vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.03.14 09:49:03 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = M6_341_700_D2_0.08_e3 PREC = Normal ENCUT = 700 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-03 EDIFFG = -0.080000000000000002 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M6_341_700_D2_0.08_e3 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.000- 25 2.04 27 2.04 29 2.05 31 2.05 33 2.06 35 2.06 2 0.000 0.000 0.500- 26 2.04 28 2.04 30 2.05 32 2.05 34 2.06 36 2.06 3 0.061 0.878 0.250- 42 2.04 41 2.04 45 2.05 46 2.05 37 2.08 38 2.08 4 0.939 0.122 0.750- 44 2.04 43 2.04 47 2.05 48 2.05 39 2.08 40 2.08 5 0.423 0.893 0.123- 13 1.46 21 1.47 9 1.48 17 1.48 6 0.685 0.893 0.377- 14 1.46 22 1.47 10 1.48 18 1.48 7 0.577 0.107 0.877- 15 1.46 23 1.47 11 1.48 19 1.48 8 0.315 0.107 0.623- 16 1.46 24 1.47 12 1.48 20 1.48 9 0.182 0.187 0.136- 5 1.48 10 0.632 0.187 0.364- 6 1.48 11 0.818 0.813 0.864- 7 1.48 12 0.368 0.813 0.636- 8 1.48 13 0.547 0.883 0.166- 5 1.46 14 0.570 0.883 0.334- 6 1.46 15 0.453 0.117 0.834- 7 1.46 16 0.430 0.117 0.666- 8 1.46 17 0.422 0.977 0.068- 5 1.48 18 0.601 0.977 0.432- 6 1.48 19 0.578 0.023 0.932- 7 1.48 20 0.399 0.023 0.568- 8 1.48 21 0.535 0.530 0.119- 5 1.47 22 0.936 0.530 0.381- 6 1.47 23 0.465 0.470 0.881- 7 1.47 24 0.064 0.470 0.619- 8 1.47 25 0.871 0.432 0.047- 53 0.78 49 0.82 1 2.04 26 0.697 0.432 0.453- 54 0.78 50 0.82 2 2.04 27 0.129 0.568 0.953- 55 0.78 51 0.82 1 2.04 28 0.303 0.568 0.547- 56 0.78 52 0.82 2 2.04 29 0.211 0.649 0.067- 57 0.78 61 0.83 1 2.05 30 0.140 0.649 0.433- 58 0.78 62 0.83 2 2.05 31 0.789 0.351 0.933- 59 0.78 63 0.83 1 2.05 32 0.860 0.351 0.567- 60 0.78 64 0.83 2 2.05 33 0.759 0.104 0.021- 65 0.79 69 0.80 1 2.06 34 0.136 0.104 0.479- 66 0.79 70 0.80 2 2.06 35 0.241 0.896 0.979- 67 0.79 71 0.80 1 2.06 36 0.864 0.896 0.521- 68 0.79 72 0.80 2 2.06 37 0.742 0.288 0.282- 73 0.78 77 0.82 3 2.08 38 0.969 0.288 0.218- 74 0.78 78 0.82 3 2.08 39 0.258 0.712 0.718- 75 0.78 79 0.82 4 2.08 40 0.031 0.712 0.782- 76 0.78 80 0.82 4 2.08 41 0.143 0.483 0.281- 85 0.75 81 0.79 3 2.04 42 0.374 0.483 0.219- 86 0.75 82 0.79 3 2.04 43 0.857 0.517 0.719- 87 0.75 83 0.79 4 2.04 44 0.626 0.517 0.781- 88 0.75 84 0.79 4 2.04 45 0.918 0.881 0.179- 89 0.81 93 0.83 3 2.05 46 0.201 0.881 0.321- 90 0.81 94 0.83 3 2.05 47 0.082 0.119 0.821- 91 0.81 95 0.83 4 2.05 48 0.799 0.119 0.679- 92 0.81 96 0.83 4 2.05 49 0.949 0.388 0.075- 25 0.82 50 0.663 0.388 0.425- 26 0.82 51 0.051 0.612 0.925- 27 0.82 52 0.337 0.612 0.575- 28 0.82 53 0.747 0.604 0.056- 25 0.78 54 0.649 0.604 0.444- 26 0.78 55 0.253 0.396 0.944- 27 0.78 56 0.351 0.396 0.556- 28 0.78 57 0.274 0.454 0.068- 29 0.78 58 0.272 0.454 0.432- 30 0.78 59 0.726 0.546 0.932- 31 0.78 60 0.728 0.546 0.568- 32 0.78 61 0.302 0.618 0.087- 29 0.83 62 0.080 0.618 0.413- 30 0.83 63 0.698 0.382 0.913- 31 0.83 64 0.920 0.382 0.587- 32 0.83 65 0.679 0.246 0.046- 33 0.79 66 0.075 0.246 0.454- 34 0.79 67 0.321 0.754 0.954- 35 0.79 68 0.925 0.754 0.546- 36 0.79 69 0.711 0.064 0.001- 33 0.80 70 0.225 0.064 0.499- 34 0.80 71 0.289 0.936 0.999- 35 0.80 72 0.775 0.936 0.501- 36 0.80 73 0.735 0.212 0.303- 37 0.78 74 0.053 0.212 0.197- 38 0.78 75 0.265 0.788 0.697- 39 0.78 76 0.947 0.788 0.803- 40 0.78 77 0.685 0.478 0.296- 37 0.82 78 0.837 0.478 0.204- 38 0.82 79 0.315 0.522 0.704- 39 0.82 80 0.163 0.522 0.796- 40 0.82 81 0.264 0.300 0.296- 41 0.79 82 0.436 0.300 0.204- 42 0.79 83 0.736 0.700 0.704- 43 0.79 84 0.564 0.700 0.796- 44 0.79 85 0.090 0.440 0.272- 41 0.75 86 0.470 0.440 0.228- 42 0.75 87 0.910 0.560 0.728- 43 0.75 88 0.530 0.560 0.772- 44 0.75 89 0.993 0.690 0.163- 45 0.81 90 0.317 0.690 0.337- 46 0.81 91 0.007 0.310 0.837- 47 0.81 92 0.683 0.310 0.663- 48 0.81 93 0.807 0.066 0.159- 45 0.83 94 0.127 0.066 0.341- 46 0.83 95 0.193 0.934 0.841- 47 0.83 96 0.873 0.934 0.659- 48 0.83 LATTYP: Found a base centered monoclinic cell. ALAT = 9.9750000000 B/A-ratio = 0.7204010025 C/A-ratio = 2.4327819548 COS(beta) = -0.1526408703 Lattice vectors: A1 = ( 4.9875000000, -3.5930000000, 0.0000000000) A2 = ( 4.9875000000, 3.5930000000, 0.0000000000) A3 = ( -3.7041360000, 0.0000000000, 23.9826325800) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry S_2 . The point group associated with its full space group is C_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry S_2 . The point group associated with its full space group is C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 859.5417 direct lattice vectors reciprocal lattice vectors 9.975000000 0.000000000 0.000000000 0.100250627 -0.139159477 0.015483786 4.987500000 3.593000000 0.000000000 0.000000000 0.278318954 0.000000000 -3.704136000 0.000000000 23.982632580 0.000000000 0.000000000 0.041696840 length of vectors 9.975000000 6.146934622 24.266999999 0.172207130 0.278318954 0.041696840 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.061040000 0.877920000 0.250000000 0.938960000 0.122080000 0.750000000 0.422630000 0.892840000 0.123080000 0.684530000 0.892840000 0.376920000 0.577370000 0.107160000 0.876920000 0.315470000 0.107160000 0.623080000 0.181820000 0.186680000 0.136010000 0.631500000 0.186680000 0.363990000 0.818180000 0.813320000 0.863990000 0.368500000 0.813320000 0.636010000 0.547140000 0.882520000 0.166420000 0.570340000 0.882520000 0.333580000 0.452860000 0.117480000 0.833580000 0.429660000 0.117480000 0.666420000 0.421710000 0.977320000 0.068330000 0.600970000 0.977320000 0.431670000 0.578290000 0.022680000 0.931670000 0.399030000 0.022680000 0.568330000 0.534800000 0.529660000 0.119160000 0.935540000 0.529660000 0.380840000 0.465200000 0.470340000 0.880840000 0.064460000 0.470340000 0.619160000 0.871470000 0.431800000 0.046830000 0.696730000 0.431800000 0.453170000 0.128530000 0.568200000 0.953170000 0.303270000 0.568200000 0.546830000 0.210830000 0.649400000 0.067220000 0.139770000 0.649400000 0.432780000 0.789170000 0.350600000 0.932780000 0.860230000 0.350600000 0.567220000 0.759420000 0.104200000 0.021440000 0.136380000 0.104200000 0.478560000 0.240580000 0.895800000 0.978560000 0.863620000 0.895800000 0.521440000 0.742190000 0.288400000 0.281920000 0.969410000 0.288400000 0.218080000 0.257810000 0.711600000 0.718080000 0.030590000 0.711600000 0.781920000 0.142530000 0.483000000 0.280580000 0.374470000 0.483000000 0.219420000 0.857470000 0.517000000 0.719420000 0.625530000 0.517000000 0.780580000 0.917970000 0.881000000 0.179280000 0.201030000 0.881000000 0.320720000 0.082030000 0.119000000 0.820720000 0.798970000 0.119000000 0.679280000 0.949000000 0.388000000 0.074800000 0.663000000 0.388000000 0.425200000 0.051000000 0.612000000 0.925200000 0.337000000 0.612000000 0.574800000 0.747000000 0.604000000 0.055800000 0.649000000 0.604000000 0.444200000 0.253000000 0.396000000 0.944200000 0.351000000 0.396000000 0.555800000 0.274000000 0.454000000 0.068100000 0.272000000 0.454000000 0.431900000 0.726000000 0.546000000 0.931900000 0.728000000 0.546000000 0.568100000 0.302000000 0.618000000 0.086800000 0.080000000 0.618000000 0.413200000 0.698000000 0.382000000 0.913200000 0.920000000 0.382000000 0.586800000 0.679000000 0.246000000 0.045600000 0.075000000 0.246000000 0.454400000 0.321000000 0.754000000 0.954400000 0.925000000 0.754000000 0.545600000 0.711000000 0.064000000 0.000800000 0.225000000 0.064000000 0.499200000 0.289000000 0.936000000 0.999200000 0.775000000 0.936000000 0.500800000 0.735000000 0.212000000 0.302700000 0.053000000 0.212000000 0.197300000 0.265000000 0.788000000 0.697300000 0.947000000 0.788000000 0.802700000 0.685000000 0.478000000 0.295700000 0.837000000 0.478000000 0.204300000 0.315000000 0.522000000 0.704300000 0.163000000 0.522000000 0.795700000 0.264000000 0.300000000 0.295800000 0.436000000 0.300000000 0.204200000 0.736000000 0.700000000 0.704200000 0.564000000 0.700000000 0.795800000 0.090000000 0.440000000 0.271500000 0.470000000 0.440000000 0.228500000 0.910000000 0.560000000 0.728500000 0.530000000 0.560000000 0.771500000 0.993000000 0.690000000 0.162700000 0.317000000 0.690000000 0.337300000 0.007000000 0.310000000 0.837300000 0.683000000 0.310000000 0.662700000 0.807000000 0.066000000 0.159200000 0.127000000 0.066000000 0.340800000 0.193000000 0.934000000 0.840800000 0.873000000 0.934000000 0.659200000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 4 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033416876 -0.046386492 0.005161262 0.333333333 -0.000000000 0.000000000 0.000000000 0.069579738 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000 0.000000000 0.041696840 0.000000000 0.000000000 1.000000000 Length of vectors 0.057402377 0.069579738 0.041696840 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Your reciprocal lattice and k-lattice belong to different lattice | | classes: | | | | The reciprocal lattice is base-centered monoclinic, | | whereas your k-lattice is triclinic. | | | | Results are often still useful ... | | | ----------------------------------------------------------------------------- WARNING: IBZKPT: internal override: KBLOWUP is changed to .FALSE. ... skipping the blow-up phase ... Subroutine IBZKPT returns following result: =========================================== Found 7 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.250000 0.000000 2.000000 0.333333 0.250000 0.000000 2.000000 -0.333333 0.250000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.033417 -0.046386 0.005161 2.000000 0.000000 0.069580 0.000000 2.000000 0.033417 0.023193 0.005161 2.000000 -0.033417 0.115966 -0.005161 2.000000 0.000000 0.139159 0.000000 1.000000 0.033417 0.092773 0.005161 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 7 k-points in BZ NKDIM = 7 number of bands NBANDS= 224 number of dos NEDOS = 301 number of ions NIONS = 96 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 448000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 22338 dimension x,y,z NGX = 70 NGY = 40 NGZ = 160 dimension x,y,z NGXF= 140 NGYF= 80 NGZF= 320 support grid NGXF= 140 NGYF= 80 NGZF= 320 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 11.67, 10.82, 10.96 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.33, 21.64, 21.92 a.u. SYSTEM = M6_341_700_D2_0.08_e3 POSCAR = M6_341_700_D2_0.08_e3 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 21.52 13.26 52.35*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-02 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.8E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.227E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 32.07 16.00 1.00 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 320.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.11E-05 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 8.95 60.42 Fermi-wavevector in a.u.,A,eV,Ry = 1.177703 2.225536 18.871072 1.386985 Thomas-Fermi vector in A = 2.314045 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 64 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 859.54 direct lattice vectors reciprocal lattice vectors 9.975000000 0.000000000 0.000000000 0.100250627 -0.139159477 0.015483786 4.987500000 3.593000000 0.000000000 0.000000000 0.278318954 0.000000000 -3.704136000 0.000000000 23.982632580 0.000000000 0.000000000 0.041696840 length of vectors 9.975000000 6.146934622 24.266999999 0.172207130 0.278318954 0.041696840 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.03341688 -0.04638649 0.00516126 0.167 0.00000000 0.06957974 0.00000000 0.167 0.03341688 0.02319325 0.00516126 0.167 -0.03341688 0.11596623 -0.00516126 0.167 0.00000000 0.13915948 0.00000000 0.083 0.03341688 0.09277298 0.00516126 0.167 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.33333333 0.00000000 0.00000000 0.167 0.00000000 0.25000000 0.00000000 0.167 0.33333333 0.25000000 0.00000000 0.167 -0.33333333 0.25000000 0.00000000 0.167 0.00000000 0.50000000 0.00000000 0.083 0.33333333 0.50000000 0.00000000 0.167 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.06104000 0.87792000 0.25000000 0.93896000 0.12208000 0.75000000 0.42263000 0.89284000 0.12308000 0.68453000 0.89284000 0.37692000 0.57737000 0.10716000 0.87692000 0.31547000 0.10716000 0.62308000 0.18182000 0.18668000 0.13601000 0.63150000 0.18668000 0.36399000 0.81818000 0.81332000 0.86399000 0.36850000 0.81332000 0.63601000 0.54714000 0.88252000 0.16642000 0.57034000 0.88252000 0.33358000 0.45286000 0.11748000 0.83358000 0.42966000 0.11748000 0.66642000 0.42171000 0.97732000 0.06833000 0.60097000 0.97732000 0.43167000 0.57829000 0.02268000 0.93167000 0.39903000 0.02268000 0.56833000 0.53480000 0.52966000 0.11916000 0.93554000 0.52966000 0.38084000 0.46520000 0.47034000 0.88084000 0.06446000 0.47034000 0.61916000 0.87147000 0.43180000 0.04683000 0.69673000 0.43180000 0.45317000 0.12853000 0.56820000 0.95317000 0.30327000 0.56820000 0.54683000 0.21083000 0.64940000 0.06722000 0.13977000 0.64940000 0.43278000 0.78917000 0.35060000 0.93278000 0.86023000 0.35060000 0.56722000 0.75942000 0.10420000 0.02144000 0.13638000 0.10420000 0.47856000 0.24058000 0.89580000 0.97856000 0.86362000 0.89580000 0.52144000 0.74219000 0.28840000 0.28192000 0.96941000 0.28840000 0.21808000 0.25781000 0.71160000 0.71808000 0.03059000 0.71160000 0.78192000 0.14253000 0.48300000 0.28058000 0.37447000 0.48300000 0.21942000 0.85747000 0.51700000 0.71942000 0.62553000 0.51700000 0.78058000 0.91797000 0.88100000 0.17928000 0.20103000 0.88100000 0.32072000 0.08203000 0.11900000 0.82072000 0.79897000 0.11900000 0.67928000 0.94900000 0.38800000 0.07480000 0.66300000 0.38800000 0.42520000 0.05100000 0.61200000 0.92520000 0.33700000 0.61200000 0.57480000 0.74700000 0.60400000 0.05580000 0.64900000 0.60400000 0.44420000 0.25300000 0.39600000 0.94420000 0.35100000 0.39600000 0.55580000 0.27400000 0.45400000 0.06810000 0.27200000 0.45400000 0.43190000 0.72600000 0.54600000 0.93190000 0.72800000 0.54600000 0.56810000 0.30200000 0.61800000 0.08680000 0.08000000 0.61800000 0.41320000 0.69800000 0.38200000 0.91320000 0.92000000 0.38200000 0.58680000 0.67900000 0.24600000 0.04560000 0.07500000 0.24600000 0.45440000 0.32100000 0.75400000 0.95440000 0.92500000 0.75400000 0.54560000 0.71100000 0.06400000 0.00080000 0.22500000 0.06400000 0.49920000 0.28900000 0.93600000 0.99920000 0.77500000 0.93600000 0.50080000 0.73500000 0.21200000 0.30270000 0.05300000 0.21200000 0.19730000 0.26500000 0.78800000 0.69730000 0.94700000 0.78800000 0.80270000 0.68500000 0.47800000 0.29570000 0.83700000 0.47800000 0.20430000 0.31500000 0.52200000 0.70430000 0.16300000 0.52200000 0.79570000 0.26400000 0.30000000 0.29580000 0.43600000 0.30000000 0.20420000 0.73600000 0.70000000 0.70420000 0.56400000 0.70000000 0.79580000 0.09000000 0.44000000 0.27150000 0.47000000 0.44000000 0.22850000 0.91000000 0.56000000 0.72850000 0.53000000 0.56000000 0.77150000 0.99300000 0.69000000 0.16270000 0.31700000 0.69000000 0.33730000 0.00700000 0.31000000 0.83730000 0.68300000 0.31000000 0.66270000 0.80700000 0.06600000 0.15920000 0.12700000 0.06600000 0.34080000 0.19300000 0.93400000 0.84080000 0.87300000 0.93400000 0.65920000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -1.85206800 0.00000000 11.99131629 4.06146600 3.15436656 5.99565815 7.19689800 0.43863344 17.98697444 8.21286869 3.20797412 2.95178242 9.88506331 3.20797412 9.03953387 3.04549531 0.38502588 21.03085016 1.37330069 0.38502588 14.94309871 2.24092146 0.67074124 3.26187786 5.88201054 0.67074124 8.72943843 9.01744254 2.92225876 20.72075472 5.37635346 2.92225876 15.25319415 9.24284769 3.17089436 3.99118971 8.85508431 3.17089436 8.00012658 2.01551631 0.42210564 19.99144287 2.40327969 0.42210564 15.98250600 8.82783714 3.51151076 1.63873328 9.27009486 3.51151076 10.35258301 2.43052686 0.08148924 22.34389930 1.98826914 0.08148924 13.63004957 7.53492440 1.90306838 2.85777050 10.56300760 1.90306838 9.13354579 3.72343960 1.68993162 21.12486208 0.69535640 1.68993162 14.84908679 10.67305106 1.55145740 1.12310668 7.42488094 1.55145740 10.86820961 0.58531294 2.04154260 22.85952590 3.83348306 2.04154260 13.11442297 5.09291973 2.33329420 1.61211256 3.03001227 2.33329420 10.37920373 6.16544427 1.25970580 22.37052002 8.22835173 1.25970580 13.60342885 8.01549532 0.37439060 0.51418764 0.10743668 0.37439060 11.47712865 3.24286868 3.21860940 23.46844494 11.15092732 3.21860940 12.50550393 7.79747023 1.03622120 6.76118378 10.30046177 1.03622120 5.23013251 3.46089377 2.55677880 17.22144880 0.95790223 2.55677880 18.75250007 2.79139277 1.73541900 6.72904705 5.33153923 1.73541900 5.26226924 8.46697123 1.85758100 17.25358553 5.92682477 1.85758100 18.72036334 12.88666075 3.16543300 4.29960637 5.21127125 3.16543300 7.69170992 -1.62829675 0.42756700 19.68302621 6.04709275 0.42756700 16.29092266 11.12435563 1.39408400 1.79390092 6.97357637 1.39408400 10.19741537 0.13400837 2.19891600 22.18873166 4.28478763 2.19891600 13.78521721 10.25708421 2.17017200 1.33823090 7.84084779 2.17017200 10.65308539 1.00127979 1.42282800 22.64440168 3.41751621 1.42282800 13.32954719 4.74522334 1.63122200 1.63321728 3.37770866 1.63122200 10.35809901 6.51314066 1.96177800 22.34941530 7.88065534 1.96177800 13.62453357 5.77320600 2.22047400 2.08169251 2.34972600 2.22047400 9.90962378 5.48515800 1.37252600 21.90094007 8.90863800 1.37252600 14.07300880 7.83104140 0.88387800 1.09360805 0.29189060 0.88387800 10.89770824 3.42732260 2.70912200 22.88902453 10.96647340 2.70912200 13.08492434 7.40846169 0.22995200 0.01918611 0.71447031 0.22995200 11.97213018 3.84990231 3.36304800 23.96344647 10.54389369 3.36304800 12.01050240 7.26773303 0.76171600 7.25954288 0.85519897 0.76171600 4.73177341 3.99063097 2.83128400 16.72308970 10.40316503 2.83128400 19.25085917 8.12158698 1.71745400 7.09166445 9.97634502 1.71745400 4.89965184 3.13677702 1.87554600 16.89096813 1.28201898 1.87554600 19.08298074 3.03396657 1.07790000 7.09406272 5.08896543 1.07790000 4.89725357 8.22439743 2.51510000 16.88856986 6.16939857 2.51510000 19.08537901 2.08657708 1.58092000 6.51128475 6.03635492 1.58092000 5.48003154 9.17178692 2.01208000 17.47134783 5.22200908 2.01208000 18.50260104 12.74388707 2.47917000 3.90197432 5.35404493 2.47917000 8.08934197 -1.48552307 1.11383000 20.08065826 5.90431907 1.11383000 15.89329061 7.78930155 0.23713800 3.81803511 0.33363045 0.23713800 8.17328118 3.46906245 3.35586200 20.16459747 10.92473355 3.35586200 15.80935140 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 36243 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 36144 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 36064 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 36152 k-point 5 : -0.3333 0.2500 0.0000 plane waves: 36141 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 36192 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 36128 maximum and minimum number of plane-waves per node : 36243 36064 maximum number of plane-waves: 36243 maximum index in each direction: IXMAX= 21 IYMAX= 13 IZMAX= 52 IXMIN= -21 IYMIN= -13 IZMIN= -52 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 90 to avoid them WARNING: aliasing errors must be expected set NGY to 54 to avoid them WARNING: aliasing errors must be expected set NGZ to 210 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 254254. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 161266. kBytes fftplans : 6034. kBytes grid : 27225. kBytes one-center: 778. kBytes wavefun : 28951. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 27 NGZ =105 (NGX =140 NGY = 80 NGZ =320) gives a total of 121905 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 320.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1162 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.186 Maximum number of real-space cells 4x 6x 1 Maximum number of reciprocal cells 3x 2x 6 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2451976E+04 (-0.1964180E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -7474.78867358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1112.64256654 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01609508 eigenvalues EBANDS = -1261.54610442 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2451.97615604 eV energy without entropy = 2451.99225112 energy(sigma->0) = 2451.98420358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.2795677E+04 (-0.2718895E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -7474.78867358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1112.64256654 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4057.23913028 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -343.70077474 eV energy without entropy = -343.70077474 energy(sigma->0) = -343.70077474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1824553E+03 (-0.1816568E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -7474.78867358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1112.64256654 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4239.69442602 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.15607048 eV energy without entropy = -526.15607048 energy(sigma->0) = -526.15607048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2041162E+01 (-0.2035491E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -7474.78867358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1112.64256654 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4241.73558816 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.19723262 eV energy without entropy = -528.19723262 energy(sigma->0) = -528.19723262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3018743E-01 (-0.3017603E-01) number of electron 319.9999976 magnetization augmentation part 32.9061406 magnetization Broyden mixing: rms(total) = 0.10282E+02 rms(broyden)= 0.10282E+02 rms(prec ) = 0.10456E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -7474.78867358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1112.64256654 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4241.76577560 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.22742005 eV energy without entropy = -528.22742005 energy(sigma->0) = -528.22742005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8373443E+02 (-0.2532139E+02) number of electron 319.9999978 magnetization augmentation part 27.5606399 magnetization Broyden mixing: rms(total) = 0.43854E+01 rms(broyden)= 0.43853E+01 rms(prec ) = 0.44107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 1.4383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8298.50416358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1167.35571837 PAW double counting = 23949.04612673 -23818.96091768 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3371.27491603 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49298963 eV energy without entropy = -444.49298963 energy(sigma->0) = -444.49298963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.2614777E+01 (-0.1706953E+01) number of electron 319.9999978 magnetization augmentation part 26.7719825 magnetization Broyden mixing: rms(total) = 0.23438E+01 rms(broyden)= 0.23438E+01 rms(prec ) = 0.23524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6712 0.9972 2.3451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8530.89597406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1183.10969749 PAW double counting = 33713.76949675 -33585.68004978 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3150.02654515 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.87821219 eV energy without entropy = -441.87821219 energy(sigma->0) = -441.87821219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.4038777E+00 (-0.1343914E+00) number of electron 319.9999978 magnetization augmentation part 26.9608011 magnetization Broyden mixing: rms(total) = 0.20643E+00 rms(broyden)= 0.20643E+00 rms(prec ) = 0.21128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 2.1976 0.9832 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8590.42088319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.08159204 PAW double counting = 41020.73362345 -40892.45132324 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3095.26250608 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.47433446 eV energy without entropy = -441.47433446 energy(sigma->0) = -441.47433446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1518362E-01 (-0.1667531E-01) number of electron 319.9999978 magnetization augmentation part 26.9531842 magnetization Broyden mixing: rms(total) = 0.92751E-01 rms(broyden)= 0.92750E-01 rms(prec ) = 0.96602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 2.3203 1.0186 1.0186 1.5823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8586.26721384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1187.84955094 PAW double counting = 40387.92633258 -40259.69355302 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3099.14979729 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.48951808 eV energy without entropy = -441.48951808 energy(sigma->0) = -441.48951808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1810279E-01 (-0.2165556E-02) number of electron 319.9999978 magnetization augmentation part 26.9476934 magnetization Broyden mixing: rms(total) = 0.35958E-01 rms(broyden)= 0.35958E-01 rms(prec ) = 0.37755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5652 2.3672 2.2837 0.9762 1.0995 1.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8594.47098428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.52525591 PAW double counting = 40549.28143028 -40421.07441354 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3091.61407180 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.50762087 eV energy without entropy = -441.50762087 energy(sigma->0) = -441.50762087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.5134826E-02 (-0.6719800E-03) number of electron 319.9999978 magnetization augmentation part 26.9457864 magnetization Broyden mixing: rms(total) = 0.92333E-02 rms(broyden)= 0.92327E-02 rms(prec ) = 0.10208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5145 2.5979 2.2810 1.0219 1.0219 1.0820 1.0820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8598.00257393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.79356719 PAW double counting = 40470.59086571 -40342.39086884 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3088.34890840 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.51275570 eV energy without entropy = -441.51275570 energy(sigma->0) = -441.51275570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.4954033E-03 (-0.8891541E-04) number of electron 319.9999978 magnetization augmentation part 26.9457864 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8598.72793927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.84652738 PAW double counting = 40456.71036690 -40328.51078374 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3087.67658493 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.51325110 eV energy without entropy = -441.51325110 energy(sigma->0) = -441.51325110 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.6681 2 -39.6681 3 -40.0301 4 -40.0301 5 -94.7228 6 -94.7228 7 -94.7228 8 -94.7228 9 -74.4102 10 -74.4102 11 -74.4102 12 -74.4102 13 -74.3889 14 -74.3889 15 -74.3889 16 -74.3889 17 -74.2431 18 -74.2431 19 -74.2431 20 -74.2431 21 -74.4421 22 -74.4422 23 -74.4421 24 -74.4422 25 -76.5934 26 -76.5934 27 -76.5934 28 -76.5934 29 -76.3711 30 -76.3711 31 -76.3711 32 -76.3711 33 -76.6552 34 -76.6552 35 -76.6552 36 -76.6552 37 -76.8863 38 -76.8862 39 -76.8863 40 -76.8862 41 -77.1346 42 -77.1346 43 -77.1346 44 -77.1346 45 -76.6663 46 -76.6663 47 -76.6663 48 -76.6663 49 -43.0854 50 -43.0855 51 -43.0854 52 -43.0855 53 -45.0791 54 -45.0791 55 -45.0791 56 -45.0791 57 -44.4786 58 -44.4786 59 -44.4786 60 -44.4786 61 -42.5499 62 -42.5500 63 -42.5499 64 -42.5500 65 -44.3214 66 -44.3214 67 -44.3214 68 -44.3214 69 -44.1429 70 -44.1428 71 -44.1429 72 -44.1428 73 -45.2923 74 -45.2924 75 -45.2923 76 -45.2924 77 -43.1594 78 -43.1594 79 -43.1594 80 -43.1594 81 -44.6572 82 -44.6573 83 -44.6572 84 -44.6573 85 -46.8391 86 -46.8390 87 -46.8391 88 -46.8390 89 -43.8168 90 -43.8168 91 -43.8168 92 -43.8168 93 -42.9233 94 -42.9233 95 -42.9233 96 -42.9233 E-fermi : -0.4477 XC(G=0): -8.1262 alpha+bet : -6.7750 Fermi energy: -0.4476764028 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9731 2.00000 2 -23.9728 2.00000 3 -23.8750 2.00000 4 -23.8748 2.00000 5 -23.5480 2.00000 6 -23.5419 2.00000 7 -23.5187 2.00000 8 -23.5132 2.00000 9 -23.3058 2.00000 10 -23.2927 2.00000 11 -23.2603 2.00000 12 -23.2448 2.00000 13 -23.1406 2.00000 14 -23.1373 2.00000 15 -23.1060 2.00000 16 -23.1055 2.00000 17 -22.9900 2.00000 18 -22.9900 2.00000 19 -22.9525 2.00000 20 -22.9525 2.00000 21 -22.7825 2.00000 22 -22.7807 2.00000 23 -22.7746 2.00000 24 -22.7712 2.00000 25 -22.7699 2.00000 26 -22.7686 2.00000 27 -22.7683 2.00000 28 -22.7679 2.00000 29 -19.1764 2.00000 30 -19.1749 2.00000 31 -19.1737 2.00000 32 -19.1723 2.00000 33 -19.1308 2.00000 34 -19.1299 2.00000 35 -19.1293 2.00000 36 -19.1284 2.00000 37 -18.9582 2.00000 38 -18.9581 2.00000 39 -18.9547 2.00000 40 -18.9545 2.00000 41 -11.1033 2.00000 42 -11.0962 2.00000 43 -11.0442 2.00000 44 -11.0401 2.00000 45 -10.9941 2.00000 46 -10.9890 2.00000 47 -10.9377 2.00000 48 -10.9373 2.00000 49 -10.8514 2.00000 50 -10.8511 2.00000 51 -10.7386 2.00000 52 -10.7358 2.00000 53 -10.6592 2.00000 54 -10.6585 2.00000 55 -10.5726 2.00000 56 -10.5722 2.00000 57 -10.2392 2.00000 58 -10.2391 2.00000 59 -10.2022 2.00000 60 -10.2020 2.00000 61 -9.9272 2.00000 62 -9.9271 2.00000 63 -9.8674 2.00000 64 -9.8673 2.00000 65 -8.7297 2.00000 66 -8.6812 2.00000 67 -8.6677 2.00000 68 -8.6142 2.00000 69 -7.5845 2.00000 70 -7.5598 2.00000 71 -7.3756 2.00000 72 -7.3549 2.00000 73 -6.8243 2.00000 74 -6.8021 2.00000 75 -6.7080 2.00000 76 -6.6438 2.00000 77 -6.6202 2.00000 78 -6.5122 2.00000 79 -6.4487 2.00000 80 -6.3588 2.00000 81 -6.3535 2.00000 82 -6.3330 2.00000 83 -6.3187 2.00000 84 -6.2015 2.00000 85 -6.1652 2.00000 86 -6.1083 2.00000 87 -6.0974 2.00000 88 -6.0515 2.00000 89 -6.0495 2.00000 90 -6.0227 2.00000 91 -6.0216 2.00000 92 -5.9635 2.00000 93 -5.9184 2.00000 94 -5.8313 2.00000 95 -5.7133 2.00000 96 -5.7018 2.00000 97 -5.6174 2.00000 98 -5.5310 2.00000 99 -5.5098 2.00000 100 -5.4407 2.00000 101 -5.4379 2.00000 102 -5.4223 2.00000 103 -5.3744 2.00000 104 -5.3511 2.00000 105 -4.3671 2.00000 106 -4.3639 2.00000 107 -4.0491 2.00000 108 -3.9893 2.00000 109 -3.9844 2.00000 110 -3.9286 2.00000 111 -3.7576 2.00000 112 -3.7564 2.00000 113 -3.6404 2.00000 114 -3.6193 2.00000 115 -3.5171 2.00000 116 -3.4736 2.00000 117 -3.4381 2.00000 118 -3.4361 2.00000 119 -3.3430 2.00000 120 -3.3292 2.00000 121 -3.3188 2.00000 122 -3.2948 2.00000 123 -3.2656 2.00000 124 -3.2583 2.00000 125 -3.1661 2.00000 126 -3.1516 2.00000 127 -3.1405 2.00000 128 -3.1124 2.00000 129 -3.0951 2.00000 130 -3.0919 2.00000 131 -3.0812 2.00000 132 -3.0615 2.00000 133 -2.9440 2.00000 134 -2.9425 2.00000 135 -2.9152 2.00000 136 -2.9021 2.00000 137 -2.8745 2.00000 138 -2.8555 2.00000 139 -2.8463 2.00000 140 -2.8185 2.00000 141 -2.7443 2.00000 142 -2.7390 2.00000 143 -2.7229 2.00000 144 -2.6914 2.00000 145 -2.6874 2.00000 146 -2.6523 2.00000 147 -2.6504 2.00000 148 -2.6359 2.00000 149 -0.9088 2.00000 150 -0.9046 2.00000 151 -0.9038 2.00000 152 -0.8994 2.00000 153 -0.8217 2.00000 154 -0.8128 2.00000 155 -0.8007 2.00000 156 -0.7969 2.00000 157 -0.7836 2.00000 158 -0.7727 2.00000 159 -0.7634 2.00000 160 -0.7394 2.00000 161 4.2387 0.00000 162 4.6037 0.00000 163 4.6993 0.00000 164 5.4462 0.00000 165 5.9524 0.00000 166 6.6513 0.00000 167 7.1900 0.00000 168 7.6867 0.00000 169 7.7457 0.00000 170 7.8494 0.00000 171 7.8608 0.00000 172 7.9641 0.00000 173 7.9704 0.00000 174 8.0198 0.00000 175 8.0364 0.00000 176 8.1838 0.00000 177 8.2395 0.00000 178 8.3822 0.00000 179 8.4443 0.00000 180 8.5338 0.00000 181 8.5358 0.00000 182 8.5420 0.00000 183 8.6661 0.00000 184 8.6773 0.00000 185 8.8062 0.00000 186 8.8189 0.00000 187 8.9225 0.00000 188 8.9352 0.00000 189 8.9475 0.00000 190 9.0892 0.00000 191 9.2625 0.00000 192 9.3109 0.00000 193 9.3421 0.00000 194 9.4132 0.00000 195 9.4185 0.00000 196 9.4714 0.00000 197 9.5265 0.00000 198 9.5826 0.00000 199 9.5985 0.00000 200 9.6568 0.00000 201 9.7601 0.00000 202 9.8128 0.00000 203 9.8225 0.00000 204 9.8319 0.00000 205 10.0077 0.00000 206 10.0366 0.00000 207 10.1002 0.00000 208 10.1030 0.00000 209 10.1348 0.00000 210 10.2604 0.00000 211 10.2714 0.00000 212 10.3002 0.00000 213 10.3954 0.00000 214 10.4995 0.00000 215 10.5038 0.00000 216 10.5892 0.00000 217 10.6766 0.00000 218 10.7599 0.00000 219 10.8649 0.00000 220 10.9640 0.00000 221 10.9659 0.00000 222 11.1901 0.00000 223 11.2038 0.00000 224 11.3195 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.9568 2.00000 2 -23.9568 2.00000 3 -23.8807 2.00000 4 -23.8807 2.00000 5 -23.5262 2.00000 6 -23.5083 2.00000 7 -23.4926 2.00000 8 -23.4727 2.00000 9 -23.3132 2.00000 10 -23.3075 2.00000 11 -23.2551 2.00000 12 -23.2477 2.00000 13 -23.1857 2.00000 14 -23.1386 2.00000 15 -23.1320 2.00000 16 -23.1047 2.00000 17 -23.0100 2.00000 18 -23.0091 2.00000 19 -22.9517 2.00000 20 -22.9361 2.00000 21 -22.8039 2.00000 22 -22.7898 2.00000 23 -22.7862 2.00000 24 -22.7822 2.00000 25 -22.7779 2.00000 26 -22.7757 2.00000 27 -22.7734 2.00000 28 -22.7679 2.00000 29 -19.1749 2.00000 30 -19.1741 2.00000 31 -19.1716 2.00000 32 -19.1708 2.00000 33 -19.1205 2.00000 34 -19.1198 2.00000 35 -19.1165 2.00000 36 -19.1150 2.00000 37 -18.9559 2.00000 38 -18.9532 2.00000 39 -18.9514 2.00000 40 -18.9496 2.00000 41 -11.1030 2.00000 42 -11.0854 2.00000 43 -11.0653 2.00000 44 -11.0434 2.00000 45 -11.0108 2.00000 46 -10.9975 2.00000 47 -10.9363 2.00000 48 -10.9156 2.00000 49 -10.8972 2.00000 50 -10.8891 2.00000 51 -10.7604 2.00000 52 -10.7553 2.00000 53 -10.7012 2.00000 54 -10.6994 2.00000 55 -10.6003 2.00000 56 -10.5990 2.00000 57 -10.2404 2.00000 58 -10.2315 2.00000 59 -10.2281 2.00000 60 -10.2156 2.00000 61 -9.9620 2.00000 62 -9.9318 2.00000 63 -9.8944 2.00000 64 -9.8739 2.00000 65 -8.5338 2.00000 66 -8.4965 2.00000 67 -8.4625 2.00000 68 -8.4191 2.00000 69 -7.6480 2.00000 70 -7.6446 2.00000 71 -7.3846 2.00000 72 -7.3783 2.00000 73 -6.7655 2.00000 74 -6.7544 2.00000 75 -6.6277 2.00000 76 -6.6016 2.00000 77 -6.5729 2.00000 78 -6.5322 2.00000 79 -6.5175 2.00000 80 -6.4314 2.00000 81 -6.3532 2.00000 82 -6.3309 2.00000 83 -6.2788 2.00000 84 -6.2273 2.00000 85 -6.1880 2.00000 86 -6.1479 2.00000 87 -6.1010 2.00000 88 -6.0602 2.00000 89 -6.0409 2.00000 90 -6.0086 2.00000 91 -5.9536 2.00000 92 -5.9325 2.00000 93 -5.9164 2.00000 94 -5.8925 2.00000 95 -5.7195 2.00000 96 -5.6783 2.00000 97 -5.6000 2.00000 98 -5.5757 2.00000 99 -5.5477 2.00000 100 -5.5311 2.00000 101 -5.4568 2.00000 102 -5.4334 2.00000 103 -5.3616 2.00000 104 -5.3129 2.00000 105 -4.3139 2.00000 106 -4.3110 2.00000 107 -4.0415 2.00000 108 -4.0047 2.00000 109 -3.9110 2.00000 110 -3.8880 2.00000 111 -3.8098 2.00000 112 -3.7944 2.00000 113 -3.6390 2.00000 114 -3.6342 2.00000 115 -3.5863 2.00000 116 -3.5685 2.00000 117 -3.4931 2.00000 118 -3.4486 2.00000 119 -3.4083 2.00000 120 -3.3743 2.00000 121 -3.3667 2.00000 122 -3.2926 2.00000 123 -3.2714 2.00000 124 -3.2422 2.00000 125 -3.2193 2.00000 126 -3.1931 2.00000 127 -3.1724 2.00000 128 -3.1546 2.00000 129 -3.1289 2.00000 130 -3.1057 2.00000 131 -3.0980 2.00000 132 -3.0864 2.00000 133 -3.0623 2.00000 134 -2.9927 2.00000 135 -2.9245 2.00000 136 -2.8819 2.00000 137 -2.8690 2.00000 138 -2.8282 2.00000 139 -2.8087 2.00000 140 -2.7747 2.00000 141 -2.7668 2.00000 142 -2.7587 2.00000 143 -2.7119 2.00000 144 -2.7052 2.00000 145 -2.6966 2.00000 146 -2.6668 2.00000 147 -2.6630 2.00000 148 -2.6463 2.00000 149 -0.9379 2.00000 150 -0.9352 2.00000 151 -0.9255 2.00000 152 -0.9247 2.00000 153 -0.8072 2.00000 154 -0.8008 2.00000 155 -0.7986 2.00000 156 -0.7812 2.00000 157 -0.7711 2.00000 158 -0.7665 2.00000 159 -0.7404 2.00000 160 -0.7343 2.00000 161 4.9658 0.00000 162 5.2313 0.00000 163 5.4046 0.00000 164 6.0076 0.00000 165 6.3701 0.00000 166 6.6197 0.00000 167 6.6998 0.00000 168 6.7604 0.00000 169 7.2449 0.00000 170 7.3427 0.00000 171 7.4345 0.00000 172 7.5620 0.00000 173 7.9133 0.00000 174 7.9918 0.00000 175 8.1181 0.00000 176 8.2088 0.00000 177 8.2568 0.00000 178 8.3710 0.00000 179 8.4546 0.00000 180 8.5100 0.00000 181 8.5698 0.00000 182 8.6331 0.00000 183 8.6741 0.00000 184 8.7131 0.00000 185 8.7584 0.00000 186 8.7603 0.00000 187 8.8137 0.00000 188 8.8925 0.00000 189 8.9307 0.00000 190 8.9699 0.00000 191 8.9951 0.00000 192 9.1130 0.00000 193 9.1707 0.00000 194 9.2320 0.00000 195 9.3186 0.00000 196 9.3772 0.00000 197 9.4435 0.00000 198 9.4925 0.00000 199 9.5985 0.00000 200 9.6242 0.00000 201 9.6624 0.00000 202 9.8002 0.00000 203 9.8213 0.00000 204 9.9119 0.00000 205 10.0809 0.00000 206 10.1419 0.00000 207 10.1969 0.00000 208 10.2447 0.00000 209 10.3357 0.00000 210 10.3925 0.00000 211 10.4526 0.00000 212 10.4747 0.00000 213 10.5652 0.00000 214 10.6472 0.00000 215 10.6821 0.00000 216 10.7897 0.00000 217 10.8122 0.00000 218 10.8832 0.00000 219 10.9372 0.00000 220 11.0340 0.00000 221 11.0540 0.00000 222 11.1915 0.00000 223 11.2392 0.00000 224 11.3327 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -23.9521 2.00000 2 -23.9520 2.00000 3 -23.8818 2.00000 4 -23.8818 2.00000 5 -23.4985 2.00000 6 -23.4965 2.00000 7 -23.4835 2.00000 8 -23.4805 2.00000 9 -23.3161 2.00000 10 -23.3116 2.00000 11 -23.2518 2.00000 12 -23.2471 2.00000 13 -23.1717 2.00000 14 -23.1707 2.00000 15 -23.1237 2.00000 16 -23.1234 2.00000 17 -23.0173 2.00000 18 -23.0171 2.00000 19 -22.9413 2.00000 20 -22.9412 2.00000 21 -22.8013 2.00000 22 -22.8001 2.00000 23 -22.7905 2.00000 24 -22.7884 2.00000 25 -22.7785 2.00000 26 -22.7773 2.00000 27 -22.7713 2.00000 28 -22.7708 2.00000 29 -19.1747 2.00000 30 -19.1730 2.00000 31 -19.1718 2.00000 32 -19.1700 2.00000 33 -19.1150 2.00000 34 -19.1143 2.00000 35 -19.1138 2.00000 36 -19.1130 2.00000 37 -18.9521 2.00000 38 -18.9520 2.00000 39 -18.9505 2.00000 40 -18.9504 2.00000 41 -11.1006 2.00000 42 -11.0713 2.00000 43 -11.0620 2.00000 44 -11.0459 2.00000 45 -11.0356 2.00000 46 -10.9960 2.00000 47 -10.9423 2.00000 48 -10.9173 2.00000 49 -10.9171 2.00000 50 -10.9018 2.00000 51 -10.7583 2.00000 52 -10.7497 2.00000 53 -10.7172 2.00000 54 -10.7161 2.00000 55 -10.6096 2.00000 56 -10.6078 2.00000 57 -10.2374 2.00000 58 -10.2370 2.00000 59 -10.2262 2.00000 60 -10.2261 2.00000 61 -9.9529 2.00000 62 -9.9527 2.00000 63 -9.8887 2.00000 64 -9.8885 2.00000 65 -8.4355 2.00000 66 -8.4144 2.00000 67 -8.4025 2.00000 68 -8.3809 2.00000 69 -7.6784 2.00000 70 -7.6779 2.00000 71 -7.3851 2.00000 72 -7.3837 2.00000 73 -6.7270 2.00000 74 -6.7121 2.00000 75 -6.6281 2.00000 76 -6.6196 2.00000 77 -6.5684 2.00000 78 -6.5369 2.00000 79 -6.5366 2.00000 80 -6.4498 2.00000 81 -6.3736 2.00000 82 -6.3075 2.00000 83 -6.2664 2.00000 84 -6.2607 2.00000 85 -6.1459 2.00000 86 -6.1326 2.00000 87 -6.1266 2.00000 88 -6.1113 2.00000 89 -6.0041 2.00000 90 -5.9858 2.00000 91 -5.9574 2.00000 92 -5.9529 2.00000 93 -5.9157 2.00000 94 -5.9106 2.00000 95 -5.7155 2.00000 96 -5.6919 2.00000 97 -5.5810 2.00000 98 -5.5805 2.00000 99 -5.5453 2.00000 100 -5.5237 2.00000 101 -5.4984 2.00000 102 -5.4688 2.00000 103 -5.3169 2.00000 104 -5.3125 2.00000 105 -4.2890 2.00000 106 -4.2846 2.00000 107 -4.0493 2.00000 108 -4.0266 2.00000 109 -3.8970 2.00000 110 -3.8786 2.00000 111 -3.8328 2.00000 112 -3.8262 2.00000 113 -3.6395 2.00000 114 -3.5914 2.00000 115 -3.5882 2.00000 116 -3.5348 2.00000 117 -3.4838 2.00000 118 -3.4833 2.00000 119 -3.4338 2.00000 120 -3.4160 2.00000 121 -3.3832 2.00000 122 -3.3356 2.00000 123 -3.3316 2.00000 124 -3.3162 2.00000 125 -3.2147 2.00000 126 -3.1915 2.00000 127 -3.1834 2.00000 128 -3.1359 2.00000 129 -3.1337 2.00000 130 -3.1028 2.00000 131 -3.0993 2.00000 132 -3.0977 2.00000 133 -3.0371 2.00000 134 -3.0332 2.00000 135 -2.8879 2.00000 136 -2.8654 2.00000 137 -2.8372 2.00000 138 -2.8242 2.00000 139 -2.7992 2.00000 140 -2.7849 2.00000 141 -2.7597 2.00000 142 -2.7501 2.00000 143 -2.7494 2.00000 144 -2.7326 2.00000 145 -2.7044 2.00000 146 -2.6784 2.00000 147 -2.6699 2.00000 148 -2.6341 2.00000 149 -0.9504 2.00000 150 -0.9466 2.00000 151 -0.9347 2.00000 152 -0.9312 2.00000 153 -0.8029 2.00000 154 -0.7901 2.00000 155 -0.7890 2.00000 156 -0.7846 2.00000 157 -0.7784 2.00000 158 -0.7516 2.00000 159 -0.7471 2.00000 160 -0.7275 2.00000 161 5.2649 0.00000 162 5.5402 0.00000 163 5.6660 0.00000 164 6.2773 0.00000 165 6.5400 0.00000 166 6.7228 0.00000 167 6.7957 0.00000 168 6.8388 0.00000 169 7.1580 0.00000 170 7.2681 0.00000 171 7.3447 0.00000 172 7.3547 0.00000 173 7.4819 0.00000 174 7.7403 0.00000 175 7.8168 0.00000 176 7.8540 0.00000 177 8.0583 0.00000 178 8.0699 0.00000 179 8.3234 0.00000 180 8.4101 0.00000 181 8.5039 0.00000 182 8.5298 0.00000 183 8.6280 0.00000 184 8.6644 0.00000 185 8.7354 0.00000 186 8.7375 0.00000 187 8.7777 0.00000 188 8.8667 0.00000 189 8.9493 0.00000 190 8.9833 0.00000 191 9.0116 0.00000 192 9.0883 0.00000 193 9.1130 0.00000 194 9.1732 0.00000 195 9.3188 0.00000 196 9.3434 0.00000 197 9.4680 0.00000 198 9.5376 0.00000 199 9.6393 0.00000 200 9.8341 0.00000 201 9.8714 0.00000 202 9.9084 0.00000 203 9.9554 0.00000 204 10.0385 0.00000 205 10.1154 0.00000 206 10.2865 0.00000 207 10.3424 0.00000 208 10.3777 0.00000 209 10.3793 0.00000 210 10.4987 0.00000 211 10.5286 0.00000 212 10.5986 0.00000 213 10.6612 0.00000 214 10.6812 0.00000 215 10.7496 0.00000 216 10.7634 0.00000 217 10.8958 0.00000 218 11.0382 0.00000 219 11.0586 0.00000 220 11.0782 0.00000 221 11.2062 0.00000 222 11.2209 0.00000 223 11.2467 0.00000 224 11.3150 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.9625 2.00000 2 -23.9624 2.00000 3 -23.8791 2.00000 4 -23.8790 2.00000 5 -23.5320 2.00000 6 -23.5168 2.00000 7 -23.5059 2.00000 8 -23.4890 2.00000 9 -23.3097 2.00000 10 -23.3006 2.00000 11 -23.2566 2.00000 12 -23.2473 2.00000 13 -23.1670 2.00000 14 -23.1403 2.00000 15 -23.1228 2.00000 16 -23.1077 2.00000 17 -23.0020 2.00000 18 -23.0001 2.00000 19 -22.9537 2.00000 20 -22.9434 2.00000 21 -22.7948 2.00000 22 -22.7865 2.00000 23 -22.7810 2.00000 24 -22.7795 2.00000 25 -22.7755 2.00000 26 -22.7734 2.00000 27 -22.7708 2.00000 28 -22.7671 2.00000 29 -19.1760 2.00000 30 -19.1754 2.00000 31 -19.1728 2.00000 32 -19.1723 2.00000 33 -19.1258 2.00000 34 -19.1249 2.00000 35 -19.1232 2.00000 36 -19.1220 2.00000 37 -18.9554 2.00000 38 -18.9528 2.00000 39 -18.9523 2.00000 40 -18.9501 2.00000 41 -11.0994 2.00000 42 -11.0914 2.00000 43 -11.0535 2.00000 44 -11.0433 2.00000 45 -11.0073 2.00000 46 -10.9952 2.00000 47 -10.9341 2.00000 48 -10.9207 2.00000 49 -10.8711 2.00000 50 -10.8680 2.00000 51 -10.7495 2.00000 52 -10.7466 2.00000 53 -10.6810 2.00000 54 -10.6805 2.00000 55 -10.5838 2.00000 56 -10.5831 2.00000 57 -10.2474 2.00000 58 -10.2399 2.00000 59 -10.2233 2.00000 60 -10.2118 2.00000 61 -9.9494 2.00000 62 -9.9317 2.00000 63 -9.8826 2.00000 64 -9.8715 2.00000 65 -8.6119 2.00000 66 -8.5706 2.00000 67 -8.5504 2.00000 68 -8.5048 2.00000 69 -7.6236 2.00000 70 -7.6131 2.00000 71 -7.3810 2.00000 72 -7.3739 2.00000 73 -6.7914 2.00000 74 -6.7818 2.00000 75 -6.6434 2.00000 76 -6.5985 2.00000 77 -6.5756 2.00000 78 -6.4942 2.00000 79 -6.4763 2.00000 80 -6.4044 2.00000 81 -6.3560 2.00000 82 -6.3225 2.00000 83 -6.2926 2.00000 84 -6.2305 2.00000 85 -6.1771 2.00000 86 -6.1551 2.00000 87 -6.0956 2.00000 88 -6.0658 2.00000 89 -6.0502 2.00000 90 -6.0272 2.00000 91 -6.0076 2.00000 92 -5.9353 2.00000 93 -5.9082 2.00000 94 -5.8824 2.00000 95 -5.7181 2.00000 96 -5.6993 2.00000 97 -5.6196 2.00000 98 -5.5698 2.00000 99 -5.5460 2.00000 100 -5.4899 2.00000 101 -5.4318 2.00000 102 -5.4184 2.00000 103 -5.3676 2.00000 104 -5.3362 2.00000 105 -4.3289 2.00000 106 -4.3261 2.00000 107 -4.0376 2.00000 108 -3.9990 2.00000 109 -3.9313 2.00000 110 -3.9093 2.00000 111 -3.7696 2.00000 112 -3.7643 2.00000 113 -3.6474 2.00000 114 -3.6387 2.00000 115 -3.5560 2.00000 116 -3.5253 2.00000 117 -3.5050 2.00000 118 -3.4136 2.00000 119 -3.3887 2.00000 120 -3.3645 2.00000 121 -3.3353 2.00000 122 -3.2731 2.00000 123 -3.2586 2.00000 124 -3.2484 2.00000 125 -3.1918 2.00000 126 -3.1748 2.00000 127 -3.1688 2.00000 128 -3.1423 2.00000 129 -3.1307 2.00000 130 -3.1100 2.00000 131 -3.0874 2.00000 132 -3.0676 2.00000 133 -3.0449 2.00000 134 -2.9837 2.00000 135 -2.9157 2.00000 136 -2.8961 2.00000 137 -2.8713 2.00000 138 -2.8330 2.00000 139 -2.8212 2.00000 140 -2.8106 2.00000 141 -2.7719 2.00000 142 -2.7643 2.00000 143 -2.7190 2.00000 144 -2.7036 2.00000 145 -2.6838 2.00000 146 -2.6640 2.00000 147 -2.6465 2.00000 148 -2.6365 2.00000 149 -0.9150 2.00000 150 -0.9122 2.00000 151 -0.9106 2.00000 152 -0.9090 2.00000 153 -0.8110 2.00000 154 -0.8087 2.00000 155 -0.7986 2.00000 156 -0.7916 2.00000 157 -0.7748 2.00000 158 -0.7745 2.00000 159 -0.7475 2.00000 160 -0.7399 2.00000 161 4.6361 0.00000 162 4.9207 0.00000 163 5.0973 0.00000 164 5.7290 0.00000 165 6.1645 0.00000 166 6.7211 0.00000 167 7.0913 0.00000 168 7.1690 0.00000 169 7.4415 0.00000 170 7.5266 0.00000 171 7.6491 0.00000 172 7.6954 0.00000 173 7.9309 0.00000 174 8.0278 0.00000 175 8.1259 0.00000 176 8.1339 0.00000 177 8.2265 0.00000 178 8.2788 0.00000 179 8.4072 0.00000 180 8.4546 0.00000 181 8.5364 0.00000 182 8.5923 0.00000 183 8.6745 0.00000 184 8.7467 0.00000 185 8.7525 0.00000 186 8.7875 0.00000 187 8.8665 0.00000 188 8.9069 0.00000 189 8.9327 0.00000 190 9.0184 0.00000 191 9.0885 0.00000 192 9.1506 0.00000 193 9.2075 0.00000 194 9.2687 0.00000 195 9.3784 0.00000 196 9.4135 0.00000 197 9.4480 0.00000 198 9.4875 0.00000 199 9.5564 0.00000 200 9.6934 0.00000 201 9.7120 0.00000 202 9.7636 0.00000 203 9.9004 0.00000 204 9.9245 0.00000 205 9.9804 0.00000 206 9.9970 0.00000 207 10.1044 0.00000 208 10.2163 0.00000 209 10.2747 0.00000 210 10.3014 0.00000 211 10.3471 0.00000 212 10.4373 0.00000 213 10.4808 0.00000 214 10.5733 0.00000 215 10.5803 0.00000 216 10.6902 0.00000 217 10.7818 0.00000 218 10.8130 0.00000 219 10.8955 0.00000 220 10.9692 0.00000 221 11.1017 0.00000 222 11.1862 0.00000 223 11.2658 0.00000 224 11.2965 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.9472 2.00000 2 -23.9472 2.00000 3 -23.8863 2.00000 4 -23.8863 2.00000 5 -23.4987 2.00000 6 -23.4832 2.00000 7 -23.4737 2.00000 8 -23.4566 2.00000 9 -23.3225 2.00000 10 -23.3194 2.00000 11 -23.2545 2.00000 12 -23.2522 2.00000 13 -23.1880 2.00000 14 -23.1612 2.00000 15 -23.1386 2.00000 16 -23.1247 2.00000 17 -23.0114 2.00000 18 -23.0112 2.00000 19 -22.9523 2.00000 20 -22.9431 2.00000 21 -22.8081 2.00000 22 -22.7984 2.00000 23 -22.7917 2.00000 24 -22.7889 2.00000 25 -22.7776 2.00000 26 -22.7751 2.00000 27 -22.7723 2.00000 28 -22.7697 2.00000 29 -19.1768 2.00000 30 -19.1760 2.00000 31 -19.1735 2.00000 32 -19.1727 2.00000 33 -19.1214 2.00000 34 -19.1203 2.00000 35 -19.1190 2.00000 36 -19.1177 2.00000 37 -18.9478 2.00000 38 -18.9457 2.00000 39 -18.9453 2.00000 40 -18.9438 2.00000 41 -11.1043 2.00000 42 -11.0861 2.00000 43 -11.0590 2.00000 44 -11.0389 2.00000 45 -11.0117 2.00000 46 -11.0049 2.00000 47 -10.9203 2.00000 48 -10.9102 2.00000 49 -10.9019 2.00000 50 -10.8961 2.00000 51 -10.7480 2.00000 52 -10.7417 2.00000 53 -10.6997 2.00000 54 -10.6971 2.00000 55 -10.5933 2.00000 56 -10.5926 2.00000 57 -10.2600 2.00000 58 -10.2461 2.00000 59 -10.2386 2.00000 60 -10.2307 2.00000 61 -9.9635 2.00000 62 -9.9485 2.00000 63 -9.8907 2.00000 64 -9.8814 2.00000 65 -8.4631 2.00000 66 -8.4368 2.00000 67 -8.4121 2.00000 68 -8.3826 2.00000 69 -7.6858 2.00000 70 -7.6844 2.00000 71 -7.3964 2.00000 72 -7.3913 2.00000 73 -6.7598 2.00000 74 -6.7580 2.00000 75 -6.5557 2.00000 76 -6.5371 2.00000 77 -6.4919 2.00000 78 -6.4745 2.00000 79 -6.4514 2.00000 80 -6.3843 2.00000 81 -6.3619 2.00000 82 -6.3135 2.00000 83 -6.2948 2.00000 84 -6.2304 2.00000 85 -6.2159 2.00000 86 -6.1874 2.00000 87 -6.1304 2.00000 88 -6.1115 2.00000 89 -6.0931 2.00000 90 -6.0480 2.00000 91 -5.9944 2.00000 92 -5.9439 2.00000 93 -5.9056 2.00000 94 -5.8993 2.00000 95 -5.7281 2.00000 96 -5.7146 2.00000 97 -5.6525 2.00000 98 -5.6272 2.00000 99 -5.5926 2.00000 100 -5.5893 2.00000 101 -5.4241 2.00000 102 -5.4174 2.00000 103 -5.3403 2.00000 104 -5.3123 2.00000 105 -4.2615 2.00000 106 -4.2610 2.00000 107 -4.0069 2.00000 108 -3.9884 2.00000 109 -3.8713 2.00000 110 -3.8433 2.00000 111 -3.8222 2.00000 112 -3.7984 2.00000 113 -3.6705 2.00000 114 -3.6318 2.00000 115 -3.5925 2.00000 116 -3.5728 2.00000 117 -3.5116 2.00000 118 -3.4793 2.00000 119 -3.4592 2.00000 120 -3.4078 2.00000 121 -3.3550 2.00000 122 -3.3439 2.00000 123 -3.3044 2.00000 124 -3.2608 2.00000 125 -3.2364 2.00000 126 -3.2225 2.00000 127 -3.1682 2.00000 128 -3.1633 2.00000 129 -3.1353 2.00000 130 -3.1143 2.00000 131 -3.0977 2.00000 132 -3.0720 2.00000 133 -3.0648 2.00000 134 -3.0116 2.00000 135 -2.9137 2.00000 136 -2.8935 2.00000 137 -2.8730 2.00000 138 -2.8434 2.00000 139 -2.8315 2.00000 140 -2.8144 2.00000 141 -2.7962 2.00000 142 -2.7915 2.00000 143 -2.7244 2.00000 144 -2.7026 2.00000 145 -2.6951 2.00000 146 -2.6773 2.00000 147 -2.6403 2.00000 148 -2.6308 2.00000 149 -0.9192 2.00000 150 -0.9162 2.00000 151 -0.9113 2.00000 152 -0.9095 2.00000 153 -0.7973 2.00000 154 -0.7959 2.00000 155 -0.7949 2.00000 156 -0.7773 2.00000 157 -0.7726 2.00000 158 -0.7648 2.00000 159 -0.7463 2.00000 160 -0.7375 2.00000 161 5.3350 0.00000 162 5.5146 0.00000 163 5.7559 0.00000 164 6.1814 0.00000 165 6.5093 0.00000 166 6.7691 0.00000 167 6.8069 0.00000 168 6.8855 0.00000 169 7.2238 0.00000 170 7.2938 0.00000 171 7.3645 0.00000 172 7.4843 0.00000 173 7.5877 0.00000 174 7.6940 0.00000 175 7.8600 0.00000 176 7.9777 0.00000 177 8.1061 0.00000 178 8.1561 0.00000 179 8.2432 0.00000 180 8.2716 0.00000 181 8.3350 0.00000 182 8.4201 0.00000 183 8.5329 0.00000 184 8.5995 0.00000 185 8.6955 0.00000 186 8.7285 0.00000 187 8.7730 0.00000 188 8.8657 0.00000 189 8.8701 0.00000 190 8.8865 0.00000 191 8.9352 0.00000 192 9.0138 0.00000 193 9.0831 0.00000 194 9.1252 0.00000 195 9.1707 0.00000 196 9.2673 0.00000 197 9.4108 0.00000 198 9.4767 0.00000 199 9.5776 0.00000 200 9.6543 0.00000 201 9.7839 0.00000 202 9.8091 0.00000 203 9.9298 0.00000 204 9.9438 0.00000 205 10.0702 0.00000 206 10.1428 0.00000 207 10.1715 0.00000 208 10.2673 0.00000 209 10.3182 0.00000 210 10.3942 0.00000 211 10.4617 0.00000 212 10.5539 0.00000 213 10.5838 0.00000 214 10.6317 0.00000 215 10.7612 0.00000 216 10.7860 0.00000 217 10.8910 0.00000 218 10.9201 0.00000 219 11.0301 0.00000 220 11.0582 0.00000 221 11.1156 0.00000 222 11.2758 0.00000 223 11.3365 0.00000 224 11.4505 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -23.9375 2.00000 2 -23.9375 2.00000 3 -23.8919 2.00000 4 -23.8919 2.00000 5 -23.4604 2.00000 6 -23.4581 2.00000 7 -23.4494 2.00000 8 -23.4464 2.00000 9 -23.3384 2.00000 10 -23.3376 2.00000 11 -23.2573 2.00000 12 -23.2571 2.00000 13 -23.1864 2.00000 14 -23.1859 2.00000 15 -23.1435 2.00000 16 -23.1432 2.00000 17 -23.0139 2.00000 18 -23.0138 2.00000 19 -22.9499 2.00000 20 -22.9499 2.00000 21 -22.8088 2.00000 22 -22.8087 2.00000 23 -22.7952 2.00000 24 -22.7951 2.00000 25 -22.7782 2.00000 26 -22.7771 2.00000 27 -22.7727 2.00000 28 -22.7717 2.00000 29 -19.1779 2.00000 30 -19.1773 2.00000 31 -19.1744 2.00000 32 -19.1738 2.00000 33 -19.1199 2.00000 34 -19.1198 2.00000 35 -19.1188 2.00000 36 -19.1187 2.00000 37 -18.9409 2.00000 38 -18.9406 2.00000 39 -18.9402 2.00000 40 -18.9399 2.00000 41 -11.0948 2.00000 42 -11.0901 2.00000 43 -11.0589 2.00000 44 -11.0467 2.00000 45 -11.0149 2.00000 46 -11.0034 2.00000 47 -10.9243 2.00000 48 -10.9100 2.00000 49 -10.9081 2.00000 50 -10.9080 2.00000 51 -10.7363 2.00000 52 -10.7286 2.00000 53 -10.6942 2.00000 54 -10.6928 2.00000 55 -10.5979 2.00000 56 -10.5977 2.00000 57 -10.2570 2.00000 58 -10.2548 2.00000 59 -10.2517 2.00000 60 -10.2490 2.00000 61 -9.9628 2.00000 62 -9.9627 2.00000 63 -9.8891 2.00000 64 -9.8890 2.00000 65 -8.3834 2.00000 66 -8.3708 2.00000 67 -8.3512 2.00000 68 -8.3379 2.00000 69 -7.7252 2.00000 70 -7.7249 2.00000 71 -7.4053 2.00000 72 -7.4052 2.00000 73 -6.7616 2.00000 74 -6.7600 2.00000 75 -6.4637 2.00000 76 -6.4602 2.00000 77 -6.4230 2.00000 78 -6.3989 2.00000 79 -6.3967 2.00000 80 -6.3877 2.00000 81 -6.3620 2.00000 82 -6.3194 2.00000 83 -6.2749 2.00000 84 -6.2679 2.00000 85 -6.2645 2.00000 86 -6.2309 2.00000 87 -6.1649 2.00000 88 -6.1414 2.00000 89 -6.1080 2.00000 90 -6.1067 2.00000 91 -5.9450 2.00000 92 -5.9443 2.00000 93 -5.9129 2.00000 94 -5.9060 2.00000 95 -5.7512 2.00000 96 -5.7343 2.00000 97 -5.6976 2.00000 98 -5.6727 2.00000 99 -5.6595 2.00000 100 -5.6552 2.00000 101 -5.4119 2.00000 102 -5.4058 2.00000 103 -5.3102 2.00000 104 -5.3064 2.00000 105 -4.2080 2.00000 106 -4.2028 2.00000 107 -3.9674 2.00000 108 -3.9638 2.00000 109 -3.9061 2.00000 110 -3.9029 2.00000 111 -3.7574 2.00000 112 -3.7529 2.00000 113 -3.6806 2.00000 114 -3.6586 2.00000 115 -3.6352 2.00000 116 -3.5442 2.00000 117 -3.5328 2.00000 118 -3.4760 2.00000 119 -3.4556 2.00000 120 -3.4463 2.00000 121 -3.4433 2.00000 122 -3.4255 2.00000 123 -3.3266 2.00000 124 -3.3109 2.00000 125 -3.2696 2.00000 126 -3.2087 2.00000 127 -3.1905 2.00000 128 -3.1625 2.00000 129 -3.1326 2.00000 130 -3.1066 2.00000 131 -3.0857 2.00000 132 -3.0750 2.00000 133 -3.0269 2.00000 134 -3.0219 2.00000 135 -2.9062 2.00000 136 -2.8982 2.00000 137 -2.8848 2.00000 138 -2.8623 2.00000 139 -2.8397 2.00000 140 -2.8260 2.00000 141 -2.8254 2.00000 142 -2.8096 2.00000 143 -2.7159 2.00000 144 -2.7084 2.00000 145 -2.6993 2.00000 146 -2.6965 2.00000 147 -2.6295 2.00000 148 -2.6251 2.00000 149 -0.9199 2.00000 150 -0.9122 2.00000 151 -0.9037 2.00000 152 -0.8972 2.00000 153 -0.7959 2.00000 154 -0.7803 2.00000 155 -0.7791 2.00000 156 -0.7739 2.00000 157 -0.7727 2.00000 158 -0.7684 2.00000 159 -0.7500 2.00000 160 -0.7369 2.00000 161 6.0173 0.00000 162 6.1251 0.00000 163 6.2669 0.00000 164 6.4153 0.00000 165 6.6242 0.00000 166 6.6344 0.00000 167 6.6839 0.00000 168 6.7058 0.00000 169 7.1073 0.00000 170 7.1719 0.00000 171 7.2293 0.00000 172 7.2532 0.00000 173 7.5530 0.00000 174 7.5964 0.00000 175 7.6632 0.00000 176 7.7672 0.00000 177 7.9348 0.00000 178 7.9679 0.00000 179 8.0506 0.00000 180 8.2738 0.00000 181 8.2777 0.00000 182 8.3012 0.00000 183 8.3151 0.00000 184 8.3961 0.00000 185 8.5218 0.00000 186 8.6291 0.00000 187 8.6828 0.00000 188 8.7022 0.00000 189 8.7478 0.00000 190 8.7657 0.00000 191 8.7675 0.00000 192 8.8395 0.00000 193 9.0084 0.00000 194 9.1073 0.00000 195 9.1891 0.00000 196 9.2936 0.00000 197 9.3030 0.00000 198 9.4594 0.00000 199 9.5053 0.00000 200 9.5588 0.00000 201 9.7531 0.00000 202 9.8563 0.00000 203 9.8713 0.00000 204 10.0292 0.00000 205 10.0919 0.00000 206 10.1124 0.00000 207 10.3161 0.00000 208 10.3727 0.00000 209 10.3914 0.00000 210 10.5015 0.00000 211 10.5022 0.00000 212 10.7460 0.00000 213 10.7781 0.00000 214 10.7929 0.00000 215 10.8220 0.00000 216 10.8653 0.00000 217 10.9917 0.00000 218 11.0250 0.00000 219 11.1718 0.00000 220 11.1814 0.00000 221 11.2559 0.00000 222 11.4565 0.00000 223 11.4820 0.00000 224 11.5750 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -23.9478 2.00000 2 -23.9478 2.00000 3 -23.8851 2.00000 4 -23.8851 2.00000 5 -23.5068 2.00000 6 -23.4939 2.00000 7 -23.4665 2.00000 8 -23.4523 2.00000 9 -23.3225 2.00000 10 -23.3200 2.00000 11 -23.2544 2.00000 12 -23.2505 2.00000 13 -23.1977 2.00000 14 -23.1509 2.00000 15 -23.1409 2.00000 16 -23.1149 2.00000 17 -23.0169 2.00000 18 -23.0143 2.00000 19 -22.9510 2.00000 20 -22.9361 2.00000 21 -22.8125 2.00000 22 -22.7960 2.00000 23 -22.7945 2.00000 24 -22.7868 2.00000 25 -22.7792 2.00000 26 -22.7751 2.00000 27 -22.7742 2.00000 28 -22.7690 2.00000 29 -19.1754 2.00000 30 -19.1744 2.00000 31 -19.1720 2.00000 32 -19.1711 2.00000 33 -19.1182 2.00000 34 -19.1171 2.00000 35 -19.1142 2.00000 36 -19.1126 2.00000 37 -18.9514 2.00000 38 -18.9493 2.00000 39 -18.9468 2.00000 40 -18.9461 2.00000 41 -11.1078 2.00000 42 -11.0950 2.00000 43 -11.0516 2.00000 44 -11.0388 2.00000 45 -11.0159 2.00000 46 -11.0022 2.00000 47 -10.9300 2.00000 48 -10.9133 2.00000 49 -10.9082 2.00000 50 -10.9048 2.00000 51 -10.7622 2.00000 52 -10.7554 2.00000 53 -10.7131 2.00000 54 -10.7090 2.00000 55 -10.6044 2.00000 56 -10.6033 2.00000 57 -10.2509 2.00000 58 -10.2403 2.00000 59 -10.2284 2.00000 60 -10.2238 2.00000 61 -9.9701 2.00000 62 -9.9424 2.00000 63 -9.8982 2.00000 64 -9.8798 2.00000 65 -8.4456 2.00000 66 -8.4196 2.00000 67 -8.3785 2.00000 68 -8.3462 2.00000 69 -7.6878 2.00000 70 -7.6867 2.00000 71 -7.3947 2.00000 72 -7.3858 2.00000 73 -6.7381 2.00000 74 -6.7340 2.00000 75 -6.5923 2.00000 76 -6.5841 2.00000 77 -6.5444 2.00000 78 -6.5299 2.00000 79 -6.4874 2.00000 80 -6.4241 2.00000 81 -6.3678 2.00000 82 -6.3145 2.00000 83 -6.2630 2.00000 84 -6.2354 2.00000 85 -6.1878 2.00000 86 -6.1657 2.00000 87 -6.1177 2.00000 88 -6.0705 2.00000 89 -6.0528 2.00000 90 -6.0344 2.00000 91 -5.9846 2.00000 92 -5.9390 2.00000 93 -5.9282 2.00000 94 -5.8918 2.00000 95 -5.7172 2.00000 96 -5.6818 2.00000 97 -5.6263 2.00000 98 -5.5910 2.00000 99 -5.5826 2.00000 100 -5.5716 2.00000 101 -5.4547 2.00000 102 -5.4467 2.00000 103 -5.3442 2.00000 104 -5.2987 2.00000 105 -4.2760 2.00000 106 -4.2749 2.00000 107 -4.0211 2.00000 108 -3.9910 2.00000 109 -3.8830 2.00000 110 -3.8640 2.00000 111 -3.8204 2.00000 112 -3.7880 2.00000 113 -3.7121 2.00000 114 -3.6224 2.00000 115 -3.6024 2.00000 116 -3.5713 2.00000 117 -3.5144 2.00000 118 -3.4976 2.00000 119 -3.4524 2.00000 120 -3.4018 2.00000 121 -3.3654 2.00000 122 -3.3242 2.00000 123 -3.3055 2.00000 124 -3.2522 2.00000 125 -3.2276 2.00000 126 -3.2097 2.00000 127 -3.1831 2.00000 128 -3.1630 2.00000 129 -3.1382 2.00000 130 -3.1145 2.00000 131 -3.1058 2.00000 132 -3.0911 2.00000 133 -3.0660 2.00000 134 -2.9956 2.00000 135 -2.9272 2.00000 136 -2.8813 2.00000 137 -2.8764 2.00000 138 -2.8279 2.00000 139 -2.8085 2.00000 140 -2.8005 2.00000 141 -2.7784 2.00000 142 -2.7748 2.00000 143 -2.7378 2.00000 144 -2.6955 2.00000 145 -2.6930 2.00000 146 -2.6729 2.00000 147 -2.6468 2.00000 148 -2.6435 2.00000 149 -0.9391 2.00000 150 -0.9360 2.00000 151 -0.9274 2.00000 152 -0.9267 2.00000 153 -0.8035 2.00000 154 -0.7947 2.00000 155 -0.7920 2.00000 156 -0.7727 2.00000 157 -0.7670 2.00000 158 -0.7624 2.00000 159 -0.7405 2.00000 160 -0.7321 2.00000 161 5.5579 0.00000 162 5.7465 0.00000 163 5.9625 0.00000 164 6.1413 0.00000 165 6.3428 0.00000 166 6.4365 0.00000 167 6.5457 0.00000 168 6.7423 0.00000 169 7.0394 0.00000 170 7.1283 0.00000 171 7.2929 0.00000 172 7.5252 0.00000 173 7.6222 0.00000 174 7.7966 0.00000 175 7.9030 0.00000 176 8.0232 0.00000 177 8.1591 0.00000 178 8.2089 0.00000 179 8.2664 0.00000 180 8.4561 0.00000 181 8.5078 0.00000 182 8.5110 0.00000 183 8.5851 0.00000 184 8.6928 0.00000 185 8.7255 0.00000 186 8.8027 0.00000 187 8.8191 0.00000 188 8.8663 0.00000 189 8.9261 0.00000 190 8.9514 0.00000 191 8.9693 0.00000 192 9.0467 0.00000 193 9.0851 0.00000 194 9.1684 0.00000 195 9.2743 0.00000 196 9.3117 0.00000 197 9.4124 0.00000 198 9.5196 0.00000 199 9.6251 0.00000 200 9.6810 0.00000 201 9.7327 0.00000 202 9.7786 0.00000 203 9.8664 0.00000 204 9.9744 0.00000 205 10.0015 0.00000 206 10.0904 0.00000 207 10.2093 0.00000 208 10.2141 0.00000 209 10.3590 0.00000 210 10.4168 0.00000 211 10.4606 0.00000 212 10.5461 0.00000 213 10.5787 0.00000 214 10.6470 0.00000 215 10.7204 0.00000 216 10.8477 0.00000 217 10.8942 0.00000 218 10.9534 0.00000 219 11.0440 0.00000 220 11.1292 0.00000 221 11.1472 0.00000 222 11.2257 0.00000 223 11.2672 0.00000 224 11.3434 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.998 9.614 -0.000 -0.000 0.000 -0.000 -0.000 0.000 9.614 30.636 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 7.031 0.001 -0.000 10.418 0.001 -0.001 -0.000 -0.000 0.001 7.031 0.001 0.001 10.419 0.002 0.000 0.000 -0.000 0.001 7.031 -0.001 0.002 10.419 -0.000 -0.000 10.418 0.001 -0.001 14.561 0.002 -0.001 -0.000 -0.000 0.001 10.419 0.002 0.002 14.563 0.003 0.000 0.000 -0.001 0.002 10.419 -0.001 0.003 14.563 -0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.001 0.002 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.001 0.002 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.921 -0.049 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 -0.000 0.005 -0.004 -0.049 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.116 0.000 0.002 -0.013 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.113 0.001 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.001 0.111 -0.000 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.013 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.012 0.003 0.007 -0.012 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.050 -0.012 0.005 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.012 0.019 0.005 -0.014 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.005 0.005 0.014 -0.017 -0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.017 0.033 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- Mg 5.710 1.364 S 5.570 1.683 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2834794 Edisp (eV): -5.89288 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 459.38564 459.38564 459.38564 Ewald -3374.65763 -2661.66142 -3588.95816 0.00000 -0.00000 1078.25709 Hartree 2785.96047 3032.86077 2780.57467 -0.00000 0.00001 413.37311 E(xc) -1514.56046 -1512.01560 -1515.00440 0.00034 0.00005 2.86500 Local -3769.88457 -4572.95360 -3643.92190 0.00321 -0.00006 -1274.59282 n-local -947.46859 -957.71357 -950.66204 -0.00063 0.00082 -3.49001 augment 223.72631 214.54762 229.23259 -0.00099 -0.00047 -12.99996 Kinetic 6380.98263 6280.67793 6420.93470 0.00079 0.00009 -139.63561 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.82546 -7.63799 -7.86609 0.00000 0.00000 0.11082 ------------------------------------------------------------------------------------- Total 235.65833 275.48980 183.71500 0.00000 0.00000 63.88764 in kB 439.26480 513.51027 342.44294 0.00000 0.00000 119.08594 external pressure = 431.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 859.54 direct lattice vectors reciprocal lattice vectors 9.975000000 0.000000000 0.000000000 0.100250627 -0.139159477 0.015483786 4.987500000 3.593000000 0.000000000 0.000000000 0.278318954 0.000000000 -3.704136000 0.000000000 23.982632580 0.000000000 0.000000000 0.041696840 length of vectors 9.975000000 6.146934622 24.266999999 0.172207130 0.278318954 0.041696840 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.228E-12 -.231E-12 -.216E-12 0.230E-14 -.188E-14 0.118E-13 -.106E-21 0.000E+00 0.000E+00 0.120E-13 0.429E-15 -.551E-13 0.205E-13 0.305E-12 0.309E-14 0.336E-14 0.173E-14 0.191E-13 0.172E-21 0.000E+00 0.000E+00 -.509E-14 -.213E-13 0.268E-12 0.506E-05 -.195E+01 -.509E-05 0.309E-11 0.201E+01 0.428E-12 -.273E-16 0.181E+00 0.265E-22 -.294E-07 0.756E-03 -.120E-06 -.506E-05 0.195E+01 0.509E-05 -.310E-11 -.201E+01 -.481E-12 0.320E-16 -.181E+00 0.000E+00 0.294E-07 -.756E-03 0.120E-06 -.934E+01 -.236E+01 -.257E+02 0.101E+02 0.249E+01 0.254E+02 -.642E+00 0.151E+00 -.177E+00 0.361E-02 -.145E-02 0.857E-01 0.934E+01 -.236E+01 0.257E+02 -.101E+02 0.249E+01 -.254E+02 0.642E+00 0.151E+00 0.177E+00 -.361E-02 -.145E-02 -.857E-01 0.934E+01 0.236E+01 0.257E+02 -.101E+02 -.249E+01 -.254E+02 0.642E+00 -.151E+00 0.177E+00 -.361E-02 0.145E-02 -.857E-01 -.934E+01 0.236E+01 -.257E+02 0.101E+02 -.249E+01 0.254E+02 -.642E+00 -.151E+00 -.177E+00 0.361E-02 0.145E-02 0.857E-01 0.148E+03 -.168E+03 -.635E+02 -.177E+03 0.199E+03 0.729E+02 0.286E+02 -.303E+02 -.912E+01 -.162E-01 0.236E-01 0.965E-01 -.148E+03 -.168E+03 0.635E+02 0.177E+03 0.199E+03 -.729E+02 -.286E+02 -.303E+02 0.912E+01 0.162E-01 0.236E-01 -.965E-01 -.148E+03 0.168E+03 0.635E+02 0.177E+03 -.199E+03 -.729E+02 -.286E+02 0.303E+02 0.912E+01 0.162E-01 -.236E-01 -.965E-01 0.148E+03 0.168E+03 -.635E+02 -.177E+03 -.199E+03 0.729E+02 0.286E+02 0.303E+02 -.912E+01 -.162E-01 -.236E-01 0.965E-01 -.173E+03 0.331E+01 -.180E+03 0.205E+03 -.400E+01 0.212E+03 -.312E+02 0.610E+00 -.314E+02 0.281E-01 -.363E-02 0.965E-01 0.173E+03 0.331E+01 0.180E+03 -.205E+03 -.400E+01 -.212E+03 0.312E+02 0.610E+00 0.314E+02 -.281E-01 -.363E-02 -.965E-01 0.173E+03 -.331E+01 0.180E+03 -.205E+03 0.400E+01 -.212E+03 0.312E+02 -.610E+00 0.314E+02 -.281E-01 0.363E-02 -.965E-01 -.173E+03 -.331E+01 -.180E+03 0.205E+03 0.400E+01 0.212E+03 -.312E+02 -.610E+00 -.314E+02 0.281E-01 0.363E-02 0.965E-01 -.115E+03 -.638E+02 0.213E+03 0.133E+03 0.732E+02 -.252E+03 -.176E+02 -.927E+01 0.391E+02 0.158E-01 0.828E-03 0.457E-01 0.115E+03 -.638E+02 -.213E+03 -.133E+03 0.732E+02 0.252E+03 0.176E+02 -.927E+01 -.391E+02 -.158E-01 0.828E-03 -.457E-01 0.115E+03 0.638E+02 -.213E+03 -.133E+03 -.732E+02 0.252E+03 0.176E+02 0.927E+01 -.391E+02 -.158E-01 -.828E-03 -.457E-01 -.115E+03 0.638E+02 0.213E+03 0.133E+03 -.732E+02 -.252E+03 -.176E+02 0.927E+01 0.391E+02 0.158E-01 -.828E-03 0.457E-01 0.108E+03 0.222E+03 -.171E+02 -.129E+03 -.262E+03 0.151E+02 0.199E+02 0.384E+02 0.188E+01 -.861E-02 -.298E-01 0.878E-01 -.108E+03 0.222E+03 0.171E+02 0.129E+03 -.262E+03 -.151E+02 -.199E+02 0.384E+02 -.188E+01 0.861E-02 -.298E-01 -.878E-01 -.108E+03 -.222E+03 0.171E+02 0.129E+03 0.262E+03 -.151E+02 -.199E+02 -.384E+02 -.188E+01 0.861E-02 0.298E-01 -.878E-01 0.108E+03 -.222E+03 -.171E+02 -.129E+03 0.262E+03 0.151E+02 0.199E+02 -.384E+02 0.188E+01 -.861E-02 0.298E-01 0.878E-01 -.364E+02 -.979E+01 0.651E+02 0.446E+02 -.231E+02 -.122E+03 -.386E+01 0.191E+02 0.411E+02 0.489E-02 -.330E-02 0.410E-01 0.364E+02 -.979E+01 -.651E+02 -.446E+02 -.231E+02 0.122E+03 0.386E+01 0.191E+02 -.411E+02 -.489E-02 -.330E-02 -.410E-01 0.364E+02 0.979E+01 -.651E+02 -.446E+02 0.231E+02 0.122E+03 0.386E+01 -.191E+02 -.411E+02 -.489E-02 0.330E-02 -.410E-01 -.364E+02 0.979E+01 0.651E+02 0.446E+02 0.231E+02 -.122E+03 -.386E+01 -.191E+02 0.411E+02 0.489E-02 0.330E-02 0.410E-01 0.453E+02 -.493E+02 0.555E+01 -.605E+02 0.106E+03 -.290E+02 0.149E+02 -.381E+02 0.169E+02 0.500E-02 0.113E-01 0.586E-01 -.453E+02 -.493E+02 -.555E+01 0.605E+02 0.106E+03 0.290E+02 -.149E+02 -.381E+02 -.169E+02 -.500E-02 0.113E-01 -.586E-01 -.453E+02 0.493E+02 -.555E+01 0.605E+02 -.106E+03 0.290E+02 -.149E+02 0.381E+02 -.169E+02 -.500E-02 -.113E-01 -.586E-01 0.453E+02 0.493E+02 0.555E+01 -.605E+02 -.106E+03 -.290E+02 0.149E+02 0.381E+02 0.169E+02 0.500E-02 -.113E-01 0.586E-01 -.187E+02 0.605E+02 -.282E+02 0.709E+02 -.881E+02 0.238E+02 -.351E+02 0.194E+02 0.214E+01 -.200E-02 -.664E-03 0.251E-01 0.187E+02 0.605E+02 0.282E+02 -.709E+02 -.881E+02 -.238E+02 0.351E+02 0.194E+02 -.214E+01 0.200E-02 -.663E-03 -.251E-01 0.187E+02 -.605E+02 0.282E+02 -.709E+02 0.881E+02 -.238E+02 0.351E+02 -.194E+02 -.214E+01 0.200E-02 0.664E-03 -.251E-01 -.187E+02 -.605E+02 -.282E+02 0.709E+02 0.881E+02 0.238E+02 -.351E+02 -.194E+02 0.214E+01 -.200E-02 0.663E-03 0.251E-01 -.406E+01 0.475E+01 0.763E+02 0.218E+02 -.210E+02 -.134E+03 -.886E+01 0.127E+02 0.398E+02 0.517E-02 0.350E-03 -.576E-01 0.406E+01 0.475E+01 -.763E+02 -.218E+02 -.210E+02 0.134E+03 0.886E+01 0.127E+02 -.398E+02 -.517E-02 0.351E-03 0.576E-01 0.406E+01 -.475E+01 -.763E+02 -.218E+02 0.210E+02 0.134E+03 0.886E+01 -.127E+02 -.398E+02 -.517E-02 -.350E-03 0.576E-01 -.406E+01 -.475E+01 0.763E+02 0.218E+02 0.210E+02 -.134E+03 -.886E+01 -.127E+02 0.398E+02 0.517E-02 -.351E-03 -.576E-01 -.126E+02 -.469E+02 0.130E+01 0.539E+02 0.104E+03 -.493E+01 -.235E+02 -.381E+02 0.268E+01 0.849E-02 0.191E-01 -.401E-01 0.126E+02 -.469E+02 -.130E+01 -.539E+02 0.104E+03 0.493E+01 0.235E+02 -.381E+02 -.268E+01 -.849E-02 0.191E-01 0.401E-01 0.126E+02 0.469E+02 -.130E+01 -.539E+02 -.104E+03 0.493E+01 0.235E+02 0.381E+02 -.268E+01 -.849E-02 -.191E-01 0.401E-01 -.126E+02 0.469E+02 0.130E+01 0.539E+02 -.104E+03 -.493E+01 -.235E+02 0.381E+02 0.268E+01 0.849E-02 -.191E-01 -.401E-01 0.875E+01 -.120E+02 -.336E+02 0.358E+01 0.183E+02 0.859E+02 -.793E+01 -.296E+01 -.376E+02 -.711E-02 0.611E-02 0.785E-01 -.875E+01 -.120E+02 0.336E+02 -.358E+01 0.183E+02 -.859E+02 0.793E+01 -.296E+01 0.376E+02 0.711E-02 0.611E-02 -.785E-01 -.875E+01 0.120E+02 0.336E+02 -.358E+01 -.183E+02 -.859E+02 0.793E+01 0.296E+01 0.376E+02 0.711E-02 -.611E-02 -.785E-01 0.875E+01 0.120E+02 -.336E+02 0.358E+01 -.183E+02 0.859E+02 -.793E+01 0.296E+01 -.376E+02 -.711E-02 -.611E-02 0.785E-01 -.491E+02 0.610E+01 -.702E+02 0.651E+02 -.124E+02 0.925E+02 -.795E+01 0.279E+01 -.116E+02 0.564E-03 0.106E-02 0.128E-01 0.491E+02 0.610E+01 0.702E+02 -.651E+02 -.124E+02 -.925E+02 0.795E+01 0.279E+01 0.116E+02 -.564E-03 0.106E-02 -.128E-01 0.491E+02 -.610E+01 0.702E+02 -.651E+02 0.124E+02 -.925E+02 0.795E+01 -.279E+01 0.116E+02 -.564E-03 -.106E-02 -.128E-01 -.491E+02 -.610E+01 -.702E+02 0.651E+02 0.124E+02 0.925E+02 -.795E+01 -.279E+01 -.116E+02 0.564E-03 -.106E-02 0.128E-01 0.391E+02 -.799E+02 -.217E+02 -.604E+02 0.111E+03 0.311E+02 0.904E+01 -.135E+02 -.457E+01 0.891E-04 0.215E-02 0.944E-02 -.391E+02 -.799E+02 0.217E+02 0.604E+02 0.111E+03 -.311E+02 -.904E+01 -.135E+02 0.457E+01 -.891E-04 0.215E-02 -.944E-02 -.391E+02 0.799E+02 0.217E+02 0.604E+02 -.111E+03 -.311E+02 -.904E+01 0.135E+02 0.457E+01 -.891E-04 -.215E-02 -.944E-02 0.391E+02 0.799E+02 -.217E+02 -.604E+02 -.111E+03 0.311E+02 0.904E+01 0.135E+02 -.457E+01 0.891E-04 -.215E-02 0.944E-02 0.406E+02 0.797E+02 -.780E+00 -.579E+02 -.112E+03 0.112E+01 0.739E+01 0.147E+02 -.424E+00 0.685E-03 -.157E-02 0.105E-01 -.406E+02 0.797E+02 0.780E+00 0.579E+02 -.112E+03 -.112E+01 -.739E+01 0.147E+02 0.424E+00 -.685E-03 -.157E-02 -.105E-01 -.406E+02 -.797E+02 0.780E+00 0.579E+02 0.112E+03 -.112E+01 -.739E+01 -.147E+02 0.424E+00 -.685E-03 0.157E-02 -.105E-01 0.406E+02 -.797E+02 -.780E+00 -.579E+02 0.112E+03 0.112E+01 0.739E+01 -.147E+02 -.424E+00 0.685E-03 0.157E-02 0.105E-01 -.603E+02 0.156E+02 -.515E+02 0.818E+02 -.181E+02 0.661E+02 -.113E+02 0.179E+01 -.783E+01 0.776E-03 -.911E-03 0.128E-01 0.603E+02 0.156E+02 0.515E+02 -.818E+02 -.181E+02 -.661E+02 0.113E+02 0.179E+01 0.783E+01 -.776E-03 -.911E-03 -.128E-01 0.603E+02 -.156E+02 0.515E+02 -.818E+02 0.181E+02 -.661E+02 0.113E+02 -.179E+01 0.783E+01 -.776E-03 0.911E-03 -.128E-01 -.603E+02 -.156E+02 -.515E+02 0.818E+02 0.181E+02 0.661E+02 -.113E+02 -.179E+01 -.783E+01 0.776E-03 0.911E-03 0.128E-01 0.255E+02 -.495E+02 -.686E+02 -.330E+02 0.712E+02 0.938E+02 0.342E+01 -.102E+02 -.118E+02 -.124E-02 -.227E-03 0.944E-02 -.255E+02 -.495E+02 0.686E+02 0.330E+02 0.712E+02 -.938E+02 -.342E+01 -.102E+02 0.118E+02 0.124E-02 -.227E-03 -.944E-02 -.255E+02 0.495E+02 0.686E+02 0.330E+02 -.712E+02 -.938E+02 -.342E+01 0.102E+02 0.118E+02 0.124E-02 0.227E-03 -.944E-02 0.255E+02 0.495E+02 -.686E+02 -.330E+02 -.712E+02 0.938E+02 0.342E+01 0.102E+02 -.118E+02 -.124E-02 0.227E-03 0.944E-02 0.757E+02 0.243E+02 0.477E+02 -.101E+03 -.308E+02 -.687E+02 0.119E+02 0.307E+01 0.994E+01 -.130E-02 0.231E-03 0.238E-03 -.757E+02 0.243E+02 -.477E+02 0.101E+03 -.308E+02 0.687E+02 -.119E+02 0.307E+01 -.994E+01 0.130E-02 0.232E-03 -.238E-03 -.757E+02 -.243E+02 -.477E+02 0.101E+03 0.308E+02 0.687E+02 -.119E+02 -.307E+01 -.994E+01 0.130E-02 -.231E-03 -.238E-03 0.757E+02 -.243E+02 0.477E+02 -.101E+03 0.308E+02 -.687E+02 0.119E+02 -.307E+01 0.994E+01 -.130E-02 -.232E-03 0.238E-03 0.639E+02 0.360E+02 -.556E+02 -.901E+02 -.498E+02 0.798E+02 0.115E+02 0.603E+01 -.107E+02 0.954E-03 0.608E-03 -.115E-01 -.639E+02 0.360E+02 0.556E+02 0.901E+02 -.498E+02 -.798E+02 -.115E+02 0.603E+01 0.107E+02 -.954E-03 0.608E-03 0.115E-01 -.639E+02 -.360E+02 0.556E+02 0.901E+02 0.498E+02 -.798E+02 -.115E+02 -.603E+01 0.107E+02 -.954E-03 -.608E-03 0.115E-01 0.639E+02 -.360E+02 -.556E+02 -.901E+02 0.498E+02 0.798E+02 0.115E+02 -.603E+01 -.107E+02 0.954E-03 -.608E-03 -.115E-01 -.307E+02 -.737E+02 -.262E+02 0.422E+02 0.972E+02 0.370E+02 -.576E+01 -.120E+02 -.564E+01 -.812E-03 -.770E-03 -.990E-02 0.307E+02 -.737E+02 0.262E+02 -.422E+02 0.972E+02 -.370E+02 0.576E+01 -.120E+02 0.564E+01 0.812E-03 -.770E-03 0.990E-02 0.307E+02 0.737E+02 0.262E+02 -.422E+02 -.972E+02 -.370E+02 0.576E+01 0.120E+02 0.564E+01 0.812E-03 0.770E-03 0.990E-02 -.307E+02 0.737E+02 -.262E+02 0.422E+02 -.972E+02 0.370E+02 -.576E+01 0.120E+02 -.564E+01 -.812E-03 0.770E-03 -.990E-02 -.235E+02 0.777E+02 -.401E+02 0.355E+02 -.107E+03 0.567E+02 -.505E+01 0.134E+02 -.749E+01 -.481E-03 0.645E-03 -.893E-02 0.235E+02 0.777E+02 0.401E+02 -.355E+02 -.107E+03 -.567E+02 0.505E+01 0.134E+02 0.749E+01 0.481E-03 0.645E-03 0.893E-02 0.235E+02 -.777E+02 0.401E+02 -.355E+02 0.107E+03 -.567E+02 0.505E+01 -.134E+02 0.749E+01 0.481E-03 -.645E-03 0.893E-02 -.235E+02 -.777E+02 -.401E+02 0.355E+02 0.107E+03 0.567E+02 -.505E+01 -.134E+02 -.749E+01 -.481E-03 -.645E-03 -.893E-02 0.974E+02 0.197E+02 0.281E+02 -.139E+03 -.276E+02 -.413E+02 0.168E+02 0.362E+01 0.518E+01 -.227E-03 0.605E-03 -.498E-02 -.974E+02 0.197E+02 -.281E+02 0.139E+03 -.276E+02 0.413E+02 -.168E+02 0.362E+01 -.518E+01 0.227E-03 0.604E-03 0.498E-02 -.974E+02 -.197E+02 -.281E+02 0.139E+03 0.276E+02 0.413E+02 -.168E+02 -.362E+01 -.518E+01 0.227E-03 -.605E-03 0.498E-02 0.974E+02 -.197E+02 0.281E+02 -.139E+03 0.276E+02 -.413E+02 0.168E+02 -.362E+01 0.518E+01 -.227E-03 -.604E-03 -.498E-02 0.179E+02 0.694E+02 0.471E+02 -.234E+02 -.964E+02 -.623E+02 0.268E+01 0.132E+02 0.732E+01 -.144E-02 0.204E-02 0.144E-01 -.179E+02 0.694E+02 -.471E+02 0.234E+02 -.964E+02 0.623E+02 -.268E+01 0.132E+02 -.732E+01 0.144E-02 0.204E-02 -.144E-01 -.179E+02 -.694E+02 -.471E+02 0.234E+02 0.964E+02 0.623E+02 -.268E+01 -.132E+02 -.732E+01 0.144E-02 -.204E-02 -.144E-01 0.179E+02 -.694E+02 0.471E+02 -.234E+02 0.964E+02 -.623E+02 0.268E+01 -.132E+02 0.732E+01 -.144E-02 -.204E-02 0.144E-01 0.150E+02 -.638E+02 0.514E+02 -.184E+02 0.859E+02 -.667E+02 0.185E+01 -.115E+02 0.806E+01 -.116E-02 -.133E-02 0.148E-01 -.150E+02 -.638E+02 -.514E+02 0.184E+02 0.859E+02 0.667E+02 -.185E+01 -.115E+02 -.806E+01 0.116E-02 -.133E-02 -.148E-01 -.150E+02 0.638E+02 -.514E+02 0.184E+02 -.859E+02 0.667E+02 -.185E+01 0.115E+02 -.806E+01 0.116E-02 0.133E-02 -.148E-01 0.150E+02 0.638E+02 0.514E+02 -.184E+02 -.859E+02 -.667E+02 0.185E+01 0.115E+02 0.806E+01 -.116E-02 0.133E-02 0.148E-01 ----------------------------------------------------------------------------------------------- 0.245E-10 0.240E-10 0.957E-10 -.121E-12 -.853E-13 0.995E-13 -.173E-13 0.231E-13 -.178E-14 -.240E-12 0.695E-13 0.110E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.85207 0.00000 11.99132 0.000000 0.000000 0.000000 4.06147 3.15437 5.99566 0.000000 0.226301 0.000000 7.19690 0.43863 17.98697 0.000000 -0.226301 0.000000 8.21287 3.20797 2.95178 0.132187 0.277032 -0.422505 9.88506 3.20797 9.03953 -0.132187 0.277032 0.422505 3.04550 0.38503 21.03085 -0.132187 -0.277032 0.422505 1.37330 0.38503 14.94310 0.132187 -0.277032 -0.422505 2.24092 0.67074 3.26188 -0.849905 0.784964 0.345285 5.88201 0.67074 8.72944 0.849905 0.784964 -0.345285 9.01744 2.92226 20.72075 0.849905 -0.784964 -0.345285 5.37635 2.92226 15.25319 -0.849905 -0.784964 0.345285 9.24285 3.17089 3.99119 0.918128 -0.083337 0.940117 8.85508 3.17089 8.00013 -0.918128 -0.083337 -0.940117 2.01552 0.42211 19.99144 -0.918128 0.083337 -0.940117 2.40328 0.42211 15.98251 0.918128 0.083337 0.940117 8.82784 3.51151 1.63873 0.402518 0.139352 -0.780110 9.27009 3.51151 10.35258 -0.402518 0.139352 0.780110 2.43053 0.08149 22.34390 -0.402518 -0.139352 0.780110 1.98827 0.08149 13.63005 0.402518 -0.139352 -0.780110 7.53492 1.90307 2.85777 -0.650392 -1.146743 -0.006488 10.56301 1.90307 9.13355 0.650392 -1.146743 0.006488 3.72344 1.68993 21.12486 0.650392 1.146743 0.006488 0.69536 1.68993 14.84909 -0.650392 1.146743 -0.006488 10.67305 1.55146 1.12311 4.289973 -13.832969 -15.337077 7.42488 1.55146 10.86821 -4.289973 -13.832969 15.337077 0.58531 2.04154 22.85953 -4.289973 13.832969 15.337077 3.83348 2.04154 13.11442 4.289973 13.832969 -15.337077 5.09292 2.33329 1.61211 -0.252957 18.445306 -6.516038 3.03001 2.33329 10.37920 0.252957 18.445306 6.516038 6.16544 1.25971 22.37052 0.252957 -18.445306 6.516038 8.22835 1.25971 13.60343 -0.252957 -18.445306 -6.516038 8.01550 0.37439 0.51419 17.034358 -8.079737 -2.304197 0.10744 0.37439 11.47713 -17.034358 -8.079737 2.304197 3.24287 3.21861 23.46844 -17.034358 8.079737 2.304197 11.15093 3.21861 12.50550 17.034358 8.079737 -2.304197 7.79747 1.03622 6.76118 8.924127 -3.536251 -18.447641 10.30046 1.03622 5.23013 -8.924127 -3.536251 18.447641 3.46089 2.55678 17.22145 -8.924127 3.536251 18.447641 0.95790 2.55678 18.75250 8.924127 3.536251 -18.447641 2.79139 1.73542 6.72905 17.734026 19.506887 -0.999311 5.33154 1.73542 5.26227 -17.734026 19.506887 0.999311 8.46697 1.85758 17.25359 -17.734026 -19.506887 0.999311 5.92682 1.85758 18.72036 17.734026 -19.506887 -0.999311 12.88666 3.16543 4.29961 4.397738 3.307246 14.875510 5.21127 3.16543 7.69171 -4.397738 3.307246 -14.875510 -1.62830 0.42757 19.68303 -4.397738 -3.307246 -14.875510 6.04709 0.42757 16.29092 4.397738 -3.307246 14.875510 11.12436 1.39408 1.79390 8.089250 -3.511920 10.656545 6.97358 1.39408 10.19742 -8.089250 -3.511920 -10.656545 0.13401 2.19892 22.18873 -8.089250 3.511920 -10.656545 4.28479 2.19892 13.78522 8.089250 3.511920 10.656545 10.25708 2.17017 1.33823 -12.297900 17.410601 4.856529 7.84085 2.17017 10.65309 12.297900 17.410601 -4.856529 1.00128 1.42283 22.64440 12.297900 -17.410601 -4.856529 3.41752 1.42283 13.32955 -12.297900 -17.410601 4.856529 4.74522 1.63122 1.63322 -9.906111 -17.809337 -0.094783 3.37771 1.63122 10.35810 9.906111 -17.809337 0.094783 6.51314 1.96178 22.34942 9.906111 17.809337 0.094783 7.88066 1.96178 13.62453 -9.906111 17.809337 -0.094783 5.77321 2.22047 2.08169 10.228496 -0.724691 6.748623 2.34973 2.22047 9.90962 -10.228496 -0.724691 -6.748623 5.48516 1.37253 21.90094 -10.228496 0.724691 -6.748623 8.90864 1.37253 14.07301 10.228496 0.724691 6.748623 7.83104 0.88388 1.09361 -4.003751 11.560433 13.381550 0.29189 0.88388 10.89771 4.003751 11.560433 -13.381550 3.42732 2.70912 22.88902 4.003751 -11.560433 -13.381550 10.96647 2.70912 13.08492 -4.003751 -11.560433 13.381550 7.40846 0.22995 0.01919 -13.284074 -3.345858 -11.072355 0.71447 0.22995 11.97213 13.284074 -3.345858 11.072355 3.84990 3.36305 23.96345 13.284074 3.345858 11.072355 10.54389 3.36305 12.01050 -13.284074 3.345858 -11.072355 7.26773 0.76172 7.25954 -14.715548 -7.802653 13.516252 0.85520 0.76172 4.73177 14.715548 -7.802653 -13.516252 3.99063 2.83128 16.72309 14.715548 7.802653 -13.516252 10.40317 2.83128 19.25086 -14.715548 7.802653 13.516252 8.12159 1.71745 7.09166 5.724433 11.421799 5.172545 9.97635 1.71745 4.89965 -5.724433 11.421799 -5.172545 3.13678 1.87555 16.89097 -5.724433 -11.421799 -5.172545 1.28202 1.87555 19.08298 5.724433 -11.421799 5.172545 3.03397 1.07790 7.09406 6.943455 -15.387450 9.164699 5.08897 1.07790 4.89725 -6.943455 -15.387450 -9.164699 8.22440 2.51510 16.88857 -6.943455 15.387450 -9.164699 6.16940 2.51510 19.08538 6.943455 15.387450 9.164699 2.08658 1.58092 6.51128 -24.710300 -4.254675 -8.023734 6.03635 1.58092 5.48003 24.710300 -4.254675 8.023734 9.17179 2.01208 17.47135 24.710300 4.254675 8.023734 5.22201 2.01208 18.50260 -24.710300 4.254675 -8.023734 12.74389 2.47917 3.90197 -2.857434 -13.874126 -7.815914 5.35404 2.47917 8.08934 2.857434 -13.874126 7.815914 -1.48552 1.11383 20.08066 2.857434 13.874126 7.815914 5.90432 1.11383 15.89329 -2.857434 13.874126 -7.815914 7.78930 0.23714 3.81804 -1.588364 10.505836 -7.268533 0.33363 0.23714 8.17328 1.588364 10.505836 7.268533 3.46906 3.35586 20.16460 1.588364 -10.505836 7.268533 10.92473 3.35586 15.80935 -1.588364 -10.505836 -7.268533 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -447.4061360718 eV energy without entropy= -447.4061360718 energy(sigma->0) = -447.40613607 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.6442341E+03 (-0.5093569E+04) number of electron 320.0000048 magnetization augmentation part 20.8600654 magnetization free energy = 0.202721385058E+03 energy without entropy= 0.202759206346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5353704E+03 (-0.5785596E+03) number of electron 320.0000098 magnetization augmentation part 31.5435421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5006 0.5006 free energy = -0.332648982697E+03 energy without entropy= -0.332625780243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.1645642E+03 (-0.3582667E+02) number of electron 320.0000114 magnetization augmentation part 23.8402192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4781 0.5685 0.3876 free energy = -0.168084810579E+03 energy without entropy= -0.168058348785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1537656E+02 (-0.6358992E+01) number of electron 320.0000055 magnetization augmentation part 21.1161441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4938 0.8443 0.3186 0.3186 free energy = -0.152708252148E+03 energy without entropy= -0.152682893161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5262673E+01 (-0.3468043E+01) number of electron 320.0000101 magnetization augmentation part 19.0331380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6343 0.9884 0.6776 0.6776 0.1934 free energy = -0.147445579471E+03 energy without entropy= -0.147420549551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1899814E+01 (-0.2228397E+01) number of electron 320.0000094 magnetization augmentation part 21.6265937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7254 1.6538 0.7149 0.5372 0.5372 0.1841 free energy = -0.149345393823E+03 energy without entropy= -0.149267555869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.6170242E+01 (-0.2300893E+01) number of electron 320.0000062 magnetization augmentation part 20.1626768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7008 1.8216 0.6047 0.6047 0.4921 0.4921 0.1899 free energy = -0.143175152010E+03 energy without entropy= -0.143148337191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.3243302E+01 (-0.6839923E+00) number of electron 320.0000072 magnetization augmentation part 21.7171784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6802 1.9203 0.5775 0.5775 0.5918 0.5918 0.1896 0.3123 free energy = -0.139931849887E+03 energy without entropy= -0.139874315804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1586323E+01 (-0.2308130E+00) number of electron 320.0000073 magnetization augmentation part 20.3381213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6218 1.9147 0.5684 0.5684 0.5915 0.5915 0.3171 0.1888 0.2336 free energy = -0.138345527008E+03 energy without entropy= -0.138265997297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2179803E+00 (-0.6166831E-01) number of electron 320.0000068 magnetization augmentation part 20.6285881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6697 1.9001 0.7814 0.7814 0.5931 0.5931 0.4731 0.4731 0.1895 0.2428 free energy = -0.138127546752E+03 energy without entropy= -0.138058012656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.3752232E+00 (-0.9685261E-01) number of electron 320.0000075 magnetization augmentation part 20.9318502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7773 2.3857 1.1410 1.1410 0.6244 0.6244 0.5498 0.5498 0.3313 0.1899 0.2364 free energy = -0.138502769924E+03 energy without entropy= -0.138411825438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2750280E+00 (-0.3060036E+00) number of electron 320.0000070 magnetization augmentation part 20.1342788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7488 2.4262 1.1907 1.1907 0.6005 0.6005 0.6480 0.4407 0.4407 0.1899 0.2545 0.2545 free energy = -0.138227741931E+03 energy without entropy= -0.138145282614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1893370E+00 (-0.4083772E-01) number of electron 320.0000070 magnetization augmentation part 20.2258139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7538 2.4087 1.2189 1.2189 0.5922 0.5922 0.6297 0.6297 0.5089 0.5089 0.1899 0.2985 0.2488 free energy = -0.138038404901E+03 energy without entropy= -0.137946329016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.8924786E-01 (-0.2399906E-01) number of electron 320.0000071 magnetization augmentation part 20.5472080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7579 2.4860 1.2419 1.2419 0.6976 0.6976 0.6351 0.6351 0.4921 0.4921 0.4954 0.1899 0.2976 0.2499 free energy = -0.137949157043E+03 energy without entropy= -0.137864656691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.3465821E-01 (-0.9529306E-02) number of electron 320.0000071 magnetization augmentation part 20.5613251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8138 2.6287 1.7193 1.2173 0.9365 0.9365 0.6423 0.5449 0.5449 0.5152 0.5152 0.4554 0.1899 0.2980 0.2493 free energy = -0.137983815252E+03 energy without entropy= -0.137890322079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.6827353E-02 (-0.1615016E-02) number of electron 320.0000070 magnetization augmentation part 20.5096194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8372 2.7530 1.9484 1.0926 1.0926 1.1271 0.5549 0.5549 0.5631 0.5631 0.6107 0.4805 0.4805 0.1899 0.2973 0.2496 free energy = -0.137990642605E+03 energy without entropy= -0.137896694683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1874602E-01 (-0.2429569E-02) number of electron 320.0000070 magnetization augmentation part 20.5229196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8412 2.7037 1.9200 1.2603 1.0663 1.0663 0.7619 0.7619 0.5848 0.5848 0.5241 0.5241 0.4821 0.4821 0.1899 0.2973 0.2496 free energy = -0.137971896590E+03 energy without entropy= -0.137882456165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1703358E-02 (-0.1223992E-02) number of electron 320.0000069 magnetization augmentation part 20.5081426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8260 2.6494 1.7084 1.7084 1.0581 1.0581 0.8205 0.8205 0.5564 0.5564 0.5292 0.5292 0.5035 0.5035 0.1899 0.2496 0.2959 0.3055 free energy = -0.137970193232E+03 energy without entropy= -0.137884724441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1333780E-02 (-0.2778501E-03) number of electron 320.0000069 magnetization augmentation part 20.5302855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8662 2.6279 1.7649 1.7649 1.2832 1.2832 0.8647 0.8647 0.5709 0.5709 0.6462 0.6462 0.5276 0.5276 0.4563 0.4563 0.1899 0.2972 0.2496 free energy = -0.137968859451E+03 energy without entropy= -0.137884212159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1840474E-02 (-0.1671298E-03) number of electron 320.0000069 magnetization augmentation part 20.5322063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9124 2.6343 2.0630 2.0630 1.3653 1.3653 0.9306 0.9306 0.8132 0.8132 0.5717 0.5717 0.5255 0.5255 0.1899 0.2496 0.2972 0.5090 0.4590 0.4590 free energy = -0.137967018978E+03 energy without entropy= -0.137881374976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.5948838E-03 (-0.9109484E-04) number of electron 320.0000069 magnetization augmentation part 20.5322063 magnetization free energy = -0.137966424094E+03 energy without entropy= -0.137881314091E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.2725 2 -38.2725 3 -44.5257 4 -44.5257 5 -95.8445 6 -95.8445 7 -95.8445 8 -95.8445 9 -80.2770 10 -80.2769 11 -80.2770 12 -80.2769 13 -78.6281 14 -78.6281 15 -78.6281 16 -78.6281 17 -82.4510 18 -82.4510 19 -82.4510 20 -82.4510 21 -79.1376 22 -79.1376 23 -79.1376 24 -79.1376 25 -77.2023 26 -77.2022 27 -77.2023 28 -77.2022 29 -75.0720 30 -75.0719 31 -75.0720 32 -75.0719 33 -78.1540 34 -78.1540 35 -78.1540 36 -78.1540 37 -77.2740 38 -77.2740 39 -77.2740 40 -77.2740 41 -77.6500 42 -77.6500 43 -77.6500 44 -77.6500 45 -76.6215 46 -76.6215 47 -76.6215 48 -76.6215 49 -38.2764 50 -38.2764 51 -38.2764 52 -38.2764 53 -43.0877 54 -43.0876 55 -43.0877 56 -43.0876 57 -43.0587 58 -43.0587 59 -43.0587 60 -43.0587 61 -37.7159 62 -37.7158 63 -37.7159 64 -37.7158 65 -40.1329 66 -40.1329 67 -40.1329 68 -40.1329 69 -37.8493 70 -37.8495 71 -37.8493 72 -37.8495 73 -41.0757 74 -41.0756 75 -41.0757 76 -41.0756 77 -38.6518 78 -38.6521 79 -38.6518 80 -38.6521 81 -40.3517 82 -40.3517 83 -40.3517 84 -40.3517 85 -38.8162 86 -38.8161 87 -38.8162 88 -38.8161 89 -38.8921 90 -38.8921 91 -38.8921 92 -38.8921 93 -38.0672 94 -38.0673 95 -38.0672 96 -38.0673 E-fermi : 0.0957 XC(G=0): -7.1723 alpha+bet : -4.8753 Fermi energy: 0.0956822335 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.2472 2.00000 2 -27.2472 2.00000 3 -27.2445 2.00000 4 -27.2445 2.00000 5 -25.5751 2.00000 6 -25.5750 2.00000 7 -24.2083 2.00000 8 -24.2083 2.00000 9 -24.0047 2.00000 10 -24.0044 2.00000 11 -24.0042 2.00000 12 -24.0039 2.00000 13 -22.4725 2.00000 14 -22.4723 2.00000 15 -22.4654 2.00000 16 -22.4652 2.00000 17 -22.3458 2.00000 18 -22.3458 2.00000 19 -21.9700 2.00000 20 -21.9700 2.00000 21 -21.9676 2.00000 22 -21.9676 2.00000 23 -21.0686 2.00000 24 -21.0686 2.00000 25 -17.9633 2.00000 26 -17.9633 2.00000 27 -17.6814 2.00000 28 -17.6814 2.00000 29 -17.3835 2.00000 30 -17.3834 2.00000 31 -16.7835 2.00000 32 -16.7835 2.00000 33 -16.1831 2.00000 34 -16.1795 2.00000 35 -16.1702 2.00000 36 -16.1666 2.00000 37 -15.5197 2.00000 38 -15.5197 2.00000 39 -15.0178 2.00000 40 -15.0178 2.00000 41 -14.6896 2.00000 42 -14.6896 2.00000 43 -13.7268 2.00000 44 -13.7268 2.00000 45 -13.1102 2.00000 46 -13.1101 2.00000 47 -13.1051 2.00000 48 -13.1050 2.00000 49 -12.5312 2.00000 50 -12.5280 2.00000 51 -12.5212 2.00000 52 -12.5180 2.00000 53 -11.4240 2.00000 54 -11.4233 2.00000 55 -11.4186 2.00000 56 -11.4179 2.00000 57 -10.6613 2.00000 58 -10.6607 2.00000 59 -10.6601 2.00000 60 -10.6596 2.00000 61 -10.1393 2.00000 62 -10.1355 2.00000 63 -10.1332 2.00000 64 -10.1296 2.00000 65 -9.6382 2.00000 66 -9.6343 2.00000 67 -9.6339 2.00000 68 -9.6299 2.00000 69 -8.7084 2.00000 70 -8.7041 2.00000 71 -8.6700 2.00000 72 -8.6683 2.00000 73 -8.6653 2.00000 74 -8.6634 2.00000 75 -8.4127 2.00000 76 -8.3801 2.00000 77 -8.3332 2.00000 78 -8.3009 2.00000 79 -8.1611 2.00000 80 -8.1607 2.00000 81 -8.0890 2.00000 82 -8.0676 2.00000 83 -8.0566 2.00000 84 -8.0509 2.00000 85 -7.9254 2.00000 86 -7.9083 2.00000 87 -7.4720 2.00000 88 -7.4709 2.00000 89 -7.4704 2.00000 90 -7.4602 2.00000 91 -7.3054 2.00000 92 -7.2949 2.00000 93 -7.1689 2.00000 94 -7.1671 2.00000 95 -7.1607 2.00000 96 -7.1592 2.00000 97 -6.3975 2.00000 98 -6.3936 2.00000 99 -6.3685 2.00000 100 -6.3679 2.00000 101 -6.0306 2.00000 102 -6.0274 2.00000 103 -5.9257 2.00000 104 -5.9255 2.00000 105 -5.4456 2.00000 106 -5.4449 2.00000 107 -5.4099 2.00000 108 -5.4095 2.00000 109 -5.0634 2.00000 110 -5.0627 2.00000 111 -5.0337 2.00000 112 -5.0326 2.00000 113 -4.9095 2.00000 114 -4.9089 2.00000 115 -4.5665 2.00000 116 -4.5663 2.00000 117 -3.5849 2.00000 118 -3.5846 2.00000 119 -3.5089 2.00000 120 -3.5072 2.00000 121 -3.2247 2.00000 122 -3.2167 2.00000 123 -2.8764 2.00000 124 -2.8174 2.00000 125 -2.8038 2.00000 126 -2.7757 2.00000 127 -2.6223 2.00000 128 -2.5972 2.00000 129 -2.2188 2.00000 130 -2.1882 2.00000 131 -2.1809 2.00000 132 -2.1430 2.00000 133 -2.0078 2.00000 134 -1.9939 2.00000 135 -1.9509 2.00000 136 -1.9449 2.00000 137 -1.3971 2.00000 138 -1.3931 2.00000 139 -1.3802 2.00000 140 -1.3640 2.00000 141 -0.7238 2.00000 142 -0.6739 2.00000 143 -0.6722 2.00000 144 -0.6669 2.00000 145 -0.6558 2.00000 146 -0.6110 2.00000 147 -0.5766 2.00000 148 -0.5721 2.00000 149 -0.4266 2.00000 150 -0.3609 2.00000 151 -0.2933 2.00000 152 -0.2911 2.00000 153 -0.1683 2.00000 154 -0.0614 1.99999 155 -0.0564 1.99998 156 -0.0288 1.99957 157 0.0258 1.95204 158 0.0263 1.95035 159 0.0283 1.94348 160 0.0881 1.17049 161 0.0956 1.00123 162 0.1737 0.02742 163 0.2370 0.00006 164 0.2402 0.00004 165 0.2590 0.00000 166 0.3211 0.00000 167 0.4639 0.00000 168 0.5435 0.00000 169 0.5527 0.00000 170 0.5858 0.00000 171 0.7626 0.00000 172 0.7655 0.00000 173 0.8938 0.00000 174 0.9592 0.00000 175 1.0321 0.00000 176 1.1425 0.00000 177 1.1635 0.00000 178 1.2006 0.00000 179 1.2646 0.00000 180 1.3274 0.00000 181 1.3596 0.00000 182 1.4333 0.00000 183 1.6108 0.00000 184 1.6325 0.00000 185 1.6725 0.00000 186 1.7749 0.00000 187 1.9289 0.00000 188 1.9398 0.00000 189 2.0645 0.00000 190 2.0764 0.00000 191 2.1264 0.00000 192 2.1566 0.00000 193 2.2162 0.00000 194 2.2343 0.00000 195 2.3776 0.00000 196 2.4560 0.00000 197 2.5049 0.00000 198 2.5195 0.00000 199 2.7504 0.00000 200 2.7904 0.00000 201 2.8738 0.00000 202 2.9158 0.00000 203 2.9263 0.00000 204 2.9650 0.00000 205 3.1711 0.00000 206 3.1781 0.00000 207 3.1997 0.00000 208 3.2168 0.00000 209 3.2664 0.00000 210 3.3055 0.00000 211 3.3979 0.00000 212 3.4493 0.00000 213 3.6220 0.00000 214 3.6610 0.00000 215 3.7842 0.00000 216 3.8463 0.00000 217 4.0034 0.00000 218 4.0549 0.00000 219 4.4368 0.00000 220 4.4492 0.00000 221 5.1289 0.00000 222 5.1354 0.00000 223 5.4709 0.00000 224 5.5029 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -27.2471 2.00000 2 -27.2471 2.00000 3 -27.2444 2.00000 4 -27.2444 2.00000 5 -25.5750 2.00000 6 -25.5744 2.00000 7 -24.2092 2.00000 8 -24.2084 2.00000 9 -24.0044 2.00000 10 -24.0040 2.00000 11 -24.0036 2.00000 12 -24.0033 2.00000 13 -22.4748 2.00000 14 -22.4746 2.00000 15 -22.4655 2.00000 16 -22.4654 2.00000 17 -22.3437 2.00000 18 -22.3437 2.00000 19 -21.9715 2.00000 20 -21.9715 2.00000 21 -21.9683 2.00000 22 -21.9683 2.00000 23 -21.0693 2.00000 24 -21.0693 2.00000 25 -17.9650 2.00000 26 -17.9650 2.00000 27 -17.6814 2.00000 28 -17.6812 2.00000 29 -17.3835 2.00000 30 -17.3830 2.00000 31 -16.7805 2.00000 32 -16.7805 2.00000 33 -16.1794 2.00000 34 -16.1774 2.00000 35 -16.1670 2.00000 36 -16.1651 2.00000 37 -15.5196 2.00000 38 -15.5194 2.00000 39 -15.0181 2.00000 40 -15.0181 2.00000 41 -14.6889 2.00000 42 -14.6884 2.00000 43 -13.7251 2.00000 44 -13.7251 2.00000 45 -13.1109 2.00000 46 -13.1098 2.00000 47 -13.1035 2.00000 48 -13.1024 2.00000 49 -12.5309 2.00000 50 -12.5272 2.00000 51 -12.5238 2.00000 52 -12.5180 2.00000 53 -11.4211 2.00000 54 -11.4198 2.00000 55 -11.4158 2.00000 56 -11.4110 2.00000 57 -10.6624 2.00000 58 -10.6596 2.00000 59 -10.6573 2.00000 60 -10.6558 2.00000 61 -10.1375 2.00000 62 -10.1356 2.00000 63 -10.1288 2.00000 64 -10.1268 2.00000 65 -9.6539 2.00000 66 -9.6513 2.00000 67 -9.6369 2.00000 68 -9.6330 2.00000 69 -8.7701 2.00000 70 -8.7696 2.00000 71 -8.6701 2.00000 72 -8.6682 2.00000 73 -8.6097 2.00000 74 -8.6062 2.00000 75 -8.3993 2.00000 76 -8.3772 2.00000 77 -8.3487 2.00000 78 -8.3060 2.00000 79 -8.1672 2.00000 80 -8.1531 2.00000 81 -8.1027 2.00000 82 -8.0802 2.00000 83 -8.0621 2.00000 84 -8.0438 2.00000 85 -7.9254 2.00000 86 -7.8776 2.00000 87 -7.5056 2.00000 88 -7.4820 2.00000 89 -7.4402 2.00000 90 -7.4349 2.00000 91 -7.3250 2.00000 92 -7.3218 2.00000 93 -7.2141 2.00000 94 -7.1928 2.00000 95 -7.1887 2.00000 96 -7.1799 2.00000 97 -6.3769 2.00000 98 -6.3677 2.00000 99 -6.3654 2.00000 100 -6.3420 2.00000 101 -6.0141 2.00000 102 -6.0137 2.00000 103 -5.9243 2.00000 104 -5.9240 2.00000 105 -5.4658 2.00000 106 -5.4645 2.00000 107 -5.4190 2.00000 108 -5.4119 2.00000 109 -5.1258 2.00000 110 -5.0651 2.00000 111 -5.0394 2.00000 112 -5.0392 2.00000 113 -4.9070 2.00000 114 -4.9069 2.00000 115 -4.5473 2.00000 116 -4.5461 2.00000 117 -3.5804 2.00000 118 -3.5789 2.00000 119 -3.4931 2.00000 120 -3.4858 2.00000 121 -3.2041 2.00000 122 -3.1672 2.00000 123 -2.8310 2.00000 124 -2.7660 2.00000 125 -2.6461 2.00000 126 -2.6341 2.00000 127 -2.5215 2.00000 128 -2.5048 2.00000 129 -2.2400 2.00000 130 -2.2273 2.00000 131 -2.1504 2.00000 132 -2.1317 2.00000 133 -2.0319 2.00000 134 -2.0220 2.00000 135 -1.9758 2.00000 136 -1.9072 2.00000 137 -1.4488 2.00000 138 -1.4106 2.00000 139 -1.3823 2.00000 140 -1.3662 2.00000 141 -0.9079 2.00000 142 -0.7844 2.00000 143 -0.7217 2.00000 144 -0.6728 2.00000 145 -0.6419 2.00000 146 -0.5870 2.00000 147 -0.5391 2.00000 148 -0.5293 2.00000 149 -0.4830 2.00000 150 -0.4058 2.00000 151 -0.3660 2.00000 152 -0.2239 2.00000 153 -0.1589 2.00000 154 -0.1087 2.00000 155 -0.0863 2.00000 156 -0.0391 1.99986 157 0.0044 1.99016 158 0.0271 1.94744 159 0.0664 1.59270 160 0.0934 1.05142 161 0.1074 0.74094 162 0.1298 0.33504 163 0.1994 0.00335 164 0.2189 0.00049 165 0.2909 0.00000 166 0.3785 0.00000 167 0.3860 0.00000 168 0.4191 0.00000 169 0.5718 0.00000 170 0.6525 0.00000 171 0.7081 0.00000 172 0.8064 0.00000 173 0.9007 0.00000 174 0.9393 0.00000 175 1.0887 0.00000 176 1.1285 0.00000 177 1.1632 0.00000 178 1.2182 0.00000 179 1.3048 0.00000 180 1.3329 0.00000 181 1.4419 0.00000 182 1.5073 0.00000 183 1.5137 0.00000 184 1.5818 0.00000 185 1.6963 0.00000 186 1.7014 0.00000 187 1.8702 0.00000 188 1.9049 0.00000 189 1.9856 0.00000 190 2.0149 0.00000 191 2.0749 0.00000 192 2.1090 0.00000 193 2.2165 0.00000 194 2.2973 0.00000 195 2.3658 0.00000 196 2.4221 0.00000 197 2.4635 0.00000 198 2.5134 0.00000 199 2.6339 0.00000 200 2.6414 0.00000 201 2.7597 0.00000 202 2.7909 0.00000 203 2.8891 0.00000 204 2.8931 0.00000 205 3.1699 0.00000 206 3.1977 0.00000 207 3.2126 0.00000 208 3.2750 0.00000 209 3.3652 0.00000 210 3.3971 0.00000 211 3.4497 0.00000 212 3.4783 0.00000 213 3.6337 0.00000 214 3.6571 0.00000 215 3.8039 0.00000 216 3.8200 0.00000 217 4.1365 0.00000 218 4.1620 0.00000 219 4.3212 0.00000 220 4.3532 0.00000 221 5.2941 0.00000 222 5.3082 0.00000 223 5.3731 0.00000 224 5.6485 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -27.2471 2.00000 2 -27.2471 2.00000 3 -27.2444 2.00000 4 -27.2444 2.00000 5 -25.5746 2.00000 6 -25.5746 2.00000 7 -24.2090 2.00000 8 -24.2090 2.00000 9 -24.0040 2.00000 10 -24.0038 2.00000 11 -24.0035 2.00000 12 -24.0033 2.00000 13 -22.4750 2.00000 14 -22.4748 2.00000 15 -22.4661 2.00000 16 -22.4659 2.00000 17 -22.3430 2.00000 18 -22.3430 2.00000 19 -21.9715 2.00000 20 -21.9715 2.00000 21 -21.9690 2.00000 22 -21.9690 2.00000 23 -21.0696 2.00000 24 -21.0696 2.00000 25 -17.9656 2.00000 26 -17.9656 2.00000 27 -17.6813 2.00000 28 -17.6813 2.00000 29 -17.3832 2.00000 30 -17.3831 2.00000 31 -16.7795 2.00000 32 -16.7795 2.00000 33 -16.1782 2.00000 34 -16.1767 2.00000 35 -16.1659 2.00000 36 -16.1644 2.00000 37 -15.5195 2.00000 38 -15.5195 2.00000 39 -15.0182 2.00000 40 -15.0182 2.00000 41 -14.6883 2.00000 42 -14.6883 2.00000 43 -13.7245 2.00000 44 -13.7245 2.00000 45 -13.1104 2.00000 46 -13.1103 2.00000 47 -13.1023 2.00000 48 -13.1023 2.00000 49 -12.5305 2.00000 50 -12.5277 2.00000 51 -12.5225 2.00000 52 -12.5196 2.00000 53 -11.4211 2.00000 54 -11.4197 2.00000 55 -11.4114 2.00000 56 -11.4101 2.00000 57 -10.6598 2.00000 58 -10.6590 2.00000 59 -10.6572 2.00000 60 -10.6565 2.00000 61 -10.1374 2.00000 62 -10.1354 2.00000 63 -10.1280 2.00000 64 -10.1261 2.00000 65 -9.6484 2.00000 66 -9.6475 2.00000 67 -9.6459 2.00000 68 -9.6450 2.00000 69 -8.7864 2.00000 70 -8.7861 2.00000 71 -8.6705 2.00000 72 -8.6693 2.00000 73 -8.5946 2.00000 74 -8.5901 2.00000 75 -8.3978 2.00000 76 -8.3650 2.00000 77 -8.3531 2.00000 78 -8.3217 2.00000 79 -8.1618 2.00000 80 -8.1425 2.00000 81 -8.1098 2.00000 82 -8.0987 2.00000 83 -8.0719 2.00000 84 -8.0322 2.00000 85 -7.9050 2.00000 86 -7.8851 2.00000 87 -7.5049 2.00000 88 -7.4747 2.00000 89 -7.4526 2.00000 90 -7.4255 2.00000 91 -7.3335 2.00000 92 -7.3297 2.00000 93 -7.2174 2.00000 94 -7.2090 2.00000 95 -7.1964 2.00000 96 -7.1910 2.00000 97 -6.3664 2.00000 98 -6.3659 2.00000 99 -6.3497 2.00000 100 -6.3489 2.00000 101 -6.0050 2.00000 102 -6.0041 2.00000 103 -5.9276 2.00000 104 -5.9274 2.00000 105 -5.4704 2.00000 106 -5.4641 2.00000 107 -5.4242 2.00000 108 -5.4182 2.00000 109 -5.1057 2.00000 110 -5.1055 2.00000 111 -5.0400 2.00000 112 -5.0395 2.00000 113 -4.9078 2.00000 114 -4.9077 2.00000 115 -4.5399 2.00000 116 -4.5393 2.00000 117 -3.5852 2.00000 118 -3.5810 2.00000 119 -3.4835 2.00000 120 -3.4809 2.00000 121 -3.1762 2.00000 122 -3.1760 2.00000 123 -2.7774 2.00000 124 -2.7610 2.00000 125 -2.6375 2.00000 126 -2.5914 2.00000 127 -2.4586 2.00000 128 -2.4130 2.00000 129 -2.2477 2.00000 130 -2.2332 2.00000 131 -2.1469 2.00000 132 -2.1204 2.00000 133 -2.0529 2.00000 134 -2.0354 2.00000 135 -1.9644 2.00000 136 -1.9519 2.00000 137 -1.4533 2.00000 138 -1.4252 2.00000 139 -1.3984 2.00000 140 -1.3543 2.00000 141 -0.9442 2.00000 142 -0.8687 2.00000 143 -0.7215 2.00000 144 -0.6735 2.00000 145 -0.6415 2.00000 146 -0.5876 2.00000 147 -0.5826 2.00000 148 -0.4781 2.00000 149 -0.4577 2.00000 150 -0.4041 2.00000 151 -0.4006 2.00000 152 -0.2725 2.00000 153 -0.2483 2.00000 154 -0.1158 2.00000 155 -0.0899 2.00000 156 -0.0111 1.99748 157 0.0306 1.93448 158 0.0613 1.66864 159 0.0617 1.66399 160 0.0793 1.35662 161 0.0795 1.35191 162 0.1431 0.17978 163 0.1673 0.04292 164 0.1952 0.00487 165 0.3833 0.00000 166 0.3853 0.00000 167 0.3913 0.00000 168 0.4342 0.00000 169 0.6015 0.00000 170 0.6524 0.00000 171 0.7273 0.00000 172 0.7785 0.00000 173 0.8970 0.00000 174 0.9813 0.00000 175 1.0945 0.00000 176 1.1318 0.00000 177 1.2201 0.00000 178 1.2405 0.00000 179 1.2618 0.00000 180 1.3513 0.00000 181 1.4373 0.00000 182 1.4819 0.00000 183 1.5175 0.00000 184 1.5559 0.00000 185 1.5755 0.00000 186 1.7270 0.00000 187 1.8666 0.00000 188 1.8857 0.00000 189 1.9110 0.00000 190 1.9437 0.00000 191 2.0611 0.00000 192 2.1518 0.00000 193 2.1984 0.00000 194 2.2621 0.00000 195 2.3643 0.00000 196 2.4091 0.00000 197 2.4521 0.00000 198 2.5080 0.00000 199 2.5899 0.00000 200 2.6072 0.00000 201 2.7181 0.00000 202 2.7690 0.00000 203 2.8662 0.00000 204 2.8999 0.00000 205 3.1556 0.00000 206 3.1925 0.00000 207 3.3267 0.00000 208 3.3772 0.00000 209 3.3945 0.00000 210 3.4415 0.00000 211 3.5427 0.00000 212 3.5725 0.00000 213 3.5898 0.00000 214 3.6098 0.00000 215 3.8105 0.00000 216 3.8209 0.00000 217 4.0288 0.00000 218 4.0578 0.00000 219 4.3274 0.00000 220 4.3755 0.00000 221 5.2664 0.00000 222 5.3200 0.00000 223 5.6209 0.00000 224 5.6370 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -27.2471 2.00000 2 -27.2471 2.00000 3 -27.2445 2.00000 4 -27.2444 2.00000 5 -25.5750 2.00000 6 -25.5746 2.00000 7 -24.2089 2.00000 8 -24.2085 2.00000 9 -24.0044 2.00000 10 -24.0040 2.00000 11 -24.0039 2.00000 12 -24.0036 2.00000 13 -22.4737 2.00000 14 -22.4735 2.00000 15 -22.4655 2.00000 16 -22.4654 2.00000 17 -22.3445 2.00000 18 -22.3445 2.00000 19 -21.9709 2.00000 20 -21.9709 2.00000 21 -21.9683 2.00000 22 -21.9682 2.00000 23 -21.0692 2.00000 24 -21.0692 2.00000 25 -17.9647 2.00000 26 -17.9647 2.00000 27 -17.6814 2.00000 28 -17.6813 2.00000 29 -17.3835 2.00000 30 -17.3831 2.00000 31 -16.7815 2.00000 32 -16.7815 2.00000 33 -16.1803 2.00000 34 -16.1777 2.00000 35 -16.1679 2.00000 36 -16.1653 2.00000 37 -15.5196 2.00000 38 -15.5195 2.00000 39 -15.0180 2.00000 40 -15.0180 2.00000 41 -14.6897 2.00000 42 -14.6894 2.00000 43 -13.7255 2.00000 44 -13.7255 2.00000 45 -13.1100 2.00000 46 -13.1093 2.00000 47 -13.1040 2.00000 48 -13.1034 2.00000 49 -12.5310 2.00000 50 -12.5278 2.00000 51 -12.5229 2.00000 52 -12.5188 2.00000 53 -11.4226 2.00000 54 -11.4218 2.00000 55 -11.4172 2.00000 56 -11.4143 2.00000 57 -10.6614 2.00000 58 -10.6595 2.00000 59 -10.6584 2.00000 60 -10.6574 2.00000 61 -10.1388 2.00000 62 -10.1370 2.00000 63 -10.1316 2.00000 64 -10.1297 2.00000 65 -9.6447 2.00000 66 -9.6412 2.00000 67 -9.6345 2.00000 68 -9.6304 2.00000 69 -8.7354 2.00000 70 -8.7348 2.00000 71 -8.6741 2.00000 72 -8.6720 2.00000 73 -8.6362 2.00000 74 -8.6346 2.00000 75 -8.3984 2.00000 76 -8.3831 2.00000 77 -8.3416 2.00000 78 -8.3155 2.00000 79 -8.1521 2.00000 80 -8.1463 2.00000 81 -8.1116 2.00000 82 -8.0837 2.00000 83 -8.0521 2.00000 84 -8.0378 2.00000 85 -7.9192 2.00000 86 -7.8891 2.00000 87 -7.4968 2.00000 88 -7.4865 2.00000 89 -7.4545 2.00000 90 -7.4472 2.00000 91 -7.3116 2.00000 92 -7.3088 2.00000 93 -7.2023 2.00000 94 -7.1865 2.00000 95 -7.1755 2.00000 96 -7.1732 2.00000 97 -6.3780 2.00000 98 -6.3674 2.00000 99 -6.3663 2.00000 100 -6.3584 2.00000 101 -6.0216 2.00000 102 -6.0212 2.00000 103 -5.9278 2.00000 104 -5.9273 2.00000 105 -5.4581 2.00000 106 -5.4565 2.00000 107 -5.4178 2.00000 108 -5.4131 2.00000 109 -5.1047 2.00000 110 -5.0699 2.00000 111 -5.0363 2.00000 112 -5.0361 2.00000 113 -4.9063 2.00000 114 -4.9062 2.00000 115 -4.5584 2.00000 116 -4.5569 2.00000 117 -3.5861 2.00000 118 -3.5854 2.00000 119 -3.5028 2.00000 120 -3.4977 2.00000 121 -3.2050 2.00000 122 -3.1823 2.00000 123 -2.8447 2.00000 124 -2.8012 2.00000 125 -2.7224 2.00000 126 -2.6757 2.00000 127 -2.5738 2.00000 128 -2.5501 2.00000 129 -2.2227 2.00000 130 -2.2098 2.00000 131 -2.1577 2.00000 132 -2.1370 2.00000 133 -2.0154 2.00000 134 -1.9950 2.00000 135 -1.9600 2.00000 136 -1.9197 2.00000 137 -1.4165 2.00000 138 -1.3894 2.00000 139 -1.3774 2.00000 140 -1.3679 2.00000 141 -0.8458 2.00000 142 -0.7513 2.00000 143 -0.7179 2.00000 144 -0.6762 2.00000 145 -0.6405 2.00000 146 -0.6218 2.00000 147 -0.5908 2.00000 148 -0.5665 2.00000 149 -0.4651 2.00000 150 -0.3409 2.00000 151 -0.3228 2.00000 152 -0.2422 2.00000 153 -0.1793 2.00000 154 -0.1128 2.00000 155 -0.0711 2.00000 156 -0.0229 1.99920 157 -0.0053 1.99570 158 0.0278 1.94526 159 0.0473 1.82923 160 0.0891 1.14683 161 0.0978 0.95315 162 0.1475 0.14275 163 0.2346 0.00008 164 0.2534 0.00001 165 0.3165 0.00000 166 0.3488 0.00000 167 0.3724 0.00000 168 0.4083 0.00000 169 0.5764 0.00000 170 0.6062 0.00000 171 0.7564 0.00000 172 0.8741 0.00000 173 0.9095 0.00000 174 0.9536 0.00000 175 1.0793 0.00000 176 1.1488 0.00000 177 1.1607 0.00000 178 1.2338 0.00000 179 1.2640 0.00000 180 1.3477 0.00000 181 1.4246 0.00000 182 1.5012 0.00000 183 1.5642 0.00000 184 1.5719 0.00000 185 1.7028 0.00000 186 1.7458 0.00000 187 1.9087 0.00000 188 1.9417 0.00000 189 1.9752 0.00000 190 2.0082 0.00000 191 2.1136 0.00000 192 2.1355 0.00000 193 2.2176 0.00000 194 2.2898 0.00000 195 2.3947 0.00000 196 2.4259 0.00000 197 2.4552 0.00000 198 2.4877 0.00000 199 2.6802 0.00000 200 2.7014 0.00000 201 2.7882 0.00000 202 2.8379 0.00000 203 2.8988 0.00000 204 2.9234 0.00000 205 3.0946 0.00000 206 3.1080 0.00000 207 3.2228 0.00000 208 3.2626 0.00000 209 3.3027 0.00000 210 3.3490 0.00000 211 3.4460 0.00000 212 3.4788 0.00000 213 3.5753 0.00000 214 3.6247 0.00000 215 3.8027 0.00000 216 3.8084 0.00000 217 4.1548 0.00000 218 4.1776 0.00000 219 4.3500 0.00000 220 4.3696 0.00000 221 5.2233 0.00000 222 5.2663 0.00000 223 5.3945 0.00000 224 5.5520 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -27.2470 2.00000 2 -27.2470 2.00000 3 -27.2444 2.00000 4 -27.2444 2.00000 5 -25.5746 2.00000 6 -25.5742 2.00000 7 -24.2096 2.00000 8 -24.2091 2.00000 9 -24.0040 2.00000 10 -24.0036 2.00000 11 -24.0035 2.00000 12 -24.0032 2.00000 13 -22.4749 2.00000 14 -22.4747 2.00000 15 -22.4659 2.00000 16 -22.4657 2.00000 17 -22.3430 2.00000 18 -22.3429 2.00000 19 -21.9721 2.00000 20 -21.9721 2.00000 21 -21.9694 2.00000 22 -21.9694 2.00000 23 -21.0702 2.00000 24 -21.0702 2.00000 25 -17.9670 2.00000 26 -17.9670 2.00000 27 -17.6813 2.00000 28 -17.6813 2.00000 29 -17.3832 2.00000 30 -17.3829 2.00000 31 -16.7788 2.00000 32 -16.7788 2.00000 33 -16.1765 2.00000 34 -16.1744 2.00000 35 -16.1647 2.00000 36 -16.1627 2.00000 37 -15.5195 2.00000 38 -15.5193 2.00000 39 -15.0181 2.00000 40 -15.0181 2.00000 41 -14.6906 2.00000 42 -14.6903 2.00000 43 -13.7235 2.00000 44 -13.7235 2.00000 45 -13.1084 2.00000 46 -13.1078 2.00000 47 -13.1022 2.00000 48 -13.1016 2.00000 49 -12.5307 2.00000 50 -12.5277 2.00000 51 -12.5251 2.00000 52 -12.5208 2.00000 53 -11.4226 2.00000 54 -11.4218 2.00000 55 -11.4135 2.00000 56 -11.4111 2.00000 57 -10.6593 2.00000 58 -10.6575 2.00000 59 -10.6560 2.00000 60 -10.6554 2.00000 61 -10.1413 2.00000 62 -10.1388 2.00000 63 -10.1340 2.00000 64 -10.1313 2.00000 65 -9.6450 2.00000 66 -9.6424 2.00000 67 -9.6354 2.00000 68 -9.6315 2.00000 69 -8.7436 2.00000 70 -8.7432 2.00000 71 -8.6892 2.00000 72 -8.6886 2.00000 73 -8.6150 2.00000 74 -8.6130 2.00000 75 -8.3872 2.00000 76 -8.3687 2.00000 77 -8.3583 2.00000 78 -8.3344 2.00000 79 -8.1734 2.00000 80 -8.1455 2.00000 81 -8.0947 2.00000 82 -8.0868 2.00000 83 -8.0415 2.00000 84 -8.0356 2.00000 85 -7.8952 2.00000 86 -7.8664 2.00000 87 -7.5169 2.00000 88 -7.5124 2.00000 89 -7.4579 2.00000 90 -7.4412 2.00000 91 -7.3207 2.00000 92 -7.3142 2.00000 93 -7.2261 2.00000 94 -7.2192 2.00000 95 -7.2064 2.00000 96 -7.1959 2.00000 97 -6.3657 2.00000 98 -6.3644 2.00000 99 -6.3385 2.00000 100 -6.3171 2.00000 101 -6.0092 2.00000 102 -6.0088 2.00000 103 -5.9386 2.00000 104 -5.9382 2.00000 105 -5.4738 2.00000 106 -5.4678 2.00000 107 -5.4292 2.00000 108 -5.4215 2.00000 109 -5.1434 2.00000 110 -5.1073 2.00000 111 -5.0361 2.00000 112 -5.0359 2.00000 113 -4.9036 2.00000 114 -4.9036 2.00000 115 -4.5513 2.00000 116 -4.5509 2.00000 117 -3.6065 2.00000 118 -3.6054 2.00000 119 -3.4949 2.00000 120 -3.4896 2.00000 121 -3.1690 2.00000 122 -3.1505 2.00000 123 -2.8142 2.00000 124 -2.7842 2.00000 125 -2.5885 2.00000 126 -2.5697 2.00000 127 -2.4607 2.00000 128 -2.4527 2.00000 129 -2.2352 2.00000 130 -2.2276 2.00000 131 -2.1379 2.00000 132 -2.1290 2.00000 133 -2.0105 2.00000 134 -1.9891 2.00000 135 -1.9656 2.00000 136 -1.9193 2.00000 137 -1.4301 2.00000 138 -1.4018 2.00000 139 -1.3617 2.00000 140 -1.3415 2.00000 141 -0.9189 2.00000 142 -0.8711 2.00000 143 -0.7969 2.00000 144 -0.7313 2.00000 145 -0.7052 2.00000 146 -0.6849 2.00000 147 -0.6241 2.00000 148 -0.5862 2.00000 149 -0.4152 2.00000 150 -0.3721 2.00000 151 -0.3354 2.00000 152 -0.2597 2.00000 153 -0.2469 2.00000 154 -0.1492 2.00000 155 -0.1020 2.00000 156 -0.0310 1.99966 157 -0.0110 1.99744 158 0.0247 1.95527 159 0.0433 1.86133 160 0.0702 1.52896 161 0.1228 0.44361 162 0.1421 0.18951 163 0.1829 0.01362 164 0.2057 0.00186 165 0.3474 0.00000 166 0.3696 0.00000 167 0.4169 0.00000 168 0.4341 0.00000 169 0.5879 0.00000 170 0.6623 0.00000 171 0.8875 0.00000 172 0.9223 0.00000 173 0.9788 0.00000 174 1.0122 0.00000 175 1.1009 0.00000 176 1.1497 0.00000 177 1.1967 0.00000 178 1.3050 0.00000 179 1.3251 0.00000 180 1.3431 0.00000 181 1.4193 0.00000 182 1.4672 0.00000 183 1.5375 0.00000 184 1.5694 0.00000 185 1.6239 0.00000 186 1.6862 0.00000 187 1.8382 0.00000 188 1.9068 0.00000 189 1.9314 0.00000 190 1.9988 0.00000 191 2.0837 0.00000 192 2.2483 0.00000 193 2.2629 0.00000 194 2.3123 0.00000 195 2.3446 0.00000 196 2.3646 0.00000 197 2.4074 0.00000 198 2.4462 0.00000 199 2.6221 0.00000 200 2.6510 0.00000 201 2.6672 0.00000 202 2.7056 0.00000 203 2.7698 0.00000 204 2.7943 0.00000 205 3.0272 0.00000 206 3.0481 0.00000 207 3.2483 0.00000 208 3.2838 0.00000 209 3.3489 0.00000 210 3.3635 0.00000 211 3.4925 0.00000 212 3.5064 0.00000 213 3.6190 0.00000 214 3.6563 0.00000 215 3.7993 0.00000 216 3.8013 0.00000 217 4.1262 0.00000 218 4.1403 0.00000 219 4.3019 0.00000 220 4.3276 0.00000 221 5.3210 0.00000 222 5.3787 0.00000 223 5.4302 0.00000 224 5.5957 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.2470 2.00000 2 -27.2469 2.00000 3 -27.2444 2.00000 4 -27.2443 2.00000 5 -25.5742 2.00000 6 -25.5742 2.00000 7 -24.2098 2.00000 8 -24.2098 2.00000 9 -24.0037 2.00000 10 -24.0036 2.00000 11 -24.0031 2.00000 12 -24.0030 2.00000 13 -22.4752 2.00000 14 -22.4751 2.00000 15 -22.4661 2.00000 16 -22.4659 2.00000 17 -22.3422 2.00000 18 -22.3422 2.00000 19 -21.9727 2.00000 20 -21.9727 2.00000 21 -21.9703 2.00000 22 -21.9703 2.00000 23 -21.0709 2.00000 24 -21.0709 2.00000 25 -17.9685 2.00000 26 -17.9685 2.00000 27 -17.6813 2.00000 28 -17.6813 2.00000 29 -17.3830 2.00000 30 -17.3829 2.00000 31 -16.7773 2.00000 32 -16.7773 2.00000 33 -16.1742 2.00000 34 -16.1720 2.00000 35 -16.1627 2.00000 36 -16.1606 2.00000 37 -15.5193 2.00000 38 -15.5193 2.00000 39 -15.0181 2.00000 40 -15.0181 2.00000 41 -14.6916 2.00000 42 -14.6916 2.00000 43 -13.7222 2.00000 44 -13.7222 2.00000 45 -13.1065 2.00000 46 -13.1065 2.00000 47 -13.1010 2.00000 48 -13.1009 2.00000 49 -12.5307 2.00000 50 -12.5277 2.00000 51 -12.5261 2.00000 52 -12.5231 2.00000 53 -11.4234 2.00000 54 -11.4231 2.00000 55 -11.4108 2.00000 56 -11.4105 2.00000 57 -10.6560 2.00000 58 -10.6558 2.00000 59 -10.6553 2.00000 60 -10.6551 2.00000 61 -10.1443 2.00000 62 -10.1404 2.00000 63 -10.1378 2.00000 64 -10.1339 2.00000 65 -9.6379 2.00000 66 -9.6374 2.00000 67 -9.6347 2.00000 68 -9.6340 2.00000 69 -8.7339 2.00000 70 -8.7335 2.00000 71 -8.7030 2.00000 72 -8.7029 2.00000 73 -8.6110 2.00000 74 -8.6105 2.00000 75 -8.3833 2.00000 76 -8.3636 2.00000 77 -8.3614 2.00000 78 -8.3425 2.00000 79 -8.1824 2.00000 80 -8.1636 2.00000 81 -8.0770 2.00000 82 -8.0727 2.00000 83 -8.0489 2.00000 84 -8.0213 2.00000 85 -7.8721 2.00000 86 -7.8535 2.00000 87 -7.5412 2.00000 88 -7.5408 2.00000 89 -7.4515 2.00000 90 -7.4421 2.00000 91 -7.3184 2.00000 92 -7.3176 2.00000 93 -7.2345 2.00000 94 -7.2325 2.00000 95 -7.2217 2.00000 96 -7.2205 2.00000 97 -6.3637 2.00000 98 -6.3635 2.00000 99 -6.3023 2.00000 100 -6.3021 2.00000 101 -5.9977 2.00000 102 -5.9975 2.00000 103 -5.9536 2.00000 104 -5.9535 2.00000 105 -5.4806 2.00000 106 -5.4727 2.00000 107 -5.4358 2.00000 108 -5.4283 2.00000 109 -5.1511 2.00000 110 -5.1507 2.00000 111 -5.0334 2.00000 112 -5.0334 2.00000 113 -4.9027 2.00000 114 -4.9027 2.00000 115 -4.5515 2.00000 116 -4.5504 2.00000 117 -3.6276 2.00000 118 -3.6255 2.00000 119 -3.4921 2.00000 120 -3.4888 2.00000 121 -3.1449 2.00000 122 -3.1380 2.00000 123 -2.7978 2.00000 124 -2.7746 2.00000 125 -2.5786 2.00000 126 -2.4771 2.00000 127 -2.4172 2.00000 128 -2.3561 2.00000 129 -2.2289 2.00000 130 -2.2050 2.00000 131 -2.1338 2.00000 132 -2.1311 2.00000 133 -2.0078 2.00000 134 -1.9760 2.00000 135 -1.9671 2.00000 136 -1.9441 2.00000 137 -1.4243 2.00000 138 -1.4075 2.00000 139 -1.3314 2.00000 140 -1.3069 2.00000 141 -0.9654 2.00000 142 -0.8792 2.00000 143 -0.8616 2.00000 144 -0.8188 2.00000 145 -0.7655 2.00000 146 -0.7498 2.00000 147 -0.6215 2.00000 148 -0.5625 2.00000 149 -0.4950 2.00000 150 -0.4208 2.00000 151 -0.3045 2.00000 152 -0.2582 2.00000 153 -0.2330 2.00000 154 -0.1740 2.00000 155 -0.1426 2.00000 156 -0.0897 2.00000 157 0.0039 1.99057 158 0.0171 1.97384 159 0.0466 1.83536 160 0.0475 1.82744 161 0.1344 0.27405 162 0.1499 0.12497 163 0.1809 0.01592 164 0.1971 0.00411 165 0.3537 0.00000 166 0.3939 0.00000 167 0.3951 0.00000 168 0.4260 0.00000 169 0.7603 0.00000 170 0.7613 0.00000 171 0.9395 0.00000 172 0.9883 0.00000 173 1.0035 0.00000 174 1.0717 0.00000 175 1.0977 0.00000 176 1.1092 0.00000 177 1.2111 0.00000 178 1.2804 0.00000 179 1.3595 0.00000 180 1.4462 0.00000 181 1.4482 0.00000 182 1.4565 0.00000 183 1.4820 0.00000 184 1.5568 0.00000 185 1.5862 0.00000 186 1.6110 0.00000 187 1.7911 0.00000 188 1.8489 0.00000 189 1.8679 0.00000 190 2.0315 0.00000 191 2.0449 0.00000 192 2.1613 0.00000 193 2.2722 0.00000 194 2.3553 0.00000 195 2.3827 0.00000 196 2.3983 0.00000 197 2.4995 0.00000 198 2.5038 0.00000 199 2.5211 0.00000 200 2.5383 0.00000 201 2.6396 0.00000 202 2.6572 0.00000 203 2.7151 0.00000 204 2.7838 0.00000 205 2.9667 0.00000 206 2.9741 0.00000 207 3.2192 0.00000 208 3.2779 0.00000 209 3.3108 0.00000 210 3.3686 0.00000 211 3.5028 0.00000 212 3.5304 0.00000 213 3.6333 0.00000 214 3.6718 0.00000 215 3.7889 0.00000 216 3.8075 0.00000 217 4.0801 0.00000 218 4.0815 0.00000 219 4.2882 0.00000 220 4.3035 0.00000 221 5.2911 0.00000 222 5.4476 0.00000 223 5.5547 0.00000 224 5.5963 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -27.2470 2.00000 2 -27.2470 2.00000 3 -27.2444 2.00000 4 -27.2444 2.00000 5 -25.5748 2.00000 6 -25.5742 2.00000 7 -24.2096 2.00000 8 -24.2088 2.00000 9 -24.0042 2.00000 10 -24.0037 2.00000 11 -24.0034 2.00000 12 -24.0031 2.00000 13 -22.4754 2.00000 14 -22.4753 2.00000 15 -22.4657 2.00000 16 -22.4655 2.00000 17 -22.3428 2.00000 18 -22.3428 2.00000 19 -21.9722 2.00000 20 -21.9721 2.00000 21 -21.9690 2.00000 22 -21.9690 2.00000 23 -21.0699 2.00000 24 -21.0699 2.00000 25 -17.9664 2.00000 26 -17.9663 2.00000 27 -17.6814 2.00000 28 -17.6812 2.00000 29 -17.3834 2.00000 30 -17.3828 2.00000 31 -16.7789 2.00000 32 -16.7789 2.00000 33 -16.1771 2.00000 34 -16.1756 2.00000 35 -16.1651 2.00000 36 -16.1636 2.00000 37 -15.5195 2.00000 38 -15.5193 2.00000 39 -15.0182 2.00000 40 -15.0182 2.00000 41 -14.6894 2.00000 42 -14.6889 2.00000 43 -13.7239 2.00000 44 -13.7239 2.00000 45 -13.1100 2.00000 46 -13.1089 2.00000 47 -13.1025 2.00000 48 -13.1014 2.00000 49 -12.5307 2.00000 50 -12.5272 2.00000 51 -12.5252 2.00000 52 -12.5191 2.00000 53 -11.4212 2.00000 54 -11.4199 2.00000 55 -11.4135 2.00000 56 -11.4091 2.00000 57 -10.6612 2.00000 58 -10.6584 2.00000 59 -10.6560 2.00000 60 -10.6546 2.00000 61 -10.1388 2.00000 62 -10.1372 2.00000 63 -10.1297 2.00000 64 -10.1279 2.00000 65 -9.6536 2.00000 66 -9.6527 2.00000 67 -9.6372 2.00000 68 -9.6335 2.00000 69 -8.7733 2.00000 70 -8.7731 2.00000 71 -8.6788 2.00000 72 -8.6778 2.00000 73 -8.5979 2.00000 74 -8.5948 2.00000 75 -8.3930 2.00000 76 -8.3708 2.00000 77 -8.3538 2.00000 78 -8.3200 2.00000 79 -8.1856 2.00000 80 -8.1426 2.00000 81 -8.0986 2.00000 82 -8.0835 2.00000 83 -8.0506 2.00000 84 -8.0456 2.00000 85 -7.9119 2.00000 86 -7.8642 2.00000 87 -7.5112 2.00000 88 -7.4919 2.00000 89 -7.4488 2.00000 90 -7.4366 2.00000 91 -7.3298 2.00000 92 -7.3236 2.00000 93 -7.2222 2.00000 94 -7.2171 2.00000 95 -7.2078 2.00000 96 -7.1923 2.00000 97 -6.3668 2.00000 98 -6.3643 2.00000 99 -6.3546 2.00000 100 -6.3178 2.00000 101 -6.0067 2.00000 102 -6.0064 2.00000 103 -5.9306 2.00000 104 -5.9302 2.00000 105 -5.4753 2.00000 106 -5.4706 2.00000 107 -5.4256 2.00000 108 -5.4171 2.00000 109 -5.1484 2.00000 110 -5.0864 2.00000 111 -5.0392 2.00000 112 -5.0390 2.00000 113 -4.9055 2.00000 114 -4.9054 2.00000 115 -4.5434 2.00000 116 -4.5428 2.00000 117 -3.5933 2.00000 118 -3.5916 2.00000 119 -3.4889 2.00000 120 -3.4813 2.00000 121 -3.1835 2.00000 122 -3.1500 2.00000 123 -2.8142 2.00000 124 -2.7627 2.00000 125 -2.5651 2.00000 126 -2.5363 2.00000 127 -2.4569 2.00000 128 -2.4353 2.00000 129 -2.2590 2.00000 130 -2.2448 2.00000 131 -2.1437 2.00000 132 -2.1239 2.00000 133 -2.0286 2.00000 134 -2.0221 2.00000 135 -1.9832 2.00000 136 -1.9078 2.00000 137 -1.4606 2.00000 138 -1.4088 2.00000 139 -1.3884 2.00000 140 -1.3526 2.00000 141 -0.9502 2.00000 142 -0.8718 2.00000 143 -0.7658 2.00000 144 -0.6980 2.00000 145 -0.6708 2.00000 146 -0.6175 2.00000 147 -0.5994 2.00000 148 -0.5359 2.00000 149 -0.4570 2.00000 150 -0.3905 2.00000 151 -0.3614 2.00000 152 -0.2802 2.00000 153 -0.2335 2.00000 154 -0.1207 2.00000 155 -0.0989 2.00000 156 -0.0025 1.99452 157 0.0260 1.95132 158 0.0302 1.93603 159 0.0439 1.85685 160 0.0796 1.35024 161 0.1150 0.58567 162 0.1283 0.35631 163 0.1636 0.05484 164 0.1999 0.00319 165 0.3178 0.00000 166 0.3925 0.00000 167 0.4135 0.00000 168 0.4368 0.00000 169 0.5563 0.00000 170 0.7118 0.00000 171 0.7832 0.00000 172 0.8295 0.00000 173 0.9054 0.00000 174 0.9719 0.00000 175 1.1434 0.00000 176 1.1836 0.00000 177 1.1872 0.00000 178 1.2504 0.00000 179 1.3265 0.00000 180 1.3314 0.00000 181 1.3974 0.00000 182 1.4738 0.00000 183 1.5254 0.00000 184 1.5760 0.00000 185 1.5915 0.00000 186 1.6722 0.00000 187 1.8564 0.00000 188 1.8959 0.00000 189 1.9628 0.00000 190 2.0247 0.00000 191 2.0589 0.00000 192 2.1965 0.00000 193 2.2343 0.00000 194 2.2982 0.00000 195 2.3234 0.00000 196 2.3890 0.00000 197 2.4528 0.00000 198 2.4856 0.00000 199 2.5852 0.00000 200 2.6201 0.00000 201 2.6651 0.00000 202 2.7017 0.00000 203 2.8098 0.00000 204 2.8331 0.00000 205 3.1248 0.00000 206 3.1463 0.00000 207 3.2638 0.00000 208 3.3255 0.00000 209 3.3680 0.00000 210 3.3998 0.00000 211 3.4865 0.00000 212 3.4920 0.00000 213 3.6497 0.00000 214 3.6776 0.00000 215 3.7981 0.00000 216 3.8070 0.00000 217 4.1139 0.00000 218 4.1350 0.00000 219 4.3015 0.00000 220 4.3383 0.00000 221 5.2949 0.00000 222 5.3506 0.00000 223 5.4751 0.00000 224 5.6410 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.229 10.232 0.000 0.000 0.000 0.000 0.000 0.000 10.232 32.324 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 8.056 -0.005 0.043 11.621 -0.007 0.067 0.000 0.000 -0.005 8.112 -0.040 -0.007 11.701 -0.061 0.000 0.000 0.043 -0.040 8.244 0.067 -0.061 11.909 0.000 0.000 11.621 -0.007 0.067 16.008 -0.011 0.101 0.000 0.000 -0.007 11.701 -0.061 -0.011 16.123 -0.090 0.000 0.000 0.067 -0.061 11.909 0.101 -0.090 16.432 0.026 0.069 0.000 0.000 0.000 0.000 0.000 0.000 -0.003 -0.007 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 -0.042 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.022 -0.057 0.000 0.000 0.000 0.000 0.000 0.000 0.052 0.137 -0.000 0.000 0.000 -0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 4.289 -0.264 0.000 0.000 0.000 0.000 0.000 0.000 0.260 -0.113 -0.028 -0.249 0.686 -0.264 0.025 0.000 0.000 0.000 0.000 0.000 0.000 -0.028 0.006 -0.016 -0.012 -0.011 0.000 0.000 0.405 -0.017 0.106 -0.018 0.003 -0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.017 0.651 -0.044 0.001 -0.016 -0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.106 -0.044 0.750 -0.004 -0.023 0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.018 0.001 -0.004 0.002 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.016 -0.023 -0.000 0.005 -0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.010 -0.033 0.041 0.002 -0.006 0.023 0.000 0.000 0.000 0.000 0.000 0.260 -0.028 0.000 0.000 0.000 0.000 0.000 0.000 0.364 0.084 -0.080 0.093 -0.090 -0.113 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.084 0.247 -0.172 0.032 0.022 -0.028 -0.016 0.000 0.000 0.000 0.000 0.000 0.000 -0.080 -0.172 0.532 0.134 -0.263 -0.249 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.093 0.032 0.134 0.494 -0.330 0.686 -0.011 0.000 0.000 0.000 0.000 0.000 0.000 -0.090 0.022 -0.263 -0.330 0.580 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2040034 Edisp (eV): -3.37655 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 330.57952 330.57952 330.57952 Ewald -2342.99497 -2226.29728 -1237.71386 -0.00000 0.00000 1268.99700 Hartree 3658.12390 3679.88163 4538.83301 0.00013 -0.00002 1064.86821 E(xc) -1464.16074 -1456.05033 -1464.72001 0.00053 0.00001 9.63721 Local -5642.75109 -5677.50816 -7570.22533 0.00392 -0.00000 -2402.07070 n-local -535.47900 -586.03436 -559.74011 0.04272 -0.02188 -45.46497 augment 172.98518 159.52840 179.32007 0.00167 -0.00013 -5.92356 Kinetic 6230.05159 6009.51821 6233.78894 -0.07426 0.24858 -30.62475 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -3.34108 -3.45084 -3.45594 -0.00000 0.00000 0.10310 ------------------------------------------------------------------------------------- Total 403.01332 230.16679 446.66628 0.00000 0.00000 -140.47846 in kB 540.58195 308.73424 599.13585 0.00000 0.00000 -188.43079 external pressure = 482.82 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1194.45 direct lattice vectors reciprocal lattice vectors 11.156287632 0.000000000 0.320250436 0.089303991 -0.122236855 0.011550308 5.578143816 4.090419383 0.160125218 0.000000000 0.244473710 0.000000000 -3.372827880 0.000000000 26.077831550 -0.001096703 0.000000000 0.038204902 length of vectors 11.160883212 6.919021552 26.295042618 0.151823783 0.244473710 0.038220640 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.211E-14 0.165E-12 0.693E-13 0.773E-11 -.154E-10 0.328E-10 0.223E-22 0.000E+00 0.662E-23 -.767E-14 -.103E-14 -.116E-12 -.145E-12 -.264E-12 -.557E-13 -.779E-11 -.155E-10 -.327E-10 -.174E-22 0.000E+00 0.000E+00 -.144E-13 0.117E-13 0.316E-12 -.267E-04 -.382E+02 -.362E-04 -.721E-11 0.687E+02 -.116E-10 -.150E-14 0.705E+02 0.134E-15 -.144E-06 -.221E-01 0.616E-06 0.267E-04 0.382E+02 0.362E-04 0.722E-11 -.687E+02 0.116E-10 -.200E-15 -.705E+02 -.772E-16 0.144E-06 0.221E-01 -.616E-06 -.956E+01 0.816E+01 -.437E+02 0.107E+02 -.112E+02 0.535E+02 -.139E+01 0.258E+01 -.594E+01 -.554E-02 0.706E-02 0.147E+00 0.956E+01 0.816E+01 0.437E+02 -.107E+02 -.112E+02 -.535E+02 0.139E+01 0.258E+01 0.594E+01 0.554E-02 0.707E-02 -.147E+00 0.956E+01 -.816E+01 0.437E+02 -.107E+02 0.112E+02 -.535E+02 0.139E+01 -.258E+01 0.594E+01 0.554E-02 -.706E-02 -.147E+00 -.956E+01 -.816E+01 -.437E+02 0.107E+02 0.112E+02 0.535E+02 -.139E+01 -.258E+01 -.594E+01 -.554E-02 -.707E-02 0.147E+00 0.101E+03 -.141E+03 -.572E+02 -.100E+03 0.154E+03 0.453E+02 -.435E+01 -.790E+01 0.129E+02 -.560E-01 0.535E-01 0.194E+00 -.101E+03 -.141E+03 0.572E+02 0.100E+03 0.154E+03 -.453E+02 0.435E+01 -.790E+01 -.129E+02 0.560E-01 0.535E-01 -.194E+00 -.101E+03 0.141E+03 0.572E+02 0.100E+03 -.154E+03 -.453E+02 0.435E+01 0.790E+01 -.129E+02 0.560E-01 -.535E-01 -.194E+00 0.101E+03 0.141E+03 -.572E+02 -.100E+03 -.154E+03 0.453E+02 -.435E+01 0.790E+01 0.129E+02 -.560E-01 -.535E-01 0.194E+00 -.141E+03 -.167E+02 -.108E+03 0.136E+03 0.566E+01 0.102E+03 0.103E+02 0.992E+01 0.126E+02 0.774E-01 0.338E-01 0.219E+00 0.141E+03 -.167E+02 0.108E+03 -.136E+03 0.566E+01 -.102E+03 -.103E+02 0.992E+01 -.126E+02 -.774E-01 0.338E-01 -.219E+00 0.141E+03 0.167E+02 0.108E+03 -.136E+03 -.566E+01 -.102E+03 -.103E+02 -.992E+01 -.126E+02 -.774E-01 -.338E-01 -.219E+00 -.141E+03 0.167E+02 -.108E+03 0.136E+03 -.566E+01 0.102E+03 0.103E+02 -.992E+01 0.126E+02 0.774E-01 -.338E-01 0.219E+00 -.951E+02 -.348E+02 0.174E+03 0.776E+02 0.313E+02 -.198E+03 0.214E+02 0.602E+01 0.187E+02 0.423E-01 0.244E-01 -.204E-01 0.951E+02 -.348E+02 -.174E+03 -.776E+02 0.313E+02 0.198E+03 -.214E+02 0.602E+01 -.187E+02 -.423E-01 0.244E-01 0.204E-01 0.951E+02 0.348E+02 -.174E+03 -.776E+02 -.313E+02 0.198E+03 -.214E+02 -.602E+01 -.187E+02 -.423E-01 -.244E-01 0.204E-01 -.951E+02 0.348E+02 0.174E+03 0.776E+02 -.313E+02 -.198E+03 0.214E+02 -.602E+01 0.187E+02 0.423E-01 -.244E-01 -.204E-01 0.996E+02 0.171E+03 -.165E+02 -.106E+03 -.172E+03 0.235E+02 0.418E+01 -.709E+01 -.106E+02 -.377E-01 -.127E+00 0.151E+00 -.996E+02 0.171E+03 0.165E+02 0.106E+03 -.172E+03 -.235E+02 -.418E+01 -.709E+01 0.106E+02 0.377E-01 -.127E+00 -.151E+00 -.996E+02 -.171E+03 0.165E+02 0.106E+03 0.172E+03 -.235E+02 -.418E+01 0.709E+01 0.106E+02 0.377E-01 0.127E+00 -.151E+00 0.996E+02 -.171E+03 -.165E+02 -.106E+03 0.172E+03 0.235E+02 0.418E+01 0.709E+01 -.106E+02 -.377E-01 0.127E+00 0.151E+00 -.133E+03 -.350E+03 -.151E+03 0.141E+03 0.395E+03 0.180E+03 0.387E+01 -.341E+02 -.249E+02 -.257E-01 -.596E-01 -.539E-01 0.133E+03 -.350E+03 0.151E+03 -.141E+03 0.395E+03 -.180E+03 -.387E+01 -.341E+02 0.249E+02 0.257E-01 -.596E-01 0.539E-01 0.133E+03 0.350E+03 0.151E+03 -.141E+03 -.395E+03 -.180E+03 -.387E+01 0.341E+02 0.249E+02 0.257E-01 0.596E-01 0.539E-01 -.133E+03 0.350E+03 -.151E+03 0.141E+03 -.395E+03 0.180E+03 0.387E+01 0.341E+02 -.249E+02 -.257E-01 0.596E-01 -.539E-01 -.251E+02 0.136E+03 -.305E+03 0.300E+02 -.143E+03 0.330E+03 -.358E+01 -.354E+00 -.566E+01 -.959E-01 0.265E-01 0.173E-01 0.251E+02 0.136E+03 0.305E+03 -.300E+02 -.143E+03 -.330E+03 0.358E+01 -.354E+00 0.566E+01 0.959E-01 0.265E-01 -.173E-01 0.251E+02 -.136E+03 0.305E+03 -.300E+02 0.143E+03 -.330E+03 0.358E+01 0.354E+00 0.566E+01 0.959E-01 -.265E-01 -.173E-01 -.251E+02 -.136E+03 -.305E+03 0.300E+02 0.143E+03 0.330E+03 -.358E+01 0.354E+00 -.566E+01 -.959E-01 -.265E-01 0.173E-01 0.322E+03 -.150E+03 -.183E+03 -.372E+03 0.180E+03 0.216E+03 0.133E+02 -.312E+02 -.219E+02 0.254E-01 0.567E-01 0.120E+00 -.322E+03 -.150E+03 0.183E+03 0.372E+03 0.180E+03 -.216E+03 -.133E+02 -.312E+02 0.219E+02 -.254E-01 0.567E-01 -.120E+00 -.322E+03 0.150E+03 0.183E+03 0.372E+03 -.180E+03 -.216E+03 -.133E+02 0.312E+02 0.219E+02 -.254E-01 -.567E-01 -.120E+00 0.322E+03 0.150E+03 -.183E+03 -.372E+03 -.180E+03 0.216E+03 0.133E+02 0.312E+02 -.219E+02 0.254E-01 -.567E-01 0.120E+00 0.194E+03 -.242E+03 -.384E+02 -.180E+03 0.256E+03 0.456E+02 -.250E+02 -.565E+01 -.853E+01 0.111E+00 -.294E+00 0.193E-02 -.194E+03 -.242E+03 0.384E+02 0.180E+03 0.256E+03 -.456E+02 0.250E+02 -.565E+01 0.853E+01 -.111E+00 -.294E+00 -.193E-02 -.194E+03 0.242E+03 0.384E+02 0.180E+03 -.256E+03 -.456E+02 0.250E+02 0.565E+01 0.853E+01 -.111E+00 0.294E+00 -.193E-02 0.194E+03 0.242E+03 -.384E+02 -.180E+03 -.256E+03 0.456E+02 -.250E+02 0.565E+01 -.853E+01 0.111E+00 0.294E+00 0.193E-02 0.196E+03 0.226E+03 -.233E+03 -.261E+03 -.302E+03 0.322E+03 0.139E+02 0.177E+02 -.721E+01 0.191E+00 0.901E-01 -.310E+00 -.196E+03 0.226E+03 0.233E+03 0.261E+03 -.302E+03 -.322E+03 -.139E+02 0.177E+02 0.721E+01 -.191E+00 0.901E-01 0.310E+00 -.196E+03 -.226E+03 0.233E+03 0.261E+03 0.302E+03 -.322E+03 -.139E+02 -.177E+02 0.721E+01 -.191E+00 -.901E-01 0.310E+00 0.196E+03 -.226E+03 -.233E+03 -.261E+03 0.302E+03 0.322E+03 0.139E+02 -.177E+02 -.721E+01 0.191E+00 -.901E-01 -.310E+00 0.263E+03 0.765E+02 0.262E+03 -.276E+03 -.863E+02 -.282E+03 0.347E+01 0.130E+02 0.104E+02 0.334E+00 -.953E-01 0.298E+00 -.263E+03 0.765E+02 -.262E+03 0.276E+03 -.863E+02 0.282E+03 -.347E+01 0.130E+02 -.104E+02 -.334E+00 -.953E-01 -.298E+00 -.263E+03 -.765E+02 -.262E+03 0.276E+03 0.863E+02 0.282E+03 -.347E+01 -.130E+02 -.104E+02 -.334E+00 0.953E-01 -.298E+00 0.263E+03 -.765E+02 0.262E+03 -.276E+03 0.863E+02 -.282E+03 0.347E+01 -.130E+02 0.104E+02 0.334E+00 0.953E-01 0.298E+00 0.179E+02 -.341E+02 0.138E+02 -.187E+02 0.345E+02 -.144E+02 0.434E+00 -.231E+00 0.736E+00 -.562E-02 0.413E-02 0.175E-01 -.179E+02 -.341E+02 -.138E+02 0.187E+02 0.345E+02 0.144E+02 -.434E+00 -.231E+00 -.736E+00 0.562E-02 0.413E-02 -.175E-01 -.179E+02 0.341E+02 -.138E+02 0.187E+02 -.345E+02 0.144E+02 -.434E+00 0.231E+00 -.736E+00 0.562E-02 -.413E-02 -.175E-01 0.179E+02 0.341E+02 0.138E+02 -.187E+02 -.345E+02 -.144E+02 0.434E+00 0.231E+00 0.736E+00 -.562E-02 -.413E-02 0.175E-01 -.754E+02 0.321E+02 0.133E+02 0.800E+02 -.351E+02 -.141E+02 -.451E+01 0.289E+01 0.118E+00 0.777E-02 -.316E-02 0.606E-02 0.754E+02 0.321E+02 -.133E+02 -.800E+02 -.351E+02 0.141E+02 0.451E+01 0.289E+01 -.118E+00 -.777E-02 -.316E-02 -.606E-02 0.754E+02 -.321E+02 -.133E+02 -.800E+02 0.351E+02 0.141E+02 0.451E+01 -.289E+01 -.118E+00 -.777E-02 0.316E-02 -.606E-02 -.754E+02 -.321E+02 0.133E+02 0.800E+02 0.351E+02 -.141E+02 -.451E+01 -.289E+01 0.118E+00 0.777E-02 0.316E-02 0.606E-02 -.426E+02 -.661E+02 0.643E+01 0.448E+02 0.715E+02 -.688E+01 -.242E+01 -.526E+01 -.155E+00 0.516E-02 0.104E-01 0.932E-02 0.426E+02 -.661E+02 -.643E+01 -.448E+02 0.715E+02 0.688E+01 0.242E+01 -.526E+01 0.155E+00 -.516E-02 0.104E-01 -.932E-02 0.426E+02 0.661E+02 -.643E+01 -.448E+02 -.715E+02 0.688E+01 0.242E+01 0.526E+01 0.155E+00 -.516E-02 -.104E-01 -.932E-02 -.426E+02 0.661E+02 0.643E+01 0.448E+02 -.715E+02 -.688E+01 -.242E+01 0.526E+01 -.155E+00 0.516E-02 -.104E-01 0.932E-02 0.315E+02 0.149E+02 0.109E+01 -.327E+02 -.147E+02 -.165E+01 0.489E+00 -.163E+00 0.720E-01 -.119E-01 -.224E-02 0.208E-01 -.315E+02 0.149E+02 -.109E+01 0.327E+02 -.147E+02 0.165E+01 -.489E+00 -.163E+00 -.720E-01 0.119E-01 -.224E-02 -.208E-01 -.315E+02 -.149E+02 -.109E+01 0.327E+02 0.147E+02 0.165E+01 -.489E+00 0.163E+00 -.720E-01 0.119E-01 0.224E-02 -.208E-01 0.315E+02 -.149E+02 0.109E+01 -.327E+02 0.147E+02 -.165E+01 0.489E+00 0.163E+00 0.720E-01 -.119E-01 0.224E-02 0.208E-01 0.821E+01 0.291E+02 0.443E+02 -.865E+01 -.294E+02 -.434E+02 -.205E+00 0.876E+00 0.223E+01 0.157E-02 -.123E-01 0.721E-02 -.821E+01 0.291E+02 -.443E+02 0.865E+01 -.294E+02 0.434E+02 0.205E+00 0.876E+00 -.223E+01 -.157E-02 -.123E-01 -.721E-02 -.821E+01 -.291E+02 -.443E+02 0.865E+01 0.294E+02 0.434E+02 0.205E+00 -.876E+00 -.223E+01 -.157E-02 0.123E-01 -.721E-02 0.821E+01 -.291E+02 0.443E+02 -.865E+01 0.294E+02 -.434E+02 -.205E+00 -.876E+00 0.223E+01 0.157E-02 0.123E-01 0.721E-02 -.526E+01 -.421E+00 -.432E+02 0.612E+01 0.450E+00 0.457E+02 -.540E+00 0.550E-01 -.539E+00 0.543E-02 0.109E-02 0.662E-02 0.526E+01 -.421E+00 0.432E+02 -.612E+01 0.450E+00 -.457E+02 0.540E+00 0.550E-01 0.539E+00 -.543E-02 0.109E-02 -.662E-02 0.526E+01 0.421E+00 0.432E+02 -.612E+01 -.450E+00 -.457E+02 0.540E+00 -.550E-01 0.539E+00 -.543E-02 -.109E-02 -.662E-02 -.526E+01 0.421E+00 -.432E+02 0.612E+01 -.450E+00 0.457E+02 -.540E+00 -.550E-01 -.539E+00 0.543E-02 -.109E-02 0.662E-02 -.381E+02 0.106E+02 0.490E+02 0.399E+02 -.109E+02 -.506E+02 -.246E+01 0.122E+01 0.291E+01 0.185E-01 -.345E-02 -.382E-01 0.381E+02 0.106E+02 -.490E+02 -.399E+02 -.109E+02 0.506E+02 0.246E+01 0.122E+01 -.291E+01 -.185E-01 -.345E-02 0.382E-01 0.381E+02 -.106E+02 -.490E+02 -.399E+02 0.109E+02 0.506E+02 0.246E+01 -.122E+01 -.291E+01 -.185E-01 0.345E-02 0.382E-01 -.381E+02 -.106E+02 0.490E+02 0.399E+02 0.109E+02 -.506E+02 -.246E+01 -.122E+01 0.291E+01 0.185E-01 0.345E-02 -.382E-01 0.287E+02 0.174E+02 0.157E+02 -.287E+02 -.171E+02 -.158E+02 0.570E+00 0.167E+01 0.921E+00 -.332E-02 -.139E-01 -.265E-01 -.287E+02 0.174E+02 -.157E+02 0.287E+02 -.171E+02 0.158E+02 -.570E+00 0.167E+01 -.921E+00 0.332E-02 -.139E-01 0.265E-01 -.287E+02 -.174E+02 -.157E+02 0.287E+02 0.171E+02 0.158E+02 -.570E+00 -.167E+01 -.921E+00 0.332E-02 0.139E-01 0.265E-01 0.287E+02 -.174E+02 0.157E+02 -.287E+02 0.171E+02 -.158E+02 0.570E+00 -.167E+01 0.921E+00 -.332E-02 0.139E-01 -.265E-01 0.419E+02 -.486E+02 0.317E+02 -.431E+02 0.506E+02 -.329E+02 0.218E+01 -.367E+01 0.195E+01 -.566E-02 0.221E-01 -.315E-01 -.419E+02 -.486E+02 -.317E+02 0.431E+02 0.506E+02 0.329E+02 -.218E+01 -.367E+01 -.195E+01 0.566E-02 0.221E-01 0.315E-01 -.419E+02 0.486E+02 -.317E+02 0.431E+02 -.506E+02 0.329E+02 -.218E+01 0.367E+01 -.195E+01 0.566E-02 -.221E-01 0.315E-01 0.419E+02 0.486E+02 0.317E+02 -.431E+02 -.506E+02 -.329E+02 0.218E+01 0.367E+01 0.195E+01 -.566E-02 -.221E-01 -.315E-01 -.617E+02 -.356E+02 0.926E+00 0.605E+02 0.349E+02 -.117E+01 -.255E+01 -.141E+01 -.163E+00 -.634E-02 -.156E-01 -.194E-03 0.617E+02 -.356E+02 -.926E+00 -.605E+02 0.349E+02 0.117E+01 0.255E+01 -.141E+01 0.163E+00 0.634E-02 -.156E-01 0.195E-03 0.617E+02 0.356E+02 -.926E+00 -.605E+02 -.349E+02 0.117E+01 0.255E+01 0.141E+01 0.163E+00 0.634E-02 0.156E-01 0.194E-03 -.617E+02 0.356E+02 0.926E+00 0.605E+02 -.349E+02 -.117E+01 -.255E+01 0.141E+01 -.163E+00 -.634E-02 0.156E-01 -.195E-03 -.653E+01 -.441E+02 -.365E+01 0.620E+01 0.450E+02 0.404E+01 -.600E+00 -.125E+01 -.246E+00 0.905E-02 0.170E-01 0.378E-01 0.653E+01 -.441E+02 0.365E+01 -.620E+01 0.450E+02 -.404E+01 0.600E+00 -.125E+01 0.246E+00 -.905E-02 0.170E-01 -.378E-01 0.653E+01 0.441E+02 0.365E+01 -.620E+01 -.450E+02 -.404E+01 0.600E+00 0.125E+01 0.246E+00 -.905E-02 -.170E-01 -.378E-01 -.653E+01 0.441E+02 -.365E+01 0.620E+01 -.450E+02 0.404E+01 -.600E+00 0.125E+01 -.246E+00 0.905E-02 -.170E-01 0.378E-01 0.835E+01 0.335E+02 0.161E-01 -.848E+01 -.338E+02 0.222E+00 -.292E+00 0.100E+01 -.582E+00 0.517E-02 -.151E-01 0.363E-01 -.835E+01 0.335E+02 -.161E-01 0.848E+01 -.338E+02 -.222E+00 0.292E+00 0.100E+01 0.582E+00 -.517E-02 -.151E-01 -.363E-01 -.835E+01 -.335E+02 -.161E-01 0.848E+01 0.338E+02 -.222E+00 0.292E+00 -.100E+01 0.582E+00 -.517E-02 0.151E-01 -.363E-01 0.835E+01 -.335E+02 0.161E-01 -.848E+01 0.338E+02 0.222E+00 -.292E+00 -.100E+01 -.582E+00 0.517E-02 0.151E-01 0.363E-01 ----------------------------------------------------------------------------------------------- 0.793E-11 0.158E-10 -.255E-10 -.263E-12 -.320E-12 -.280E-12 0.444E-14 0.355E-14 -.129E-13 -.607E-12 0.807E-13 0.130E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -1.68641 0.00000 13.03892 0.000000 0.000000 -0.000000 4.73494 3.60349 6.67958 0.000000 101.064100 -0.000000 8.62667 0.48693 19.87862 -0.000000 -101.064100 0.000000 9.28672 3.66731 3.46591 -0.235698 -0.469313 4.019504 11.33944 3.66731 10.21350 0.235698 -0.469313 -4.019504 4.07488 0.42311 23.09229 0.235698 0.469313 -4.019504 2.02216 0.42311 16.34470 -0.235698 0.469313 4.019504 2.56570 0.80671 3.65184 -4.233421 5.334311 1.307747 6.90417 0.80671 9.70732 4.233421 5.334311 -1.307747 10.79590 3.28371 22.90636 4.233421 -5.334311 -1.307747 6.45743 3.28371 16.85089 -4.233421 -5.334311 1.307747 10.51656 3.60530 4.70737 6.050269 -1.120768 6.623807 10.10960 3.60530 8.97205 -6.050269 -1.120768 -6.623807 2.84504 0.48512 21.85084 -6.050269 1.120768 -6.623807 3.25201 0.48512 17.58616 6.050269 1.120768 6.623807 9.94639 4.00530 2.03296 3.935804 2.564419 -5.845806 10.67977 4.00530 11.64646 -3.935804 2.564419 5.845806 3.41521 0.08512 24.52525 -3.935804 -2.564419 5.845806 2.68184 0.08512 14.91175 3.935804 -2.564419 -5.845806 8.48389 2.10355 3.36217 -1.814830 -8.268686 -3.372711 12.14227 2.10355 10.31725 1.814830 -8.268686 3.372711 4.87771 1.98687 23.19604 1.814830 8.268686 3.372711 1.21934 1.98687 16.24096 -1.814830 8.268686 -3.372711 12.18078 1.00652 0.76789 11.814456 11.192881 4.235099 8.44538 1.00652 12.91153 -11.814456 11.192881 -4.235099 1.18083 3.08390 25.79032 -11.814456 -11.192881 -4.235099 4.91622 3.08390 13.64668 11.814456 -11.192881 4.235099 5.72406 3.66936 1.58069 1.226464 -6.610683 19.164577 3.74581 3.66936 11.77847 -1.226464 -6.610683 -19.164577 7.63754 0.42106 24.97752 -1.226464 6.610683 -19.164577 9.61579 0.42106 14.77973 1.226464 6.610683 19.164577 9.89677 -0.01753 0.72396 -36.215106 -1.340622 12.106157 -0.42690 -0.01753 12.63521 36.215106 -1.340622 -12.106157 -2.11331 0.01753 25.67412 36.215106 1.340622 -12.106157 8.21036 0.01753 13.76287 -36.215106 1.340622 12.106157 9.39089 0.98546 6.67742 -10.821386 7.483504 -1.369235 11.23527 0.98546 7.00199 10.821386 7.483504 1.369235 3.97071 3.10496 19.88078 10.821386 -7.483504 1.369235 2.12633 3.10496 19.55622 -10.821386 -7.483504 -1.369235 4.29331 3.04702 7.41471 -51.011994 -58.872490 82.373676 5.17657 3.04702 5.94446 51.011994 -58.872490 -82.373676 9.06830 1.04340 19.14350 51.011994 58.872490 -82.373676 8.18504 1.04340 20.61375 -51.011994 58.872490 82.373676 14.81112 3.78530 5.90098 -9.740976 3.039181 -9.849155 5.81504 3.78530 7.77843 9.740976 3.039181 9.849155 -1.44952 0.30512 20.65722 9.740976 -3.039181 9.849155 7.54657 0.30512 18.77977 -9.740976 -3.039181 -9.849155 1.79603 1.39420 2.57051 -0.381482 0.090923 0.223630 7.67384 1.39420 10.78866 0.381482 0.090923 -0.223630 0.40929 2.69622 23.66745 0.381482 -0.090923 -0.223630 5.68776 2.69622 15.76955 -0.381482 -0.090923 0.223630 10.85872 3.42683 2.02796 0.085113 -0.146234 -0.675380 9.76744 3.42683 11.65146 -0.085113 -0.146234 0.675380 2.50288 0.66359 24.53025 -0.085113 0.146234 0.675380 3.59416 0.66359 14.90675 0.085113 0.146234 -0.675380 4.82497 0.87894 1.91601 -0.149924 0.208429 -0.573548 4.64490 0.87894 11.44316 0.149924 0.208429 0.573548 8.53663 3.21148 24.64220 0.149924 -0.208429 0.573548 8.71670 3.21148 15.11505 -0.149924 -0.208429 -0.573548 7.08607 2.48808 2.83070 -0.755906 0.019144 -0.448499 2.38380 2.48808 10.52847 0.755906 0.019144 0.448499 6.27553 1.60234 23.72751 0.755906 -0.019144 0.448499 10.97780 1.60234 16.02974 -0.755906 -0.019144 -0.448499 8.59824 1.64116 2.14495 -0.618416 0.520729 3.079897 0.87163 1.64116 11.21422 0.618416 0.520729 -3.079897 4.76336 2.44926 24.41326 0.618416 -0.520729 -3.079897 12.48997 2.44926 15.34399 -0.618416 -0.520729 3.079897 7.55252 0.07803 -0.34524 0.353781 0.094583 1.987462 1.91735 0.07803 13.70441 -0.353781 0.094583 -1.987462 9.18191 4.01239 0.82562 -0.353781 -0.094583 -1.987462 11.44425 4.01239 12.85380 0.353781 -0.094583 1.987462 7.58843 0.43864 8.85256 -0.649583 0.862610 1.227422 1.88145 0.43864 4.50661 0.649583 0.862610 -1.227422 5.77318 3.65178 17.70565 0.649583 -0.862610 -1.227422 11.48016 3.65178 22.05160 -0.649583 -0.862610 1.227422 9.62794 2.58252 8.28857 0.493094 1.948900 0.730314 10.99822 2.58252 5.39085 -0.493094 1.948900 -0.730314 3.73366 1.50790 18.26964 -0.493094 -1.948900 -0.730314 2.36338 1.50790 21.16736 0.493094 -1.948900 0.730314 4.00985 0.38203 8.34011 0.980147 -1.624225 0.765524 5.46002 0.38203 5.01906 -0.980147 -1.624225 -0.765524 9.35175 3.70839 18.21810 -0.980147 1.624225 -0.765524 7.90158 3.70839 21.53915 0.980147 1.624225 0.765524 1.19704 1.56611 6.71831 -3.766544 -2.076911 -0.430190 8.27284 1.56611 6.64085 3.766544 -2.076911 0.430190 1.00828 2.52431 19.51964 3.766544 2.076911 0.430190 5.08877 2.52431 19.91735 -3.766544 2.076911 -0.430190 3.05579 2.06040 3.93481 -0.897463 -0.288414 0.207182 6.41409 2.06040 9.42436 0.897463 -0.288414 -0.207182 -0.85047 2.03002 22.30315 0.897463 0.288414 -0.207182 6.94752 2.03002 17.13385 -0.897463 0.288414 0.207182 8.73737 0.84696 4.03511 -0.420202 0.747708 -0.297854 0.73251 0.84696 9.32405 0.420202 0.747708 0.297854 4.62424 3.24346 22.52309 0.420202 -0.747708 0.297854 12.62910 3.24346 17.23416 -0.420202 -0.747708 -0.297854 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -141.3429699172 eV energy without entropy= -141.2578599139 energy(sigma->0) = -141.30041492 d Force = 0.3693294E+03[-0.685E+03, 0.142E+04] d Energy =-0.3060632E+03 0.675E+03 d Force =-0.1010080E+04[-0.110E+05, 0.896E+04] d Ewald =-0.3818263E+04 0.281E+04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 306.063166 1 .order -425.832677-1358.489347 506.823994 (g-gl).g = 0.136E+04 g.g = 0.136E+04 gl.gl = 0.000E+00 g(Force) = 0.127E+04 g(Stress)= 0.871E+02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.72829 (harmonic = 0.72829) maximal distance =0.86818775 next E = -942.093346 (d E =-494.68721) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8756431E+02 (-0.1003767E+04) number of electron 319.9999958 magnetization augmentation part 17.3809562 magnetization free energy = -0.225531324648E+03 energy without entropy= -0.225500745095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.9946830E+02 (-0.9843442E+02) number of electron 319.9999942 magnetization augmentation part 25.3766801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5966 0.5966 free energy = -0.324999620050E+03 energy without entropy= -0.324999620043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.6731232E+02 (-0.9050561E+01) number of electron 319.9999957 magnetization augmentation part 19.3542305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4922 0.4922 0.4922 free energy = -0.257687301184E+03 energy without entropy= -0.257636028956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.5372264E+01 (-0.3101256E+01) number of electron 319.9999954 magnetization augmentation part 21.2527893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5100 0.6011 0.6011 0.3280 free energy = -0.252315036760E+03 energy without entropy= -0.252269956231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3444703E+01 (-0.1163165E+01) number of electron 319.9999957 magnetization augmentation part 20.5021693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5266 0.7611 0.7611 0.3840 0.2002 free energy = -0.255759740248E+03 energy without entropy= -0.255699221891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6104725E+01 (-0.7453812E+00) number of electron 319.9999951 magnetization augmentation part 20.5077383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6314 1.1089 1.1089 0.4670 0.2940 0.1783 free energy = -0.249655014846E+03 energy without entropy= -0.249615959520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1588295E+01 (-0.7872498E+00) number of electron 319.9999957 magnetization augmentation part 18.9707131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6268 1.2034 1.2034 0.6827 0.2827 0.1944 0.1944 free energy = -0.251243309912E+03 energy without entropy= -0.251209053229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2841065E+01 (-0.3051809E+00) number of electron 319.9999956 magnetization augmentation part 20.2369037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6312 1.5859 1.0834 0.5210 0.5210 0.3328 0.1871 0.1871 free energy = -0.248402245042E+03 energy without entropy= -0.248342195970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4214947E+00 (-0.3946198E+00) number of electron 319.9999956 magnetization augmentation part 19.4200956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6934 2.2646 1.1523 0.5400 0.5400 0.3886 0.3201 0.1706 0.1706 free energy = -0.248823739766E+03 energy without entropy= -0.248784019179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1177931E+01 (-0.9472517E-01) number of electron 319.9999956 magnetization augmentation part 19.9064758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7066 2.3330 1.1841 0.7151 0.7151 0.3554 0.3554 0.3559 0.1725 0.1725 free energy = -0.247645808376E+03 energy without entropy= -0.247536502191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.6099091E+00 (-0.1062455E+00) number of electron 319.9999957 magnetization augmentation part 19.6614912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 2.3037 1.1955 0.8267 0.8267 0.5731 0.3389 0.3125 0.3125 0.1714 0.1714 free energy = -0.248255717498E+03 energy without entropy= -0.248215973533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6774195E+00 (-0.3948802E-01) number of electron 319.9999955 magnetization augmentation part 19.9557594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7262 2.4079 1.1787 0.9041 0.9041 0.7731 0.5307 0.3325 0.3069 0.3069 0.1714 0.1714 free energy = -0.247578297975E+03 energy without entropy= -0.247471719326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1757955E-02 (-0.2615924E-01) number of electron 319.9999954 magnetization augmentation part 20.2003254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6817 2.4373 1.3605 0.8376 0.8376 0.5696 0.5696 0.2959 0.2959 0.3172 0.3172 0.1713 0.1713 free energy = -0.247580055929E+03 energy without entropy= -0.247489034908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1976877E-01 (-0.4639031E-02) number of electron 319.9999954 magnetization augmentation part 20.1770808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7031 2.3627 1.1981 0.8915 0.8915 0.8625 0.8625 0.5104 0.3662 0.3076 0.3076 0.1713 0.1713 0.2365 free energy = -0.247560287158E+03 energy without entropy= -0.247457445072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1151990E-01 (-0.4844050E-02) number of electron 319.9999955 magnetization augmentation part 20.1229911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7046 2.3380 1.1309 1.1309 0.9824 0.9824 0.7669 0.4235 0.4235 0.4113 0.3191 0.3191 0.2938 0.1714 0.1714 free energy = -0.247571807060E+03 energy without entropy= -0.247464800524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1136949E-01 (-0.8059023E-03) number of electron 319.9999955 magnetization augmentation part 20.1723414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8130 2.1498 2.1498 1.8224 1.0898 0.7638 0.7638 0.6276 0.6276 0.5952 0.3696 0.3120 0.3120 0.1714 0.1714 0.2686 free energy = -0.247560437569E+03 energy without entropy= -0.247452666138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.7674137E-03 (-0.8331936E-03) number of electron 319.9999955 magnetization augmentation part 20.1723414 magnetization free energy = -0.247559670155E+03 energy without entropy= -0.247448356461E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -36.6231 2 -36.6231 3 -37.6221 4 -37.6221 5 -97.9016 6 -97.9016 7 -97.9016 8 -97.9016 9 -79.8053 10 -79.8052 11 -79.8053 12 -79.8052 13 -78.6703 14 -78.6702 15 -78.6703 16 -78.6702 17 -81.1444 18 -81.1444 19 -81.1444 20 -81.1444 21 -78.9449 22 -78.9450 23 -78.9449 24 -78.9450 25 -75.9162 26 -75.9162 27 -75.9162 28 -75.9162 29 -74.9282 30 -74.9281 31 -74.9282 32 -74.9281 33 -76.0131 34 -76.0131 35 -76.0131 36 -76.0131 37 -76.3000 38 -76.3000 39 -76.3000 40 -76.3000 41 -75.2023 42 -75.2023 43 -75.2023 44 -75.2023 45 -75.8850 46 -75.8849 47 -75.8850 48 -75.8849 49 -38.2624 50 -38.2624 51 -38.2624 52 -38.2624 53 -39.9985 54 -39.9984 55 -39.9985 56 -39.9984 57 -40.2478 58 -40.2479 59 -40.2478 60 -40.2479 61 -37.9424 62 -37.9423 63 -37.9424 64 -37.9423 65 -38.7649 66 -38.7651 67 -38.7649 68 -38.7651 69 -38.3189 70 -38.3188 71 -38.3189 72 -38.3188 73 -39.8006 74 -39.8005 75 -39.8006 76 -39.8005 77 -38.2029 78 -38.2029 79 -38.2029 80 -38.2029 81 -39.0059 82 -39.0058 83 -39.0059 84 -39.0058 85 -38.0721 86 -38.0722 87 -38.0721 88 -38.0722 89 -38.5193 90 -38.5193 91 -38.5193 92 -38.5193 93 -38.0192 94 -38.0193 95 -38.0192 96 -38.0193 E-fermi : -0.2107 XC(G=0): -7.6913 alpha+bet : -5.3113 Fermi energy: -0.2107463374 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2236 2.00000 2 -26.2235 2.00000 3 -26.2220 2.00000 4 -26.2219 2.00000 5 -23.6053 2.00000 6 -23.6049 2.00000 7 -23.6040 2.00000 8 -23.6036 2.00000 9 -22.3956 2.00000 10 -22.3955 2.00000 11 -22.3946 2.00000 12 -22.3945 2.00000 13 -21.8748 2.00000 14 -21.8745 2.00000 15 -21.8723 2.00000 16 -21.8720 2.00000 17 -20.2571 2.00000 18 -20.2571 2.00000 19 -19.7655 2.00000 20 -19.7655 2.00000 21 -19.2320 2.00000 22 -19.2320 2.00000 23 -18.5361 2.00000 24 -18.5361 2.00000 25 -17.4426 2.00000 26 -17.4426 2.00000 27 -17.0282 2.00000 28 -17.0281 2.00000 29 -16.6583 2.00000 30 -16.6581 2.00000 31 -16.4965 2.00000 32 -16.4964 2.00000 33 -16.2040 2.00000 34 -16.2040 2.00000 35 -16.0356 2.00000 36 -16.0356 2.00000 37 -15.7541 2.00000 38 -15.7541 2.00000 39 -15.5885 2.00000 40 -15.5885 2.00000 41 -15.2175 2.00000 42 -15.2078 2.00000 43 -15.2017 2.00000 44 -15.1920 2.00000 45 -11.7012 2.00000 46 -11.6966 2.00000 47 -11.6730 2.00000 48 -11.6687 2.00000 49 -11.4984 2.00000 50 -11.4983 2.00000 51 -11.4940 2.00000 52 -11.4937 2.00000 53 -10.8705 2.00000 54 -10.8686 2.00000 55 -10.8686 2.00000 56 -10.8667 2.00000 57 -9.6372 2.00000 58 -9.6360 2.00000 59 -9.6307 2.00000 60 -9.6296 2.00000 61 -9.0702 2.00000 62 -9.0688 2.00000 63 -9.0683 2.00000 64 -9.0676 2.00000 65 -8.5858 2.00000 66 -8.5812 2.00000 67 -8.5747 2.00000 68 -8.5700 2.00000 69 -7.9138 2.00000 70 -7.9107 2.00000 71 -7.8912 2.00000 72 -7.8875 2.00000 73 -7.7819 2.00000 74 -7.7312 2.00000 75 -7.7303 2.00000 76 -7.6703 2.00000 77 -7.1548 2.00000 78 -7.1394 2.00000 79 -7.1323 2.00000 80 -7.1165 2.00000 81 -6.7250 2.00000 82 -6.7081 2.00000 83 -6.7044 2.00000 84 -6.6691 2.00000 85 -6.6536 2.00000 86 -6.6219 2.00000 87 -5.8070 2.00000 88 -5.7866 2.00000 89 -5.4774 2.00000 90 -5.4100 2.00000 91 -5.4013 2.00000 92 -5.3703 2.00000 93 -5.3440 2.00000 94 -5.2938 2.00000 95 -5.2738 2.00000 96 -5.2227 2.00000 97 -5.1939 2.00000 98 -5.1735 2.00000 99 -5.1632 2.00000 100 -5.1352 2.00000 101 -5.0685 2.00000 102 -5.0572 2.00000 103 -4.6168 2.00000 104 -4.6075 2.00000 105 -4.3694 2.00000 106 -4.3424 2.00000 107 -4.1108 2.00000 108 -4.1061 2.00000 109 -4.0058 2.00000 110 -3.9944 2.00000 111 -3.8923 2.00000 112 -3.8739 2.00000 113 -3.4435 2.00000 114 -3.4302 2.00000 115 -3.3317 2.00000 116 -3.3202 2.00000 117 -3.2845 2.00000 118 -3.1783 2.00000 119 -3.1467 2.00000 120 -3.1454 2.00000 121 -3.1165 2.00000 122 -3.1080 2.00000 123 -2.6917 2.00000 124 -2.6826 2.00000 125 -2.4658 2.00000 126 -2.4372 2.00000 127 -2.3999 2.00000 128 -2.2493 2.00000 129 -2.2231 2.00000 130 -2.1399 2.00000 131 -2.0972 2.00000 132 -2.0548 2.00000 133 -2.0013 2.00000 134 -1.8907 2.00000 135 -1.8415 2.00000 136 -1.6158 2.00000 137 -1.6008 2.00000 138 -1.4984 2.00000 139 -1.4410 2.00000 140 -1.3953 2.00000 141 -1.3541 2.00000 142 -1.3105 2.00000 143 -1.3016 2.00000 144 -1.1560 2.00000 145 -1.0580 2.00000 146 -0.9327 2.00000 147 -0.8573 2.00000 148 -0.8227 2.00000 149 -0.6470 2.00000 150 -0.6448 2.00000 151 -0.5610 2.00000 152 -0.5513 2.00000 153 -0.5496 2.00000 154 -0.4725 2.00000 155 -0.2945 1.98215 156 -0.2849 1.96398 157 -0.2462 1.68406 158 -0.2387 1.57040 159 -0.2292 1.39767 160 -0.2218 1.24540 161 -0.2106 0.99580 162 -0.1863 0.48902 163 -0.1775 0.34763 164 -0.0730 0.00010 165 -0.0374 0.00000 166 -0.0351 0.00000 167 0.0750 0.00000 168 0.1932 0.00000 169 0.2985 0.00000 170 0.3583 0.00000 171 0.3905 0.00000 172 0.4709 0.00000 173 0.5754 0.00000 174 0.6655 0.00000 175 0.6697 0.00000 176 0.7818 0.00000 177 0.8203 0.00000 178 0.9346 0.00000 179 1.0297 0.00000 180 1.0367 0.00000 181 1.1490 0.00000 182 1.2308 0.00000 183 1.4098 0.00000 184 1.5494 0.00000 185 1.5566 0.00000 186 1.6052 0.00000 187 1.7176 0.00000 188 1.7199 0.00000 189 1.7331 0.00000 190 1.7829 0.00000 191 1.9738 0.00000 192 1.9929 0.00000 193 2.0211 0.00000 194 2.1213 0.00000 195 2.1998 0.00000 196 2.2017 0.00000 197 2.2020 0.00000 198 2.2058 0.00000 199 2.2482 0.00000 200 2.3289 0.00000 201 2.3848 0.00000 202 2.4351 0.00000 203 2.4523 0.00000 204 2.4733 0.00000 205 2.4757 0.00000 206 2.4799 0.00000 207 2.5993 0.00000 208 2.6054 0.00000 209 2.9064 0.00000 210 2.9097 0.00000 211 2.9586 0.00000 212 3.0050 0.00000 213 3.3670 0.00000 214 3.3848 0.00000 215 3.4117 0.00000 216 3.4169 0.00000 217 3.6965 0.00000 218 3.7018 0.00000 219 3.7771 0.00000 220 3.8014 0.00000 221 3.8381 0.00000 222 3.8608 0.00000 223 3.8855 0.00000 224 3.8863 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -26.2232 2.00000 2 -26.2231 2.00000 3 -26.2217 2.00000 4 -26.2215 2.00000 5 -23.6052 2.00000 6 -23.6043 2.00000 7 -23.6038 2.00000 8 -23.6029 2.00000 9 -22.3983 2.00000 10 -22.3983 2.00000 11 -22.3950 2.00000 12 -22.3947 2.00000 13 -21.8762 2.00000 14 -21.8760 2.00000 15 -21.8730 2.00000 16 -21.8729 2.00000 17 -20.2565 2.00000 18 -20.2537 2.00000 19 -19.7618 2.00000 20 -19.7618 2.00000 21 -19.2372 2.00000 22 -19.2328 2.00000 23 -18.5389 2.00000 24 -18.5389 2.00000 25 -17.4477 2.00000 26 -17.4477 2.00000 27 -17.0273 2.00000 28 -17.0268 2.00000 29 -16.6532 2.00000 30 -16.6531 2.00000 31 -16.4969 2.00000 32 -16.4947 2.00000 33 -16.2047 2.00000 34 -16.2047 2.00000 35 -16.0378 2.00000 36 -16.0350 2.00000 37 -15.7617 2.00000 38 -15.7547 2.00000 39 -15.5871 2.00000 40 -15.5870 2.00000 41 -15.2045 2.00000 42 -15.1977 2.00000 43 -15.1952 2.00000 44 -15.1879 2.00000 45 -11.7007 2.00000 46 -11.6880 2.00000 47 -11.6737 2.00000 48 -11.6619 2.00000 49 -11.4984 2.00000 50 -11.4959 2.00000 51 -11.4916 2.00000 52 -11.4901 2.00000 53 -10.8712 2.00000 54 -10.8703 2.00000 55 -10.8628 2.00000 56 -10.8573 2.00000 57 -9.6679 2.00000 58 -9.6460 2.00000 59 -9.6453 2.00000 60 -9.6310 2.00000 61 -9.1044 2.00000 62 -9.0706 2.00000 63 -9.0660 2.00000 64 -9.0640 2.00000 65 -8.5916 2.00000 66 -8.5863 2.00000 67 -8.5772 2.00000 68 -8.5725 2.00000 69 -7.9654 2.00000 70 -7.9641 2.00000 71 -7.9049 2.00000 72 -7.9044 2.00000 73 -7.7326 2.00000 74 -7.7267 2.00000 75 -7.7031 2.00000 76 -7.6746 2.00000 77 -7.1822 2.00000 78 -7.1343 2.00000 79 -7.1265 2.00000 80 -7.1003 2.00000 81 -6.7687 2.00000 82 -6.7374 2.00000 83 -6.7176 2.00000 84 -6.7024 2.00000 85 -6.5878 2.00000 86 -6.5806 2.00000 87 -5.7967 2.00000 88 -5.7217 2.00000 89 -5.5053 2.00000 90 -5.4805 2.00000 91 -5.4335 2.00000 92 -5.3723 2.00000 93 -5.2975 2.00000 94 -5.2884 2.00000 95 -5.2618 2.00000 96 -5.2366 2.00000 97 -5.1798 2.00000 98 -5.1467 2.00000 99 -5.1401 2.00000 100 -5.1233 2.00000 101 -5.0152 2.00000 102 -4.9971 2.00000 103 -4.5933 2.00000 104 -4.5191 2.00000 105 -4.3833 2.00000 106 -4.3443 2.00000 107 -4.1766 2.00000 108 -4.1699 2.00000 109 -4.0134 2.00000 110 -4.0098 2.00000 111 -3.8647 2.00000 112 -3.8616 2.00000 113 -3.4873 2.00000 114 -3.4830 2.00000 115 -3.3126 2.00000 116 -3.2856 2.00000 117 -3.2488 2.00000 118 -3.2051 2.00000 119 -3.1919 2.00000 120 -3.1480 2.00000 121 -3.1354 2.00000 122 -3.0826 2.00000 123 -2.6014 2.00000 124 -2.5702 2.00000 125 -2.4810 2.00000 126 -2.3796 2.00000 127 -2.3579 2.00000 128 -2.2854 2.00000 129 -2.1919 2.00000 130 -2.1313 2.00000 131 -2.0997 2.00000 132 -2.0356 2.00000 133 -1.9770 2.00000 134 -1.9276 2.00000 135 -1.7584 2.00000 136 -1.7142 2.00000 137 -1.5938 2.00000 138 -1.5398 2.00000 139 -1.4023 2.00000 140 -1.3771 2.00000 141 -1.3358 2.00000 142 -1.2818 2.00000 143 -1.2170 2.00000 144 -1.1702 2.00000 145 -1.0885 2.00000 146 -1.0006 2.00000 147 -0.9409 2.00000 148 -0.8445 2.00000 149 -0.7209 2.00000 150 -0.6606 2.00000 151 -0.6379 2.00000 152 -0.6179 2.00000 153 -0.4300 2.00000 154 -0.4058 2.00000 155 -0.3504 1.99992 156 -0.3096 1.99484 157 -0.2943 1.98185 158 -0.2607 1.84194 159 -0.2374 1.54829 160 -0.2196 1.19821 161 -0.2155 1.10781 162 -0.1886 0.53176 163 -0.1371 0.03725 164 -0.0768 0.00015 165 -0.0399 0.00000 166 0.0486 0.00000 167 0.1545 0.00000 168 0.2143 0.00000 169 0.2325 0.00000 170 0.3231 0.00000 171 0.4140 0.00000 172 0.5120 0.00000 173 0.5281 0.00000 174 0.6163 0.00000 175 0.6741 0.00000 176 0.6974 0.00000 177 0.8025 0.00000 178 0.9177 0.00000 179 1.1026 0.00000 180 1.1556 0.00000 181 1.2561 0.00000 182 1.2841 0.00000 183 1.4190 0.00000 184 1.4638 0.00000 185 1.4895 0.00000 186 1.5544 0.00000 187 1.6538 0.00000 188 1.6591 0.00000 189 1.6914 0.00000 190 1.7377 0.00000 191 1.8406 0.00000 192 1.9085 0.00000 193 1.9689 0.00000 194 2.0253 0.00000 195 2.0541 0.00000 196 2.1213 0.00000 197 2.1909 0.00000 198 2.2231 0.00000 199 2.2466 0.00000 200 2.3040 0.00000 201 2.3117 0.00000 202 2.4057 0.00000 203 2.4447 0.00000 204 2.4888 0.00000 205 2.5175 0.00000 206 2.5392 0.00000 207 2.6343 0.00000 208 2.6452 0.00000 209 2.8330 0.00000 210 2.8610 0.00000 211 2.9803 0.00000 212 3.0077 0.00000 213 3.4079 0.00000 214 3.4353 0.00000 215 3.4454 0.00000 216 3.5099 0.00000 217 3.6874 0.00000 218 3.7045 0.00000 219 3.7775 0.00000 220 3.7973 0.00000 221 3.8495 0.00000 222 3.8562 0.00000 223 3.9626 0.00000 224 3.9721 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -26.2230 2.00000 2 -26.2229 2.00000 3 -26.2215 2.00000 4 -26.2215 2.00000 5 -23.6047 2.00000 6 -23.6044 2.00000 7 -23.6033 2.00000 8 -23.6030 2.00000 9 -22.3978 2.00000 10 -22.3976 2.00000 11 -22.3966 2.00000 12 -22.3963 2.00000 13 -21.8763 2.00000 14 -21.8761 2.00000 15 -21.8738 2.00000 16 -21.8736 2.00000 17 -20.2544 2.00000 18 -20.2544 2.00000 19 -19.7605 2.00000 20 -19.7605 2.00000 21 -19.2360 2.00000 22 -19.2360 2.00000 23 -18.5397 2.00000 24 -18.5397 2.00000 25 -17.4493 2.00000 26 -17.4493 2.00000 27 -17.0267 2.00000 28 -17.0267 2.00000 29 -16.6517 2.00000 30 -16.6516 2.00000 31 -16.4956 2.00000 32 -16.4955 2.00000 33 -16.2049 2.00000 34 -16.2048 2.00000 35 -16.0366 2.00000 36 -16.0366 2.00000 37 -15.7596 2.00000 38 -15.7595 2.00000 39 -15.5865 2.00000 40 -15.5864 2.00000 41 -15.1998 2.00000 42 -15.1952 2.00000 43 -15.1920 2.00000 44 -15.1874 2.00000 45 -11.6938 2.00000 46 -11.6920 2.00000 47 -11.6675 2.00000 48 -11.6661 2.00000 49 -11.4966 2.00000 50 -11.4952 2.00000 51 -11.4913 2.00000 52 -11.4903 2.00000 53 -10.8707 2.00000 54 -10.8648 2.00000 55 -10.8635 2.00000 56 -10.8578 2.00000 57 -9.6625 2.00000 58 -9.6624 2.00000 59 -9.6423 2.00000 60 -9.6421 2.00000 61 -9.0942 2.00000 62 -9.0883 2.00000 63 -9.0689 2.00000 64 -9.0631 2.00000 65 -8.5896 2.00000 66 -8.5835 2.00000 67 -8.5827 2.00000 68 -8.5767 2.00000 69 -7.9862 2.00000 70 -7.9856 2.00000 71 -7.9010 2.00000 72 -7.9002 2.00000 73 -7.7269 2.00000 74 -7.7228 2.00000 75 -7.6891 2.00000 76 -7.6851 2.00000 77 -7.1669 2.00000 78 -7.1496 2.00000 79 -7.1228 2.00000 80 -7.1034 2.00000 81 -6.7653 2.00000 82 -6.7456 2.00000 83 -6.7431 2.00000 84 -6.7176 2.00000 85 -6.5674 2.00000 86 -6.5634 2.00000 87 -5.7498 2.00000 88 -5.7471 2.00000 89 -5.4884 2.00000 90 -5.4738 2.00000 91 -5.4419 2.00000 92 -5.4322 2.00000 93 -5.3228 2.00000 94 -5.2646 2.00000 95 -5.2544 2.00000 96 -5.2196 2.00000 97 -5.1782 2.00000 98 -5.1421 2.00000 99 -5.1345 2.00000 100 -5.1286 2.00000 101 -4.9911 2.00000 102 -4.9792 2.00000 103 -4.5409 2.00000 104 -4.5369 2.00000 105 -4.3682 2.00000 106 -4.3611 2.00000 107 -4.1712 2.00000 108 -4.1565 2.00000 109 -4.0245 2.00000 110 -4.0197 2.00000 111 -3.8581 2.00000 112 -3.8484 2.00000 113 -3.4993 2.00000 114 -3.4944 2.00000 115 -3.3233 2.00000 116 -3.2980 2.00000 117 -3.2091 2.00000 118 -3.1898 2.00000 119 -3.1799 2.00000 120 -3.1716 2.00000 121 -3.1460 2.00000 122 -3.0981 2.00000 123 -2.5786 2.00000 124 -2.4874 2.00000 125 -2.4617 2.00000 126 -2.3574 2.00000 127 -2.3463 2.00000 128 -2.3012 2.00000 129 -2.2776 2.00000 130 -2.2107 2.00000 131 -2.0613 2.00000 132 -2.0531 2.00000 133 -1.9058 2.00000 134 -1.8485 2.00000 135 -1.7954 2.00000 136 -1.7647 2.00000 137 -1.6134 2.00000 138 -1.5630 2.00000 139 -1.3825 2.00000 140 -1.3772 2.00000 141 -1.3640 2.00000 142 -1.3281 2.00000 143 -1.3240 2.00000 144 -1.2063 2.00000 145 -1.0766 2.00000 146 -1.0171 2.00000 147 -0.9309 2.00000 148 -0.7453 2.00000 149 -0.7201 2.00000 150 -0.6668 2.00000 151 -0.6155 2.00000 152 -0.5390 2.00000 153 -0.4360 2.00000 154 -0.3906 2.00000 155 -0.3841 2.00000 156 -0.3515 1.99993 157 -0.3342 1.99952 158 -0.2464 1.68652 159 -0.2347 1.50226 160 -0.2190 1.18415 161 -0.2132 1.05474 162 -0.1140 0.00624 163 -0.0993 0.00163 164 -0.0598 0.00002 165 0.0642 0.00000 166 0.0844 0.00000 167 0.0961 0.00000 168 0.1713 0.00000 169 0.2324 0.00000 170 0.3256 0.00000 171 0.4576 0.00000 172 0.4984 0.00000 173 0.5435 0.00000 174 0.6026 0.00000 175 0.6646 0.00000 176 0.7608 0.00000 177 0.8133 0.00000 178 0.9679 0.00000 179 1.0072 0.00000 180 1.0769 0.00000 181 1.1956 0.00000 182 1.2265 0.00000 183 1.4501 0.00000 184 1.4506 0.00000 185 1.5192 0.00000 186 1.5527 0.00000 187 1.5929 0.00000 188 1.5978 0.00000 189 1.7051 0.00000 190 1.7556 0.00000 191 1.7588 0.00000 192 1.8757 0.00000 193 1.9098 0.00000 194 2.0081 0.00000 195 2.0700 0.00000 196 2.0946 0.00000 197 2.1673 0.00000 198 2.1964 0.00000 199 2.2791 0.00000 200 2.3170 0.00000 201 2.3251 0.00000 202 2.3934 0.00000 203 2.4609 0.00000 204 2.4932 0.00000 205 2.5590 0.00000 206 2.5787 0.00000 207 2.5903 0.00000 208 2.6279 0.00000 209 2.8396 0.00000 210 2.8632 0.00000 211 2.9427 0.00000 212 2.9691 0.00000 213 3.4374 0.00000 214 3.4624 0.00000 215 3.4717 0.00000 216 3.4989 0.00000 217 3.7130 0.00000 218 3.7489 0.00000 219 3.7902 0.00000 220 3.8114 0.00000 221 3.8346 0.00000 222 3.8680 0.00000 223 3.9676 0.00000 224 3.9940 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -26.2233 2.00000 2 -26.2232 2.00000 3 -26.2217 2.00000 4 -26.2217 2.00000 5 -23.6052 2.00000 6 -23.6046 2.00000 7 -23.6038 2.00000 8 -23.6032 2.00000 9 -22.3971 2.00000 10 -22.3970 2.00000 11 -22.3950 2.00000 12 -22.3947 2.00000 13 -21.8757 2.00000 14 -21.8756 2.00000 15 -21.8730 2.00000 16 -21.8728 2.00000 17 -20.2564 2.00000 18 -20.2548 2.00000 19 -19.7628 2.00000 20 -19.7628 2.00000 21 -19.2356 2.00000 22 -19.2331 2.00000 23 -18.5383 2.00000 24 -18.5383 2.00000 25 -17.4467 2.00000 26 -17.4467 2.00000 27 -17.0275 2.00000 28 -17.0272 2.00000 29 -16.6554 2.00000 30 -16.6552 2.00000 31 -16.4966 2.00000 32 -16.4953 2.00000 33 -16.2044 2.00000 34 -16.2044 2.00000 35 -16.0369 2.00000 36 -16.0353 2.00000 37 -15.7578 2.00000 38 -15.7538 2.00000 39 -15.5867 2.00000 40 -15.5867 2.00000 41 -15.2099 2.00000 42 -15.2023 2.00000 43 -15.1969 2.00000 44 -15.1891 2.00000 45 -11.6998 2.00000 46 -11.6917 2.00000 47 -11.6725 2.00000 48 -11.6649 2.00000 49 -11.4978 2.00000 50 -11.4957 2.00000 51 -11.4925 2.00000 52 -11.4913 2.00000 53 -10.8716 2.00000 54 -10.8701 2.00000 55 -10.8667 2.00000 56 -10.8624 2.00000 57 -9.6548 2.00000 58 -9.6398 2.00000 59 -9.6391 2.00000 60 -9.6330 2.00000 61 -9.0965 2.00000 62 -9.0762 2.00000 63 -9.0666 2.00000 64 -9.0631 2.00000 65 -8.5853 2.00000 66 -8.5806 2.00000 67 -8.5751 2.00000 68 -8.5710 2.00000 69 -7.9238 2.00000 70 -7.9214 2.00000 71 -7.9141 2.00000 72 -7.9129 2.00000 73 -7.7490 2.00000 74 -7.7456 2.00000 75 -7.6958 2.00000 76 -7.6810 2.00000 77 -7.1660 2.00000 78 -7.1375 2.00000 79 -7.1247 2.00000 80 -7.1077 2.00000 81 -6.7436 2.00000 82 -6.7220 2.00000 83 -6.7149 2.00000 84 -6.6980 2.00000 85 -6.6059 2.00000 86 -6.5914 2.00000 87 -5.7939 2.00000 88 -5.7522 2.00000 89 -5.4801 2.00000 90 -5.4739 2.00000 91 -5.4230 2.00000 92 -5.3771 2.00000 93 -5.3168 2.00000 94 -5.3054 2.00000 95 -5.2557 2.00000 96 -5.2353 2.00000 97 -5.1876 2.00000 98 -5.1636 2.00000 99 -5.1461 2.00000 100 -5.1241 2.00000 101 -5.0544 2.00000 102 -5.0219 2.00000 103 -4.5970 2.00000 104 -4.5544 2.00000 105 -4.3747 2.00000 106 -4.3520 2.00000 107 -4.1735 2.00000 108 -4.1662 2.00000 109 -4.0059 2.00000 110 -3.9988 2.00000 111 -3.8745 2.00000 112 -3.8643 2.00000 113 -3.4774 2.00000 114 -3.4689 2.00000 115 -3.3083 2.00000 116 -3.2955 2.00000 117 -3.2171 2.00000 118 -3.2054 2.00000 119 -3.1854 2.00000 120 -3.1578 2.00000 121 -3.1319 2.00000 122 -3.0909 2.00000 123 -2.6588 2.00000 124 -2.5533 2.00000 125 -2.4938 2.00000 126 -2.4308 2.00000 127 -2.3652 2.00000 128 -2.2603 2.00000 129 -2.2335 2.00000 130 -2.1476 2.00000 131 -2.1012 2.00000 132 -2.0431 2.00000 133 -1.9574 2.00000 134 -1.9179 2.00000 135 -1.7534 2.00000 136 -1.6961 2.00000 137 -1.5633 2.00000 138 -1.5044 2.00000 139 -1.4018 2.00000 140 -1.3775 2.00000 141 -1.3660 2.00000 142 -1.3154 2.00000 143 -1.2531 2.00000 144 -1.1222 2.00000 145 -1.0737 2.00000 146 -1.0090 2.00000 147 -0.9609 2.00000 148 -0.8442 2.00000 149 -0.7251 2.00000 150 -0.6798 2.00000 151 -0.6082 2.00000 152 -0.5645 2.00000 153 -0.4315 2.00000 154 -0.4150 2.00000 155 -0.3361 1.99961 156 -0.3223 1.99839 157 -0.2857 1.96609 158 -0.2737 1.92481 159 -0.2404 1.59813 160 -0.2350 1.50685 161 -0.2054 0.87944 162 -0.1956 0.66769 163 -0.1453 0.06422 164 -0.1121 0.00526 165 -0.0620 0.00003 166 0.0566 0.00000 167 0.1861 0.00000 168 0.2211 0.00000 169 0.2565 0.00000 170 0.3780 0.00000 171 0.4412 0.00000 172 0.4923 0.00000 173 0.5144 0.00000 174 0.5460 0.00000 175 0.6782 0.00000 176 0.6860 0.00000 177 0.8350 0.00000 178 0.8646 0.00000 179 1.0808 0.00000 180 1.1958 0.00000 181 1.2650 0.00000 182 1.3257 0.00000 183 1.3528 0.00000 184 1.4791 0.00000 185 1.5375 0.00000 186 1.5907 0.00000 187 1.6679 0.00000 188 1.7059 0.00000 189 1.7488 0.00000 190 1.8166 0.00000 191 1.9097 0.00000 192 1.9494 0.00000 193 2.0223 0.00000 194 2.0468 0.00000 195 2.0969 0.00000 196 2.1555 0.00000 197 2.1747 0.00000 198 2.2431 0.00000 199 2.2488 0.00000 200 2.2777 0.00000 201 2.3118 0.00000 202 2.4029 0.00000 203 2.4125 0.00000 204 2.4791 0.00000 205 2.4872 0.00000 206 2.5046 0.00000 207 2.6414 0.00000 208 2.6537 0.00000 209 2.8667 0.00000 210 2.8702 0.00000 211 2.9811 0.00000 212 2.9926 0.00000 213 3.3641 0.00000 214 3.3980 0.00000 215 3.4303 0.00000 216 3.4550 0.00000 217 3.6951 0.00000 218 3.6974 0.00000 219 3.7620 0.00000 220 3.8060 0.00000 221 3.8400 0.00000 222 3.8594 0.00000 223 3.9168 0.00000 224 3.9250 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -26.2228 2.00000 2 -26.2228 2.00000 3 -26.2214 2.00000 4 -26.2213 2.00000 5 -23.6049 2.00000 6 -23.6044 2.00000 7 -23.6035 2.00000 8 -23.6029 2.00000 9 -22.3983 2.00000 10 -22.3981 2.00000 11 -22.3961 2.00000 12 -22.3958 2.00000 13 -21.8770 2.00000 14 -21.8769 2.00000 15 -21.8743 2.00000 16 -21.8742 2.00000 17 -20.2541 2.00000 18 -20.2525 2.00000 19 -19.7586 2.00000 20 -19.7586 2.00000 21 -19.2391 2.00000 22 -19.2366 2.00000 23 -18.5419 2.00000 24 -18.5419 2.00000 25 -17.4531 2.00000 26 -17.4531 2.00000 27 -17.0265 2.00000 28 -17.0262 2.00000 29 -16.6522 2.00000 30 -16.6520 2.00000 31 -16.4957 2.00000 32 -16.4944 2.00000 33 -16.2048 2.00000 34 -16.2048 2.00000 35 -16.0375 2.00000 36 -16.0358 2.00000 37 -15.7587 2.00000 38 -15.7547 2.00000 39 -15.5830 2.00000 40 -15.5830 2.00000 41 -15.2019 2.00000 42 -15.1963 2.00000 43 -15.1900 2.00000 44 -15.1842 2.00000 45 -11.6954 2.00000 46 -11.6876 2.00000 47 -11.6695 2.00000 48 -11.6622 2.00000 49 -11.4946 2.00000 50 -11.4910 2.00000 51 -11.4907 2.00000 52 -11.4876 2.00000 53 -10.8738 2.00000 54 -10.8696 2.00000 55 -10.8674 2.00000 56 -10.8614 2.00000 57 -9.6641 2.00000 58 -9.6496 2.00000 59 -9.6473 2.00000 60 -9.6444 2.00000 61 -9.1133 2.00000 62 -9.0947 2.00000 63 -9.0746 2.00000 64 -9.0684 2.00000 65 -8.5835 2.00000 66 -8.5799 2.00000 67 -8.5716 2.00000 68 -8.5682 2.00000 69 -7.9357 2.00000 70 -7.9350 2.00000 71 -7.9280 2.00000 72 -7.9271 2.00000 73 -7.7350 2.00000 74 -7.7165 2.00000 75 -7.7025 2.00000 76 -7.6769 2.00000 77 -7.1663 2.00000 78 -7.1357 2.00000 79 -7.1161 2.00000 80 -7.0943 2.00000 81 -6.7603 2.00000 82 -6.7419 2.00000 83 -6.7338 2.00000 84 -6.7231 2.00000 85 -6.5434 2.00000 86 -6.5377 2.00000 87 -5.7584 2.00000 88 -5.6973 2.00000 89 -5.5511 2.00000 90 -5.5067 2.00000 91 -5.4554 2.00000 92 -5.4339 2.00000 93 -5.3106 2.00000 94 -5.2960 2.00000 95 -5.2593 2.00000 96 -5.2446 2.00000 97 -5.1731 2.00000 98 -5.1646 2.00000 99 -5.1401 2.00000 100 -5.1307 2.00000 101 -4.9880 2.00000 102 -4.9845 2.00000 103 -4.5382 2.00000 104 -4.4854 2.00000 105 -4.3878 2.00000 106 -4.3664 2.00000 107 -4.2543 2.00000 108 -4.2439 2.00000 109 -4.0178 2.00000 110 -4.0125 2.00000 111 -3.8585 2.00000 112 -3.8504 2.00000 113 -3.5118 2.00000 114 -3.5011 2.00000 115 -3.3105 2.00000 116 -3.3053 2.00000 117 -3.2627 2.00000 118 -3.2259 2.00000 119 -3.1676 2.00000 120 -3.1358 2.00000 121 -3.1197 2.00000 122 -3.0822 2.00000 123 -2.5944 2.00000 124 -2.5625 2.00000 125 -2.4391 2.00000 126 -2.4160 2.00000 127 -2.3260 2.00000 128 -2.3147 2.00000 129 -2.1659 2.00000 130 -2.1135 2.00000 131 -2.0523 2.00000 132 -2.0252 2.00000 133 -1.9551 2.00000 134 -1.8442 2.00000 135 -1.7216 2.00000 136 -1.6566 2.00000 137 -1.5638 2.00000 138 -1.5376 2.00000 139 -1.4837 2.00000 140 -1.4650 2.00000 141 -1.4092 2.00000 142 -1.3379 2.00000 143 -1.1691 2.00000 144 -1.1112 2.00000 145 -1.0891 2.00000 146 -1.0409 2.00000 147 -0.9458 2.00000 148 -0.8945 2.00000 149 -0.7365 2.00000 150 -0.7246 2.00000 151 -0.5752 2.00000 152 -0.5422 2.00000 153 -0.4760 2.00000 154 -0.4341 2.00000 155 -0.3631 1.99998 156 -0.3505 1.99992 157 -0.3426 1.99981 158 -0.2662 1.88294 159 -0.2509 1.74363 160 -0.2339 1.48746 161 -0.2086 0.95107 162 -0.1839 0.44821 163 -0.1663 0.20829 164 -0.1482 0.07694 165 0.0220 0.00000 166 0.1297 0.00000 167 0.1473 0.00000 168 0.2303 0.00000 169 0.3241 0.00000 170 0.3680 0.00000 171 0.4376 0.00000 172 0.4806 0.00000 173 0.5103 0.00000 174 0.5348 0.00000 175 0.6708 0.00000 176 0.6926 0.00000 177 0.8008 0.00000 178 0.8702 0.00000 179 1.0575 0.00000 180 1.1286 0.00000 181 1.2794 0.00000 182 1.3754 0.00000 183 1.4497 0.00000 184 1.4839 0.00000 185 1.6005 0.00000 186 1.6375 0.00000 187 1.6691 0.00000 188 1.6975 0.00000 189 1.7357 0.00000 190 1.8168 0.00000 191 1.8735 0.00000 192 1.8985 0.00000 193 1.9707 0.00000 194 2.0521 0.00000 195 2.0760 0.00000 196 2.0892 0.00000 197 2.1076 0.00000 198 2.1344 0.00000 199 2.2209 0.00000 200 2.2907 0.00000 201 2.3232 0.00000 202 2.3787 0.00000 203 2.4432 0.00000 204 2.4583 0.00000 205 2.4877 0.00000 206 2.5199 0.00000 207 2.6250 0.00000 208 2.6618 0.00000 209 2.8445 0.00000 210 2.8862 0.00000 211 2.9236 0.00000 212 2.9537 0.00000 213 3.3236 0.00000 214 3.3917 0.00000 215 3.4292 0.00000 216 3.4474 0.00000 217 3.7050 0.00000 218 3.7366 0.00000 219 3.7824 0.00000 220 3.7931 0.00000 221 3.8638 0.00000 222 3.8689 0.00000 223 3.9033 0.00000 224 3.9143 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -26.2226 2.00000 2 -26.2225 2.00000 3 -26.2212 2.00000 4 -26.2211 2.00000 5 -23.6047 2.00000 6 -23.6045 2.00000 7 -23.6032 2.00000 8 -23.6029 2.00000 9 -22.3984 2.00000 10 -22.3981 2.00000 11 -22.3970 2.00000 12 -22.3967 2.00000 13 -21.8778 2.00000 14 -21.8776 2.00000 15 -21.8753 2.00000 16 -21.8751 2.00000 17 -20.2518 2.00000 18 -20.2518 2.00000 19 -19.7560 2.00000 20 -19.7560 2.00000 21 -19.2403 2.00000 22 -19.2403 2.00000 23 -18.5443 2.00000 24 -18.5443 2.00000 25 -17.4574 2.00000 26 -17.4574 2.00000 27 -17.0257 2.00000 28 -17.0257 2.00000 29 -16.6509 2.00000 30 -16.6507 2.00000 31 -16.4946 2.00000 32 -16.4944 2.00000 33 -16.2049 2.00000 34 -16.2049 2.00000 35 -16.0369 2.00000 36 -16.0369 2.00000 37 -15.7562 2.00000 38 -15.7561 2.00000 39 -15.5800 2.00000 40 -15.5800 2.00000 41 -15.1990 2.00000 42 -15.1941 2.00000 43 -15.1856 2.00000 44 -15.1807 2.00000 45 -11.6912 2.00000 46 -11.6873 2.00000 47 -11.6662 2.00000 48 -11.6625 2.00000 49 -11.4915 2.00000 50 -11.4886 2.00000 51 -11.4878 2.00000 52 -11.4853 2.00000 53 -10.8743 2.00000 54 -10.8728 2.00000 55 -10.8660 2.00000 56 -10.8646 2.00000 57 -9.6592 2.00000 58 -9.6584 2.00000 59 -9.6527 2.00000 60 -9.6520 2.00000 61 -9.1152 2.00000 62 -9.1138 2.00000 63 -9.0792 2.00000 64 -9.0781 2.00000 65 -8.5837 2.00000 66 -8.5766 2.00000 67 -8.5694 2.00000 68 -8.5624 2.00000 69 -7.9455 2.00000 70 -7.9448 2.00000 71 -7.9200 2.00000 72 -7.9195 2.00000 73 -7.7354 2.00000 74 -7.7259 2.00000 75 -7.6860 2.00000 76 -7.6766 2.00000 77 -7.1570 2.00000 78 -7.1392 2.00000 79 -7.1071 2.00000 80 -7.0854 2.00000 81 -6.7543 2.00000 82 -6.7536 2.00000 83 -6.7390 2.00000 84 -6.7352 2.00000 85 -6.5061 2.00000 86 -6.5044 2.00000 87 -5.6842 2.00000 88 -5.6790 2.00000 89 -5.6042 2.00000 90 -5.5389 2.00000 91 -5.5231 2.00000 92 -5.4551 2.00000 93 -5.3305 2.00000 94 -5.2706 2.00000 95 -5.2698 2.00000 96 -5.2677 2.00000 97 -5.2074 2.00000 98 -5.1473 2.00000 99 -5.1462 2.00000 100 -5.1223 2.00000 101 -4.9569 2.00000 102 -4.9326 2.00000 103 -4.4662 2.00000 104 -4.4636 2.00000 105 -4.3989 2.00000 106 -4.3775 2.00000 107 -4.3133 2.00000 108 -4.2785 2.00000 109 -4.0269 2.00000 110 -4.0204 2.00000 111 -3.8570 2.00000 112 -3.8527 2.00000 113 -3.5254 2.00000 114 -3.5252 2.00000 115 -3.3208 2.00000 116 -3.2925 2.00000 117 -3.2904 2.00000 118 -3.2852 2.00000 119 -3.1674 2.00000 120 -3.1351 2.00000 121 -3.0790 2.00000 122 -3.0656 2.00000 123 -2.5821 2.00000 124 -2.5116 2.00000 125 -2.5063 2.00000 126 -2.4564 2.00000 127 -2.3304 2.00000 128 -2.3088 2.00000 129 -2.1822 2.00000 130 -2.0266 2.00000 131 -2.0210 2.00000 132 -1.9998 2.00000 133 -1.8895 2.00000 134 -1.7360 2.00000 135 -1.6646 2.00000 136 -1.6399 2.00000 137 -1.5501 2.00000 138 -1.5497 2.00000 139 -1.5239 2.00000 140 -1.5193 2.00000 141 -1.4874 2.00000 142 -1.3774 2.00000 143 -1.3510 2.00000 144 -1.1040 2.00000 145 -1.0220 2.00000 146 -0.9645 2.00000 147 -0.9007 2.00000 148 -0.8739 2.00000 149 -0.7486 2.00000 150 -0.7092 2.00000 151 -0.6065 2.00000 152 -0.5847 2.00000 153 -0.4929 2.00000 154 -0.4799 2.00000 155 -0.3813 2.00000 156 -0.3738 2.00000 157 -0.2982 1.98665 158 -0.2852 1.96467 159 -0.2330 1.47052 160 -0.2165 1.13003 161 -0.1821 0.41793 162 -0.1810 0.40079 163 -0.1462 0.06783 164 -0.1246 0.01485 165 0.0378 0.00000 166 0.0788 0.00000 167 0.0918 0.00000 168 0.1696 0.00000 169 0.2874 0.00000 170 0.3844 0.00000 171 0.4618 0.00000 172 0.4707 0.00000 173 0.4909 0.00000 174 0.5972 0.00000 175 0.6490 0.00000 176 0.7116 0.00000 177 0.9282 0.00000 178 0.9889 0.00000 179 1.0675 0.00000 180 1.0821 0.00000 181 1.2831 0.00000 182 1.3079 0.00000 183 1.3311 0.00000 184 1.3603 0.00000 185 1.6096 0.00000 186 1.6453 0.00000 187 1.7312 0.00000 188 1.7638 0.00000 189 1.7806 0.00000 190 1.8069 0.00000 191 1.8395 0.00000 192 1.8808 0.00000 193 1.9609 0.00000 194 1.9977 0.00000 195 2.0569 0.00000 196 2.0625 0.00000 197 2.0700 0.00000 198 2.1648 0.00000 199 2.3175 0.00000 200 2.3587 0.00000 201 2.3827 0.00000 202 2.3858 0.00000 203 2.4474 0.00000 204 2.4850 0.00000 205 2.4911 0.00000 206 2.5275 0.00000 207 2.6011 0.00000 208 2.6947 0.00000 209 2.7470 0.00000 210 2.7480 0.00000 211 2.9955 0.00000 212 3.0022 0.00000 213 3.2662 0.00000 214 3.2847 0.00000 215 3.4231 0.00000 216 3.4363 0.00000 217 3.6419 0.00000 218 3.6816 0.00000 219 3.8035 0.00000 220 3.8203 0.00000 221 3.8555 0.00000 222 3.8703 0.00000 223 3.9240 0.00000 224 3.9337 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -26.2229 2.00000 2 -26.2228 2.00000 3 -26.2215 2.00000 4 -26.2214 2.00000 5 -23.6050 2.00000 6 -23.6041 2.00000 7 -23.6036 2.00000 8 -23.6027 2.00000 9 -22.3990 2.00000 10 -22.3989 2.00000 11 -22.3956 2.00000 12 -22.3953 2.00000 13 -21.8770 2.00000 14 -21.8768 2.00000 15 -21.8738 2.00000 16 -21.8737 2.00000 17 -20.2552 2.00000 18 -20.2523 2.00000 19 -19.7594 2.00000 20 -19.7594 2.00000 21 -19.2392 2.00000 22 -19.2349 2.00000 23 -18.5409 2.00000 24 -18.5409 2.00000 25 -17.4514 2.00000 26 -17.4514 2.00000 27 -17.0267 2.00000 28 -17.0262 2.00000 29 -16.6514 2.00000 30 -16.6513 2.00000 31 -16.4964 2.00000 32 -16.4942 2.00000 33 -16.2049 2.00000 34 -16.2049 2.00000 35 -16.0381 2.00000 36 -16.0353 2.00000 37 -15.7622 2.00000 38 -15.7552 2.00000 39 -15.5849 2.00000 40 -15.5848 2.00000 41 -15.1998 2.00000 42 -15.1941 2.00000 43 -15.1915 2.00000 44 -15.1850 2.00000 45 -11.6981 2.00000 46 -11.6856 2.00000 47 -11.6720 2.00000 48 -11.6603 2.00000 49 -11.4966 2.00000 50 -11.4933 2.00000 51 -11.4906 2.00000 52 -11.4879 2.00000 53 -10.8730 2.00000 54 -10.8691 2.00000 55 -10.8636 2.00000 56 -10.8567 2.00000 57 -9.6731 2.00000 58 -9.6521 2.00000 59 -9.6499 2.00000 60 -9.6377 2.00000 61 -9.1143 2.00000 62 -9.0816 2.00000 63 -9.0740 2.00000 64 -9.0636 2.00000 65 -8.5900 2.00000 66 -8.5854 2.00000 67 -8.5756 2.00000 68 -8.5711 2.00000 69 -7.9725 2.00000 70 -7.9719 2.00000 71 -7.9120 2.00000 72 -7.9115 2.00000 73 -7.7196 2.00000 74 -7.7108 2.00000 75 -7.7076 2.00000 76 -7.6747 2.00000 77 -7.1818 2.00000 78 -7.1323 2.00000 79 -7.1224 2.00000 80 -7.0935 2.00000 81 -6.7794 2.00000 82 -6.7525 2.00000 83 -6.7247 2.00000 84 -6.7230 2.00000 85 -6.5510 2.00000 86 -6.5466 2.00000 87 -5.7774 2.00000 88 -5.6823 2.00000 89 -5.5582 2.00000 90 -5.4957 2.00000 91 -5.4472 2.00000 92 -5.4042 2.00000 93 -5.2995 2.00000 94 -5.2841 2.00000 95 -5.2518 2.00000 96 -5.2403 2.00000 97 -5.1773 2.00000 98 -5.1491 2.00000 99 -5.1381 2.00000 100 -5.1214 2.00000 101 -4.9839 2.00000 102 -4.9777 2.00000 103 -4.5611 2.00000 104 -4.4768 2.00000 105 -4.3906 2.00000 106 -4.3527 2.00000 107 -4.2243 2.00000 108 -4.2150 2.00000 109 -4.0219 2.00000 110 -4.0185 2.00000 111 -3.8528 2.00000 112 -3.8488 2.00000 113 -3.5108 2.00000 114 -3.5019 2.00000 115 -3.3118 2.00000 116 -3.3096 2.00000 117 -3.2592 2.00000 118 -3.2109 2.00000 119 -3.1788 2.00000 120 -3.1361 2.00000 121 -3.1261 2.00000 122 -3.0850 2.00000 123 -2.5878 2.00000 124 -2.5596 2.00000 125 -2.4252 2.00000 126 -2.3778 2.00000 127 -2.3600 2.00000 128 -2.3225 2.00000 129 -2.1274 2.00000 130 -2.1098 2.00000 131 -2.0748 2.00000 132 -2.0250 2.00000 133 -1.9376 2.00000 134 -1.8856 2.00000 135 -1.7244 2.00000 136 -1.6872 2.00000 137 -1.6388 2.00000 138 -1.5155 2.00000 139 -1.4565 2.00000 140 -1.4214 2.00000 141 -1.3721 2.00000 142 -1.3331 2.00000 143 -1.2289 2.00000 144 -1.1865 2.00000 145 -1.0874 2.00000 146 -0.9857 2.00000 147 -0.9747 2.00000 148 -0.8598 2.00000 149 -0.7091 2.00000 150 -0.6755 2.00000 151 -0.6224 2.00000 152 -0.6124 2.00000 153 -0.4290 2.00000 154 -0.4170 2.00000 155 -0.3823 2.00000 156 -0.3455 1.99986 157 -0.3286 1.99914 158 -0.2566 1.80559 159 -0.2308 1.42875 160 -0.2252 1.31744 161 -0.1930 0.61601 162 -0.1621 0.16911 163 -0.1232 0.01332 164 -0.0811 0.00024 165 -0.0316 0.00000 166 0.0432 0.00000 167 0.1636 0.00000 168 0.2269 0.00000 169 0.3108 0.00000 170 0.3403 0.00000 171 0.4034 0.00000 172 0.4975 0.00000 173 0.5346 0.00000 174 0.5806 0.00000 175 0.6499 0.00000 176 0.7049 0.00000 177 0.8239 0.00000 178 0.9353 0.00000 179 1.0149 0.00000 180 1.0758 0.00000 181 1.2477 0.00000 182 1.3151 0.00000 183 1.4811 0.00000 184 1.5294 0.00000 185 1.5498 0.00000 186 1.5687 0.00000 187 1.6434 0.00000 188 1.6763 0.00000 189 1.6880 0.00000 190 1.7491 0.00000 191 1.8021 0.00000 192 1.8716 0.00000 193 1.9563 0.00000 194 2.0257 0.00000 195 2.0623 0.00000 196 2.1088 0.00000 197 2.1341 0.00000 198 2.1570 0.00000 199 2.2427 0.00000 200 2.2825 0.00000 201 2.3340 0.00000 202 2.4020 0.00000 203 2.4174 0.00000 204 2.4743 0.00000 205 2.5067 0.00000 206 2.5299 0.00000 207 2.6278 0.00000 208 2.6561 0.00000 209 2.8205 0.00000 210 2.8583 0.00000 211 2.9432 0.00000 212 2.9700 0.00000 213 3.3925 0.00000 214 3.4602 0.00000 215 3.4614 0.00000 216 3.4963 0.00000 217 3.7004 0.00000 218 3.7350 0.00000 219 3.7926 0.00000 220 3.8123 0.00000 221 3.8544 0.00000 222 3.8603 0.00000 223 3.9339 0.00000 224 3.9528 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.111 9.870 0.000 0.000 0.000 0.000 0.000 0.000 9.870 31.187 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7.735 -0.001 0.017 11.177 -0.001 0.027 0.000 0.000 -0.001 7.754 -0.010 -0.001 11.204 -0.016 0.000 0.000 0.017 -0.010 7.794 0.027 -0.016 11.265 0.000 0.000 11.177 -0.001 0.027 15.386 -0.001 0.040 0.000 0.000 -0.001 11.204 -0.016 -0.001 15.425 -0.024 0.000 0.000 0.027 -0.016 11.265 0.040 -0.024 15.513 0.010 0.027 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.004 -0.010 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.006 -0.016 0.000 0.000 0.000 0.000 0.000 0.000 0.015 0.039 -0.000 0.000 0.000 -0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.097 -0.223 0.000 0.000 0.000 0.000 0.000 0.000 0.130 -0.030 -0.033 -0.064 0.285 -0.223 0.018 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.002 0.001 0.003 -0.019 0.000 0.000 0.350 -0.007 0.056 -0.031 0.001 -0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.007 0.458 -0.025 0.001 -0.041 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.056 -0.025 0.583 -0.007 -0.001 -0.046 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.031 0.001 -0.007 0.003 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.041 -0.001 -0.000 0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.007 -0.001 -0.046 0.001 0.000 0.005 0.000 0.000 0.000 0.000 0.000 0.130 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.181 0.064 -0.024 0.060 -0.061 -0.030 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.064 0.186 -0.101 0.019 0.014 -0.033 0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.024 -0.101 0.216 0.050 -0.108 -0.064 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.060 0.019 0.050 0.199 -0.121 0.285 -0.019 0.000 0.000 0.000 0.000 0.000 0.000 -0.061 0.014 -0.108 -0.121 0.250 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2221942 Edisp (eV): -3.90068 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 360.14226 360.14226 360.14226 Ewald -3101.43269 -2790.32334 -2310.88643 0.00000 0.00000 954.50582 Hartree 2979.70046 3214.74005 3658.41734 -0.00004 -0.00001 747.26603 E(xc) -1428.71883 -1423.64123 -1426.18182 0.00013 0.00010 5.80814 Local -4254.35651 -4765.04135 -5717.82012 0.00266 0.00005 -1708.93961 n-local -585.49667 -593.78981 -594.01721 -0.14892 -0.05645 -23.31905 augment 174.39485 167.48489 173.08713 0.00002 0.00016 -4.15265 Kinetic 6026.38050 5931.89182 5993.94329 0.56924 -0.11666 -63.84753 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -4.43507 -4.53231 -4.74369 0.00000 -0.00000 -0.35484 ------------------------------------------------------------------------------------- Total 166.17830 96.93098 131.94073 0.00000 0.00000 -93.03370 in kB 242.83684 141.64552 192.80539 0.00000 0.00000 -135.95043 external pressure = 192.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1096.40 direct lattice vectors reciprocal lattice vectors 10.835320156 0.000000000 0.233235241 0.092021866 -0.126413760 0.012492194 5.417660078 3.955265641 0.116617620 0.000000000 0.252827519 0.000000000 -3.462847557 0.000000000 25.508545368 -0.000841394 0.000000000 0.039088328 length of vectors 10.837830113 6.708857330 25.742517360 0.156858272 0.252827519 0.039097382 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.839E-13 0.279E-12 0.434E-13 -.580E-14 0.243E-14 -.888E-15 0.549E-25 0.000E+00 0.000E+00 -.301E-13 -.286E-13 -.138E-13 0.303E-14 -.313E-12 -.271E-13 -.151E-13 0.677E-14 -.369E-13 0.452E-25 0.000E+00 0.517E-25 -.197E-13 -.179E-13 0.404E-12 0.643E-05 -.322E+02 0.536E-05 -.329E-11 0.375E+02 -.420E-11 -.348E-14 0.468E+02 0.173E-16 -.108E-05 -.522E-01 -.290E-05 -.643E-05 0.322E+02 -.536E-05 0.326E-11 -.375E+02 0.417E-11 0.389E-14 -.468E+02 -.347E-17 0.108E-05 0.522E-01 0.290E-05 -.148E+02 0.860E+01 -.374E+02 0.131E+02 -.909E+01 0.460E+02 0.839E+00 -.110E+01 -.487E+01 0.926E-02 0.179E-01 0.463E+00 0.148E+02 0.860E+01 0.374E+02 -.131E+02 -.909E+01 -.460E+02 -.839E+00 -.110E+01 0.487E+01 -.926E-02 0.179E-01 -.463E+00 0.148E+02 -.860E+01 0.374E+02 -.131E+02 0.909E+01 -.460E+02 -.839E+00 0.110E+01 0.487E+01 -.926E-02 -.179E-01 -.463E+00 -.148E+02 -.860E+01 -.374E+02 0.131E+02 0.909E+01 0.460E+02 0.839E+00 0.110E+01 -.487E+01 0.926E-02 -.179E-01 0.463E+00 0.112E+03 -.148E+03 -.580E+02 -.122E+03 0.163E+03 0.559E+02 0.614E+01 -.118E+02 0.325E+01 0.931E-01 -.126E+00 0.519E+00 -.112E+03 -.148E+03 0.580E+02 0.122E+03 0.163E+03 -.559E+02 -.614E+01 -.118E+02 -.325E+01 -.931E-01 -.126E+00 -.519E+00 -.112E+03 0.148E+03 0.580E+02 0.122E+03 -.163E+03 -.559E+02 -.614E+01 0.118E+02 -.325E+01 -.931E-01 0.126E+00 -.519E+00 0.112E+03 0.148E+03 -.580E+02 -.122E+03 -.163E+03 0.559E+02 0.614E+01 0.118E+02 0.325E+01 0.931E-01 0.126E+00 0.519E+00 -.153E+03 -.113E+02 -.120E+03 0.161E+03 0.584E+01 0.129E+03 -.451E+01 0.563E+01 -.625E+01 -.442E-01 0.145E+00 0.340E+00 0.153E+03 -.113E+02 0.120E+03 -.161E+03 0.584E+01 -.129E+03 0.451E+01 0.563E+01 0.625E+01 0.442E-01 0.145E+00 -.340E+00 0.153E+03 0.113E+02 0.120E+03 -.161E+03 -.584E+01 -.129E+03 0.451E+01 -.563E+01 0.625E+01 0.442E-01 -.145E+00 -.340E+00 -.153E+03 0.113E+02 -.120E+03 0.161E+03 -.584E+01 0.129E+03 -.451E+01 -.563E+01 -.625E+01 -.442E-01 -.145E+00 0.340E+00 -.109E+03 -.452E+02 0.182E+03 0.110E+03 0.472E+02 -.210E+03 0.129E+01 -.638E+00 0.239E+02 -.679E-01 0.161E-01 0.447E+00 0.109E+03 -.452E+02 -.182E+03 -.110E+03 0.472E+02 0.210E+03 -.129E+01 -.638E+00 -.239E+02 0.679E-01 0.161E-01 -.447E+00 0.109E+03 0.452E+02 -.182E+03 -.110E+03 -.472E+02 0.210E+03 -.129E+01 0.638E+00 -.239E+02 0.679E-01 -.161E-01 -.447E+00 -.109E+03 0.452E+02 0.182E+03 0.110E+03 -.472E+02 -.210E+03 0.129E+01 0.638E+00 0.239E+02 -.679E-01 -.161E-01 0.447E+00 0.100E+03 0.181E+03 -.136E+02 -.110E+03 -.196E+03 0.155E+02 0.940E+01 0.119E+02 -.477E+01 -.139E-01 0.138E+00 0.534E+00 -.100E+03 0.181E+03 0.136E+02 0.110E+03 -.196E+03 -.155E+02 -.940E+01 0.119E+02 0.477E+01 0.139E-01 0.138E+00 -.534E+00 -.100E+03 -.181E+03 0.136E+02 0.110E+03 0.196E+03 -.155E+02 -.940E+01 -.119E+02 0.477E+01 0.139E-01 -.138E+00 -.534E+00 0.100E+03 -.181E+03 -.136E+02 -.110E+03 0.196E+03 0.155E+02 0.940E+01 -.119E+02 -.477E+01 -.139E-01 -.138E+00 0.534E+00 -.771E+02 -.247E+03 -.100E+03 0.821E+02 0.265E+03 0.107E+03 0.181E+01 -.105E+02 -.217E+01 0.244E-01 0.228E+00 0.243E+00 0.771E+02 -.247E+03 0.100E+03 -.821E+02 0.265E+03 -.107E+03 -.181E+01 -.105E+02 0.217E+01 -.244E-01 0.228E+00 -.243E+00 0.771E+02 0.247E+03 0.100E+03 -.821E+02 -.265E+03 -.107E+03 -.181E+01 0.105E+02 0.217E+01 -.244E-01 -.228E+00 -.243E+00 -.771E+02 0.247E+03 -.100E+03 0.821E+02 -.265E+03 0.107E+03 0.181E+01 0.105E+02 -.217E+01 0.244E-01 -.228E+00 0.243E+00 -.285E+01 0.129E+03 -.209E+03 0.209E+01 -.130E+03 0.219E+03 0.297E+01 -.565E+01 0.552E+00 0.329E-01 -.250E+00 0.558E+00 0.285E+01 0.129E+03 0.209E+03 -.209E+01 -.130E+03 -.219E+03 -.297E+01 -.565E+01 -.552E+00 -.329E-01 -.250E+00 -.558E+00 0.285E+01 -.129E+03 0.209E+03 -.209E+01 0.130E+03 -.219E+03 -.297E+01 0.565E+01 -.552E+00 -.329E-01 0.250E+00 -.558E+00 -.285E+01 -.129E+03 -.209E+03 0.209E+01 0.130E+03 0.219E+03 0.297E+01 0.565E+01 0.552E+00 0.329E-01 0.250E+00 0.558E+00 0.243E+03 -.877E+02 -.115E+03 -.264E+03 0.929E+02 0.128E+03 0.425E+01 -.467E+01 -.894E+01 -.317E+00 0.233E+00 0.257E+00 -.243E+03 -.877E+02 0.115E+03 0.264E+03 0.929E+02 -.128E+03 -.425E+01 -.467E+01 0.894E+01 0.317E+00 0.233E+00 -.257E+00 -.243E+03 0.877E+02 0.115E+03 0.264E+03 -.929E+02 -.128E+03 -.425E+01 0.467E+01 0.894E+01 0.317E+00 -.233E+00 -.257E+00 0.243E+03 0.877E+02 -.115E+03 -.264E+03 -.929E+02 0.128E+03 0.425E+01 0.467E+01 -.894E+01 -.317E+00 -.233E+00 0.257E+00 0.158E+03 -.165E+03 -.584E+02 -.152E+03 0.168E+03 0.608E+02 -.147E+02 0.512E+01 -.408E+00 0.483E-01 -.431E-01 0.142E+00 -.158E+03 -.165E+03 0.584E+02 0.152E+03 0.168E+03 -.608E+02 0.147E+02 0.512E+01 0.408E+00 -.483E-01 -.431E-01 -.142E+00 -.158E+03 0.165E+03 0.584E+02 0.152E+03 -.168E+03 -.608E+02 0.147E+02 -.512E+01 0.408E+00 -.483E-01 0.431E-01 -.142E+00 0.158E+03 0.165E+03 -.584E+02 -.152E+03 -.168E+03 0.608E+02 -.147E+02 -.512E+01 -.408E+00 0.483E-01 0.431E-01 0.142E+00 0.163E+03 0.180E+03 -.154E+03 -.191E+03 -.209E+03 0.184E+03 0.145E+01 -.237E+01 -.339E+00 0.178E+00 -.169E+00 -.508E+00 -.163E+03 0.180E+03 0.154E+03 0.191E+03 -.209E+03 -.184E+03 -.145E+01 -.237E+01 0.339E+00 -.178E+00 -.169E+00 0.508E+00 -.163E+03 -.180E+03 0.154E+03 0.191E+03 0.209E+03 -.184E+03 -.145E+01 0.237E+01 0.339E+00 -.178E+00 0.169E+00 0.508E+00 0.163E+03 -.180E+03 -.154E+03 -.191E+03 0.209E+03 0.184E+03 0.145E+01 0.237E+01 -.339E+00 0.178E+00 0.169E+00 -.508E+00 0.167E+03 0.376E+02 0.199E+03 -.173E+03 -.412E+02 -.204E+03 -.867E+00 0.380E+01 -.532E+01 0.246E+00 -.956E-01 0.518E+00 -.167E+03 0.376E+02 -.199E+03 0.173E+03 -.412E+02 0.204E+03 0.867E+00 0.380E+01 0.532E+01 -.245E+00 -.956E-01 -.518E+00 -.167E+03 -.376E+02 -.199E+03 0.173E+03 0.412E+02 0.204E+03 0.867E+00 -.380E+01 0.532E+01 -.246E+00 0.956E-01 -.518E+00 0.167E+03 -.376E+02 0.199E+03 -.173E+03 0.412E+02 -.204E+03 -.867E+00 -.380E+01 -.532E+01 0.245E+00 0.956E-01 0.518E+00 0.933E+01 -.310E+02 -.598E+00 -.103E+02 0.308E+02 -.112E+01 0.131E+00 -.156E+00 0.147E+00 0.256E-01 0.720E-02 0.113E+00 -.933E+01 -.310E+02 0.598E+00 0.103E+02 0.308E+02 0.112E+01 -.131E+00 -.156E+00 -.147E+00 -.256E-01 0.720E-02 -.113E+00 -.933E+01 0.310E+02 0.598E+00 0.103E+02 -.308E+02 0.112E+01 -.131E+00 0.156E+00 -.147E+00 -.256E-01 -.720E-02 -.113E+00 0.933E+01 0.310E+02 -.598E+00 -.103E+02 -.308E+02 -.112E+01 0.131E+00 0.156E+00 0.147E+00 0.256E-01 -.720E-02 0.113E+00 -.490E+02 0.168E+02 0.101E+02 0.507E+02 -.181E+02 -.111E+02 -.141E+01 0.102E+01 0.194E+00 -.161E-01 0.332E-01 0.668E-01 0.490E+02 0.168E+02 -.101E+02 -.507E+02 -.181E+02 0.111E+02 0.141E+01 0.102E+01 -.194E+00 0.161E-01 0.332E-01 -.668E-01 0.490E+02 -.168E+02 -.101E+02 -.507E+02 0.181E+02 0.111E+02 0.141E+01 -.102E+01 -.194E+00 0.161E-01 -.332E-01 -.668E-01 -.490E+02 -.168E+02 0.101E+02 0.507E+02 0.181E+02 -.111E+02 -.141E+01 -.102E+01 0.194E+00 -.161E-01 -.332E-01 0.668E-01 -.291E+02 -.362E+02 0.382E+01 0.300E+02 0.384E+02 -.447E+01 -.879E+00 -.181E+01 0.731E-01 -.468E-02 -.341E-01 0.762E-01 0.291E+02 -.362E+02 -.382E+01 -.300E+02 0.384E+02 0.447E+01 0.879E+00 -.181E+01 -.731E-01 0.468E-02 -.342E-01 -.762E-01 0.291E+02 0.362E+02 -.382E+01 -.300E+02 -.384E+02 0.447E+01 0.879E+00 0.181E+01 -.731E-01 0.468E-02 0.341E-01 -.762E-01 -.291E+02 0.362E+02 0.382E+01 0.300E+02 -.384E+02 -.447E+01 -.879E+00 0.181E+01 0.731E-01 -.468E-02 0.342E-01 0.762E-01 0.182E+02 0.200E+02 -.631E+01 -.199E+02 -.190E+02 0.489E+01 0.561E-01 0.140E+00 -.212E+00 0.214E-01 -.209E-01 0.108E+00 -.182E+02 0.200E+02 0.631E+01 0.199E+02 -.190E+02 -.489E+01 -.561E-01 0.140E+00 0.212E+00 -.214E-01 -.209E-01 -.108E+00 -.182E+02 -.200E+02 0.631E+01 0.199E+02 0.190E+02 -.489E+01 -.561E-01 -.140E+00 0.212E+00 -.214E-01 0.209E-01 -.108E+00 0.182E+02 -.200E+02 -.631E+01 -.199E+02 0.190E+02 0.489E+01 0.561E-01 -.140E+00 -.212E+00 0.214E-01 0.209E-01 0.108E+00 0.118E+02 0.186E+02 0.238E+02 -.116E+02 -.195E+02 -.238E+02 -.684E-01 0.320E+00 0.785E+00 -.211E-01 0.181E-01 0.706E-01 -.118E+02 0.186E+02 -.238E+02 0.116E+02 -.195E+02 0.238E+02 0.684E-01 0.320E+00 -.785E+00 0.211E-01 0.181E-01 -.705E-01 -.118E+02 -.186E+02 -.238E+02 0.116E+02 0.195E+02 0.238E+02 0.684E-01 -.320E+00 -.785E+00 0.211E-01 -.181E-01 -.706E-01 0.118E+02 -.186E+02 0.238E+02 -.116E+02 0.195E+02 -.238E+02 -.684E-01 -.320E+00 0.785E+00 -.211E-01 -.181E-01 0.705E-01 0.642E+01 -.892E+00 -.307E+02 -.512E+01 0.892E+00 0.320E+02 -.160E+00 0.801E-01 -.319E+00 -.287E-01 0.106E-01 -.263E-01 -.642E+01 -.892E+00 0.307E+02 0.512E+01 0.892E+00 -.320E+02 0.160E+00 0.801E-01 0.319E+00 0.287E-01 0.106E-01 0.263E-01 -.642E+01 0.892E+00 0.307E+02 0.512E+01 -.892E+00 -.320E+02 0.160E+00 -.801E-01 0.319E+00 0.287E-01 -.106E-01 0.263E-01 0.642E+01 0.892E+00 -.307E+02 -.512E+01 -.892E+00 0.320E+02 -.160E+00 -.801E-01 -.319E+00 -.287E-01 -.106E-01 -.263E-01 -.218E+02 0.175E+01 0.282E+02 0.223E+02 -.144E+01 -.283E+02 -.113E+01 0.362E+00 0.127E+01 0.151E-01 -.195E-01 -.730E-01 0.218E+02 0.175E+01 -.282E+02 -.223E+02 -.144E+01 0.283E+02 0.113E+01 0.362E+00 -.127E+01 -.151E-01 -.195E-01 0.730E-01 0.218E+02 -.175E+01 -.282E+02 -.223E+02 0.144E+01 0.283E+02 0.113E+01 -.362E+00 -.127E+01 -.151E-01 0.195E-01 0.730E-01 -.218E+02 -.175E+01 0.282E+02 0.223E+02 0.144E+01 -.283E+02 -.113E+01 -.362E+00 0.127E+01 0.151E-01 0.195E-01 -.730E-01 0.220E+02 0.355E+01 0.422E+01 -.219E+02 -.427E+01 -.505E+01 0.249E+00 0.578E+00 0.300E+00 0.546E-02 -.107E-01 -.603E-01 -.220E+02 0.355E+01 -.422E+01 0.219E+02 -.427E+01 0.505E+01 -.249E+00 0.578E+00 -.300E+00 -.546E-02 -.107E-01 0.603E-01 -.220E+02 -.355E+01 -.422E+01 0.219E+02 0.427E+01 0.505E+01 -.249E+00 -.578E+00 -.300E+00 -.546E-02 0.107E-01 0.603E-01 0.220E+02 -.355E+01 0.422E+01 -.219E+02 0.427E+01 -.505E+01 0.249E+00 -.578E+00 0.300E+00 0.546E-02 0.107E-01 -.603E-01 0.303E+02 -.241E+02 0.200E+02 -.301E+02 0.250E+02 -.201E+02 0.846E+00 -.141E+01 0.857E+00 0.134E-01 0.254E-01 -.536E-01 -.303E+02 -.241E+02 -.200E+02 0.301E+02 0.250E+02 0.201E+02 -.846E+00 -.141E+01 -.857E+00 -.134E-01 0.254E-01 0.536E-01 -.303E+02 0.241E+02 -.200E+02 0.301E+02 -.250E+02 0.201E+02 -.846E+00 0.141E+01 -.857E+00 -.134E-01 -.254E-01 0.536E-01 0.303E+02 0.241E+02 0.200E+02 -.301E+02 -.250E+02 -.201E+02 0.846E+00 0.141E+01 0.857E+00 0.134E-01 -.254E-01 -.536E-01 -.401E+02 -.197E+02 -.715E+01 0.378E+02 0.185E+02 0.646E+01 -.147E+01 -.711E+00 -.462E+00 -.144E-01 -.339E-02 -.175E-01 0.401E+02 -.197E+02 0.715E+01 -.378E+02 0.185E+02 -.646E+01 0.147E+01 -.711E+00 0.462E+00 0.144E-01 -.339E-02 0.175E-01 0.401E+02 0.197E+02 0.715E+01 -.378E+02 -.185E+02 -.646E+01 0.147E+01 0.711E+00 0.462E+00 0.144E-01 0.339E-02 0.175E-01 -.401E+02 0.197E+02 -.715E+01 0.378E+02 -.185E+02 0.646E+01 -.147E+01 0.711E+00 -.462E+00 -.144E-01 0.339E-02 -.175E-01 0.102E+01 -.268E+02 0.472E+01 -.824E+00 0.279E+02 -.366E+01 -.237E+00 -.487E+00 -.307E-01 0.582E-02 -.238E-01 0.713E-01 -.102E+01 -.268E+02 -.472E+01 0.824E+00 0.279E+02 0.366E+01 0.237E+00 -.487E+00 0.307E-01 -.582E-02 -.238E-01 -.713E-01 -.102E+01 0.268E+02 -.472E+01 0.824E+00 -.279E+02 0.366E+01 0.237E+00 0.487E+00 0.307E-01 -.582E-02 0.238E-01 -.713E-01 0.102E+01 0.268E+02 0.472E+01 -.824E+00 -.279E+02 -.366E+01 -.237E+00 0.487E+00 -.307E-01 0.582E-02 0.238E-01 0.713E-01 0.110E+02 0.192E+02 0.110E+02 -.104E+02 -.203E+02 -.934E+01 -.107E-01 0.188E+00 0.173E+00 -.106E-01 0.251E-01 0.595E-01 -.110E+02 0.192E+02 -.110E+02 0.104E+02 -.203E+02 0.934E+01 0.107E-01 0.188E+00 -.173E+00 0.106E-01 0.251E-01 -.595E-01 -.110E+02 -.192E+02 -.110E+02 0.104E+02 0.203E+02 0.934E+01 0.107E-01 -.188E+00 -.173E+00 0.106E-01 -.251E-01 -.595E-01 0.110E+02 -.192E+02 0.110E+02 -.104E+02 0.203E+02 -.934E+01 -.107E-01 -.188E+00 0.173E+00 -.106E-01 -.251E-01 0.595E-01 ----------------------------------------------------------------------------------------------- 0.581E-10 0.616E-10 -.479E-10 -.206E-12 -.206E-12 -.249E-13 0.951E-15 -.555E-15 0.132E-13 -.161E-11 -.145E-11 0.977E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.73142 0.00000 12.75427 0.000000 0.000000 0.000000 4.55195 3.48156 6.49375 -0.000000 52.180405 0.000000 8.23818 0.47371 19.36464 0.000000 -52.180405 -0.000000 8.99496 3.54262 3.32611 -0.903423 -1.597801 4.254822 10.94426 3.54262 9.89464 0.903423 -1.597801 -4.254822 3.79518 0.41265 22.53229 0.903423 1.597801 -4.254822 1.84587 0.41265 15.96376 -0.903423 1.597801 4.254822 2.47717 0.77011 3.54591 -3.404200 3.175666 1.619133 6.62673 0.77011 9.44160 3.404200 3.175666 -1.619133 10.31296 3.18516 22.31249 3.404200 -3.175666 -1.619133 6.16341 3.18516 16.41680 -3.404200 -3.175666 1.619133 10.17091 3.48723 4.51314 3.267068 0.296697 3.128263 9.76830 3.48723 8.70760 -3.267068 0.296697 -3.128263 2.61922 0.46803 21.34525 -3.267068 -0.296697 -3.128263 3.02183 0.46803 17.15080 3.267068 -0.296697 3.128263 9.64255 3.87119 1.92565 2.769673 1.444908 -3.862155 10.29667 3.87119 11.29509 -2.769673 1.444908 3.862155 3.14758 0.08407 23.93275 -2.769673 -1.444908 3.862155 2.49346 0.08407 14.56330 2.769673 -1.444908 -3.862155 8.22581 2.04858 3.22505 -0.362581 -2.467624 -2.324333 11.71341 2.04858 9.99569 0.362581 -2.467624 2.324333 4.56433 1.90668 22.63334 0.362581 2.467624 2.324333 1.07672 1.90668 15.86271 -0.362581 2.467624 -2.324333 11.77128 1.14859 0.86023 6.803751 7.847276 5.013095 8.16793 1.14859 12.36051 -6.803751 7.847276 -5.013095 1.01885 2.80667 24.99817 -6.803751 -7.847276 -5.013095 4.62220 2.80667 13.49789 6.803751 -7.847276 5.013095 5.55187 3.31433 1.58726 2.254591 -7.213888 11.410894 3.55203 3.31433 11.40025 -2.254591 -7.213888 -11.410894 7.23826 0.64094 24.27114 -2.254591 7.213888 -11.410894 9.23811 0.64094 14.45815 2.254591 7.213888 11.410894 9.39177 0.08546 0.66787 -17.353541 0.707372 4.035260 -0.28788 0.08546 12.31964 17.353541 0.707372 -4.035260 -2.01930 -0.08546 25.07391 17.353541 -0.707372 -4.035260 7.66035 -0.08546 13.42214 -17.353541 -0.707372 4.035260 8.95956 0.99772 6.69552 -8.652567 8.179262 2.060850 10.97966 0.99772 6.52523 8.652567 8.179262 -2.060850 3.83058 2.95754 19.16288 8.652567 -8.179262 -2.060850 1.81047 2.95754 19.33317 -8.652567 -8.179262 2.060850 3.89177 2.69909 7.22977 -25.994966 -32.079567 28.644780 5.21213 2.69909 5.75774 25.994966 -32.079567 -28.644780 8.89836 1.25617 18.62863 25.994966 32.079567 -28.644780 7.57800 1.25617 20.10066 -25.994966 32.079567 28.644780 14.29127 3.61831 5.47072 -5.825363 0.072947 -9.990787 5.64795 3.61831 7.75002 5.825363 0.072947 9.990787 -1.50114 0.33696 20.38768 5.825363 -0.072947 9.990787 7.14219 0.33696 18.10838 -5.825363 -0.072947 -9.990787 1.62435 1.39265 2.36343 -0.775697 -0.319748 -1.450728 7.47955 1.39265 10.62407 0.775697 -0.319748 1.450728 0.33046 2.56262 23.26173 0.775697 0.319748 1.450728 5.31058 2.56262 15.23432 -0.775697 0.319748 -1.450728 10.69110 3.09292 1.84085 0.216154 -0.287572 -0.747315 9.24812 3.09292 11.37989 -0.216154 -0.287572 0.747315 2.09903 0.86234 24.01755 -0.216154 0.287572 0.747315 3.54202 0.86234 14.47851 0.216154 0.287572 -0.747315 4.79959 1.07563 1.83821 -0.083488 0.317190 -0.514114 4.30431 1.07563 11.14929 0.083488 0.317190 0.514114 7.99055 2.87964 24.02018 0.083488 -0.317190 0.514114 8.48582 2.87964 14.70911 -0.083488 -0.317190 -0.514114 6.73381 2.41505 2.63016 -1.665780 1.082297 -1.536472 2.37008 2.41505 10.35735 1.665780 1.082297 1.536472 6.05632 1.54021 23.22824 1.665780 -1.082297 1.536472 10.42005 1.54021 15.50105 -1.665780 -1.082297 -1.536472 8.38954 1.44040 1.86291 0.051195 -0.537816 0.779042 0.71436 1.44040 11.12460 -0.051195 -0.537816 -0.779042 4.40059 2.51486 23.99549 -0.051195 0.537816 -0.779042 12.07578 2.51486 14.73380 0.051195 0.537816 0.779042 7.50737 0.11786 -0.25077 1.111648 0.089002 0.932329 1.59653 0.11786 13.23828 -1.111648 0.089002 -0.932329 8.74561 3.83741 0.60062 -1.111648 -0.089002 -0.932329 11.19360 3.83741 12.62012 1.111648 -0.089002 0.932329 7.49705 0.52304 8.42237 -0.634156 0.661070 1.103001 1.60685 0.52304 4.56514 0.634156 0.661070 -1.103001 5.29308 3.43222 17.43603 0.634156 -0.661070 -1.103001 11.18328 3.43222 21.29326 -0.634156 -0.661070 1.103001 9.22128 2.35242 7.96544 0.311625 -0.161556 -0.602441 10.71794 2.35242 5.25531 -0.311625 -0.161556 0.602441 3.56885 1.60284 17.89296 -0.311625 0.161556 0.602441 2.07219 1.60284 20.60309 0.311625 0.161556 -0.602441 3.74815 0.56444 8.00493 1.073199 -0.556766 0.700474 5.35574 0.56444 4.98258 -1.073199 -0.556766 -0.700474 9.04198 3.39083 17.85347 -1.073199 0.556766 -0.700474 7.43439 3.39083 20.87582 1.073199 0.556766 0.700474 1.42873 1.56829 6.65735 -3.809652 -1.921061 -1.182139 7.67517 1.56829 6.33015 3.809652 -1.921061 1.182139 0.52608 2.38697 18.96781 3.809652 1.921061 1.182139 5.11496 2.38697 19.52824 -3.809652 1.921061 -1.182139 2.97603 2.16818 3.92329 -0.037651 0.644815 1.101671 6.12787 2.16818 9.06422 0.037651 0.644815 -1.101671 -1.02122 1.78709 21.70187 0.037651 -0.644815 -1.101671 6.66227 1.78709 16.79418 -0.037651 -0.644815 1.101671 8.47849 0.68582 3.97382 0.501968 -0.839963 1.907211 0.62540 0.68582 9.01369 -0.501968 -0.839963 -1.907211 4.31164 3.26945 21.88458 -0.501968 0.839963 -1.907211 12.16473 3.26945 16.84471 0.501968 0.839963 1.907211 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -251.4603477575 eV energy without entropy= -251.3490340637 energy(sigma->0) = -251.40469091 d Force = 0.1344355E+03[ 0.105E+03, 0.164E+03] d Energy = 0.1101174E+03 0.243E+02 d Force = 0.2174279E+04[ 0.175E+04, 0.260E+04] d Ewald = 0.2395634E+04-0.221E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5370215E+02 (-0.3254961E+03) number of electron 320.0000015 magnetization augmentation part 18.6538059 magnetization free energy = -0.301262589324E+03 energy without entropy= -0.301233602947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2540552E+02 (-0.2187398E+02) number of electron 320.0000025 magnetization augmentation part 23.4328116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4593 0.4593 free energy = -0.326668107366E+03 energy without entropy= -0.326645912809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2173325E+02 (-0.1904489E+01) number of electron 320.0000001 magnetization augmentation part 20.6600677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6534 0.6534 0.6534 free energy = -0.304934858062E+03 energy without entropy= -0.304909859471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1256871E+02 (-0.4131032E+01) number of electron 320.0000039 magnetization augmentation part 20.6901354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5253 0.8182 0.4403 0.3174 free energy = -0.317503567718E+03 energy without entropy= -0.317498804093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1413481E+02 (-0.5818273E+00) number of electron 320.0000016 magnetization augmentation part 21.2113865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5846 1.2090 0.6004 0.2644 0.2644 free energy = -0.303368758990E+03 energy without entropy= -0.303347048849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4095874E+00 (-0.2396751E+00) number of electron 320.0000026 magnetization augmentation part 20.4695962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5824 1.3286 0.5361 0.4271 0.4271 0.1931 free energy = -0.303778346364E+03 energy without entropy= -0.303728058571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1103776E+01 (-0.1143663E+00) number of electron 320.0000021 magnetization augmentation part 20.5517720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5586 1.3580 0.5438 0.5438 0.4498 0.2562 0.1999 free energy = -0.302674570241E+03 energy without entropy= -0.302607382027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1326850E+00 (-0.7524838E-01) number of electron 320.0000012 magnetization augmentation part 20.7009503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6190 1.7720 0.6641 0.6641 0.4144 0.4144 0.2021 0.2021 free energy = -0.302541885196E+03 energy without entropy= -0.302479314279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1315673E-02 (-0.5234642E-01) number of electron 320.0000019 magnetization augmentation part 20.5735254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 1.9866 1.0675 0.9160 0.4209 0.4209 0.4312 0.1929 0.1929 free energy = -0.302543200869E+03 energy without entropy= -0.302468111966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.4518915E-01 (-0.7974526E-01) number of electron 320.0000008 magnetization augmentation part 20.6844674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 2.0755 1.2341 0.7051 0.7051 0.4940 0.3685 0.3685 0.1892 0.1892 free energy = -0.302588390016E+03 energy without entropy= -0.302536226166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1342890E+00 (-0.3410177E-01) number of electron 320.0000017 magnetization augmentation part 20.5979146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6951 2.1862 1.3308 0.7105 0.7105 0.5215 0.3765 0.3765 0.3601 0.1891 0.1891 free energy = -0.302454101046E+03 energy without entropy= -0.302374731667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1948388E-02 (-0.1094177E-02) number of electron 320.0000017 magnetization augmentation part 20.5913018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7009 2.3128 1.3242 0.7706 0.7706 0.4924 0.4924 0.4494 0.3595 0.3595 0.1892 0.1892 free energy = -0.302456049434E+03 energy without entropy= -0.302374592286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2018522E-02 (-0.3494467E-03) number of electron 320.0000017 magnetization augmentation part 20.5576625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7763 2.2427 1.9876 0.9024 0.9024 0.6679 0.6679 0.4719 0.3733 0.3733 0.3483 0.1891 0.1891 free energy = -0.302458067957E+03 energy without entropy= -0.302375430359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.4662725E-02 (-0.4654405E-02) number of electron 320.0000015 magnetization augmentation part 20.5828998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7741 2.2530 2.2530 0.8728 0.8728 0.6136 0.6136 0.6645 0.4459 0.3788 0.3788 0.1891 0.1891 0.3377 free energy = -0.302453405231E+03 energy without entropy= -0.302369920424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2178377E-02 (-0.3636140E-03) number of electron 320.0000015 magnetization augmentation part 20.5695766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8247 2.7083 2.0164 0.9813 0.9813 0.8775 0.7819 0.6370 0.6370 0.4484 0.3784 0.3784 0.1891 0.1891 0.3418 free energy = -0.302451226855E+03 energy without entropy= -0.302366043583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2355514E-03 (-0.3209700E-03) number of electron 320.0000015 magnetization augmentation part 20.5695766 magnetization free energy = -0.302451462406E+03 energy without entropy= -0.302365707343E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -36.5909 2 -36.5909 3 -36.9056 4 -36.9056 5 -98.6499 6 -98.6499 7 -98.6499 8 -98.6499 9 -79.2790 10 -79.2790 11 -79.2790 12 -79.2790 13 -78.6354 14 -78.6354 15 -78.6354 16 -78.6354 17 -80.2068 18 -80.2068 19 -80.2068 20 -80.2068 21 -78.5940 22 -78.5940 23 -78.5940 24 -78.5940 25 -75.2665 26 -75.2665 27 -75.2665 28 -75.2665 29 -74.7741 30 -74.7740 31 -74.7741 32 -74.7740 33 -75.4052 34 -75.4052 35 -75.4052 36 -75.4052 37 -76.2781 38 -76.2781 39 -76.2781 40 -76.2781 41 -74.6774 42 -74.6775 43 -74.6774 44 -74.6775 45 -75.4458 46 -75.4458 47 -75.4458 48 -75.4458 49 -37.9082 50 -37.9082 51 -37.9082 52 -37.9082 53 -38.8479 54 -38.8479 55 -38.8479 56 -38.8479 57 -38.9343 58 -38.9343 59 -38.9343 60 -38.9343 61 -37.6273 62 -37.6273 63 -37.6273 64 -37.6273 65 -37.9352 66 -37.9352 67 -37.9352 68 -37.9352 69 -38.2591 70 -38.2591 71 -38.2591 72 -38.2591 73 -39.1178 74 -39.1178 75 -39.1178 76 -39.1178 77 -38.2352 78 -38.2353 79 -38.2352 80 -38.2353 81 -38.5309 82 -38.5309 83 -38.5309 84 -38.5309 85 -37.8843 86 -37.8843 87 -37.8843 88 -37.8843 89 -38.1954 90 -38.1954 91 -38.1954 92 -38.1954 93 -37.7546 94 -37.7546 95 -37.7546 96 -37.7546 E-fermi : -0.2292 XC(G=0): -7.9152 alpha+bet : -5.5788 Fermi energy: -0.2292437321 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.0608 2.00000 2 -26.0606 2.00000 3 -26.0598 2.00000 4 -26.0596 2.00000 5 -23.2523 2.00000 6 -23.2517 2.00000 7 -23.2505 2.00000 8 -23.2500 2.00000 9 -22.3204 2.00000 10 -22.3204 2.00000 11 -22.3191 2.00000 12 -22.3190 2.00000 13 -21.9112 2.00000 14 -21.9110 2.00000 15 -21.9096 2.00000 16 -21.9094 2.00000 17 -19.0879 2.00000 18 -19.0879 2.00000 19 -18.7518 2.00000 20 -18.7517 2.00000 21 -17.9922 2.00000 22 -17.9922 2.00000 23 -17.8649 2.00000 24 -17.8649 2.00000 25 -17.3583 2.00000 26 -17.3583 2.00000 27 -16.8943 2.00000 28 -16.8934 2.00000 29 -16.7967 2.00000 30 -16.7958 2.00000 31 -16.3876 2.00000 32 -16.3876 2.00000 33 -16.3035 2.00000 34 -16.3034 2.00000 35 -16.1275 2.00000 36 -16.1275 2.00000 37 -16.0360 2.00000 38 -16.0358 2.00000 39 -15.9618 2.00000 40 -15.9617 2.00000 41 -14.4384 2.00000 42 -14.4249 2.00000 43 -14.4218 2.00000 44 -14.4082 2.00000 45 -11.0905 2.00000 46 -11.0835 2.00000 47 -11.0537 2.00000 48 -11.0464 2.00000 49 -10.9643 2.00000 50 -10.9629 2.00000 51 -10.9565 2.00000 52 -10.9555 2.00000 53 -10.5148 2.00000 54 -10.5133 2.00000 55 -10.5127 2.00000 56 -10.5112 2.00000 57 -8.6416 2.00000 58 -8.6408 2.00000 59 -8.6395 2.00000 60 -8.6387 2.00000 61 -8.2750 2.00000 62 -8.2734 2.00000 63 -8.2725 2.00000 64 -8.2719 2.00000 65 -7.7937 2.00000 66 -7.7791 2.00000 67 -7.7569 2.00000 68 -7.7412 2.00000 69 -7.5411 2.00000 70 -7.5365 2.00000 71 -7.4856 2.00000 72 -7.4743 2.00000 73 -7.4083 2.00000 74 -7.3569 2.00000 75 -7.3421 2.00000 76 -7.2670 2.00000 77 -6.5810 2.00000 78 -6.5590 2.00000 79 -6.5531 2.00000 80 -6.5296 2.00000 81 -6.1745 2.00000 82 -6.1694 2.00000 83 -6.1284 2.00000 84 -6.1275 2.00000 85 -6.0407 2.00000 86 -5.9857 2.00000 87 -5.4729 2.00000 88 -5.4225 2.00000 89 -5.3665 2.00000 90 -5.3201 2.00000 91 -5.2024 2.00000 92 -5.1898 2.00000 93 -5.0656 2.00000 94 -5.0443 2.00000 95 -5.0349 2.00000 96 -4.8956 2.00000 97 -4.8547 2.00000 98 -4.7460 2.00000 99 -4.6280 2.00000 100 -4.5218 2.00000 101 -4.4458 2.00000 102 -4.4128 2.00000 103 -4.1183 2.00000 104 -4.0558 2.00000 105 -4.0477 2.00000 106 -3.9083 2.00000 107 -3.8786 2.00000 108 -3.8688 2.00000 109 -3.8395 2.00000 110 -3.8369 2.00000 111 -3.7294 2.00000 112 -3.7220 2.00000 113 -3.3042 2.00000 114 -3.2593 2.00000 115 -3.2282 2.00000 116 -3.1804 2.00000 117 -3.1390 2.00000 118 -3.1092 2.00000 119 -3.0069 2.00000 120 -2.8948 2.00000 121 -2.8341 2.00000 122 -2.8198 2.00000 123 -2.7801 2.00000 124 -2.6637 2.00000 125 -2.6201 2.00000 126 -2.5634 2.00000 127 -2.4904 2.00000 128 -2.4807 2.00000 129 -2.3075 2.00000 130 -2.2559 2.00000 131 -2.1407 2.00000 132 -2.0859 2.00000 133 -2.0526 2.00000 134 -2.0318 2.00000 135 -1.9839 2.00000 136 -1.9551 2.00000 137 -1.8279 2.00000 138 -1.7665 2.00000 139 -1.7136 2.00000 140 -1.6523 2.00000 141 -1.6489 2.00000 142 -1.5887 2.00000 143 -1.5569 2.00000 144 -1.3630 2.00000 145 -1.2595 2.00000 146 -0.9888 2.00000 147 -0.9853 2.00000 148 -0.8709 2.00000 149 -0.8533 2.00000 150 -0.8478 2.00000 151 -0.8183 2.00000 152 -0.8134 2.00000 153 -0.7803 2.00000 154 -0.7196 2.00000 155 -0.5046 2.00000 156 -0.4217 2.00000 157 -0.3917 2.00000 158 -0.3274 1.99450 159 -0.2915 1.92185 160 -0.2485 1.41436 161 -0.2367 1.16784 162 -0.2346 1.12124 163 -0.1609 0.05335 164 0.2293 0.00000 165 0.3873 0.00000 166 0.4826 0.00000 167 0.6122 0.00000 168 0.7712 0.00000 169 0.7748 0.00000 170 0.7758 0.00000 171 0.8574 0.00000 172 0.9216 0.00000 173 0.9898 0.00000 174 1.0324 0.00000 175 1.1176 0.00000 176 1.2583 0.00000 177 1.2771 0.00000 178 1.2893 0.00000 179 1.4396 0.00000 180 1.5271 0.00000 181 1.5365 0.00000 182 1.7352 0.00000 183 1.7908 0.00000 184 1.8634 0.00000 185 1.9530 0.00000 186 1.9718 0.00000 187 1.9794 0.00000 188 1.9885 0.00000 189 2.2722 0.00000 190 2.2922 0.00000 191 2.3182 0.00000 192 2.3379 0.00000 193 2.3851 0.00000 194 2.3983 0.00000 195 2.4375 0.00000 196 2.4661 0.00000 197 2.5285 0.00000 198 2.5708 0.00000 199 2.6215 0.00000 200 2.6533 0.00000 201 2.6869 0.00000 202 2.8004 0.00000 203 2.9253 0.00000 204 2.9608 0.00000 205 3.1504 0.00000 206 3.1532 0.00000 207 3.1980 0.00000 208 3.2158 0.00000 209 3.4210 0.00000 210 3.4918 0.00000 211 3.5248 0.00000 212 3.5533 0.00000 213 3.8056 0.00000 214 3.8571 0.00000 215 3.8610 0.00000 216 3.9238 0.00000 217 4.1563 0.00000 218 4.1646 0.00000 219 4.1963 0.00000 220 4.2014 0.00000 221 4.3847 0.00000 222 4.3950 0.00000 223 4.4328 0.00000 224 4.4362 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -26.0601 2.00000 2 -26.0600 2.00000 3 -26.0593 2.00000 4 -26.0591 2.00000 5 -23.2522 2.00000 6 -23.2512 2.00000 7 -23.2503 2.00000 8 -23.2494 2.00000 9 -22.3243 2.00000 10 -22.3242 2.00000 11 -22.3197 2.00000 12 -22.3194 2.00000 13 -21.9132 2.00000 14 -21.9130 2.00000 15 -21.9100 2.00000 16 -21.9098 2.00000 17 -19.0801 2.00000 18 -19.0801 2.00000 19 -18.7489 2.00000 20 -18.7454 2.00000 21 -17.9977 2.00000 22 -17.9977 2.00000 23 -17.8743 2.00000 24 -17.8678 2.00000 25 -17.3664 2.00000 26 -17.3663 2.00000 27 -16.8859 2.00000 28 -16.8855 2.00000 29 -16.7947 2.00000 30 -16.7934 2.00000 31 -16.3889 2.00000 32 -16.3889 2.00000 33 -16.3049 2.00000 34 -16.3005 2.00000 35 -16.1332 2.00000 36 -16.1247 2.00000 37 -16.0438 2.00000 38 -16.0328 2.00000 39 -15.9587 2.00000 40 -15.9585 2.00000 41 -14.4247 2.00000 42 -14.4178 2.00000 43 -14.4148 2.00000 44 -14.4068 2.00000 45 -11.0895 2.00000 46 -11.0779 2.00000 47 -11.0523 2.00000 48 -11.0447 2.00000 49 -10.9590 2.00000 50 -10.9584 2.00000 51 -10.9525 2.00000 52 -10.9518 2.00000 53 -10.5141 2.00000 54 -10.5123 2.00000 55 -10.5088 2.00000 56 -10.5014 2.00000 57 -8.6960 2.00000 58 -8.6737 2.00000 59 -8.6612 2.00000 60 -8.6426 2.00000 61 -8.3235 2.00000 62 -8.2782 2.00000 63 -8.2703 2.00000 64 -8.2685 2.00000 65 -7.7987 2.00000 66 -7.7907 2.00000 67 -7.7701 2.00000 68 -7.7632 2.00000 69 -7.5907 2.00000 70 -7.5867 2.00000 71 -7.5042 2.00000 72 -7.4978 2.00000 73 -7.3463 2.00000 74 -7.3394 2.00000 75 -7.3038 2.00000 76 -7.2844 2.00000 77 -6.5824 2.00000 78 -6.5528 2.00000 79 -6.5202 2.00000 80 -6.4906 2.00000 81 -6.2392 2.00000 82 -6.2329 2.00000 83 -6.1977 2.00000 84 -6.1860 2.00000 85 -5.8865 2.00000 86 -5.8753 2.00000 87 -5.4509 2.00000 88 -5.4171 2.00000 89 -5.3666 2.00000 90 -5.3295 2.00000 91 -5.1590 2.00000 92 -5.1030 2.00000 93 -4.9852 2.00000 94 -4.9698 2.00000 95 -4.9301 2.00000 96 -4.8846 2.00000 97 -4.7531 2.00000 98 -4.7360 2.00000 99 -4.5775 2.00000 100 -4.5544 2.00000 101 -4.4774 2.00000 102 -4.3833 2.00000 103 -4.1773 2.00000 104 -4.0926 2.00000 105 -4.0582 2.00000 106 -3.9998 2.00000 107 -3.9842 2.00000 108 -3.9359 2.00000 109 -3.8381 2.00000 110 -3.8260 2.00000 111 -3.7233 2.00000 112 -3.7043 2.00000 113 -3.3083 2.00000 114 -3.2777 2.00000 115 -3.1997 2.00000 116 -3.1549 2.00000 117 -3.1449 2.00000 118 -3.1197 2.00000 119 -3.0443 2.00000 120 -2.8898 2.00000 121 -2.8612 2.00000 122 -2.7995 2.00000 123 -2.7109 2.00000 124 -2.7097 2.00000 125 -2.5184 2.00000 126 -2.5002 2.00000 127 -2.4258 2.00000 128 -2.4181 2.00000 129 -2.3626 2.00000 130 -2.2943 2.00000 131 -2.2349 2.00000 132 -2.1596 2.00000 133 -2.1240 2.00000 134 -2.0626 2.00000 135 -2.0376 2.00000 136 -2.0301 2.00000 137 -1.9356 2.00000 138 -1.8804 2.00000 139 -1.8208 2.00000 140 -1.7386 2.00000 141 -1.6781 2.00000 142 -1.6367 2.00000 143 -1.4179 2.00000 144 -1.3390 2.00000 145 -1.2622 2.00000 146 -1.0832 2.00000 147 -0.9472 2.00000 148 -0.9328 2.00000 149 -0.8542 2.00000 150 -0.8440 2.00000 151 -0.7514 2.00000 152 -0.7045 2.00000 153 -0.6387 2.00000 154 -0.5980 2.00000 155 -0.5160 2.00000 156 -0.3248 1.99311 157 -0.2935 1.93086 158 -0.2693 1.74261 159 -0.2619 1.64360 160 -0.2480 1.40491 161 -0.2062 0.51458 162 -0.1659 0.07334 163 -0.0241 0.00000 164 0.0239 0.00000 165 0.4161 0.00000 166 0.5221 0.00000 167 0.5990 0.00000 168 0.7012 0.00000 169 0.7939 0.00000 170 0.8020 0.00000 171 0.9167 0.00000 172 0.9280 0.00000 173 1.0150 0.00000 174 1.0912 0.00000 175 1.1546 0.00000 176 1.2351 0.00000 177 1.2841 0.00000 178 1.3538 0.00000 179 1.4293 0.00000 180 1.5135 0.00000 181 1.6069 0.00000 182 1.7433 0.00000 183 1.7757 0.00000 184 1.8411 0.00000 185 1.8670 0.00000 186 1.9322 0.00000 187 1.9738 0.00000 188 2.0086 0.00000 189 2.0866 0.00000 190 2.1433 0.00000 191 2.1882 0.00000 192 2.2610 0.00000 193 2.3043 0.00000 194 2.3811 0.00000 195 2.4317 0.00000 196 2.4477 0.00000 197 2.4990 0.00000 198 2.5239 0.00000 199 2.5686 0.00000 200 2.6093 0.00000 201 2.7628 0.00000 202 2.8026 0.00000 203 2.8220 0.00000 204 2.8673 0.00000 205 3.0238 0.00000 206 3.1471 0.00000 207 3.1607 0.00000 208 3.2766 0.00000 209 3.3885 0.00000 210 3.4065 0.00000 211 3.4202 0.00000 212 3.4700 0.00000 213 3.9226 0.00000 214 3.9300 0.00000 215 4.0368 0.00000 216 4.0784 0.00000 217 4.0971 0.00000 218 4.1208 0.00000 219 4.1520 0.00000 220 4.1838 0.00000 221 4.4489 0.00000 222 4.4501 0.00000 223 4.5298 0.00000 224 4.5340 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -26.0599 2.00000 2 -26.0598 2.00000 3 -26.0591 2.00000 4 -26.0589 2.00000 5 -23.2518 2.00000 6 -23.2514 2.00000 7 -23.2499 2.00000 8 -23.2495 2.00000 9 -22.3235 2.00000 10 -22.3233 2.00000 11 -22.3219 2.00000 12 -22.3217 2.00000 13 -21.9127 2.00000 14 -21.9125 2.00000 15 -21.9111 2.00000 16 -21.9110 2.00000 17 -19.0776 2.00000 18 -19.0776 2.00000 19 -18.7456 2.00000 20 -18.7456 2.00000 21 -17.9993 2.00000 22 -17.9993 2.00000 23 -17.8731 2.00000 24 -17.8731 2.00000 25 -17.3691 2.00000 26 -17.3691 2.00000 27 -16.8834 2.00000 28 -16.8831 2.00000 29 -16.7935 2.00000 30 -16.7931 2.00000 31 -16.3894 2.00000 32 -16.3893 2.00000 33 -16.3024 2.00000 34 -16.3023 2.00000 35 -16.1297 2.00000 36 -16.1297 2.00000 37 -16.0389 2.00000 38 -16.0386 2.00000 39 -15.9574 2.00000 40 -15.9573 2.00000 41 -14.4208 2.00000 42 -14.4169 2.00000 43 -14.4103 2.00000 44 -14.4064 2.00000 45 -11.0847 2.00000 46 -11.0802 2.00000 47 -11.0500 2.00000 48 -11.0447 2.00000 49 -10.9588 2.00000 50 -10.9581 2.00000 51 -10.9513 2.00000 52 -10.9499 2.00000 53 -10.5137 2.00000 54 -10.5075 2.00000 55 -10.5074 2.00000 56 -10.5015 2.00000 57 -8.6953 2.00000 58 -8.6938 2.00000 59 -8.6600 2.00000 60 -8.6586 2.00000 61 -8.3087 2.00000 62 -8.3038 2.00000 63 -8.2751 2.00000 64 -8.2707 2.00000 65 -7.8041 2.00000 66 -7.8006 2.00000 67 -7.7700 2.00000 68 -7.7657 2.00000 69 -7.6149 2.00000 70 -7.6083 2.00000 71 -7.4907 2.00000 72 -7.4843 2.00000 73 -7.3490 2.00000 74 -7.3342 2.00000 75 -7.3012 2.00000 76 -7.2865 2.00000 77 -6.5806 2.00000 78 -6.5382 2.00000 79 -6.5292 2.00000 80 -6.4719 2.00000 81 -6.2671 2.00000 82 -6.2528 2.00000 83 -6.2205 2.00000 84 -6.2044 2.00000 85 -5.8396 2.00000 86 -5.8284 2.00000 87 -5.4432 2.00000 88 -5.3966 2.00000 89 -5.3775 2.00000 90 -5.3348 2.00000 91 -5.1457 2.00000 92 -5.0751 2.00000 93 -5.0045 2.00000 94 -4.9116 2.00000 95 -4.8831 2.00000 96 -4.8734 2.00000 97 -4.7546 2.00000 98 -4.6836 2.00000 99 -4.6024 2.00000 100 -4.5360 2.00000 101 -4.4922 2.00000 102 -4.4372 2.00000 103 -4.1543 2.00000 104 -4.1099 2.00000 105 -4.0467 2.00000 106 -4.0214 2.00000 107 -3.9677 2.00000 108 -3.9526 2.00000 109 -3.8548 2.00000 110 -3.8148 2.00000 111 -3.7350 2.00000 112 -3.6983 2.00000 113 -3.2324 2.00000 114 -3.2316 2.00000 115 -3.1921 2.00000 116 -3.1698 2.00000 117 -3.0814 2.00000 118 -3.0793 2.00000 119 -3.0565 2.00000 120 -3.0456 2.00000 121 -2.8996 2.00000 122 -2.8881 2.00000 123 -2.7191 2.00000 124 -2.6975 2.00000 125 -2.4949 2.00000 126 -2.4617 2.00000 127 -2.3800 2.00000 128 -2.3795 2.00000 129 -2.3633 2.00000 130 -2.3349 2.00000 131 -2.3181 2.00000 132 -2.1817 2.00000 133 -2.1067 2.00000 134 -2.0889 2.00000 135 -2.0512 2.00000 136 -2.0484 2.00000 137 -2.0001 2.00000 138 -1.9371 2.00000 139 -1.8098 2.00000 140 -1.7878 2.00000 141 -1.6968 2.00000 142 -1.6608 2.00000 143 -1.3531 2.00000 144 -1.3420 2.00000 145 -1.2320 2.00000 146 -1.2176 2.00000 147 -0.9433 2.00000 148 -0.8747 2.00000 149 -0.8005 2.00000 150 -0.7778 2.00000 151 -0.7773 2.00000 152 -0.7719 2.00000 153 -0.5908 2.00000 154 -0.5664 2.00000 155 -0.3774 1.99997 156 -0.3548 1.99962 157 -0.3072 1.97255 158 -0.3055 1.96902 159 -0.2737 1.79106 160 -0.2575 1.57635 161 -0.1588 0.04629 162 -0.0983 0.00021 163 0.0175 0.00000 164 0.0590 0.00000 165 0.4505 0.00000 166 0.5768 0.00000 167 0.6180 0.00000 168 0.7117 0.00000 169 0.7952 0.00000 170 0.8743 0.00000 171 0.8899 0.00000 172 1.0131 0.00000 173 1.0202 0.00000 174 1.1068 0.00000 175 1.1324 0.00000 176 1.2143 0.00000 177 1.2294 0.00000 178 1.3151 0.00000 179 1.3558 0.00000 180 1.4234 0.00000 181 1.5766 0.00000 182 1.5847 0.00000 183 1.8216 0.00000 184 1.8486 0.00000 185 1.9504 0.00000 186 1.9610 0.00000 187 2.0095 0.00000 188 2.0117 0.00000 189 2.0610 0.00000 190 2.1625 0.00000 191 2.1786 0.00000 192 2.2397 0.00000 193 2.2814 0.00000 194 2.2984 0.00000 195 2.3475 0.00000 196 2.4559 0.00000 197 2.5085 0.00000 198 2.5660 0.00000 199 2.5892 0.00000 200 2.5917 0.00000 201 2.7232 0.00000 202 2.7542 0.00000 203 2.7740 0.00000 204 2.9450 0.00000 205 3.0087 0.00000 206 3.0864 0.00000 207 3.1283 0.00000 208 3.1686 0.00000 209 3.3716 0.00000 210 3.3999 0.00000 211 3.4025 0.00000 212 3.4550 0.00000 213 3.9922 0.00000 214 4.0094 0.00000 215 4.0243 0.00000 216 4.0305 0.00000 217 4.1696 0.00000 218 4.1724 0.00000 219 4.1905 0.00000 220 4.1905 0.00000 221 4.4416 0.00000 222 4.4667 0.00000 223 4.5417 0.00000 224 4.5658 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -26.0603 2.00000 2 -26.0601 2.00000 3 -26.0594 2.00000 4 -26.0592 2.00000 5 -23.2522 2.00000 6 -23.2515 2.00000 7 -23.2504 2.00000 8 -23.2497 2.00000 9 -22.3226 2.00000 10 -22.3226 2.00000 11 -22.3197 2.00000 12 -22.3195 2.00000 13 -21.9123 2.00000 14 -21.9121 2.00000 15 -21.9100 2.00000 16 -21.9099 2.00000 17 -19.0822 2.00000 18 -19.0822 2.00000 19 -18.7493 2.00000 20 -18.7473 2.00000 21 -17.9964 2.00000 22 -17.9964 2.00000 23 -17.8715 2.00000 24 -17.8677 2.00000 25 -17.3649 2.00000 26 -17.3649 2.00000 27 -16.8894 2.00000 28 -16.8888 2.00000 29 -16.7951 2.00000 30 -16.7941 2.00000 31 -16.3886 2.00000 32 -16.3886 2.00000 33 -16.3040 2.00000 34 -16.3015 2.00000 35 -16.1310 2.00000 36 -16.1261 2.00000 37 -16.0402 2.00000 38 -16.0339 2.00000 39 -15.9591 2.00000 40 -15.9590 2.00000 41 -14.4295 2.00000 42 -14.4196 2.00000 43 -14.4164 2.00000 44 -14.4063 2.00000 45 -11.0894 2.00000 46 -11.0805 2.00000 47 -11.0535 2.00000 48 -11.0459 2.00000 49 -10.9599 2.00000 50 -10.9587 2.00000 51 -10.9536 2.00000 52 -10.9529 2.00000 53 -10.5136 2.00000 54 -10.5120 2.00000 55 -10.5114 2.00000 56 -10.5054 2.00000 57 -8.6752 2.00000 58 -8.6560 2.00000 59 -8.6505 2.00000 60 -8.6453 2.00000 61 -8.3156 2.00000 62 -8.2899 2.00000 63 -8.2664 2.00000 64 -8.2652 2.00000 65 -7.7901 2.00000 66 -7.7850 2.00000 67 -7.7647 2.00000 68 -7.7593 2.00000 69 -7.5429 2.00000 70 -7.5387 2.00000 71 -7.5225 2.00000 72 -7.5121 2.00000 73 -7.3666 2.00000 74 -7.3586 2.00000 75 -7.2943 2.00000 76 -7.2832 2.00000 77 -6.5696 2.00000 78 -6.5475 2.00000 79 -6.5323 2.00000 80 -6.5084 2.00000 81 -6.2039 2.00000 82 -6.1968 2.00000 83 -6.1851 2.00000 84 -6.1777 2.00000 85 -5.9351 2.00000 86 -5.9122 2.00000 87 -5.4550 2.00000 88 -5.4272 2.00000 89 -5.3602 2.00000 90 -5.3320 2.00000 91 -5.1685 2.00000 92 -5.1318 2.00000 93 -5.0386 2.00000 94 -5.0233 2.00000 95 -4.9570 2.00000 96 -4.9361 2.00000 97 -4.7754 2.00000 98 -4.7512 2.00000 99 -4.5799 2.00000 100 -4.5608 2.00000 101 -4.4620 2.00000 102 -4.4064 2.00000 103 -4.1812 2.00000 104 -4.0815 2.00000 105 -4.0464 2.00000 106 -3.9866 2.00000 107 -3.9411 2.00000 108 -3.8888 2.00000 109 -3.8515 2.00000 110 -3.8184 2.00000 111 -3.7418 2.00000 112 -3.7059 2.00000 113 -3.2967 2.00000 114 -3.2409 2.00000 115 -3.2094 2.00000 116 -3.1825 2.00000 117 -3.1585 2.00000 118 -3.1059 2.00000 119 -2.9741 2.00000 120 -2.9422 2.00000 121 -2.8662 2.00000 122 -2.8010 2.00000 123 -2.7058 2.00000 124 -2.6885 2.00000 125 -2.5538 2.00000 126 -2.5261 2.00000 127 -2.4383 2.00000 128 -2.4331 2.00000 129 -2.3379 2.00000 130 -2.2670 2.00000 131 -2.1699 2.00000 132 -2.1261 2.00000 133 -2.0835 2.00000 134 -2.0551 2.00000 135 -2.0499 2.00000 136 -2.0094 2.00000 137 -1.8884 2.00000 138 -1.8470 2.00000 139 -1.7995 2.00000 140 -1.7543 2.00000 141 -1.6554 2.00000 142 -1.6161 2.00000 143 -1.4955 2.00000 144 -1.3702 2.00000 145 -1.1961 2.00000 146 -1.0267 2.00000 147 -0.9439 2.00000 148 -0.9318 2.00000 149 -0.8728 2.00000 150 -0.8594 2.00000 151 -0.7734 2.00000 152 -0.7368 2.00000 153 -0.7021 2.00000 154 -0.6206 2.00000 155 -0.4962 2.00000 156 -0.3765 1.99997 157 -0.3053 1.96864 158 -0.2806 1.85385 159 -0.2638 1.67176 160 -0.2557 1.54639 161 -0.2429 1.30157 162 -0.1999 0.40623 163 -0.1310 0.00545 164 0.0896 0.00000 165 0.3719 0.00000 166 0.5418 0.00000 167 0.6595 0.00000 168 0.7003 0.00000 169 0.7800 0.00000 170 0.8050 0.00000 171 0.8424 0.00000 172 0.9071 0.00000 173 0.9808 0.00000 174 1.0759 0.00000 175 1.1461 0.00000 176 1.2139 0.00000 177 1.3066 0.00000 178 1.3830 0.00000 179 1.3975 0.00000 180 1.5097 0.00000 181 1.6666 0.00000 182 1.7215 0.00000 183 1.7391 0.00000 184 1.8341 0.00000 185 1.9015 0.00000 186 1.9449 0.00000 187 2.0496 0.00000 188 2.0814 0.00000 189 2.1485 0.00000 190 2.1926 0.00000 191 2.2647 0.00000 192 2.3387 0.00000 193 2.3475 0.00000 194 2.3811 0.00000 195 2.4148 0.00000 196 2.4455 0.00000 197 2.4634 0.00000 198 2.5440 0.00000 199 2.5958 0.00000 200 2.6393 0.00000 201 2.7471 0.00000 202 2.8034 0.00000 203 2.8378 0.00000 204 2.8924 0.00000 205 3.0808 0.00000 206 3.1397 0.00000 207 3.1794 0.00000 208 3.2315 0.00000 209 3.4137 0.00000 210 3.4486 0.00000 211 3.4626 0.00000 212 3.4924 0.00000 213 3.8953 0.00000 214 3.9156 0.00000 215 3.9605 0.00000 216 4.0012 0.00000 217 4.1174 0.00000 218 4.1209 0.00000 219 4.1741 0.00000 220 4.1920 0.00000 221 4.4111 0.00000 222 4.4176 0.00000 223 4.4656 0.00000 224 4.4710 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -26.0596 2.00000 2 -26.0595 2.00000 3 -26.0589 2.00000 4 -26.0587 2.00000 5 -23.2521 2.00000 6 -23.2515 2.00000 7 -23.2501 2.00000 8 -23.2495 2.00000 9 -22.3245 2.00000 10 -22.3244 2.00000 11 -22.3215 2.00000 12 -22.3213 2.00000 13 -21.9134 2.00000 14 -21.9132 2.00000 15 -21.9111 2.00000 16 -21.9110 2.00000 17 -19.0737 2.00000 18 -19.0737 2.00000 19 -18.7440 2.00000 20 -18.7420 2.00000 21 -18.0029 2.00000 22 -18.0029 2.00000 23 -17.8788 2.00000 24 -17.8751 2.00000 25 -17.3754 2.00000 26 -17.3753 2.00000 27 -16.8843 2.00000 28 -16.8838 2.00000 29 -16.7926 2.00000 30 -16.7918 2.00000 31 -16.3899 2.00000 32 -16.3899 2.00000 33 -16.3028 2.00000 34 -16.3002 2.00000 35 -16.1324 2.00000 36 -16.1275 2.00000 37 -16.0412 2.00000 38 -16.0349 2.00000 39 -15.9545 2.00000 40 -15.9545 2.00000 41 -14.4194 2.00000 42 -14.4125 2.00000 43 -14.4078 2.00000 44 -14.4002 2.00000 45 -11.0871 2.00000 46 -11.0782 2.00000 47 -11.0539 2.00000 48 -11.0461 2.00000 49 -10.9524 2.00000 50 -10.9515 2.00000 51 -10.9497 2.00000 52 -10.9489 2.00000 53 -10.5114 2.00000 54 -10.5085 2.00000 55 -10.5064 2.00000 56 -10.5007 2.00000 57 -8.6941 2.00000 58 -8.6735 2.00000 59 -8.6705 2.00000 60 -8.6658 2.00000 61 -8.3402 2.00000 62 -8.3136 2.00000 63 -8.2818 2.00000 64 -8.2799 2.00000 65 -7.8053 2.00000 66 -7.7991 2.00000 67 -7.7813 2.00000 68 -7.7737 2.00000 69 -7.5488 2.00000 70 -7.5459 2.00000 71 -7.5245 2.00000 72 -7.5175 2.00000 73 -7.3456 2.00000 74 -7.3236 2.00000 75 -7.2924 2.00000 76 -7.2662 2.00000 77 -6.5425 2.00000 78 -6.5227 2.00000 79 -6.5003 2.00000 80 -6.4759 2.00000 81 -6.2530 2.00000 82 -6.2438 2.00000 83 -6.2357 2.00000 84 -6.2209 2.00000 85 -5.8039 2.00000 86 -5.7967 2.00000 87 -5.4432 2.00000 88 -5.4181 2.00000 89 -5.3645 2.00000 90 -5.3459 2.00000 91 -5.1076 2.00000 92 -5.0779 2.00000 93 -5.0422 2.00000 94 -5.0233 2.00000 95 -4.9407 2.00000 96 -4.8912 2.00000 97 -4.7141 2.00000 98 -4.6806 2.00000 99 -4.5944 2.00000 100 -4.5843 2.00000 101 -4.4989 2.00000 102 -4.4513 2.00000 103 -4.2184 2.00000 104 -4.1517 2.00000 105 -4.1093 2.00000 106 -4.0322 2.00000 107 -3.9780 2.00000 108 -3.9263 2.00000 109 -3.8352 2.00000 110 -3.8069 2.00000 111 -3.7579 2.00000 112 -3.7421 2.00000 113 -3.2429 2.00000 114 -3.2199 2.00000 115 -3.1709 2.00000 116 -3.1562 2.00000 117 -3.1344 2.00000 118 -3.0764 2.00000 119 -2.9841 2.00000 120 -2.9833 2.00000 121 -2.8936 2.00000 122 -2.8426 2.00000 123 -2.7727 2.00000 124 -2.7487 2.00000 125 -2.5129 2.00000 126 -2.4909 2.00000 127 -2.4477 2.00000 128 -2.4206 2.00000 129 -2.2994 2.00000 130 -2.2711 2.00000 131 -2.1762 2.00000 132 -2.1523 2.00000 133 -2.1360 2.00000 134 -2.0802 2.00000 135 -2.0182 2.00000 136 -2.0076 2.00000 137 -1.9370 2.00000 138 -1.9253 2.00000 139 -1.8583 2.00000 140 -1.7781 2.00000 141 -1.7104 2.00000 142 -1.6802 2.00000 143 -1.4434 2.00000 144 -1.3570 2.00000 145 -1.1758 2.00000 146 -1.0366 2.00000 147 -0.9194 2.00000 148 -0.9111 2.00000 149 -0.8686 2.00000 150 -0.8653 2.00000 151 -0.6970 2.00000 152 -0.6775 2.00000 153 -0.6099 2.00000 154 -0.5989 2.00000 155 -0.4005 2.00000 156 -0.3318 1.99627 157 -0.3063 1.97066 158 -0.2927 1.92729 159 -0.2596 1.60962 160 -0.2487 1.41693 161 -0.2446 1.33604 162 -0.1728 0.11033 163 -0.1368 0.00891 164 -0.0099 0.00000 165 0.4450 0.00000 166 0.5162 0.00000 167 0.6145 0.00000 168 0.7391 0.00000 169 0.7595 0.00000 170 0.8423 0.00000 171 0.9395 0.00000 172 0.9532 0.00000 173 0.9825 0.00000 174 1.0268 0.00000 175 1.0805 0.00000 176 1.1364 0.00000 177 1.2765 0.00000 178 1.3562 0.00000 179 1.4737 0.00000 180 1.5750 0.00000 181 1.6836 0.00000 182 1.7002 0.00000 183 1.8149 0.00000 184 1.8593 0.00000 185 1.9443 0.00000 186 1.9553 0.00000 187 2.0176 0.00000 188 2.0535 0.00000 189 2.1091 0.00000 190 2.1476 0.00000 191 2.2419 0.00000 192 2.2526 0.00000 193 2.3241 0.00000 194 2.3322 0.00000 195 2.3480 0.00000 196 2.3763 0.00000 197 2.4712 0.00000 198 2.5175 0.00000 199 2.5925 0.00000 200 2.6432 0.00000 201 2.7304 0.00000 202 2.7870 0.00000 203 2.8900 0.00000 204 2.9055 0.00000 205 3.0215 0.00000 206 3.0463 0.00000 207 3.1133 0.00000 208 3.1523 0.00000 209 3.3848 0.00000 210 3.4103 0.00000 211 3.4864 0.00000 212 3.5172 0.00000 213 3.9226 0.00000 214 3.9696 0.00000 215 4.0186 0.00000 216 4.0319 0.00000 217 4.1015 0.00000 218 4.1266 0.00000 219 4.1786 0.00000 220 4.1998 0.00000 221 4.3999 0.00000 222 4.4236 0.00000 223 4.4591 0.00000 224 4.4800 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -26.0592 2.00000 2 -26.0591 2.00000 3 -26.0586 2.00000 4 -26.0584 2.00000 5 -23.2520 2.00000 6 -23.2517 2.00000 7 -23.2499 2.00000 8 -23.2496 2.00000 9 -22.3249 2.00000 10 -22.3247 2.00000 11 -22.3231 2.00000 12 -22.3229 2.00000 13 -21.9137 2.00000 14 -21.9135 2.00000 15 -21.9121 2.00000 16 -21.9120 2.00000 17 -19.0683 2.00000 18 -19.0683 2.00000 19 -18.7396 2.00000 20 -18.7395 2.00000 21 -18.0072 2.00000 22 -18.0072 2.00000 23 -17.8819 2.00000 24 -17.8819 2.00000 25 -17.3825 2.00000 26 -17.3824 2.00000 27 -16.8824 2.00000 28 -16.8819 2.00000 29 -16.7909 2.00000 30 -16.7904 2.00000 31 -16.3908 2.00000 32 -16.3908 2.00000 33 -16.3006 2.00000 34 -16.3006 2.00000 35 -16.1309 2.00000 36 -16.1309 2.00000 37 -16.0383 2.00000 38 -16.0382 2.00000 39 -15.9511 2.00000 40 -15.9511 2.00000 41 -14.4158 2.00000 42 -14.4082 2.00000 43 -14.4017 2.00000 44 -14.3940 2.00000 45 -11.0858 2.00000 46 -11.0778 2.00000 47 -11.0549 2.00000 48 -11.0465 2.00000 49 -10.9478 2.00000 50 -10.9478 2.00000 51 -10.9460 2.00000 52 -10.9456 2.00000 53 -10.5078 2.00000 54 -10.5071 2.00000 55 -10.5012 2.00000 56 -10.5006 2.00000 57 -8.6938 2.00000 58 -8.6936 2.00000 59 -8.6758 2.00000 60 -8.6757 2.00000 61 -8.3387 2.00000 62 -8.3381 2.00000 63 -8.2985 2.00000 64 -8.2977 2.00000 65 -7.8175 2.00000 66 -7.8124 2.00000 67 -7.7907 2.00000 68 -7.7870 2.00000 69 -7.5473 2.00000 70 -7.5423 2.00000 71 -7.5080 2.00000 72 -7.5045 2.00000 73 -7.3513 2.00000 74 -7.3198 2.00000 75 -7.2798 2.00000 76 -7.2438 2.00000 77 -6.5211 2.00000 78 -6.4993 2.00000 79 -6.4801 2.00000 80 -6.4542 2.00000 81 -6.2832 2.00000 82 -6.2741 2.00000 83 -6.2350 2.00000 84 -6.2321 2.00000 85 -5.7318 2.00000 86 -5.7297 2.00000 87 -5.4365 2.00000 88 -5.4025 2.00000 89 -5.3765 2.00000 90 -5.3514 2.00000 91 -5.1214 2.00000 92 -5.0965 2.00000 93 -5.0695 2.00000 94 -5.0547 2.00000 95 -4.8960 2.00000 96 -4.8715 2.00000 97 -4.6663 2.00000 98 -4.6282 2.00000 99 -4.6025 2.00000 100 -4.5942 2.00000 101 -4.5126 2.00000 102 -4.4712 2.00000 103 -4.2837 2.00000 104 -4.2173 2.00000 105 -4.1407 2.00000 106 -4.0411 2.00000 107 -3.9051 2.00000 108 -3.8827 2.00000 109 -3.8465 2.00000 110 -3.8231 2.00000 111 -3.7921 2.00000 112 -3.7834 2.00000 113 -3.1984 2.00000 114 -3.1630 2.00000 115 -3.1386 2.00000 116 -3.1303 2.00000 117 -3.1030 2.00000 118 -3.0896 2.00000 119 -3.0698 2.00000 120 -3.0394 2.00000 121 -2.8827 2.00000 122 -2.8573 2.00000 123 -2.8350 2.00000 124 -2.8304 2.00000 125 -2.6661 2.00000 126 -2.6223 2.00000 127 -2.4527 2.00000 128 -2.3297 2.00000 129 -2.2886 2.00000 130 -2.1634 2.00000 131 -2.1550 2.00000 132 -2.1529 2.00000 133 -2.0848 2.00000 134 -2.0446 2.00000 135 -2.0221 2.00000 136 -1.9834 2.00000 137 -1.9696 2.00000 138 -1.9666 2.00000 139 -1.8756 2.00000 140 -1.8343 2.00000 141 -1.6843 2.00000 142 -1.6478 2.00000 143 -1.4204 2.00000 144 -1.3667 2.00000 145 -1.0358 2.00000 146 -1.0321 2.00000 147 -0.8824 2.00000 148 -0.8564 2.00000 149 -0.8442 2.00000 150 -0.8381 2.00000 151 -0.7341 2.00000 152 -0.6636 2.00000 153 -0.6075 2.00000 154 -0.5775 2.00000 155 -0.5495 2.00000 156 -0.3250 1.99324 157 -0.3071 1.97226 158 -0.2774 1.82661 159 -0.2707 1.75948 160 -0.2610 1.63121 161 -0.2453 1.35004 162 -0.2286 0.98504 163 -0.1972 0.36461 164 0.1069 0.00000 165 0.4734 0.00000 166 0.5552 0.00000 167 0.5797 0.00000 168 0.6874 0.00000 169 0.7219 0.00000 170 0.8294 0.00000 171 0.9414 0.00000 172 0.9607 0.00000 173 1.0352 0.00000 174 1.0711 0.00000 175 1.0802 0.00000 176 1.0983 0.00000 177 1.3990 0.00000 178 1.4280 0.00000 179 1.4917 0.00000 180 1.5130 0.00000 181 1.5961 0.00000 182 1.6319 0.00000 183 1.7132 0.00000 184 1.8039 0.00000 185 1.9834 0.00000 186 2.0398 0.00000 187 2.0417 0.00000 188 2.0942 0.00000 189 2.1404 0.00000 190 2.1619 0.00000 191 2.1755 0.00000 192 2.1982 0.00000 193 2.2803 0.00000 194 2.3367 0.00000 195 2.3445 0.00000 196 2.3604 0.00000 197 2.4659 0.00000 198 2.4962 0.00000 199 2.5808 0.00000 200 2.6537 0.00000 201 2.7369 0.00000 202 2.8453 0.00000 203 2.8757 0.00000 204 2.9824 0.00000 205 3.0075 0.00000 206 3.0510 0.00000 207 3.0675 0.00000 208 3.1152 0.00000 209 3.3965 0.00000 210 3.4073 0.00000 211 3.5372 0.00000 212 3.5788 0.00000 213 3.8745 0.00000 214 3.9054 0.00000 215 4.0125 0.00000 216 4.0194 0.00000 217 4.1070 0.00000 218 4.1105 0.00000 219 4.1434 0.00000 220 4.1454 0.00000 221 4.4066 0.00000 222 4.4422 0.00000 223 4.4668 0.00000 224 4.4913 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -26.0598 2.00000 2 -26.0596 2.00000 3 -26.0590 2.00000 4 -26.0588 2.00000 5 -23.2522 2.00000 6 -23.2512 2.00000 7 -23.2502 2.00000 8 -23.2493 2.00000 9 -22.3254 2.00000 10 -22.3252 2.00000 11 -22.3207 2.00000 12 -22.3205 2.00000 13 -21.9138 2.00000 14 -21.9136 2.00000 15 -21.9106 2.00000 16 -21.9104 2.00000 17 -19.0752 2.00000 18 -19.0752 2.00000 19 -18.7458 2.00000 20 -18.7424 2.00000 21 -18.0014 2.00000 22 -18.0014 2.00000 23 -17.8785 2.00000 24 -17.8721 2.00000 25 -17.3724 2.00000 26 -17.3724 2.00000 27 -16.8830 2.00000 28 -16.8826 2.00000 29 -16.7933 2.00000 30 -16.7920 2.00000 31 -16.3897 2.00000 32 -16.3897 2.00000 33 -16.3041 2.00000 34 -16.2998 2.00000 35 -16.1341 2.00000 36 -16.1256 2.00000 37 -16.0443 2.00000 38 -16.0334 2.00000 39 -15.9560 2.00000 40 -15.9559 2.00000 41 -14.4188 2.00000 42 -14.4136 2.00000 43 -14.4102 2.00000 44 -14.4031 2.00000 45 -11.0880 2.00000 46 -11.0767 2.00000 47 -11.0524 2.00000 48 -11.0448 2.00000 49 -10.9550 2.00000 50 -10.9533 2.00000 51 -10.9514 2.00000 52 -10.9491 2.00000 53 -10.5133 2.00000 54 -10.5090 2.00000 55 -10.5069 2.00000 56 -10.4986 2.00000 57 -8.7056 2.00000 58 -8.6817 2.00000 59 -8.6742 2.00000 60 -8.6564 2.00000 61 -8.3388 2.00000 62 -8.2946 2.00000 63 -8.2786 2.00000 64 -8.2742 2.00000 65 -7.8102 2.00000 66 -7.8036 2.00000 67 -7.7751 2.00000 68 -7.7696 2.00000 69 -7.5935 2.00000 70 -7.5895 2.00000 71 -7.5030 2.00000 72 -7.4987 2.00000 73 -7.3345 2.00000 74 -7.3214 2.00000 75 -7.2976 2.00000 76 -7.2799 2.00000 77 -6.5651 2.00000 78 -6.5382 2.00000 79 -6.5035 2.00000 80 -6.4724 2.00000 81 -6.2657 2.00000 82 -6.2587 2.00000 83 -6.2274 2.00000 84 -6.2193 2.00000 85 -5.8128 2.00000 86 -5.8042 2.00000 87 -5.4449 2.00000 88 -5.4102 2.00000 89 -5.3706 2.00000 90 -5.3366 2.00000 91 -5.1191 2.00000 92 -5.0400 2.00000 93 -5.0050 2.00000 94 -4.9728 2.00000 95 -4.8973 2.00000 96 -4.8722 2.00000 97 -4.7392 2.00000 98 -4.6876 2.00000 99 -4.5848 2.00000 100 -4.5632 2.00000 101 -4.5045 2.00000 102 -4.4251 2.00000 103 -4.2164 2.00000 104 -4.1343 2.00000 105 -4.0841 2.00000 106 -4.0306 2.00000 107 -3.9940 2.00000 108 -3.9673 2.00000 109 -3.8328 2.00000 110 -3.8190 2.00000 111 -3.7316 2.00000 112 -3.7245 2.00000 113 -3.2959 2.00000 114 -3.2264 2.00000 115 -3.1778 2.00000 116 -3.1638 2.00000 117 -3.1478 2.00000 118 -3.0983 2.00000 119 -2.9829 2.00000 120 -2.9202 2.00000 121 -2.9000 2.00000 122 -2.8375 2.00000 123 -2.7607 2.00000 124 -2.7305 2.00000 125 -2.4707 2.00000 126 -2.4483 2.00000 127 -2.4290 2.00000 128 -2.4049 2.00000 129 -2.3480 2.00000 130 -2.3223 2.00000 131 -2.2086 2.00000 132 -2.1717 2.00000 133 -2.1549 2.00000 134 -2.1062 2.00000 135 -2.0391 2.00000 136 -2.0117 2.00000 137 -1.9627 2.00000 138 -1.9269 2.00000 139 -1.8719 2.00000 140 -1.7416 2.00000 141 -1.6981 2.00000 142 -1.6889 2.00000 143 -1.3887 2.00000 144 -1.3009 2.00000 145 -1.2768 2.00000 146 -1.0951 2.00000 147 -0.9522 2.00000 148 -0.9211 2.00000 149 -0.8462 2.00000 150 -0.8398 2.00000 151 -0.7377 2.00000 152 -0.6832 2.00000 153 -0.6580 2.00000 154 -0.5820 2.00000 155 -0.4300 2.00000 156 -0.3084 1.97484 157 -0.2842 1.88001 158 -0.2765 1.81820 159 -0.2468 1.37964 160 -0.2355 1.14148 161 -0.1875 0.23774 162 -0.1212 0.00224 163 -0.0388 0.00000 164 0.0253 0.00000 165 0.4262 0.00000 166 0.4993 0.00000 167 0.6329 0.00000 168 0.7169 0.00000 169 0.7416 0.00000 170 0.8791 0.00000 171 0.9095 0.00000 172 0.9857 0.00000 173 1.0383 0.00000 174 1.0627 0.00000 175 1.1096 0.00000 176 1.1807 0.00000 177 1.2476 0.00000 178 1.3116 0.00000 179 1.4409 0.00000 180 1.4801 0.00000 181 1.6440 0.00000 182 1.7300 0.00000 183 1.8496 0.00000 184 1.8784 0.00000 185 1.9002 0.00000 186 1.9558 0.00000 187 1.9730 0.00000 188 1.9998 0.00000 189 2.0682 0.00000 190 2.1171 0.00000 191 2.1727 0.00000 192 2.2556 0.00000 193 2.2941 0.00000 194 2.3267 0.00000 195 2.3684 0.00000 196 2.4358 0.00000 197 2.4730 0.00000 198 2.5438 0.00000 199 2.5542 0.00000 200 2.6150 0.00000 201 2.7369 0.00000 202 2.7973 0.00000 203 2.8513 0.00000 204 2.8768 0.00000 205 2.9723 0.00000 206 3.0661 0.00000 207 3.1163 0.00000 208 3.2057 0.00000 209 3.3570 0.00000 210 3.3990 0.00000 211 3.4438 0.00000 212 3.4715 0.00000 213 3.9689 0.00000 214 4.0088 0.00000 215 4.0469 0.00000 216 4.0807 0.00000 217 4.0944 0.00000 218 4.1026 0.00000 219 4.2002 0.00000 220 4.2209 0.00000 221 4.4301 0.00000 222 4.4425 0.00000 223 4.5074 0.00000 224 4.5248 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.066 9.743 -0.000 0.000 -0.000 -0.000 0.000 -0.000 9.743 30.820 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 7.557 -0.000 0.009 10.958 -0.000 0.014 0.000 0.000 -0.000 7.566 -0.006 -0.000 10.971 -0.009 -0.000 -0.000 0.009 -0.006 7.584 0.014 -0.009 10.998 -0.000 -0.000 10.958 -0.000 0.014 15.109 0.000 0.021 0.000 0.000 -0.000 10.971 -0.009 0.000 15.127 -0.015 -0.000 -0.000 0.014 -0.009 10.998 0.021 -0.015 15.166 0.005 0.014 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.002 -0.004 0.000 0.000 0.000 0.000 0.000 0.000 -0.004 -0.011 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.007 0.017 0.000 -0.000 -0.000 0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 2.439 -0.173 0.000 0.000 0.000 0.000 0.000 0.000 0.087 -0.010 -0.013 -0.006 0.145 -0.173 0.014 0.000 0.000 0.000 0.000 0.000 0.000 -0.007 0.001 0.001 0.001 -0.011 0.000 0.000 0.294 -0.002 0.033 -0.030 0.001 -0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.002 0.354 -0.003 0.001 -0.037 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.033 -0.003 0.422 -0.005 -0.000 -0.044 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.030 0.001 -0.005 0.003 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.037 -0.000 -0.000 0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.005 -0.000 -0.044 0.001 0.000 0.005 0.000 0.000 0.000 0.000 0.000 0.087 -0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.115 0.049 -0.009 0.037 -0.041 -0.010 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.049 0.150 -0.065 0.017 0.007 -0.013 0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.009 -0.065 0.126 0.028 -0.064 -0.006 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.037 0.017 0.028 0.115 -0.068 0.145 -0.011 0.000 0.000 0.000 0.000 0.000 0.000 -0.041 0.007 -0.064 -0.068 0.154 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2333950 Edisp (eV): -4.16943 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 378.27590 378.27590 378.27590 Ewald -3449.72730 -3000.44046 -2749.73808 0.00000 0.00000 857.87786 Hartree 2710.51310 3011.33297 3286.85201 -0.00002 -0.00003 605.54818 E(xc) -1419.86436 -1415.97845 -1417.53603 0.00026 0.00002 4.17220 Local -3687.23815 -4386.55141 -4947.88189 0.00245 0.00007 -1435.34381 n-local -637.18820 -628.46500 -639.67586 -0.09201 0.03159 -3.57152 augment 183.05279 174.44287 180.29939 -0.00080 -0.00023 -5.90498 Kinetic 5976.02113 5874.79738 5931.15550 0.27012 -0.05734 -94.20973 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -5.14308 -5.59295 -5.50304 0.00000 0.00000 -0.34715 ------------------------------------------------------------------------------------- Total 48.70184 1.82086 16.24789 0.00000 0.00000 -71.77895 in kB 74.75155 2.79481 24.93859 0.00000 0.00000 -110.17218 external pressure = 34.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1043.84 direct lattice vectors reciprocal lattice vectors 10.655600862 0.000000000 0.184512829 0.093621255 -0.128879631 0.013057479 5.327800431 3.879589017 0.092256415 0.000000000 0.257759262 0.000000000 -3.513252267 0.000000000 25.189785002 -0.000685767 0.000000000 0.039602987 length of vectors 10.657198258 6.591295746 25.433603951 0.159829273 0.257759262 0.039608924 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.388E-13 0.361E-13 0.595E-13 0.146E-13 0.256E-14 0.324E-13 0.568E-28 0.000E+00 0.177E-27 -.325E-13 -.991E-14 -.594E-13 -.974E-13 -.626E-13 -.399E-13 0.649E-14 0.180E-13 -.844E-14 0.126E-27 0.000E+00 0.000E+00 0.390E-13 0.286E-13 -.590E-12 -.334E-04 -.241E+02 -.143E-04 -.283E-11 0.242E+02 0.220E-11 -.453E-15 0.265E+02 -.141E-16 0.109E-06 -.112E+00 -.990E-06 0.334E-04 0.241E+02 0.143E-04 0.286E-11 -.242E+02 -.222E-11 -.257E-15 -.265E+02 -.455E-17 -.109E-06 0.112E+00 0.990E-06 -.157E+02 0.591E+01 -.378E+02 0.140E+02 -.758E+01 0.418E+02 0.686E+00 -.542E+00 -.125E+01 0.130E-02 0.268E-01 0.442E+00 0.157E+02 0.591E+01 0.378E+02 -.140E+02 -.758E+01 -.418E+02 -.686E+00 -.542E+00 0.125E+01 -.130E-02 0.268E-01 -.442E+00 0.157E+02 -.591E+01 0.378E+02 -.140E+02 0.758E+01 -.418E+02 -.686E+00 0.542E+00 0.125E+01 -.130E-02 -.268E-01 -.442E+00 -.157E+02 -.591E+01 -.378E+02 0.140E+02 0.758E+01 0.418E+02 0.686E+00 0.542E+00 -.125E+01 0.130E-02 -.268E-01 0.442E+00 0.117E+03 -.151E+03 -.592E+02 -.134E+03 0.170E+03 0.608E+02 0.152E+02 -.183E+02 -.106E+01 -.200E-01 0.377E-01 0.493E+00 -.117E+03 -.151E+03 0.592E+02 0.134E+03 0.170E+03 -.608E+02 -.152E+02 -.183E+02 0.106E+01 0.200E-01 0.377E-01 -.493E+00 -.117E+03 0.151E+03 0.592E+02 0.134E+03 -.170E+03 -.608E+02 -.152E+02 0.183E+02 0.106E+01 0.200E-01 -.377E-01 -.493E+00 0.117E+03 0.151E+03 -.592E+02 -.134E+03 -.170E+03 0.608E+02 0.152E+02 0.183E+02 -.106E+01 -.200E-01 -.377E-01 0.493E+00 -.156E+03 -.775E+01 -.127E+03 0.172E+03 0.402E+01 0.144E+03 -.149E+02 0.402E+01 -.164E+02 0.363E-01 0.959E-01 0.433E+00 0.156E+03 -.775E+01 0.127E+03 -.172E+03 0.402E+01 -.144E+03 0.149E+02 0.402E+01 0.164E+02 -.363E-01 0.959E-01 -.433E+00 0.156E+03 0.775E+01 0.127E+03 -.172E+03 -.402E+01 -.144E+03 0.149E+02 -.402E+01 0.164E+02 -.363E-01 -.959E-01 -.433E+00 -.156E+03 0.775E+01 -.127E+03 0.172E+03 -.402E+01 0.144E+03 -.149E+02 -.402E+01 -.164E+02 0.363E-01 -.959E-01 0.433E+00 -.114E+03 -.486E+02 0.187E+03 0.121E+03 0.533E+02 -.218E+03 -.636E+01 -.392E+01 0.300E+02 0.457E-01 0.121E-01 0.291E+00 0.114E+03 -.486E+02 -.187E+03 -.121E+03 0.533E+02 0.218E+03 0.636E+01 -.392E+01 -.300E+02 -.457E-01 0.121E-01 -.291E+00 0.114E+03 0.486E+02 -.187E+03 -.121E+03 -.533E+02 0.218E+03 0.636E+01 0.392E+01 -.300E+02 -.457E-01 -.121E-01 -.291E+00 -.114E+03 0.486E+02 0.187E+03 0.121E+03 -.533E+02 -.218E+03 -.636E+01 0.392E+01 0.300E+02 0.457E-01 -.121E-01 0.291E+00 0.100E+03 0.187E+03 -.122E+02 -.113E+03 -.209E+03 0.133E+02 0.137E+02 0.234E+02 -.264E+01 -.688E-01 -.217E-01 0.489E+00 -.100E+03 0.187E+03 0.122E+02 0.113E+03 -.209E+03 -.133E+02 -.137E+02 0.234E+02 0.264E+01 0.688E-01 -.217E-01 -.489E+00 -.100E+03 -.187E+03 0.122E+02 0.113E+03 0.209E+03 -.133E+02 -.137E+02 -.234E+02 0.264E+01 0.688E-01 0.217E-01 -.489E+00 0.100E+03 -.187E+03 -.122E+02 -.113E+03 0.209E+03 0.133E+02 0.137E+02 -.234E+02 -.264E+01 -.688E-01 0.217E-01 0.489E+00 -.556E+02 -.200E+03 -.774E+02 0.615E+02 0.209E+03 0.749E+02 -.184E+01 -.128E+01 0.975E+01 0.114E-01 0.168E+00 0.255E+00 0.556E+02 -.200E+03 0.774E+02 -.615E+02 0.209E+03 -.749E+02 0.184E+01 -.128E+01 -.975E+01 -.114E-01 0.168E+00 -.255E+00 0.556E+02 0.200E+03 0.774E+02 -.615E+02 -.209E+03 -.749E+02 0.184E+01 0.128E+01 -.975E+01 -.114E-01 -.168E+00 -.255E+00 -.556E+02 0.200E+03 -.774E+02 0.615E+02 -.209E+03 0.749E+02 -.184E+01 0.128E+01 0.975E+01 0.114E-01 -.168E+00 0.255E+00 0.769E+01 0.111E+03 -.159E+03 -.123E+02 -.108E+03 0.165E+03 0.723E+01 -.104E+02 0.290E+01 0.623E-01 -.119E+00 0.413E+00 -.769E+01 0.111E+03 0.159E+03 0.123E+02 -.108E+03 -.165E+03 -.723E+01 -.104E+02 -.290E+01 -.623E-01 -.119E+00 -.413E+00 -.769E+01 -.111E+03 0.159E+03 0.123E+02 0.108E+03 -.165E+03 -.723E+01 0.104E+02 -.290E+01 -.623E-01 0.119E+00 -.413E+00 0.769E+01 -.111E+03 -.159E+03 -.123E+02 0.108E+03 0.165E+03 0.723E+01 0.104E+02 0.290E+01 0.623E-01 0.119E+00 0.413E+00 0.196E+03 -.578E+02 -.923E+02 -.204E+03 0.564E+02 0.980E+02 -.573E+01 0.478E+01 -.255E+01 -.848E-01 0.104E+00 0.930E-01 -.196E+03 -.578E+02 0.923E+02 0.204E+03 0.564E+02 -.980E+02 0.573E+01 0.478E+01 0.255E+01 0.848E-01 0.104E+00 -.930E-01 -.196E+03 0.578E+02 0.923E+02 0.204E+03 -.564E+02 -.980E+02 0.573E+01 -.478E+01 0.255E+01 0.848E-01 -.104E+00 -.930E-01 0.196E+03 0.578E+02 -.923E+02 -.204E+03 -.564E+02 0.980E+02 -.573E+01 -.478E+01 -.255E+01 -.848E-01 -.104E+00 0.930E-01 0.127E+03 -.128E+03 -.510E+02 -.125E+03 0.128E+03 0.490E+02 -.960E+01 0.854E+01 0.584E+01 0.546E-01 -.297E+00 -.300E-01 -.127E+03 -.128E+03 0.510E+02 0.125E+03 0.128E+03 -.490E+02 0.960E+01 0.854E+01 -.584E+01 -.546E-01 -.297E+00 0.300E-01 -.127E+03 0.128E+03 0.510E+02 0.125E+03 -.128E+03 -.490E+02 0.960E+01 -.854E+01 -.584E+01 -.546E-01 0.297E+00 0.300E-01 0.127E+03 0.128E+03 -.510E+02 -.125E+03 -.128E+03 0.490E+02 -.960E+01 -.854E+01 0.584E+01 0.546E-01 0.297E+00 -.300E-01 0.137E+03 0.145E+03 -.113E+03 -.152E+03 -.159E+03 0.128E+03 -.108E+01 -.539E+01 -.739E+00 0.258E+00 -.152E-02 -.408E+00 -.137E+03 0.145E+03 0.113E+03 0.152E+03 -.159E+03 -.128E+03 0.108E+01 -.539E+01 0.739E+00 -.258E+00 -.152E-02 0.408E+00 -.137E+03 -.145E+03 0.113E+03 0.152E+03 0.159E+03 -.128E+03 0.108E+01 0.539E+01 0.739E+00 -.258E+00 0.152E-02 0.408E+00 0.137E+03 -.145E+03 -.113E+03 -.152E+03 0.159E+03 0.128E+03 -.108E+01 0.539E+01 -.739E+00 0.258E+00 0.152E-02 -.408E+00 0.126E+03 0.231E+02 0.158E+03 -.130E+03 -.253E+02 -.155E+03 -.201E+01 0.254E+01 -.141E+02 0.290E+00 -.231E+00 0.600E+00 -.126E+03 0.231E+02 -.158E+03 0.130E+03 -.253E+02 0.155E+03 0.201E+01 0.254E+01 0.141E+02 -.290E+00 -.231E+00 -.600E+00 -.126E+03 -.231E+02 -.158E+03 0.130E+03 0.253E+02 0.155E+03 0.201E+01 -.254E+01 0.141E+02 -.290E+00 0.231E+00 -.600E+00 0.126E+03 -.231E+02 0.158E+03 -.130E+03 0.253E+02 -.155E+03 -.201E+01 -.254E+01 -.141E+02 0.290E+00 0.231E+00 0.600E+00 0.338E+01 -.290E+02 -.107E+02 -.458E+01 0.286E+02 0.783E+01 -.168E+00 -.171E+00 -.493E+00 0.773E-02 0.902E-02 0.823E-01 -.338E+01 -.290E+02 0.107E+02 0.458E+01 0.286E+02 -.783E+01 0.168E+00 -.171E+00 0.493E+00 -.773E-02 0.903E-02 -.823E-01 -.338E+01 0.290E+02 0.107E+02 0.458E+01 -.286E+02 -.783E+01 0.168E+00 0.171E+00 0.493E+00 -.773E-02 -.902E-02 -.823E-01 0.338E+01 0.290E+02 -.107E+02 -.458E+01 -.286E+02 0.783E+01 -.168E+00 0.171E+00 -.493E+00 0.773E-02 -.903E-02 0.823E-01 -.368E+02 0.641E+01 0.628E+01 0.379E+02 -.806E+01 -.751E+01 -.669E+00 0.412E+00 0.979E-01 0.474E-03 0.152E-01 0.503E-01 0.368E+02 0.641E+01 -.628E+01 -.379E+02 -.806E+01 0.751E+01 0.669E+00 0.412E+00 -.979E-01 -.474E-03 0.152E-01 -.503E-01 0.368E+02 -.641E+01 -.628E+01 -.379E+02 0.806E+01 0.751E+01 0.669E+00 -.412E+00 -.979E-01 -.474E-03 -.152E-01 -.503E-01 -.368E+02 -.641E+01 0.628E+01 0.379E+02 0.806E+01 -.751E+01 -.669E+00 -.412E+00 0.979E-01 0.474E-03 -.152E-01 0.503E-01 -.215E+02 -.206E+02 0.208E+01 0.222E+02 0.230E+02 -.275E+01 -.386E+00 -.771E+00 0.868E-01 0.722E-03 -.151E-01 0.601E-01 0.215E+02 -.206E+02 -.208E+01 -.222E+02 0.230E+02 0.275E+01 0.386E+00 -.771E+00 -.868E-01 -.723E-03 -.151E-01 -.601E-01 0.215E+02 0.206E+02 -.208E+01 -.222E+02 -.230E+02 0.275E+01 0.386E+00 0.771E+00 -.868E-01 -.722E-03 0.151E-01 -.601E-01 -.215E+02 0.206E+02 0.208E+01 0.222E+02 -.230E+02 -.275E+01 -.386E+00 0.771E+00 0.868E-01 0.723E-03 0.151E-01 0.601E-01 0.914E+01 0.230E+02 -.119E+02 -.112E+02 -.215E+02 0.100E+02 -.385E+00 0.408E+00 -.546E+00 0.266E-02 -.132E-01 0.955E-01 -.914E+01 0.230E+02 0.119E+02 0.112E+02 -.215E+02 -.100E+02 0.385E+00 0.408E+00 0.546E+00 -.266E-02 -.132E-01 -.955E-01 -.914E+01 -.230E+02 0.119E+02 0.112E+02 0.215E+02 -.100E+02 0.385E+00 -.408E+00 0.546E+00 -.266E-02 0.132E-01 -.955E-01 0.914E+01 -.230E+02 -.119E+02 -.112E+02 0.215E+02 0.100E+02 -.385E+00 -.408E+00 -.546E+00 0.266E-02 0.132E-01 0.955E-01 0.154E+02 0.106E+02 0.121E+02 -.143E+02 -.122E+02 -.131E+02 0.187E+00 -.881E-01 0.148E+00 -.160E-01 0.132E-01 0.634E-01 -.154E+02 0.106E+02 -.121E+02 0.143E+02 -.122E+02 0.131E+02 -.187E+00 -.881E-01 -.148E+00 0.160E-01 0.132E-01 -.634E-01 -.154E+02 -.106E+02 -.121E+02 0.143E+02 0.122E+02 0.131E+02 -.187E+00 0.881E-01 -.148E+00 0.160E-01 -.132E-01 -.634E-01 0.154E+02 -.106E+02 0.121E+02 -.143E+02 0.122E+02 -.131E+02 0.187E+00 0.881E-01 0.148E+00 -.160E-01 -.132E-01 0.634E-01 0.151E+02 -.417E+00 -.227E+02 -.127E+02 0.316E+00 0.241E+02 0.336E+00 0.760E-01 -.246E-01 -.289E-01 0.241E-03 -.192E-01 -.151E+02 -.417E+00 0.227E+02 0.127E+02 0.316E+00 -.241E+02 -.336E+00 0.760E-01 0.246E-01 0.289E-01 0.241E-03 0.192E-01 -.151E+02 0.417E+00 0.227E+02 0.127E+02 -.316E+00 -.241E+02 -.336E+00 -.760E-01 0.246E-01 0.289E-01 -.241E-03 0.192E-01 0.151E+02 0.417E+00 -.227E+02 -.127E+02 -.316E+00 0.241E+02 0.336E+00 -.760E-01 -.246E-01 -.289E-01 -.241E-03 -.192E-01 -.116E+02 0.120E+00 0.157E+02 0.123E+02 0.507E-01 -.163E+02 -.518E+00 0.211E+00 0.542E+00 0.210E-01 -.225E-01 -.783E-01 0.116E+02 0.120E+00 -.157E+02 -.123E+02 0.507E-01 0.163E+02 0.518E+00 0.211E+00 -.542E+00 -.210E-01 -.225E-01 0.783E-01 0.116E+02 -.120E+00 -.157E+02 -.123E+02 -.507E-01 0.163E+02 0.518E+00 -.211E+00 -.542E+00 -.210E-01 0.225E-01 0.783E-01 -.116E+02 -.120E+00 0.157E+02 0.123E+02 -.507E-01 -.163E+02 -.518E+00 -.211E+00 0.542E+00 0.210E-01 0.225E-01 -.783E-01 0.172E+02 -.564E+01 -.264E+01 -.172E+02 0.411E+01 0.121E+01 0.596E-01 -.114E+00 -.185E+00 -.278E-02 -.130E-01 -.541E-01 -.172E+02 -.564E+01 0.264E+01 0.172E+02 0.411E+01 -.121E+01 -.596E-01 -.114E+00 0.185E+00 0.278E-02 -.130E-01 0.541E-01 -.172E+02 0.564E+01 0.264E+01 0.172E+02 -.411E+01 -.121E+01 -.596E-01 0.114E+00 0.185E+00 0.278E-02 0.130E-01 0.541E-01 0.172E+02 0.564E+01 -.264E+01 -.172E+02 -.411E+01 0.121E+01 0.596E-01 0.114E+00 -.185E+00 -.278E-02 0.130E-01 -.541E-01 0.251E+02 -.100E+02 0.131E+02 -.247E+02 0.117E+02 -.135E+02 0.481E+00 -.517E+00 0.405E+00 0.687E-02 0.706E-01 -.794E-01 -.251E+02 -.100E+02 -.131E+02 0.247E+02 0.117E+02 0.135E+02 -.481E+00 -.517E+00 -.405E+00 -.687E-02 0.706E-01 0.794E-01 -.251E+02 0.100E+02 -.131E+02 0.247E+02 -.117E+02 0.135E+02 -.481E+00 0.517E+00 -.405E+00 -.687E-02 -.706E-01 0.794E-01 0.251E+02 0.100E+02 0.131E+02 -.247E+02 -.117E+02 -.135E+02 0.481E+00 0.517E+00 0.405E+00 0.687E-02 -.706E-01 -.794E-01 -.256E+02 -.113E+02 -.770E+01 0.240E+02 0.106E+02 0.697E+01 -.873E+00 -.377E+00 -.384E+00 0.311E-01 0.613E-02 -.629E-02 0.256E+02 -.113E+02 0.770E+01 -.240E+02 0.106E+02 -.697E+01 0.873E+00 -.377E+00 0.384E+00 -.311E-01 0.613E-02 0.629E-02 0.256E+02 0.113E+02 0.770E+01 -.240E+02 -.106E+02 -.697E+01 0.873E+00 0.377E+00 0.384E+00 -.311E-01 -.613E-02 0.629E-02 -.256E+02 0.113E+02 -.770E+01 0.240E+02 -.106E+02 0.697E+01 -.873E+00 0.377E+00 -.384E+00 0.311E-01 -.613E-02 -.629E-02 0.498E+01 -.159E+02 0.109E+02 -.427E+01 0.176E+02 -.920E+01 -.209E-01 0.447E-01 0.268E+00 0.180E-01 0.912E-03 0.931E-01 -.498E+01 -.159E+02 -.109E+02 0.427E+01 0.176E+02 0.920E+01 0.209E-01 0.447E-01 -.268E+00 -.180E-01 0.912E-03 -.931E-01 -.498E+01 0.159E+02 -.109E+02 0.427E+01 -.176E+02 0.920E+01 0.209E-01 -.447E-01 -.268E+00 -.180E-01 -.912E-03 -.931E-01 0.498E+01 0.159E+02 0.109E+02 -.427E+01 -.176E+02 -.920E+01 -.209E-01 -.447E-01 0.268E+00 0.180E-01 -.912E-03 0.931E-01 0.125E+02 0.964E+01 0.182E+02 -.117E+02 -.112E+02 -.159E+02 0.178E+00 -.379E+00 0.741E+00 -.177E-02 -.504E-02 0.816E-01 -.125E+02 0.964E+01 -.182E+02 0.117E+02 -.112E+02 0.159E+02 -.178E+00 -.379E+00 -.741E+00 0.177E-02 -.504E-02 -.816E-01 -.125E+02 -.964E+01 -.182E+02 0.117E+02 0.112E+02 0.159E+02 -.178E+00 0.379E+00 -.741E+00 0.177E-02 0.504E-02 -.816E-01 0.125E+02 -.964E+01 0.182E+02 -.117E+02 0.112E+02 -.159E+02 0.178E+00 0.379E+00 0.741E+00 -.177E-02 0.504E-02 0.816E-01 ----------------------------------------------------------------------------------------------- 0.625E-10 0.280E-10 -.906E-10 0.204E-12 0.167E-12 -.959E-13 -.502E-14 0.150E-14 -.178E-14 -.667E-12 -.718E-12 0.119E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 -1.75663 0.00000 12.59489 0.000000 -0.000000 0.000000 4.44949 3.41331 6.38970 -0.000000 26.440706 -0.000000 8.02066 0.46627 19.07685 0.000000 -26.440706 0.000000 8.83159 3.47284 3.24779 -0.991689 -2.205677 3.192306 10.72299 3.47284 9.71613 0.991689 -2.205677 -3.192306 3.63856 0.40674 22.21877 0.991689 2.205677 -3.192306 1.74716 0.40674 15.75042 -0.991689 2.205677 3.192306 2.42751 0.74972 3.48660 -1.261329 1.079650 1.034837 6.47147 0.74972 9.29280 1.261329 1.079650 -1.034837 10.04264 3.12987 21.97995 1.261329 -1.079650 -1.034837 5.99868 3.12987 16.17375 -1.261329 -1.079650 1.034837 9.97751 3.42111 4.40451 0.697309 0.373233 0.420890 9.57706 3.42111 8.55941 -0.697309 0.373233 -0.420890 2.49263 0.45848 21.06205 -0.697309 -0.373233 -0.420890 2.89309 0.45848 16.90715 0.697309 -0.373233 0.420890 9.47244 3.79612 1.86550 1.607633 0.769471 -1.442251 10.08213 3.79612 11.09842 -1.607633 0.769471 1.442251 2.99771 0.08347 23.60105 -1.607633 -0.769471 1.442251 2.38801 0.08347 14.36814 1.607633 -0.769471 -1.442251 8.08121 2.01764 3.14826 0.638191 0.878568 -1.001839 11.47336 2.01764 9.81566 -0.638191 0.878568 1.001839 4.38893 1.86195 22.31829 -0.638191 -0.878568 1.001839 0.99679 1.86195 15.65090 0.638191 -0.878568 -1.001839 11.54204 1.22620 0.91060 4.096647 8.220297 7.438396 8.01254 1.22620 12.05332 -4.096647 8.220297 -7.438396 0.92811 2.65339 24.55595 -4.096647 -8.220297 -7.438396 4.45761 2.65339 13.41324 4.096647 -8.220297 7.438396 5.45522 3.11812 1.59031 2.687793 -7.776817 9.330002 3.44375 3.11812 11.18910 -2.687793 -7.776817 -9.330002 7.01493 0.76147 23.87625 -2.687793 7.776817 -9.330002 9.02640 0.76147 14.27746 2.687793 7.776817 9.330002 9.11100 0.14199 0.63677 -14.174312 3.448501 3.234511 -0.21202 0.14199 12.14263 14.174312 3.448501 -3.234511 -1.96865 -0.14199 24.73753 14.174312 -3.448501 -3.234511 7.35437 -0.14199 13.23166 -14.174312 -3.448501 3.234511 8.71855 1.00409 6.70415 -6.964093 7.420154 3.770122 10.83603 1.00409 6.25976 6.964093 7.420154 -3.770122 3.75160 2.87550 18.76240 6.964093 -7.420154 -3.770122 1.63412 2.87550 19.20679 -6.964093 -7.420154 3.770122 3.66905 2.50702 7.12667 -15.486274 -19.727532 14.021902 5.22992 2.50702 5.65273 15.486274 -19.727532 -14.021902 8.80110 1.37257 18.33988 15.486274 19.727532 -14.021902 7.24023 1.37257 19.81382 -15.486274 19.727532 14.021902 14.00118 3.52527 5.23137 -5.550547 0.156211 -10.566987 5.55340 3.52527 7.73255 5.550547 0.156211 10.566987 -1.53103 0.35432 20.23519 5.550547 -0.156211 10.566987 6.91675 0.35432 17.73401 -5.550547 -0.156211 -10.566987 1.52953 1.39129 2.24876 -1.378430 -0.642679 -3.248399 7.36945 1.39129 10.53065 1.378430 -0.642679 3.248399 0.28502 2.48830 23.03328 1.378430 0.642679 3.248399 5.10070 2.48830 14.93591 -1.378430 0.642679 -3.248399 10.59591 2.90840 1.73617 0.506740 -1.226785 -1.083338 8.95867 2.90840 11.22775 -0.506740 -1.226785 1.083338 1.87424 0.97118 23.73039 -0.506740 1.226785 1.083338 3.51148 0.97118 14.23880 0.506740 1.226785 -1.083338 4.78417 1.18326 1.79434 0.302273 1.558255 -0.541074 4.11481 1.18326 10.98506 -0.302273 1.558255 0.541074 7.68598 2.69633 23.67221 -0.302273 -1.558255 0.541074 8.35534 2.69633 14.48149 0.302273 -1.558255 -0.541074 6.53802 2.37406 2.51883 -2.509315 1.876714 -2.352883 2.36095 2.37406 10.26057 2.509315 1.876714 2.352883 5.93213 1.50553 22.94772 2.509315 -1.876714 2.352883 10.10920 1.50553 15.20598 -2.509315 -1.876714 -2.352883 8.27261 1.32962 1.70614 1.293212 -1.661680 -0.833983 0.62636 1.32962 11.07326 -1.293212 -1.661680 0.833983 4.19754 2.54997 23.76041 -1.293212 1.661680 0.833983 11.84379 2.54997 14.39329 1.293212 1.661680 -0.833983 7.48013 0.13969 -0.19935 2.785497 -0.021528 1.285715 1.41884 0.13969 12.97875 -2.785497 -0.021528 -1.285715 8.50327 3.73990 0.47611 -2.785497 0.021528 -1.285715 11.05131 3.73990 12.48780 2.785497 0.021528 1.285715 7.44452 0.56921 8.18234 0.205983 0.374225 -0.136245 1.45446 0.56921 4.59706 -0.205983 0.374225 0.136245 5.02563 3.31038 17.28421 -0.205983 -0.374225 0.136245 11.01569 3.31038 20.86949 0.205983 -0.374225 -0.136245 8.99443 2.22519 7.78518 0.015382 -1.677055 -1.674013 10.56015 2.22519 5.17874 -0.015382 -1.677055 1.674013 3.47572 1.65440 17.68138 -0.015382 1.677055 1.674013 1.91000 1.65440 20.28781 0.015382 1.677055 -1.674013 3.60275 0.66441 7.81835 0.877931 1.237925 -0.025497 5.29623 0.66441 4.96106 -0.877931 1.237925 0.025497 8.86740 3.21518 17.64821 -0.877931 -1.237925 0.025497 7.17392 3.21518 20.50550 0.877931 -1.237925 -0.025497 1.55522 1.56892 6.62169 -2.467699 -1.114457 -1.127324 7.34375 1.56892 6.15772 2.467699 -1.114457 1.127324 0.25933 2.31067 18.66035 2.467699 1.114457 1.127324 5.12640 2.31067 19.30884 -2.467699 1.114457 -1.127324 2.93079 2.22657 3.91600 0.707342 1.763061 2.055106 5.96819 2.22657 8.86340 -0.707342 1.763061 -2.055106 -1.11624 1.65301 21.36604 -0.707342 -1.763061 -2.055106 6.50196 1.65301 16.60315 0.707342 -1.763061 2.055106 8.33312 0.59706 3.93875 1.027961 -1.914810 3.179497 0.56585 0.59706 8.84066 -1.027961 -1.914810 -3.179497 4.13702 3.28253 21.52781 -1.027961 1.914810 -3.179497 11.90430 3.28253 16.62589 1.027961 1.914810 3.179497 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -306.6208908038 eV energy without entropy= -306.5351357407 energy(sigma->0) = -306.57801327 d Force = 0.5865150E+02[ 0.577E+02, 0.596E+02] d Energy = 0.5516054E+02 0.349E+01 d Force = 0.8530625E+03[ 0.715E+03, 0.992E+03] d Ewald = 0.9972609E+03-0.144E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7388533E+02 (-0.1111734E+04) number of electron 319.9999982 magnetization augmentation part 19.2700326 magnetization free energy = -0.376336556840E+03 energy without entropy= -0.376336556840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6317561E+02 (-0.8915118E+02) number of electron 319.9999978 magnetization augmentation part 24.3258550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6105 0.6105 free energy = -0.439512163391E+03 energy without entropy= -0.439512163391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1308108E+02 (-0.3235100E+01) number of electron 319.9999978 magnetization augmentation part 22.5595473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0859 0.8322 1.3397 free energy = -0.426431085475E+03 energy without entropy= -0.426431085475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1759774E+01 (-0.1662816E+01) number of electron 319.9999978 magnetization augmentation part 21.8748702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 2.1989 0.8886 0.8886 free energy = -0.424671311908E+03 energy without entropy= -0.424671311908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1338327E+00 (-0.7813620E-01) number of electron 319.9999978 magnetization augmentation part 22.0383100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 2.4906 0.8942 0.8942 0.9829 free energy = -0.424537479238E+03 energy without entropy= -0.424537479238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1372738E-01 (-0.2373691E-01) number of electron 319.9999978 magnetization augmentation part 21.9327011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 2.6938 1.3353 0.8400 0.8400 0.9255 free energy = -0.424523751854E+03 energy without entropy= -0.424523751854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8238604E-02 (-0.3452605E-02) number of electron 319.9999978 magnetization augmentation part 21.9611751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 3.2187 1.8651 0.9526 0.8643 0.8643 0.6743 free energy = -0.424515513250E+03 energy without entropy= -0.424515513250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1295993E-02 (-0.1164244E-02) number of electron 319.9999978 magnetization augmentation part 21.9704529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 2.5553 1.9175 1.1381 1.1381 0.8474 0.8474 0.7127 free energy = -0.424514217257E+03 energy without entropy= -0.424514217257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4607369E-03 (-0.3041160E-03) number of electron 319.9999978 magnetization augmentation part 21.9704529 magnetization free energy = -0.424513756520E+03 energy without entropy= -0.424513756520E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -37.3739 2 -37.3739 3 -37.4423 4 -37.4423 5 -97.5576 6 -97.5576 7 -97.5576 8 -97.5576 9 -77.2608 10 -77.2607 11 -77.2608 12 -77.2607 13 -76.9553 14 -76.9553 15 -76.9553 16 -76.9553 17 -77.7704 18 -77.7704 19 -77.7704 20 -77.7704 21 -76.9277 22 -76.9277 23 -76.9277 24 -76.9277 25 -75.1005 26 -75.1004 27 -75.1005 28 -75.1004 29 -74.8208 30 -74.8208 31 -74.8208 32 -74.8208 33 -75.2245 34 -75.2245 35 -75.2245 36 -75.2245 37 -76.0320 38 -76.0320 39 -76.0320 40 -76.0320 41 -74.4917 42 -74.4917 43 -74.4917 44 -74.4917 45 -75.2397 46 -75.2397 47 -75.2397 48 -75.2397 49 -37.6292 50 -37.6291 51 -37.6292 52 -37.6291 53 -37.7975 54 -37.7974 55 -37.7975 56 -37.7974 57 -37.5043 58 -37.5045 59 -37.5043 60 -37.5045 61 -37.4118 62 -37.4119 63 -37.4118 64 -37.4119 65 -37.5426 66 -37.5425 67 -37.5426 68 -37.5425 69 -37.6729 70 -37.6729 71 -37.6729 72 -37.6729 73 -38.0579 74 -38.0579 75 -38.0579 76 -38.0579 77 -38.0218 78 -38.0218 79 -38.0218 80 -38.0218 81 -37.2366 82 -37.2366 83 -37.2366 84 -37.2366 85 -37.1627 86 -37.1628 87 -37.1627 88 -37.1628 89 -37.6496 90 -37.6497 91 -37.6496 92 -37.6497 93 -37.6849 94 -37.6848 95 -37.6849 96 -37.6848 E-fermi : -0.3040 XC(G=0): -8.1494 alpha+bet : -6.1375 Fermi energy: -0.3039659142 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1267 2.00000 2 -25.1264 2.00000 3 -25.1259 2.00000 4 -25.1255 2.00000 5 -21.6344 2.00000 6 -21.6331 2.00000 7 -21.6318 2.00000 8 -21.6305 2.00000 9 -21.1287 2.00000 10 -21.1285 2.00000 11 -21.1275 2.00000 12 -21.1273 2.00000 13 -20.9243 2.00000 14 -20.9236 2.00000 15 -20.9225 2.00000 16 -20.9217 2.00000 17 -19.0035 2.00000 18 -19.0033 2.00000 19 -18.4556 2.00000 20 -18.4530 2.00000 21 -18.4421 2.00000 22 -18.4401 2.00000 23 -18.0768 2.00000 24 -18.0766 2.00000 25 -18.0746 2.00000 26 -18.0738 2.00000 27 -17.9008 2.00000 28 -17.9008 2.00000 29 -17.6205 2.00000 30 -17.6204 2.00000 31 -17.4155 2.00000 32 -17.4155 2.00000 33 -17.4128 2.00000 34 -17.4128 2.00000 35 -17.2984 2.00000 36 -17.2984 2.00000 37 -16.9519 2.00000 38 -16.9519 2.00000 39 -16.6235 2.00000 40 -16.6235 2.00000 41 -11.9792 2.00000 42 -11.9629 2.00000 43 -11.9590 2.00000 44 -11.9424 2.00000 45 -9.1746 2.00000 46 -9.1729 2.00000 47 -9.1612 2.00000 48 -9.1529 2.00000 49 -9.1486 2.00000 50 -9.1258 2.00000 51 -9.0979 2.00000 52 -9.0821 2.00000 53 -8.9189 2.00000 54 -8.9109 2.00000 55 -8.9004 2.00000 56 -8.8927 2.00000 57 -6.9048 2.00000 58 -6.8399 2.00000 59 -6.7209 2.00000 60 -6.7136 2.00000 61 -6.6851 2.00000 62 -6.6812 2.00000 63 -6.6474 2.00000 64 -6.5987 2.00000 65 -6.5500 2.00000 66 -6.5385 2.00000 67 -6.5040 2.00000 68 -6.4723 2.00000 69 -6.4317 2.00000 70 -6.3106 2.00000 71 -6.3036 2.00000 72 -6.2704 2.00000 73 -6.1311 2.00000 74 -6.1188 2.00000 75 -6.1070 2.00000 76 -6.0891 2.00000 77 -5.9711 2.00000 78 -5.9444 2.00000 79 -5.7901 2.00000 80 -5.7335 2.00000 81 -5.7261 2.00000 82 -5.5731 2.00000 83 -5.4094 2.00000 84 -5.3457 2.00000 85 -5.3096 2.00000 86 -5.3032 2.00000 87 -5.2035 2.00000 88 -5.1597 2.00000 89 -5.1412 2.00000 90 -5.0546 2.00000 91 -5.0150 2.00000 92 -4.9126 2.00000 93 -4.9100 2.00000 94 -4.8983 2.00000 95 -4.7332 2.00000 96 -4.7208 2.00000 97 -4.6856 2.00000 98 -4.6577 2.00000 99 -4.5467 2.00000 100 -4.5314 2.00000 101 -4.5119 2.00000 102 -4.5065 2.00000 103 -4.3900 2.00000 104 -4.3002 2.00000 105 -4.2699 2.00000 106 -4.1019 2.00000 107 -4.0732 2.00000 108 -3.9260 2.00000 109 -3.9022 2.00000 110 -3.8718 2.00000 111 -3.8691 2.00000 112 -3.8028 2.00000 113 -3.7665 2.00000 114 -3.7621 2.00000 115 -3.6941 2.00000 116 -3.6867 2.00000 117 -3.6266 2.00000 118 -3.5833 2.00000 119 -3.5729 2.00000 120 -3.5561 2.00000 121 -3.4439 2.00000 122 -3.4136 2.00000 123 -3.3920 2.00000 124 -3.3387 2.00000 125 -3.2643 2.00000 126 -3.1704 2.00000 127 -3.0619 2.00000 128 -3.0526 2.00000 129 -2.9151 2.00000 130 -2.8645 2.00000 131 -2.8582 2.00000 132 -2.8357 2.00000 133 -2.7958 2.00000 134 -2.7780 2.00000 135 -2.7624 2.00000 136 -2.7401 2.00000 137 -2.5152 2.00000 138 -2.5022 2.00000 139 -2.2896 2.00000 140 -2.2685 2.00000 141 -2.2424 2.00000 142 -2.2025 2.00000 143 -1.9536 2.00000 144 -1.9312 2.00000 145 -1.7272 2.00000 146 -1.7125 2.00000 147 -1.6218 2.00000 148 -1.5837 2.00000 149 -1.5827 2.00000 150 -1.5508 2.00000 151 -1.5446 2.00000 152 -1.5405 2.00000 153 -1.2854 2.00000 154 -1.2718 2.00000 155 -1.1452 2.00000 156 -1.1418 2.00000 157 -0.7759 2.00000 158 -0.7726 2.00000 159 -0.5506 2.00000 160 -0.5435 2.00000 161 1.0851 0.00000 162 1.4576 0.00000 163 1.5453 0.00000 164 2.3189 0.00000 165 2.3340 0.00000 166 2.8376 0.00000 167 2.9034 0.00000 168 2.9287 0.00000 169 3.2455 0.00000 170 3.3407 0.00000 171 3.4275 0.00000 172 3.4548 0.00000 173 3.4890 0.00000 174 3.5754 0.00000 175 3.6333 0.00000 176 3.7013 0.00000 177 3.7483 0.00000 178 3.8102 0.00000 179 3.8398 0.00000 180 3.8823 0.00000 181 4.0725 0.00000 182 4.0976 0.00000 183 4.1084 0.00000 184 4.2136 0.00000 185 4.3419 0.00000 186 4.3484 0.00000 187 4.3728 0.00000 188 4.4743 0.00000 189 4.8709 0.00000 190 4.8723 0.00000 191 4.8763 0.00000 192 4.9397 0.00000 193 5.0304 0.00000 194 5.0376 0.00000 195 5.0637 0.00000 196 5.1177 0.00000 197 5.2908 0.00000 198 5.3262 0.00000 199 5.3406 0.00000 200 5.4046 0.00000 201 5.5967 0.00000 202 5.6239 0.00000 203 5.6488 0.00000 204 5.6994 0.00000 205 6.0024 0.00000 206 6.0154 0.00000 207 6.0215 0.00000 208 6.0482 0.00000 209 6.2479 0.00000 210 6.2692 0.00000 211 6.3247 0.00000 212 6.3637 0.00000 213 6.5446 0.00000 214 6.5551 0.00000 215 6.5795 0.00000 216 6.5966 0.00000 217 6.7861 0.00000 218 6.8230 0.00000 219 6.8337 0.00000 220 6.8358 0.00000 221 7.0535 0.00000 222 7.1038 0.00000 223 7.1274 0.00000 224 7.1576 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -25.1253 2.00000 2 -25.1250 2.00000 3 -25.1248 2.00000 4 -25.1243 2.00000 5 -21.6345 2.00000 6 -21.6327 2.00000 7 -21.6315 2.00000 8 -21.6299 2.00000 9 -21.1392 2.00000 10 -21.1386 2.00000 11 -21.1300 2.00000 12 -21.1294 2.00000 13 -20.9283 2.00000 14 -20.9275 2.00000 15 -20.9230 2.00000 16 -20.9224 2.00000 17 -18.9849 2.00000 18 -18.9849 2.00000 19 -18.4637 2.00000 20 -18.4633 2.00000 21 -18.4278 2.00000 22 -18.4271 2.00000 23 -18.0830 2.00000 24 -18.0828 2.00000 25 -18.0609 2.00000 26 -18.0606 2.00000 27 -17.9207 2.00000 28 -17.9192 2.00000 29 -17.6197 2.00000 30 -17.6086 2.00000 31 -17.4296 2.00000 32 -17.4276 2.00000 33 -17.4068 2.00000 34 -17.3976 2.00000 35 -17.2990 2.00000 36 -17.2907 2.00000 37 -16.9612 2.00000 38 -16.9611 2.00000 39 -16.6183 2.00000 40 -16.6183 2.00000 41 -11.9719 2.00000 42 -11.9664 2.00000 43 -11.9619 2.00000 44 -11.9552 2.00000 45 -9.1702 2.00000 46 -9.1661 2.00000 47 -9.1483 2.00000 48 -9.1403 2.00000 49 -9.1188 2.00000 50 -9.0865 2.00000 51 -9.0733 2.00000 52 -9.0531 2.00000 53 -8.9444 2.00000 54 -8.9190 2.00000 55 -8.9139 2.00000 56 -8.9110 2.00000 57 -6.9644 2.00000 58 -6.9370 2.00000 59 -6.8453 2.00000 60 -6.8093 2.00000 61 -6.7174 2.00000 62 -6.6972 2.00000 63 -6.6479 2.00000 64 -6.6176 2.00000 65 -6.5675 2.00000 66 -6.4881 2.00000 67 -6.4631 2.00000 68 -6.4366 2.00000 69 -6.3652 2.00000 70 -6.3321 2.00000 71 -6.2956 2.00000 72 -6.1801 2.00000 73 -6.1102 2.00000 74 -6.0725 2.00000 75 -6.0588 2.00000 76 -6.0007 2.00000 77 -5.9025 2.00000 78 -5.8726 2.00000 79 -5.7726 2.00000 80 -5.7347 2.00000 81 -5.6096 2.00000 82 -5.5708 2.00000 83 -5.4844 2.00000 84 -5.4302 2.00000 85 -5.3655 2.00000 86 -5.2830 2.00000 87 -5.1951 2.00000 88 -5.1582 2.00000 89 -5.0781 2.00000 90 -5.0218 2.00000 91 -4.9707 2.00000 92 -4.9280 2.00000 93 -4.8098 2.00000 94 -4.7894 2.00000 95 -4.7745 2.00000 96 -4.7509 2.00000 97 -4.6992 2.00000 98 -4.6545 2.00000 99 -4.5463 2.00000 100 -4.4793 2.00000 101 -4.4515 2.00000 102 -4.3955 2.00000 103 -4.3491 2.00000 104 -4.3381 2.00000 105 -4.2902 2.00000 106 -4.1583 2.00000 107 -4.1419 2.00000 108 -4.1043 2.00000 109 -3.9920 2.00000 110 -3.9362 2.00000 111 -3.8986 2.00000 112 -3.8489 2.00000 113 -3.8049 2.00000 114 -3.7468 2.00000 115 -3.6986 2.00000 116 -3.6426 2.00000 117 -3.6016 2.00000 118 -3.5640 2.00000 119 -3.5469 2.00000 120 -3.4698 2.00000 121 -3.4477 2.00000 122 -3.3978 2.00000 123 -3.3329 2.00000 124 -3.2839 2.00000 125 -3.2639 2.00000 126 -3.2081 2.00000 127 -3.1583 2.00000 128 -3.1156 2.00000 129 -3.0049 2.00000 130 -3.0003 2.00000 131 -2.9405 2.00000 132 -2.9230 2.00000 133 -2.8672 2.00000 134 -2.8295 2.00000 135 -2.7770 2.00000 136 -2.7305 2.00000 137 -2.5449 2.00000 138 -2.5341 2.00000 139 -2.3387 2.00000 140 -2.3271 2.00000 141 -2.2470 2.00000 142 -2.1637 2.00000 143 -1.9471 2.00000 144 -1.9224 2.00000 145 -1.8484 2.00000 146 -1.7612 2.00000 147 -1.7124 2.00000 148 -1.6977 2.00000 149 -1.6518 2.00000 150 -1.5559 2.00000 151 -1.5293 2.00000 152 -1.5103 2.00000 153 -1.3063 2.00000 154 -1.2390 2.00000 155 -1.1051 2.00000 156 -1.1021 2.00000 157 -0.8252 2.00000 158 -0.7345 2.00000 159 -0.5583 2.00000 160 -0.5565 2.00000 161 1.8004 0.00000 162 1.9889 0.00000 163 2.0983 0.00000 164 2.4613 0.00000 165 2.5235 0.00000 166 2.7210 0.00000 167 2.8640 0.00000 168 2.9499 0.00000 169 3.1929 0.00000 170 3.3133 0.00000 171 3.3312 0.00000 172 3.4059 0.00000 173 3.4627 0.00000 174 3.5526 0.00000 175 3.5913 0.00000 176 3.6690 0.00000 177 3.7912 0.00000 178 3.8086 0.00000 179 3.9263 0.00000 180 3.9547 0.00000 181 3.9922 0.00000 182 4.0587 0.00000 183 4.0934 0.00000 184 4.1791 0.00000 185 4.3085 0.00000 186 4.3532 0.00000 187 4.4664 0.00000 188 4.5421 0.00000 189 4.6328 0.00000 190 4.6666 0.00000 191 4.7717 0.00000 192 4.8298 0.00000 193 4.8911 0.00000 194 4.9895 0.00000 195 5.0090 0.00000 196 5.0647 0.00000 197 5.0912 0.00000 198 5.1564 0.00000 199 5.2039 0.00000 200 5.2524 0.00000 201 5.4807 0.00000 202 5.6058 0.00000 203 5.6737 0.00000 204 5.7263 0.00000 205 5.7435 0.00000 206 5.9863 0.00000 207 6.0374 0.00000 208 6.0858 0.00000 209 6.0985 0.00000 210 6.2331 0.00000 211 6.2836 0.00000 212 6.3093 0.00000 213 6.4459 0.00000 214 6.4778 0.00000 215 6.6006 0.00000 216 6.6956 0.00000 217 6.7360 0.00000 218 6.7717 0.00000 219 6.8502 0.00000 220 6.9097 0.00000 221 7.1559 0.00000 222 7.1734 0.00000 223 7.1905 0.00000 224 7.2470 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -25.1249 2.00000 2 -25.1246 2.00000 3 -25.1243 2.00000 4 -25.1240 2.00000 5 -21.6338 2.00000 6 -21.6331 2.00000 7 -21.6310 2.00000 8 -21.6303 2.00000 9 -21.1379 2.00000 10 -21.1373 2.00000 11 -21.1356 2.00000 12 -21.1350 2.00000 13 -20.9273 2.00000 14 -20.9266 2.00000 15 -20.9255 2.00000 16 -20.9248 2.00000 17 -18.9791 2.00000 18 -18.9790 2.00000 19 -18.4659 2.00000 20 -18.4657 2.00000 21 -18.4226 2.00000 22 -18.4225 2.00000 23 -18.0847 2.00000 24 -18.0846 2.00000 25 -18.0574 2.00000 26 -18.0573 2.00000 27 -17.9265 2.00000 28 -17.9265 2.00000 29 -17.6127 2.00000 30 -17.6126 2.00000 31 -17.4290 2.00000 32 -17.4290 2.00000 33 -17.4019 2.00000 34 -17.4019 2.00000 35 -17.2939 2.00000 36 -17.2939 2.00000 37 -16.9647 2.00000 38 -16.9646 2.00000 39 -16.6162 2.00000 40 -16.6161 2.00000 41 -11.9744 2.00000 42 -11.9709 2.00000 43 -11.9590 2.00000 44 -11.9555 2.00000 45 -9.1728 2.00000 46 -9.1662 2.00000 47 -9.1427 2.00000 48 -9.1327 2.00000 49 -9.0877 2.00000 50 -9.0850 2.00000 51 -9.0566 2.00000 52 -9.0558 2.00000 53 -8.9411 2.00000 54 -8.9334 2.00000 55 -8.9215 2.00000 56 -8.9142 2.00000 57 -6.9540 2.00000 58 -6.9421 2.00000 59 -6.8857 2.00000 60 -6.8366 2.00000 61 -6.7813 2.00000 62 -6.7164 2.00000 63 -6.6738 2.00000 64 -6.6344 2.00000 65 -6.5256 2.00000 66 -6.4554 2.00000 67 -6.4463 2.00000 68 -6.3976 2.00000 69 -6.3646 2.00000 70 -6.3498 2.00000 71 -6.2181 2.00000 72 -6.2152 2.00000 73 -6.1500 2.00000 74 -6.1231 2.00000 75 -6.0451 2.00000 76 -5.9728 2.00000 77 -5.8659 2.00000 78 -5.8465 2.00000 79 -5.7888 2.00000 80 -5.7577 2.00000 81 -5.6660 2.00000 82 -5.4539 2.00000 83 -5.4233 2.00000 84 -5.3936 2.00000 85 -5.2841 2.00000 86 -5.2835 2.00000 87 -5.2165 2.00000 88 -5.1471 2.00000 89 -5.0877 2.00000 90 -5.0125 2.00000 91 -4.9428 2.00000 92 -4.8946 2.00000 93 -4.8769 2.00000 94 -4.8131 2.00000 95 -4.7626 2.00000 96 -4.7529 2.00000 97 -4.6800 2.00000 98 -4.6236 2.00000 99 -4.5637 2.00000 100 -4.4975 2.00000 101 -4.4404 2.00000 102 -4.4232 2.00000 103 -4.4029 2.00000 104 -4.3320 2.00000 105 -4.3268 2.00000 106 -4.2128 2.00000 107 -4.1567 2.00000 108 -4.0658 2.00000 109 -3.9980 2.00000 110 -3.9170 2.00000 111 -3.9015 2.00000 112 -3.8363 2.00000 113 -3.7926 2.00000 114 -3.7718 2.00000 115 -3.6514 2.00000 116 -3.6033 2.00000 117 -3.5783 2.00000 118 -3.5510 2.00000 119 -3.5130 2.00000 120 -3.5129 2.00000 121 -3.4780 2.00000 122 -3.4591 2.00000 123 -3.3692 2.00000 124 -3.3151 2.00000 125 -3.2075 2.00000 126 -3.1728 2.00000 127 -3.1345 2.00000 128 -3.0916 2.00000 129 -3.0452 2.00000 130 -3.0282 2.00000 131 -2.9529 2.00000 132 -2.9030 2.00000 133 -2.8550 2.00000 134 -2.8380 2.00000 135 -2.8183 2.00000 136 -2.8051 2.00000 137 -2.7208 2.00000 138 -2.7135 2.00000 139 -2.2770 2.00000 140 -2.2095 2.00000 141 -2.2080 2.00000 142 -2.1414 2.00000 143 -1.9472 2.00000 144 -1.9293 2.00000 145 -1.8216 2.00000 146 -1.8131 2.00000 147 -1.7339 2.00000 148 -1.7051 2.00000 149 -1.6465 2.00000 150 -1.6321 2.00000 151 -1.5147 2.00000 152 -1.5093 2.00000 153 -1.2774 2.00000 154 -1.2694 2.00000 155 -1.1076 2.00000 156 -1.1026 2.00000 157 -0.7784 2.00000 158 -0.7747 2.00000 159 -0.5621 2.00000 160 -0.5616 2.00000 161 2.0491 0.00000 162 2.1578 0.00000 163 2.3277 0.00000 164 2.5873 0.00000 165 2.7322 0.00000 166 2.8490 0.00000 167 2.8579 0.00000 168 2.9166 0.00000 169 3.1234 0.00000 170 3.1494 0.00000 171 3.2820 0.00000 172 3.3568 0.00000 173 3.4424 0.00000 174 3.4919 0.00000 175 3.5470 0.00000 176 3.6394 0.00000 177 3.7009 0.00000 178 3.8201 0.00000 179 3.8380 0.00000 180 3.8658 0.00000 181 4.0456 0.00000 182 4.1136 0.00000 183 4.1241 0.00000 184 4.2177 0.00000 185 4.3362 0.00000 186 4.4368 0.00000 187 4.4495 0.00000 188 4.4774 0.00000 189 4.5175 0.00000 190 4.6525 0.00000 191 4.7100 0.00000 192 4.8242 0.00000 193 4.8851 0.00000 194 4.9233 0.00000 195 5.0101 0.00000 196 5.0560 0.00000 197 5.0954 0.00000 198 5.1409 0.00000 199 5.1981 0.00000 200 5.2202 0.00000 201 5.5559 0.00000 202 5.5704 0.00000 203 5.6414 0.00000 204 5.7153 0.00000 205 5.7170 0.00000 206 5.7554 0.00000 207 5.7992 0.00000 208 5.8990 0.00000 209 6.1730 0.00000 210 6.2095 0.00000 211 6.3107 0.00000 212 6.3147 0.00000 213 6.5352 0.00000 214 6.5557 0.00000 215 6.5968 0.00000 216 6.6026 0.00000 217 6.8640 0.00000 218 6.9030 0.00000 219 6.9232 0.00000 220 6.9574 0.00000 221 7.1745 0.00000 222 7.1954 0.00000 223 7.2066 0.00000 224 7.2286 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -25.1258 2.00000 2 -25.1255 2.00000 3 -25.1251 2.00000 4 -25.1247 2.00000 5 -21.6346 2.00000 6 -21.6333 2.00000 7 -21.6317 2.00000 8 -21.6305 2.00000 9 -21.1347 2.00000 10 -21.1343 2.00000 11 -21.1292 2.00000 12 -21.1289 2.00000 13 -20.9264 2.00000 14 -20.9257 2.00000 15 -20.9230 2.00000 16 -20.9224 2.00000 17 -18.9902 2.00000 18 -18.9901 2.00000 19 -18.4605 2.00000 20 -18.4602 2.00000 21 -18.4314 2.00000 22 -18.4311 2.00000 23 -18.0856 2.00000 24 -18.0854 2.00000 25 -18.0647 2.00000 26 -18.0642 2.00000 27 -17.9154 2.00000 28 -17.9144 2.00000 29 -17.6185 2.00000 30 -17.6121 2.00000 31 -17.4242 2.00000 32 -17.4218 2.00000 33 -17.4115 2.00000 34 -17.4027 2.00000 35 -17.2987 2.00000 36 -17.2938 2.00000 37 -16.9586 2.00000 38 -16.9586 2.00000 39 -16.6196 2.00000 40 -16.6196 2.00000 41 -11.9732 2.00000 42 -11.9628 2.00000 43 -11.9581 2.00000 44 -11.9474 2.00000 45 -9.1717 2.00000 46 -9.1681 2.00000 47 -9.1569 2.00000 48 -9.1483 2.00000 49 -9.1244 2.00000 50 -9.1063 2.00000 51 -9.0801 2.00000 52 -9.0662 2.00000 53 -8.9293 2.00000 54 -8.9129 2.00000 55 -8.9049 2.00000 56 -8.9018 2.00000 57 -6.9187 2.00000 58 -6.8914 2.00000 59 -6.7995 2.00000 60 -6.7429 2.00000 61 -6.7202 2.00000 62 -6.6640 2.00000 63 -6.6411 2.00000 64 -6.5751 2.00000 65 -6.5650 2.00000 66 -6.5395 2.00000 67 -6.4833 2.00000 68 -6.4105 2.00000 69 -6.3984 2.00000 70 -6.3400 2.00000 71 -6.3088 2.00000 72 -6.2329 2.00000 73 -6.1247 2.00000 74 -6.0838 2.00000 75 -6.0617 2.00000 76 -6.0025 2.00000 77 -5.9253 2.00000 78 -5.8743 2.00000 79 -5.8160 2.00000 80 -5.7855 2.00000 81 -5.6837 2.00000 82 -5.5755 2.00000 83 -5.5664 2.00000 84 -5.4233 2.00000 85 -5.3436 2.00000 86 -5.3161 2.00000 87 -5.1607 2.00000 88 -5.1542 2.00000 89 -5.0816 2.00000 90 -5.0257 2.00000 91 -4.9880 2.00000 92 -4.9654 2.00000 93 -4.8406 2.00000 94 -4.8189 2.00000 95 -4.7948 2.00000 96 -4.7118 2.00000 97 -4.6736 2.00000 98 -4.6234 2.00000 99 -4.5566 2.00000 100 -4.4964 2.00000 101 -4.4811 2.00000 102 -4.4209 2.00000 103 -4.3769 2.00000 104 -4.3595 2.00000 105 -4.1996 2.00000 106 -4.1129 2.00000 107 -4.1062 2.00000 108 -4.0381 2.00000 109 -3.9676 2.00000 110 -3.9352 2.00000 111 -3.8978 2.00000 112 -3.8488 2.00000 113 -3.8175 2.00000 114 -3.7850 2.00000 115 -3.6997 2.00000 116 -3.6722 2.00000 117 -3.6111 2.00000 118 -3.6020 2.00000 119 -3.5839 2.00000 120 -3.4833 2.00000 121 -3.4516 2.00000 122 -3.3992 2.00000 123 -3.3739 2.00000 124 -3.3241 2.00000 125 -3.2746 2.00000 126 -3.2059 2.00000 127 -3.0846 2.00000 128 -3.0359 2.00000 129 -2.9222 2.00000 130 -2.9093 2.00000 131 -2.8972 2.00000 132 -2.8797 2.00000 133 -2.8570 2.00000 134 -2.8469 2.00000 135 -2.7491 2.00000 136 -2.6923 2.00000 137 -2.4925 2.00000 138 -2.4871 2.00000 139 -2.3280 2.00000 140 -2.3047 2.00000 141 -2.2269 2.00000 142 -2.1851 2.00000 143 -1.9463 2.00000 144 -1.9245 2.00000 145 -1.8007 2.00000 146 -1.7379 2.00000 147 -1.6978 2.00000 148 -1.6864 2.00000 149 -1.6552 2.00000 150 -1.5908 2.00000 151 -1.5357 2.00000 152 -1.5298 2.00000 153 -1.2892 2.00000 154 -1.2504 2.00000 155 -1.1155 2.00000 156 -1.1130 2.00000 157 -0.8049 2.00000 158 -0.7517 2.00000 159 -0.5563 2.00000 160 -0.5535 2.00000 161 1.5064 0.00000 162 1.7601 0.00000 163 1.8465 0.00000 164 2.3749 0.00000 165 2.4627 0.00000 166 2.7862 0.00000 167 2.8754 0.00000 168 2.9144 0.00000 169 3.2691 0.00000 170 3.3104 0.00000 171 3.3839 0.00000 172 3.4642 0.00000 173 3.4653 0.00000 174 3.5296 0.00000 175 3.6224 0.00000 176 3.7054 0.00000 177 3.7153 0.00000 178 3.8316 0.00000 179 3.8727 0.00000 180 3.9129 0.00000 181 4.0218 0.00000 182 4.0435 0.00000 183 4.1276 0.00000 184 4.1586 0.00000 185 4.2732 0.00000 186 4.3226 0.00000 187 4.4232 0.00000 188 4.5793 0.00000 189 4.8021 0.00000 190 4.8329 0.00000 191 4.8363 0.00000 192 4.8851 0.00000 193 4.9428 0.00000 194 5.0404 0.00000 195 5.0647 0.00000 196 5.0991 0.00000 197 5.1192 0.00000 198 5.2650 0.00000 199 5.2891 0.00000 200 5.3069 0.00000 201 5.4915 0.00000 202 5.5967 0.00000 203 5.6306 0.00000 204 5.6798 0.00000 205 5.8088 0.00000 206 5.9368 0.00000 207 5.9878 0.00000 208 6.0553 0.00000 209 6.2065 0.00000 210 6.2924 0.00000 211 6.3104 0.00000 212 6.3636 0.00000 213 6.4719 0.00000 214 6.5406 0.00000 215 6.6426 0.00000 216 6.6563 0.00000 217 6.7223 0.00000 218 6.7615 0.00000 219 6.7940 0.00000 220 6.8762 0.00000 221 7.0959 0.00000 222 7.1333 0.00000 223 7.1585 0.00000 224 7.1963 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -25.1244 2.00000 2 -25.1242 2.00000 3 -25.1240 2.00000 4 -25.1237 2.00000 5 -21.6352 2.00000 6 -21.6341 2.00000 7 -21.6321 2.00000 8 -21.6311 2.00000 9 -21.1393 2.00000 10 -21.1389 2.00000 11 -21.1336 2.00000 12 -21.1332 2.00000 13 -20.9279 2.00000 14 -20.9273 2.00000 15 -20.9246 2.00000 16 -20.9241 2.00000 17 -18.9702 2.00000 18 -18.9702 2.00000 19 -18.4702 2.00000 20 -18.4701 2.00000 21 -18.4140 2.00000 22 -18.4134 2.00000 23 -18.0963 2.00000 24 -18.0958 2.00000 25 -18.0590 2.00000 26 -18.0584 2.00000 27 -17.9377 2.00000 28 -17.9368 2.00000 29 -17.6102 2.00000 30 -17.6033 2.00000 31 -17.4248 2.00000 32 -17.4241 2.00000 33 -17.4118 2.00000 34 -17.4054 2.00000 35 -17.2961 2.00000 36 -17.2912 2.00000 37 -16.9688 2.00000 38 -16.9687 2.00000 39 -16.6132 2.00000 40 -16.6132 2.00000 41 -11.9707 2.00000 42 -11.9617 2.00000 43 -11.9511 2.00000 44 -11.9421 2.00000 45 -9.1643 2.00000 46 -9.1551 2.00000 47 -9.1504 2.00000 48 -9.1440 2.00000 49 -9.0966 2.00000 50 -9.0782 2.00000 51 -9.0647 2.00000 52 -9.0517 2.00000 53 -8.9302 2.00000 54 -8.9119 2.00000 55 -8.9092 2.00000 56 -8.9058 2.00000 57 -6.9141 2.00000 58 -6.9060 2.00000 59 -6.7925 2.00000 60 -6.7673 2.00000 61 -6.7054 2.00000 62 -6.6944 2.00000 63 -6.6473 2.00000 64 -6.6126 2.00000 65 -6.5602 2.00000 66 -6.5431 2.00000 67 -6.4631 2.00000 68 -6.4264 2.00000 69 -6.3799 2.00000 70 -6.3560 2.00000 71 -6.2254 2.00000 72 -6.1948 2.00000 73 -6.1750 2.00000 74 -6.0754 2.00000 75 -6.0457 2.00000 76 -6.0105 2.00000 77 -5.8582 2.00000 78 -5.8145 2.00000 79 -5.7922 2.00000 80 -5.7153 2.00000 81 -5.6859 2.00000 82 -5.6600 2.00000 83 -5.5713 2.00000 84 -5.4282 2.00000 85 -5.3633 2.00000 86 -5.3539 2.00000 87 -5.2195 2.00000 88 -5.1365 2.00000 89 -5.0494 2.00000 90 -5.0199 2.00000 91 -4.9974 2.00000 92 -4.9196 2.00000 93 -4.8468 2.00000 94 -4.8113 2.00000 95 -4.7986 2.00000 96 -4.6910 2.00000 97 -4.6587 2.00000 98 -4.6158 2.00000 99 -4.5360 2.00000 100 -4.4858 2.00000 101 -4.4344 2.00000 102 -4.3991 2.00000 103 -4.3753 2.00000 104 -4.2598 2.00000 105 -4.2036 2.00000 106 -4.1819 2.00000 107 -4.1634 2.00000 108 -4.1137 2.00000 109 -4.0611 2.00000 110 -4.0076 2.00000 111 -3.9736 2.00000 112 -3.9149 2.00000 113 -3.8519 2.00000 114 -3.8030 2.00000 115 -3.7643 2.00000 116 -3.6655 2.00000 117 -3.6436 2.00000 118 -3.6119 2.00000 119 -3.5743 2.00000 120 -3.5682 2.00000 121 -3.4195 2.00000 122 -3.4078 2.00000 123 -3.3524 2.00000 124 -3.2994 2.00000 125 -3.2332 2.00000 126 -3.2027 2.00000 127 -3.0314 2.00000 128 -3.0069 2.00000 129 -2.9906 2.00000 130 -2.9467 2.00000 131 -2.9063 2.00000 132 -2.8763 2.00000 133 -2.8672 2.00000 134 -2.8025 2.00000 135 -2.7366 2.00000 136 -2.7086 2.00000 137 -2.6006 2.00000 138 -2.5944 2.00000 139 -2.2210 2.00000 140 -2.2018 2.00000 141 -2.1712 2.00000 142 -2.1212 2.00000 143 -1.9575 2.00000 144 -1.9483 2.00000 145 -1.8730 2.00000 146 -1.8092 2.00000 147 -1.7980 2.00000 148 -1.7947 2.00000 149 -1.7303 2.00000 150 -1.6688 2.00000 151 -1.5409 2.00000 152 -1.5358 2.00000 153 -1.2751 2.00000 154 -1.2429 2.00000 155 -1.1010 2.00000 156 -1.0984 2.00000 157 -0.8064 2.00000 158 -0.7562 2.00000 159 -0.5616 2.00000 160 -0.5606 2.00000 161 2.0950 0.00000 162 2.2339 0.00000 163 2.2904 0.00000 164 2.5583 0.00000 165 2.5937 0.00000 166 2.7445 0.00000 167 2.8823 0.00000 168 2.9585 0.00000 169 3.0748 0.00000 170 3.1063 0.00000 171 3.2272 0.00000 172 3.3543 0.00000 173 3.4979 0.00000 174 3.5395 0.00000 175 3.5610 0.00000 176 3.6883 0.00000 177 3.7309 0.00000 178 3.8210 0.00000 179 3.8560 0.00000 180 3.9084 0.00000 181 3.9924 0.00000 182 4.0205 0.00000 183 4.0369 0.00000 184 4.1327 0.00000 185 4.2352 0.00000 186 4.3162 0.00000 187 4.3857 0.00000 188 4.5589 0.00000 189 4.6661 0.00000 190 4.7589 0.00000 191 4.8192 0.00000 192 4.8739 0.00000 193 4.9228 0.00000 194 4.9538 0.00000 195 5.0355 0.00000 196 5.1199 0.00000 197 5.1813 0.00000 198 5.1956 0.00000 199 5.2683 0.00000 200 5.3048 0.00000 201 5.4978 0.00000 202 5.5358 0.00000 203 5.5650 0.00000 204 5.6174 0.00000 205 5.7037 0.00000 206 5.7666 0.00000 207 5.8415 0.00000 208 5.8820 0.00000 209 6.2667 0.00000 210 6.2893 0.00000 211 6.3780 0.00000 212 6.3863 0.00000 213 6.4767 0.00000 214 6.4887 0.00000 215 6.5372 0.00000 216 6.6236 0.00000 217 6.7451 0.00000 218 6.8089 0.00000 219 6.8291 0.00000 220 6.8741 0.00000 221 7.1283 0.00000 222 7.1902 0.00000 223 7.2368 0.00000 224 7.2877 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -25.1235 2.00000 2 -25.1234 2.00000 3 -25.1232 2.00000 4 -25.1232 2.00000 5 -21.6356 2.00000 6 -21.6352 2.00000 7 -21.6324 2.00000 8 -21.6319 2.00000 9 -21.1399 2.00000 10 -21.1396 2.00000 11 -21.1372 2.00000 12 -21.1369 2.00000 13 -20.9278 2.00000 14 -20.9272 2.00000 15 -20.9262 2.00000 16 -20.9256 2.00000 17 -18.9575 2.00000 18 -18.9574 2.00000 19 -18.4765 2.00000 20 -18.4761 2.00000 21 -18.4015 2.00000 22 -18.4009 2.00000 23 -18.1045 2.00000 24 -18.1037 2.00000 25 -18.0581 2.00000 26 -18.0572 2.00000 27 -17.9526 2.00000 28 -17.9523 2.00000 29 -17.6006 2.00000 30 -17.6006 2.00000 31 -17.4210 2.00000 32 -17.4210 2.00000 33 -17.4142 2.00000 34 -17.4142 2.00000 35 -17.2924 2.00000 36 -17.2923 2.00000 37 -16.9753 2.00000 38 -16.9753 2.00000 39 -16.6088 2.00000 40 -16.6088 2.00000 41 -11.9727 2.00000 42 -11.9580 2.00000 43 -11.9456 2.00000 44 -11.9305 2.00000 45 -9.1633 2.00000 46 -9.1497 2.00000 47 -9.1485 2.00000 48 -9.1397 2.00000 49 -9.0685 2.00000 50 -9.0672 2.00000 51 -9.0579 2.00000 52 -9.0526 2.00000 53 -8.9157 2.00000 54 -8.9140 2.00000 55 -8.9065 2.00000 56 -8.9038 2.00000 57 -6.9165 2.00000 58 -6.8990 2.00000 59 -6.7505 2.00000 60 -6.7397 2.00000 61 -6.7063 2.00000 62 -6.7051 2.00000 63 -6.6244 2.00000 64 -6.6162 2.00000 65 -6.5428 2.00000 66 -6.5396 2.00000 67 -6.5128 2.00000 68 -6.4827 2.00000 69 -6.3888 2.00000 70 -6.3139 2.00000 71 -6.2000 2.00000 72 -6.1905 2.00000 73 -6.1551 2.00000 74 -6.0732 2.00000 75 -6.0545 2.00000 76 -5.9605 2.00000 77 -5.9180 2.00000 78 -5.8204 2.00000 79 -5.7373 2.00000 80 -5.7311 2.00000 81 -5.6555 2.00000 82 -5.5467 2.00000 83 -5.5457 2.00000 84 -5.5355 2.00000 85 -5.5340 2.00000 86 -5.4631 2.00000 87 -5.1279 2.00000 88 -5.0919 2.00000 89 -5.0885 2.00000 90 -5.0831 2.00000 91 -5.0177 2.00000 92 -4.9522 2.00000 93 -4.8881 2.00000 94 -4.8054 2.00000 95 -4.7188 2.00000 96 -4.6594 2.00000 97 -4.6219 2.00000 98 -4.6176 2.00000 99 -4.4906 2.00000 100 -4.4405 2.00000 101 -4.3743 2.00000 102 -4.3601 2.00000 103 -4.3164 2.00000 104 -4.2920 2.00000 105 -4.2528 2.00000 106 -4.2182 2.00000 107 -4.2056 2.00000 108 -4.0989 2.00000 109 -4.0500 2.00000 110 -4.0482 2.00000 111 -4.0014 2.00000 112 -3.9472 2.00000 113 -3.9450 2.00000 114 -3.7909 2.00000 115 -3.7698 2.00000 116 -3.7681 2.00000 117 -3.6752 2.00000 118 -3.6141 2.00000 119 -3.6125 2.00000 120 -3.4853 2.00000 121 -3.4804 2.00000 122 -3.3878 2.00000 123 -3.3573 2.00000 124 -3.2541 2.00000 125 -3.2379 2.00000 126 -3.2030 2.00000 127 -3.1716 2.00000 128 -3.1484 2.00000 129 -2.9628 2.00000 130 -2.9378 2.00000 131 -2.8726 2.00000 132 -2.8344 2.00000 133 -2.8094 2.00000 134 -2.7480 2.00000 135 -2.7185 2.00000 136 -2.6751 2.00000 137 -2.6616 2.00000 138 -2.6131 2.00000 139 -2.1338 2.00000 140 -2.1275 2.00000 141 -2.0658 2.00000 142 -2.0317 2.00000 143 -1.9543 2.00000 144 -1.9312 2.00000 145 -1.9068 2.00000 146 -1.8968 2.00000 147 -1.8965 2.00000 148 -1.8808 2.00000 149 -1.7662 2.00000 150 -1.7503 2.00000 151 -1.5558 2.00000 152 -1.5506 2.00000 153 -1.2584 2.00000 154 -1.2523 2.00000 155 -1.1006 2.00000 156 -1.0979 2.00000 157 -0.7823 2.00000 158 -0.7798 2.00000 159 -0.5638 2.00000 160 -0.5619 2.00000 161 2.4414 0.00000 162 2.5081 0.00000 163 2.7289 0.00000 164 2.7461 0.00000 165 2.7622 0.00000 166 2.8154 0.00000 167 2.8460 0.00000 168 2.8922 0.00000 169 2.9546 0.00000 170 2.9861 0.00000 171 3.0526 0.00000 172 3.1153 0.00000 173 3.3346 0.00000 174 3.3447 0.00000 175 3.6058 0.00000 176 3.7268 0.00000 177 3.7435 0.00000 178 3.7654 0.00000 179 3.7847 0.00000 180 3.9290 0.00000 181 3.9910 0.00000 182 4.0110 0.00000 183 4.0332 0.00000 184 4.1437 0.00000 185 4.3052 0.00000 186 4.3137 0.00000 187 4.4176 0.00000 188 4.4443 0.00000 189 4.6178 0.00000 190 4.6442 0.00000 191 4.8014 0.00000 192 4.8721 0.00000 193 4.8726 0.00000 194 4.9000 0.00000 195 5.0502 0.00000 196 5.0858 0.00000 197 5.1597 0.00000 198 5.2579 0.00000 199 5.2716 0.00000 200 5.3388 0.00000 201 5.4173 0.00000 202 5.5513 0.00000 203 5.6318 0.00000 204 5.6392 0.00000 205 5.7515 0.00000 206 5.7741 0.00000 207 5.7810 0.00000 208 5.8243 0.00000 209 6.2807 0.00000 210 6.3033 0.00000 211 6.4026 0.00000 212 6.4130 0.00000 213 6.4338 0.00000 214 6.4631 0.00000 215 6.4985 0.00000 216 6.5018 0.00000 217 6.7314 0.00000 218 6.7442 0.00000 219 6.7860 0.00000 220 6.7881 0.00000 221 7.2228 0.00000 222 7.2926 0.00000 223 7.3294 0.00000 224 7.3443 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -25.1245 2.00000 2 -25.1243 2.00000 3 -25.1242 2.00000 4 -25.1237 2.00000 5 -21.6348 2.00000 6 -21.6331 2.00000 7 -21.6318 2.00000 8 -21.6302 2.00000 9 -21.1418 2.00000 10 -21.1413 2.00000 11 -21.1325 2.00000 12 -21.1320 2.00000 13 -20.9292 2.00000 14 -20.9284 2.00000 15 -20.9240 2.00000 16 -20.9234 2.00000 17 -18.9735 2.00000 18 -18.9735 2.00000 19 -18.4692 2.00000 20 -18.4690 2.00000 21 -18.4179 2.00000 22 -18.4168 2.00000 23 -18.0897 2.00000 24 -18.0895 2.00000 25 -18.0571 2.00000 26 -18.0568 2.00000 27 -17.9335 2.00000 28 -17.9322 2.00000 29 -17.6151 2.00000 30 -17.6035 2.00000 31 -17.4308 2.00000 32 -17.4269 2.00000 33 -17.4075 2.00000 34 -17.3995 2.00000 35 -17.2976 2.00000 36 -17.2892 2.00000 37 -16.9670 2.00000 38 -16.9670 2.00000 39 -16.6146 2.00000 40 -16.6146 2.00000 41 -11.9709 2.00000 42 -11.9666 2.00000 43 -11.9566 2.00000 44 -11.9521 2.00000 45 -9.1647 2.00000 46 -9.1555 2.00000 47 -9.1465 2.00000 48 -9.1373 2.00000 49 -9.1026 2.00000 50 -9.0706 2.00000 51 -9.0657 2.00000 52 -9.0457 2.00000 53 -8.9458 2.00000 54 -8.9202 2.00000 55 -8.9155 2.00000 56 -8.9125 2.00000 57 -6.9555 2.00000 58 -6.9323 2.00000 59 -6.8475 2.00000 60 -6.7790 2.00000 61 -6.7571 2.00000 62 -6.7209 2.00000 63 -6.6643 2.00000 64 -6.6242 2.00000 65 -6.5596 2.00000 66 -6.5073 2.00000 67 -6.4600 2.00000 68 -6.4187 2.00000 69 -6.3690 2.00000 70 -6.3370 2.00000 71 -6.2549 2.00000 72 -6.1690 2.00000 73 -6.1399 2.00000 74 -6.1043 2.00000 75 -6.0452 2.00000 76 -6.0009 2.00000 77 -5.8845 2.00000 78 -5.8499 2.00000 79 -5.7400 2.00000 80 -5.6875 2.00000 81 -5.6055 2.00000 82 -5.5905 2.00000 83 -5.5147 2.00000 84 -5.4074 2.00000 85 -5.3374 2.00000 86 -5.2444 2.00000 87 -5.1803 2.00000 88 -5.1079 2.00000 89 -5.0618 2.00000 90 -5.0078 2.00000 91 -4.9807 2.00000 92 -4.9201 2.00000 93 -4.8696 2.00000 94 -4.8345 2.00000 95 -4.7842 2.00000 96 -4.7159 2.00000 97 -4.7028 2.00000 98 -4.6694 2.00000 99 -4.5860 2.00000 100 -4.4968 2.00000 101 -4.4462 2.00000 102 -4.4418 2.00000 103 -4.3143 2.00000 104 -4.2764 2.00000 105 -4.2496 2.00000 106 -4.1881 2.00000 107 -4.1826 2.00000 108 -4.0943 2.00000 109 -4.0738 2.00000 110 -4.0419 2.00000 111 -3.8884 2.00000 112 -3.8659 2.00000 113 -3.8045 2.00000 114 -3.7667 2.00000 115 -3.7459 2.00000 116 -3.6789 2.00000 117 -3.6554 2.00000 118 -3.5828 2.00000 119 -3.5572 2.00000 120 -3.5074 2.00000 121 -3.4643 2.00000 122 -3.3623 2.00000 123 -3.3450 2.00000 124 -3.3074 2.00000 125 -3.1869 2.00000 126 -3.1654 2.00000 127 -3.0821 2.00000 128 -3.0602 2.00000 129 -3.0236 2.00000 130 -2.9945 2.00000 131 -2.9320 2.00000 132 -2.8872 2.00000 133 -2.8577 2.00000 134 -2.8354 2.00000 135 -2.7856 2.00000 136 -2.7510 2.00000 137 -2.6472 2.00000 138 -2.6371 2.00000 139 -2.2610 2.00000 140 -2.2496 2.00000 141 -2.2342 2.00000 142 -2.1284 2.00000 143 -1.9515 2.00000 144 -1.9363 2.00000 145 -1.8999 2.00000 146 -1.8089 2.00000 147 -1.7688 2.00000 148 -1.7565 2.00000 149 -1.6938 2.00000 150 -1.6089 2.00000 151 -1.5254 2.00000 152 -1.5133 2.00000 153 -1.2956 2.00000 154 -1.2349 2.00000 155 -1.0965 2.00000 156 -1.0932 2.00000 157 -0.8254 2.00000 158 -0.7376 2.00000 159 -0.5613 2.00000 160 -0.5608 2.00000 161 2.2335 0.00000 162 2.3480 0.00000 163 2.4339 0.00000 164 2.4716 0.00000 165 2.5917 0.00000 166 2.6480 0.00000 167 2.8731 0.00000 168 2.9606 0.00000 169 3.0840 0.00000 170 3.1619 0.00000 171 3.2324 0.00000 172 3.3193 0.00000 173 3.5112 0.00000 174 3.5199 0.00000 175 3.5542 0.00000 176 3.6679 0.00000 177 3.7389 0.00000 178 3.8432 0.00000 179 3.8629 0.00000 180 3.9368 0.00000 181 3.9937 0.00000 182 4.0579 0.00000 183 4.0693 0.00000 184 4.1809 0.00000 185 4.2044 0.00000 186 4.3224 0.00000 187 4.4268 0.00000 188 4.4898 0.00000 189 4.5824 0.00000 190 4.6617 0.00000 191 4.8063 0.00000 192 4.8316 0.00000 193 4.8819 0.00000 194 4.9701 0.00000 195 5.0386 0.00000 196 5.0804 0.00000 197 5.1102 0.00000 198 5.1770 0.00000 199 5.1985 0.00000 200 5.2406 0.00000 201 5.4790 0.00000 202 5.5599 0.00000 203 5.6346 0.00000 204 5.6555 0.00000 205 5.7042 0.00000 206 5.8003 0.00000 207 5.8518 0.00000 208 5.8871 0.00000 209 6.2115 0.00000 210 6.2407 0.00000 211 6.3260 0.00000 212 6.3782 0.00000 213 6.4390 0.00000 214 6.4754 0.00000 215 6.6197 0.00000 216 6.6780 0.00000 217 6.7093 0.00000 218 6.7937 0.00000 219 6.9264 0.00000 220 6.9938 0.00000 221 7.1545 0.00000 222 7.1852 0.00000 223 7.2137 0.00000 224 7.2607 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.017 9.621 0.000 -0.000 -0.000 0.000 -0.000 -0.000 9.621 30.516 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 7.297 0.001 0.003 10.665 0.001 0.004 -0.000 -0.000 0.001 7.297 -0.001 0.001 10.665 -0.002 -0.000 -0.000 0.003 -0.001 7.301 0.004 -0.002 10.670 0.000 0.000 10.665 0.001 0.004 14.771 0.002 0.005 -0.000 -0.000 0.001 10.665 -0.002 0.002 14.771 -0.004 -0.000 -0.000 0.004 -0.002 10.670 0.005 -0.004 14.778 0.001 0.003 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.002 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.003 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.001 0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 1.526 -0.100 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.001 0.002 0.015 0.029 -0.100 0.007 0.000 0.000 0.000 0.000 0.000 0.000 -0.002 0.000 -0.000 -0.000 -0.002 0.000 0.000 0.199 0.000 0.012 -0.023 0.000 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.214 0.005 0.000 -0.025 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.005 0.226 -0.002 -0.000 -0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.023 0.000 -0.002 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.025 -0.000 -0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.002 -0.000 -0.027 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.026 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.049 0.027 0.002 0.017 -0.024 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.027 0.095 -0.030 0.010 0.002 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 -0.030 0.052 0.013 -0.029 0.015 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.017 0.010 0.013 0.045 -0.035 0.029 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 -0.024 0.002 -0.029 -0.035 0.073 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2567214 Edisp (eV): -4.86443 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 416.15979 416.15979 416.15979 Ewald -3825.15927 -3163.09111 -3331.04793 0.00000 0.00000 822.48139 Hartree 2478.99312 2824.48277 2846.19202 0.00001 0.00002 461.30224 E(xc) -1433.06709 -1429.69984 -1431.76378 0.00023 0.00004 3.03376 Local -3162.90698 -4091.57207 -4005.52443 0.00265 -0.00004 -1198.24939 n-local -724.60815 -714.89432 -733.09072 0.00309 0.00042 11.01030 augment 199.01921 190.47776 199.17514 -0.00147 -0.00011 -9.21491 Kinetic 5994.86930 5870.00343 5975.37131 -0.00787 0.00100 -130.65788 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.05179 -6.23226 -6.48758 0.00000 0.00000 0.04533 ------------------------------------------------------------------------------------- Total -62.75188 -104.36586 -71.01619 0.00000 0.00000 -40.24916 in kB -105.96271 -176.23200 -119.91780 0.00000 0.00000 -67.96466 external pressure = -134.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 948.82 direct lattice vectors reciprocal lattice vectors 10.315300431 0.000000000 0.092256415 0.096816278 -0.133822427 0.014210419 5.157650216 3.736294508 0.046128207 0.000000000 0.267644854 0.000000000 -3.608694134 0.000000000 24.586208791 -0.000363290 0.000000000 0.040619886 length of vectors 10.315712977 6.368938704 24.849634526 0.165782296 0.267644854 0.040621511 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.157E-12 0.118E-13 -.443E-14 -.939E-14 -.130E-13 -.180E-13 -.505E-28 0.000E+00 0.202E-27 0.194E-13 0.247E-13 0.123E-11 0.318E-12 0.908E-13 0.504E-13 -.147E-13 0.212E-14 0.213E-13 0.126E-27 0.000E+00 0.000E+00 0.593E-13 0.316E-13 -.210E-11 -.125E-05 -.113E+02 0.290E-05 0.178E-11 0.945E+01 0.418E-11 0.108E-16 0.647E+01 0.194E-17 -.966E-08 -.735E-02 0.548E-06 0.125E-05 0.113E+02 -.290E-05 -.176E-11 -.945E+01 -.419E-11 0.120E-15 -.647E+01 -.320E-17 0.966E-08 0.735E-02 -.548E-06 -.143E+02 0.241E+01 -.324E+02 0.143E+02 -.371E+01 0.338E+02 -.668E+00 0.250E-01 0.904E+00 -.771E-03 0.929E-03 -.263E-01 0.143E+02 0.241E+01 0.324E+02 -.143E+02 -.371E+01 -.338E+02 0.668E+00 0.250E-01 -.904E+00 0.772E-03 0.929E-03 0.263E-01 0.143E+02 -.241E+01 0.324E+02 -.143E+02 0.371E+01 -.338E+02 0.668E+00 -.250E-01 -.904E+00 0.771E-03 -.929E-03 0.263E-01 -.143E+02 -.241E+01 -.324E+02 0.143E+02 0.371E+01 0.338E+02 -.668E+00 -.250E-01 0.904E+00 -.772E-03 -.929E-03 -.263E-01 0.130E+03 -.158E+03 -.615E+02 -.155E+03 0.185E+03 0.680E+02 0.258E+02 -.270E+02 -.644E+01 -.115E-01 0.120E-01 -.313E-01 -.130E+03 -.158E+03 0.615E+02 0.155E+03 0.185E+03 -.680E+02 -.258E+02 -.270E+02 0.644E+01 0.115E-01 0.120E-01 0.313E-01 -.130E+03 0.158E+03 0.615E+02 0.155E+03 -.185E+03 -.680E+02 -.258E+02 0.270E+02 0.644E+01 0.115E-01 -.120E-01 0.313E-01 0.130E+03 0.158E+03 -.615E+02 -.155E+03 -.185E+03 0.680E+02 0.258E+02 0.270E+02 -.644E+01 -.115E-01 -.120E-01 -.313E-01 -.165E+03 -.944E+00 -.146E+03 0.190E+03 -.337E+00 0.173E+03 -.264E+02 0.130E+01 -.278E+02 0.100E-01 -.111E-01 -.239E-01 0.165E+03 -.944E+00 0.146E+03 -.190E+03 -.337E+00 -.173E+03 0.264E+02 0.130E+01 0.278E+02 -.100E-01 -.111E-01 0.239E-01 0.165E+03 0.944E+00 0.146E+03 -.190E+03 0.337E+00 -.173E+03 0.264E+02 -.130E+01 0.278E+02 -.100E-01 0.111E-01 0.239E-01 -.165E+03 0.944E+00 -.146E+03 0.190E+03 0.337E+00 0.173E+03 -.264E+02 -.130E+01 -.278E+02 0.100E-01 0.111E-01 -.239E-01 -.120E+03 -.550E+02 0.196E+03 0.133E+03 0.629E+02 -.234E+03 -.127E+02 -.765E+01 0.380E+02 -.474E-02 0.346E-02 -.360E-01 0.120E+03 -.550E+02 -.196E+03 -.133E+03 0.629E+02 0.234E+03 0.127E+02 -.765E+01 -.380E+02 0.474E-02 0.346E-02 0.360E-01 0.120E+03 0.550E+02 -.196E+03 -.133E+03 -.629E+02 0.234E+03 0.127E+02 0.765E+01 -.380E+02 0.474E-02 -.346E-02 0.360E-01 -.120E+03 0.550E+02 0.196E+03 0.133E+03 -.629E+02 -.234E+03 -.127E+02 0.765E+01 0.380E+02 -.474E-02 -.346E-02 -.360E-01 0.102E+03 0.202E+03 -.118E+02 -.120E+03 -.234E+03 0.123E+02 0.186E+02 0.350E+02 -.706E+00 -.488E-02 -.113E-01 -.340E-01 -.102E+03 0.202E+03 0.118E+02 0.120E+03 -.234E+03 -.123E+02 -.186E+02 0.350E+02 0.706E+00 0.488E-02 -.113E-01 0.340E-01 -.102E+03 -.202E+03 0.118E+02 0.120E+03 0.234E+03 -.123E+02 -.186E+02 -.350E+02 0.706E+00 0.488E-02 0.113E-01 0.340E-01 0.102E+03 -.202E+03 -.118E+02 -.120E+03 0.234E+03 0.123E+02 0.186E+02 -.350E+02 -.706E+00 -.488E-02 0.113E-01 -.340E-01 -.338E+02 -.118E+03 -.259E+02 0.374E+02 0.116E+03 0.819E+01 -.221E+01 0.929E+01 0.261E+02 0.231E-02 -.246E-01 -.248E-01 0.338E+02 -.118E+03 0.259E+02 -.374E+02 0.116E+03 -.819E+01 0.221E+01 0.929E+01 -.261E+02 -.231E-02 -.246E-01 0.248E-01 0.338E+02 0.118E+03 0.259E+02 -.374E+02 -.116E+03 -.819E+01 0.221E+01 -.929E+01 -.261E+02 -.231E-02 0.246E-01 0.248E-01 -.338E+02 0.118E+03 -.259E+02 0.374E+02 -.116E+03 0.819E+01 -.221E+01 -.929E+01 0.261E+02 0.231E-02 0.246E-01 -.248E-01 0.275E+02 0.588E+02 -.787E+02 -.385E+02 -.442E+02 0.762E+02 0.133E+02 -.232E+02 0.895E+01 -.202E-02 0.274E-01 -.366E-01 -.275E+02 0.588E+02 0.787E+02 0.385E+02 -.442E+02 -.762E+02 -.133E+02 -.232E+02 -.895E+01 0.202E-02 0.274E-01 0.366E-01 -.275E+02 -.588E+02 0.787E+02 0.385E+02 0.442E+02 -.762E+02 -.133E+02 0.232E+02 -.895E+01 0.202E-02 -.274E-01 0.366E-01 0.275E+02 -.588E+02 -.787E+02 -.385E+02 0.442E+02 0.762E+02 0.133E+02 0.232E+02 0.895E+01 -.202E-02 -.274E-01 -.366E-01 0.104E+03 -.613E+01 -.566E+02 -.924E+02 -.544E+01 0.584E+02 -.223E+02 0.159E+02 0.105E+00 0.218E-01 -.139E-01 -.937E-02 -.104E+03 -.613E+01 0.566E+02 0.924E+02 -.544E+01 -.584E+02 0.223E+02 0.159E+02 -.105E+00 -.218E-01 -.139E-01 0.937E-02 -.104E+03 0.613E+01 0.566E+02 0.924E+02 0.544E+01 -.584E+02 0.223E+02 -.159E+02 -.105E+00 -.218E-01 0.139E-01 0.937E-02 0.104E+03 0.613E+01 -.566E+02 -.924E+02 0.544E+01 0.584E+02 -.223E+02 -.159E+02 0.105E+00 0.218E-01 0.139E-01 -.937E-02 0.697E+02 -.652E+02 -.121E+02 -.674E+02 0.579E+02 -.530E+01 -.696E+01 0.120E+02 0.240E+02 0.199E-01 -.215E-01 0.119E-01 -.697E+02 -.652E+02 0.121E+02 0.674E+02 0.579E+02 0.530E+01 0.696E+01 0.120E+02 -.240E+02 -.199E-01 -.215E-01 -.119E-01 -.697E+02 0.652E+02 0.121E+02 0.674E+02 -.579E+02 0.530E+01 0.696E+01 -.120E+02 -.240E+02 -.199E-01 0.215E-01 -.119E-01 0.697E+02 0.652E+02 -.121E+02 -.674E+02 -.579E+02 -.530E+01 -.696E+01 -.120E+02 0.240E+02 0.199E-01 0.215E-01 0.119E-01 0.803E+02 0.706E+02 -.510E+02 -.803E+02 -.637E+02 0.544E+02 -.807E+01 -.176E+02 0.850E+00 0.371E-01 0.305E-01 0.196E-02 -.803E+02 0.706E+02 0.510E+02 0.803E+02 -.637E+02 -.544E+02 0.807E+01 -.176E+02 -.850E+00 -.371E-01 0.305E-01 -.195E-02 -.803E+02 -.706E+02 0.510E+02 0.803E+02 0.637E+02 -.544E+02 0.807E+01 0.176E+02 -.850E+00 -.371E-01 -.305E-01 -.196E-02 0.803E+02 -.706E+02 -.510E+02 -.803E+02 0.637E+02 0.544E+02 -.807E+01 0.176E+02 0.850E+00 0.371E-01 -.305E-01 0.195E-02 0.678E+02 0.589E+01 0.760E+02 -.657E+02 -.686E+01 -.568E+02 -.627E+01 0.393E+00 -.285E+02 0.168E-01 -.873E-02 -.743E-02 -.678E+02 0.589E+01 -.760E+02 0.657E+02 -.686E+01 0.568E+02 0.627E+01 0.393E+00 0.285E+02 -.168E-01 -.873E-02 0.743E-02 -.678E+02 -.589E+01 -.760E+02 0.657E+02 0.686E+01 0.568E+02 0.627E+01 -.393E+00 0.285E+02 -.168E-01 0.873E-02 0.743E-02 0.678E+02 -.589E+01 0.760E+02 -.657E+02 0.686E+01 -.568E+02 -.627E+01 -.393E+00 -.285E+02 0.168E-01 0.873E-02 -.743E-02 -.125E+02 -.224E+02 -.339E+02 0.120E+02 0.216E+02 0.320E+02 -.134E+01 -.101E+00 -.264E+01 -.118E-03 -.630E-03 -.563E-02 0.125E+02 -.224E+02 0.339E+02 -.120E+02 0.216E+02 -.320E+02 0.134E+01 -.101E+00 0.264E+01 0.118E-03 -.630E-03 0.563E-02 0.125E+02 0.224E+02 0.339E+02 -.120E+02 -.216E+02 -.320E+02 0.134E+01 0.101E+00 0.264E+01 0.118E-03 0.630E-03 0.563E-02 -.125E+02 0.224E+02 -.339E+02 0.120E+02 -.216E+02 0.320E+02 -.134E+01 0.101E+00 -.264E+01 -.118E-03 0.630E-03 -.563E-02 -.130E+02 -.195E+02 -.416E+01 0.138E+02 0.172E+02 0.254E+01 0.446E+00 -.103E+01 -.422E+00 0.155E-02 -.717E-03 -.413E-02 0.130E+02 -.195E+02 0.416E+01 -.138E+02 0.172E+02 -.254E+01 -.446E+00 -.103E+01 0.422E+00 -.155E-02 -.718E-03 0.413E-02 0.130E+02 0.195E+02 0.416E+01 -.138E+02 -.172E+02 -.254E+01 -.446E+00 0.103E+01 0.422E+00 -.155E-02 0.717E-03 0.413E-02 -.130E+02 0.195E+02 -.416E+01 0.138E+02 -.172E+02 0.254E+01 0.446E+00 0.103E+01 -.422E+00 0.155E-02 0.718E-03 -.413E-02 -.427E+01 0.120E+02 -.929E+00 0.468E+01 -.928E+01 0.226E+00 0.433E+00 0.110E+01 -.586E-01 0.140E-04 -.265E-03 -.502E-02 0.427E+01 0.120E+02 0.929E+00 -.468E+01 -.928E+01 -.226E+00 -.433E+00 0.110E+01 0.586E-01 -.139E-04 -.265E-03 0.502E-02 0.427E+01 -.120E+02 0.929E+00 -.468E+01 0.928E+01 -.226E+00 -.433E+00 -.110E+01 0.586E-01 -.140E-04 0.265E-03 0.502E-02 -.427E+01 -.120E+02 -.929E+00 0.468E+01 0.928E+01 0.226E+00 0.433E+00 -.110E+01 -.586E-01 0.139E-04 0.265E-03 -.502E-02 -.137E+02 0.270E+02 -.261E+02 0.127E+02 -.259E+02 0.252E+02 -.219E+01 0.119E+01 -.191E+01 0.990E-03 0.467E-03 -.580E-02 0.137E+02 0.270E+02 0.261E+02 -.127E+02 -.259E+02 -.252E+02 0.219E+01 0.119E+01 0.191E+01 -.990E-03 0.467E-03 0.580E-02 0.137E+02 -.270E+02 0.261E+02 -.127E+02 0.259E+02 -.252E+02 0.219E+01 -.119E+01 0.191E+01 -.990E-03 -.467E-03 0.580E-02 -.137E+02 -.270E+02 -.261E+02 0.127E+02 0.259E+02 0.252E+02 -.219E+01 -.119E+01 -.191E+01 0.990E-03 -.467E-03 -.580E-02 0.234E+02 -.101E+02 -.138E+02 -.220E+02 0.848E+01 0.126E+02 0.987E+00 -.155E+01 -.149E+01 -.782E-03 -.274E-03 -.197E-02 -.234E+02 -.101E+02 0.138E+02 0.220E+02 0.848E+01 -.126E+02 -.987E+00 -.155E+01 0.149E+01 0.782E-03 -.274E-03 0.197E-02 -.234E+02 0.101E+02 0.138E+02 0.220E+02 -.848E+01 -.126E+02 -.987E+00 0.155E+01 0.149E+01 0.782E-03 0.274E-03 0.197E-02 0.234E+02 0.101E+02 -.138E+02 -.220E+02 -.848E+01 0.126E+02 0.987E+00 0.155E+01 -.149E+01 -.782E-03 0.274E-03 -.197E-02 0.364E+02 0.343E+01 -.270E+01 -.337E+02 -.365E+01 0.382E+01 0.199E+01 0.192E+00 0.110E+01 -.676E-03 -.697E-03 0.364E-03 -.364E+02 0.343E+01 0.270E+01 0.337E+02 -.365E+01 -.382E+01 -.199E+01 0.192E+00 -.110E+01 0.676E-03 -.697E-03 -.364E-03 -.364E+02 -.343E+01 0.270E+01 0.337E+02 0.365E+01 -.382E+01 -.199E+01 -.192E+00 -.110E+01 0.676E-03 0.697E-03 -.364E-03 0.364E+02 -.343E+01 -.270E+01 -.337E+02 0.365E+01 0.382E+01 0.199E+01 -.192E+00 0.110E+01 -.676E-03 0.697E-03 0.364E-03 0.127E+02 0.504E+01 -.114E+02 -.114E+02 -.492E+01 0.976E+01 0.106E+01 0.539E+00 -.116E+01 -.330E-02 -.805E-03 0.102E-01 -.127E+02 0.504E+01 0.114E+02 0.114E+02 -.492E+01 -.976E+01 -.106E+01 0.539E+00 0.116E+01 0.330E-02 -.805E-03 -.102E-01 -.127E+02 -.504E+01 0.114E+02 0.114E+02 0.492E+01 -.976E+01 -.106E+01 -.539E+00 0.116E+01 0.330E-02 0.805E-03 -.102E-01 0.127E+02 -.504E+01 -.114E+02 -.114E+02 0.492E+01 0.976E+01 0.106E+01 -.539E+00 -.116E+01 -.330E-02 0.805E-03 0.102E-01 0.377E+01 -.285E+02 -.162E+02 -.359E+01 0.277E+02 0.152E+02 -.671E+00 -.224E+01 -.165E+01 0.207E-02 0.642E-02 0.959E-02 -.377E+01 -.285E+02 0.162E+02 0.359E+01 0.277E+02 -.152E+02 0.671E+00 -.224E+01 0.165E+01 -.207E-02 0.642E-02 -.959E-02 -.377E+01 0.285E+02 0.162E+02 0.359E+01 -.277E+02 -.152E+02 0.671E+00 0.224E+01 0.165E+01 -.207E-02 -.642E-02 -.959E-02 0.377E+01 0.285E+02 -.162E+02 -.359E+01 -.277E+02 0.152E+02 -.671E+00 0.224E+01 -.165E+01 0.207E-02 -.642E-02 0.959E-02 0.150E+02 0.217E+02 -.249E+01 -.144E+02 -.189E+02 0.162E+01 0.395E-01 0.153E+01 -.569E+00 0.137E-02 0.456E-04 0.423E-02 -.150E+02 0.217E+02 0.249E+01 0.144E+02 -.189E+02 -.162E+01 -.395E-01 0.153E+01 0.569E+00 -.137E-02 0.455E-04 -.423E-02 -.150E+02 -.217E+02 0.249E+01 0.144E+02 0.189E+02 -.162E+01 -.395E-01 -.153E+01 0.569E+00 -.137E-02 -.456E-04 -.423E-02 0.150E+02 -.217E+02 -.249E+01 -.144E+02 0.189E+02 0.162E+01 0.395E-01 -.153E+01 -.569E+00 0.137E-02 -.455E-04 0.423E-02 0.910E+01 0.458E+01 -.174E+01 -.752E+01 -.350E+01 0.178E+01 0.707E+00 0.289E+00 0.962E-01 0.253E-02 0.852E-03 0.188E-02 -.910E+01 0.458E+01 0.174E+01 0.752E+01 -.350E+01 -.178E+01 -.707E+00 0.289E+00 -.962E-01 -.253E-02 0.852E-03 -.188E-02 -.910E+01 -.458E+01 0.174E+01 0.752E+01 0.350E+01 -.178E+01 -.707E+00 -.289E+00 -.962E-01 -.253E-02 -.852E-03 -.188E-02 0.910E+01 -.458E+01 -.174E+01 -.752E+01 0.350E+01 0.178E+01 0.707E+00 -.289E+00 0.962E-01 0.253E-02 -.852E-03 0.188E-02 0.118E+02 0.104E+02 0.256E+02 -.109E+02 -.890E+01 -.238E+02 0.512E+00 0.182E+01 0.143E+01 -.113E-02 -.155E-02 -.648E-02 -.118E+02 0.104E+02 -.256E+02 0.109E+02 -.890E+01 0.238E+02 -.512E+00 0.182E+01 -.143E+01 0.113E-02 -.155E-02 0.648E-02 -.118E+02 -.104E+02 -.256E+02 0.109E+02 0.890E+01 0.238E+02 -.512E+00 -.182E+01 -.143E+01 0.113E-02 0.155E-02 0.648E-02 0.118E+02 -.104E+02 0.256E+02 -.109E+02 0.890E+01 -.238E+02 0.512E+00 -.182E+01 0.143E+01 -.113E-02 0.155E-02 -.648E-02 0.155E+02 -.142E+02 0.337E+02 -.149E+02 0.137E+02 -.326E+02 0.691E+00 -.230E+01 0.246E+01 -.112E-03 0.871E-03 -.761E-02 -.155E+02 -.142E+02 -.337E+02 0.149E+02 0.137E+02 0.326E+02 -.691E+00 -.230E+01 -.246E+01 0.112E-03 0.871E-03 0.761E-02 -.155E+02 0.142E+02 -.337E+02 0.149E+02 -.137E+02 0.326E+02 -.691E+00 0.230E+01 -.246E+01 0.112E-03 -.871E-03 0.761E-02 0.155E+02 0.142E+02 0.337E+02 -.149E+02 -.137E+02 -.326E+02 0.691E+00 0.230E+01 0.246E+01 -.112E-03 -.871E-03 -.761E-02 ----------------------------------------------------------------------------------------------- -.185E-11 -.719E-11 -.510E-10 0.130E-12 0.369E-12 -.270E-12 0.755E-14 -.444E-14 -.138E-13 0.109E-11 0.113E-11 -.123E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.80435 0.00000 12.29310 0.000000 0.000000 0.000000 4.25548 3.28421 6.19268 -0.000000 4.659797 0.000000 7.60878 0.45208 18.53191 0.000000 -4.659797 -0.000000 8.52226 3.34087 3.09936 -0.671168 -1.280229 2.297466 10.30399 3.34087 9.37826 0.671168 -1.280229 -2.297466 3.34199 0.39543 21.62524 0.671168 1.280229 -2.297466 1.56027 0.39543 15.34633 -0.671168 1.280229 2.297466 2.33313 0.71152 3.37432 0.696843 -0.669052 0.047033 6.17782 0.71152 9.01104 -0.696843 -0.669052 -0.047033 9.53113 3.02477 21.35027 -0.696843 0.669052 -0.047033 5.68643 3.02477 15.71355 0.696843 0.669052 0.047033 9.61182 3.29586 4.19924 -1.146176 0.006864 -1.399509 9.21443 3.29586 8.27838 1.146176 0.006864 1.399509 2.25243 0.44043 20.52535 1.146176 -0.006864 1.399509 2.64983 0.44043 16.44622 -1.146176 -0.006864 -1.399509 9.15043 3.65405 1.75138 0.774039 0.252785 -0.017547 9.67582 3.65405 10.72623 -0.774039 0.252785 0.017547 2.71383 0.08225 22.97321 -0.774039 -0.252785 0.017547 2.18843 0.08225 13.99836 0.774039 -0.252785 -0.017547 7.80714 1.95847 3.00277 0.959884 2.094600 -0.258042 11.01911 1.95847 9.47484 -0.959884 2.094600 0.258042 4.05711 1.77783 21.72182 -0.959884 -2.094600 0.258042 0.84515 1.77783 15.24975 0.959884 -2.094600 -0.258042 11.10811 1.36605 1.00111 1.352467 7.365737 8.364013 7.71815 1.36605 11.47651 -1.352467 7.365737 -8.364013 0.75615 2.37024 23.72348 -1.352467 -7.365737 -8.364013 4.14611 2.37024 13.24809 1.352467 -7.365737 8.364013 5.27136 2.75608 1.59377 2.283046 -8.583427 6.388598 3.23959 2.75608 10.79159 -2.283046 -8.583427 -6.388598 6.59290 0.98022 23.13082 -2.283046 8.583427 -6.388598 8.62466 0.98022 13.93301 2.283046 8.583427 6.388598 8.58662 0.24489 0.57903 -10.832403 4.307408 1.859031 -0.07566 0.24489 11.80633 10.832403 4.307408 -1.859031 -1.88001 -0.24489 24.09944 10.832403 -4.307408 -1.859031 6.78227 -0.24489 12.87213 -10.832403 -4.307408 1.859031 8.26403 1.01433 6.71509 -4.604332 4.768604 6.588369 10.56222 1.01433 5.76253 4.604332 4.768604 -6.588369 3.60022 2.72196 18.00950 4.604332 -4.768604 -6.588369 1.30204 2.72196 18.96207 -4.604332 -4.768604 6.588369 3.25506 2.15334 6.93313 -8.067378 -10.697005 4.266605 5.25590 2.15334 5.45223 8.067378 -10.697005 -4.266605 8.60920 1.58296 17.79146 8.067378 10.697005 -4.266605 6.60836 1.58296 19.27236 -8.067378 10.697005 4.266605 13.45553 3.35080 4.78384 -4.151474 -0.567440 -9.337298 5.37072 3.35080 7.69377 4.151474 -0.567440 9.337298 -1.59128 0.38550 19.94075 4.151474 0.567440 9.337298 6.49354 0.38550 17.03082 -4.151474 0.567440 -9.337298 1.35478 1.38690 2.03626 -1.875019 -0.888860 -4.577716 7.15618 1.38690 10.34910 1.875019 -0.888860 4.577716 0.19418 2.34939 22.59608 1.875019 0.888860 4.577716 4.70808 2.34939 14.37549 -1.875019 0.888860 -4.577716 10.41078 2.56795 1.53824 1.237256 -3.320356 -2.079029 8.41548 2.56795 10.93938 -1.237256 -3.320356 2.079029 1.45348 1.16834 23.18636 -1.237256 3.320356 2.079029 3.44878 1.16834 13.78521 1.237256 3.320356 -2.079029 4.75059 1.37792 1.71010 0.837108 3.872803 -0.800077 3.76036 1.37792 10.67526 -0.837108 3.872803 0.800077 7.11367 2.35838 23.01449 -0.837108 -3.872803 0.800077 8.10389 2.35838 14.04933 0.837108 -3.872803 -0.800077 6.17258 2.29608 2.31156 -3.119487 2.374967 -2.854346 2.33837 2.29608 10.07380 3.119487 2.374967 2.854346 5.69168 1.44022 22.41303 3.119487 -2.374967 2.854346 9.52588 1.44022 14.65079 -3.119487 -2.374967 -2.854346 8.05097 1.12578 1.41352 2.453803 -3.172680 -2.687082 0.45999 1.12578 10.97184 -2.453803 -3.172680 2.687082 3.81329 2.61051 23.31108 -2.453803 3.172680 2.687082 11.40427 2.61051 13.75275 2.453803 3.172680 -2.687082 7.42143 0.17931 -0.10735 4.689483 -0.037558 2.179584 1.08952 0.17931 12.49271 -4.689483 -0.037558 -2.179584 8.05152 3.55698 0.24574 -4.689483 0.037558 -2.179584 10.77473 3.55698 12.23188 4.689483 0.037558 2.179584 7.34010 0.65261 7.73087 2.419039 0.625810 -2.845679 1.17086 0.65261 4.65449 -2.419039 0.625810 2.845679 4.52416 3.08368 16.99372 -2.419039 -0.625810 2.845679 10.69340 3.08368 20.07010 2.419039 -0.625810 -2.845679 8.56801 1.99012 7.44632 -0.454556 -3.078428 -2.652436 10.25825 1.99012 5.03130 0.454556 -3.078428 2.652436 3.29625 1.74617 17.27828 0.454556 3.078428 2.652436 1.60601 1.74617 19.69329 -0.454556 3.078428 -2.652436 3.33153 0.84582 7.46904 0.663462 4.411571 -1.434078 5.17943 0.84582 4.91632 -0.663462 4.411571 1.434078 8.53273 2.89047 17.25555 -0.663462 -4.411571 1.434078 6.68483 2.89047 19.80827 0.663462 -4.411571 -1.434078 1.78290 1.56791 6.54853 2.257592 1.376632 0.113919 6.72805 1.56791 5.83683 -2.257592 1.376632 -0.113919 -0.23394 2.16838 18.08381 -2.257592 -1.376632 -0.113919 5.13620 2.16838 18.88776 2.257592 -1.376632 0.113919 2.84296 2.33003 3.89915 1.408581 3.323467 3.249876 5.66800 2.33003 8.48622 -1.408581 3.323467 -3.249876 -1.29400 1.40627 20.73319 -1.408581 -3.323467 -3.249876 6.19626 1.40627 16.23838 1.408581 -3.323467 3.249876 8.05633 0.43440 3.86962 1.264266 -2.702448 3.661725 0.45462 0.43440 8.51574 -1.264266 -2.702448 -3.661725 3.80792 3.30190 20.85497 -1.264266 2.702448 -3.661725 11.40964 3.30190 16.20886 1.264266 2.702448 3.661725 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -429.3781894637 eV energy without entropy= -429.3781894637 energy(sigma->0) = -429.37818946 d Force = 0.1128913E+03[ 0.118E+03, 0.108E+03] d Energy = 0.1227573E+03-0.987E+01 d Force = 0.7836709E+03[ 0.235E+03, 0.133E+04] d Ewald = 0.1119390E+04-0.336E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5193660E+02 (-0.3186034E+03) number of electron 319.9999967 magnetization augmentation part 22.3043832 magnetization free energy = -0.476450813637E+03 energy without entropy= -0.476450813637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.8132309E+01 (-0.1176116E+02) number of electron 319.9999967 magnetization augmentation part 23.4560985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8741 0.8741 free energy = -0.484583123115E+03 energy without entropy= -0.484583123115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.8546202E+00 (-0.2443709E+00) number of electron 319.9999967 magnetization augmentation part 23.3419636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 1.0086 1.7846 free energy = -0.483728502892E+03 energy without entropy= -0.483728502892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.3983610E+00 (-0.1575736E+00) number of electron 319.9999967 magnetization augmentation part 23.2387106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 1.9511 0.9628 0.9628 free energy = -0.483330141914E+03 energy without entropy= -0.483330141914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1521715E-01 (-0.2346940E-01) number of electron 319.9999967 magnetization augmentation part 23.2734180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 2.0129 1.0362 1.0362 0.8828 free energy = -0.483314924768E+03 energy without entropy= -0.483314924768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1665801E-02 (-0.2943838E-02) number of electron 319.9999967 magnetization augmentation part 23.2697848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 1.8492 1.8492 0.9231 0.8831 0.8831 free energy = -0.483316590569E+03 energy without entropy= -0.483316590569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.5110487E-03 (-0.2367805E-03) number of electron 319.9999967 magnetization augmentation part 23.2697848 magnetization free energy = -0.483316079520E+03 energy without entropy= -0.483316079520E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.0461 2 -38.0461 3 -38.2887 4 -38.2887 5 -96.2242 6 -96.2242 7 -96.2242 8 -96.2242 9 -75.8612 10 -75.8611 11 -75.8612 12 -75.8611 13 -75.7271 14 -75.7271 15 -75.7271 16 -75.7271 17 -76.1138 18 -76.1138 19 -76.1138 20 -76.1138 21 -75.7285 22 -75.7285 23 -75.7285 24 -75.7285 25 -75.3720 26 -75.3720 27 -75.3720 28 -75.3720 29 -75.1340 30 -75.1340 31 -75.1340 32 -75.1340 33 -75.4698 34 -75.4698 35 -75.4698 36 -75.4698 37 -75.9697 38 -75.9697 39 -75.9697 40 -75.9697 41 -75.3561 42 -75.3561 43 -75.3561 44 -75.3561 45 -75.5188 46 -75.5188 47 -75.5188 48 -75.5188 49 -38.3733 50 -38.3732 51 -38.3733 52 -38.3732 53 -37.8833 54 -37.8833 55 -37.8833 56 -37.8833 57 -37.5956 58 -37.5956 59 -37.5956 60 -37.5956 61 -38.1893 62 -38.1894 63 -38.1893 64 -38.1894 65 -38.2571 66 -38.2570 67 -38.2571 68 -38.2570 69 -38.1454 70 -38.1454 71 -38.1454 72 -38.1454 73 -38.3806 74 -38.3806 75 -38.3806 76 -38.3806 77 -38.6184 78 -38.6185 79 -38.6184 80 -38.6185 81 -37.8581 82 -37.8581 83 -37.8581 84 -37.8581 85 -37.6989 86 -37.6988 87 -37.6989 88 -37.6988 89 -38.2105 90 -38.2105 91 -38.2105 92 -38.2105 93 -38.5249 94 -38.5249 95 -38.5249 96 -38.5249 E-fermi : -1.1003 XC(G=0): -8.1970 alpha+bet : -6.4455 Fermi energy: -1.1003291225 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2999 2.00000 2 -24.2993 2.00000 3 -24.2986 2.00000 4 -24.2980 2.00000 5 -20.4508 2.00000 6 -20.4418 2.00000 7 -20.4283 2.00000 8 -20.4189 2.00000 9 -20.1742 2.00000 10 -20.1742 2.00000 11 -20.1727 2.00000 12 -20.1721 2.00000 13 -20.1359 2.00000 14 -20.1339 2.00000 15 -20.1236 2.00000 16 -20.1203 2.00000 17 -19.9840 2.00000 18 -19.9747 2.00000 19 -19.6879 2.00000 20 -19.6797 2.00000 21 -19.5422 2.00000 22 -19.5397 2.00000 23 -19.4759 2.00000 24 -19.4742 2.00000 25 -19.4484 2.00000 26 -19.4483 2.00000 27 -19.2025 2.00000 28 -19.2025 2.00000 29 -19.1013 2.00000 30 -19.1012 2.00000 31 -18.9877 2.00000 32 -18.9877 2.00000 33 -18.8832 2.00000 34 -18.8829 2.00000 35 -18.7982 2.00000 36 -18.7976 2.00000 37 -18.6738 2.00000 38 -18.6736 2.00000 39 -18.5056 2.00000 40 -18.5055 2.00000 41 -10.4540 2.00000 42 -10.4464 2.00000 43 -10.4257 2.00000 44 -10.4175 2.00000 45 -8.2628 2.00000 46 -8.2580 2.00000 47 -8.1948 2.00000 48 -8.1875 2.00000 49 -8.0957 2.00000 50 -8.0448 2.00000 51 -8.0434 2.00000 52 -8.0076 2.00000 53 -7.9245 2.00000 54 -7.9194 2.00000 55 -7.7983 2.00000 56 -7.7956 2.00000 57 -7.2786 2.00000 58 -7.2650 2.00000 59 -7.1947 2.00000 60 -7.1551 2.00000 61 -7.0820 2.00000 62 -7.0748 2.00000 63 -7.0614 2.00000 64 -7.0191 2.00000 65 -6.9861 2.00000 66 -6.9835 2.00000 67 -6.8862 2.00000 68 -6.8144 2.00000 69 -6.7914 2.00000 70 -6.7285 2.00000 71 -6.6451 2.00000 72 -6.6088 2.00000 73 -6.5824 2.00000 74 -6.5465 2.00000 75 -6.1255 2.00000 76 -6.0957 2.00000 77 -6.0146 2.00000 78 -6.0124 2.00000 79 -5.9372 2.00000 80 -5.9117 2.00000 81 -5.8829 2.00000 82 -5.8403 2.00000 83 -5.8388 2.00000 84 -5.8056 2.00000 85 -5.6173 2.00000 86 -5.6034 2.00000 87 -5.5913 2.00000 88 -5.5575 2.00000 89 -5.5152 2.00000 90 -5.4999 2.00000 91 -5.4662 2.00000 92 -5.4345 2.00000 93 -5.3302 2.00000 94 -5.2963 2.00000 95 -5.2632 2.00000 96 -5.1885 2.00000 97 -5.0762 2.00000 98 -5.0171 2.00000 99 -4.9874 2.00000 100 -4.9199 2.00000 101 -4.8657 2.00000 102 -4.8344 2.00000 103 -4.8193 2.00000 104 -4.7750 2.00000 105 -4.2036 2.00000 106 -4.1797 2.00000 107 -4.1160 2.00000 108 -4.0186 2.00000 109 -3.9462 2.00000 110 -3.9216 2.00000 111 -3.8932 2.00000 112 -3.8921 2.00000 113 -3.8916 2.00000 114 -3.8626 2.00000 115 -3.7906 2.00000 116 -3.7410 2.00000 117 -3.7255 2.00000 118 -3.6916 2.00000 119 -3.6578 2.00000 120 -3.6477 2.00000 121 -3.6356 2.00000 122 -3.5781 2.00000 123 -3.5761 2.00000 124 -3.5456 2.00000 125 -3.2484 2.00000 126 -3.2426 2.00000 127 -3.0580 2.00000 128 -3.0453 2.00000 129 -2.8431 2.00000 130 -2.8399 2.00000 131 -2.4364 2.00000 132 -2.4107 2.00000 133 -2.3888 2.00000 134 -2.3779 2.00000 135 -2.3429 2.00000 136 -2.3290 2.00000 137 -2.2896 2.00000 138 -2.2785 2.00000 139 -2.2461 2.00000 140 -2.2318 2.00000 141 -2.2001 2.00000 142 -2.1867 2.00000 143 -2.1857 2.00000 144 -2.1745 2.00000 145 -2.1334 2.00000 146 -2.1120 2.00000 147 -2.0939 2.00000 148 -2.0729 2.00000 149 -2.0361 2.00000 150 -2.0173 2.00000 151 -1.9817 2.00000 152 -1.9726 2.00000 153 -1.9283 2.00000 154 -1.9206 2.00000 155 -1.8146 2.00000 156 -1.7945 2.00000 157 -1.6479 2.00000 158 -1.6167 2.00000 159 -1.4036 2.00000 160 -1.4017 2.00000 161 2.6439 0.00000 162 2.9881 0.00000 163 3.1391 0.00000 164 3.9311 0.00000 165 4.0533 0.00000 166 4.7072 0.00000 167 4.8989 0.00000 168 4.9236 0.00000 169 5.4079 0.00000 170 5.5226 0.00000 171 5.6378 0.00000 172 5.6646 0.00000 173 5.7907 0.00000 174 5.8475 0.00000 175 5.9008 0.00000 176 5.9416 0.00000 177 5.9630 0.00000 178 5.9862 0.00000 179 5.9931 0.00000 180 6.1585 0.00000 181 6.3759 0.00000 182 6.3815 0.00000 183 6.4947 0.00000 184 6.5223 0.00000 185 6.6999 0.00000 186 6.7090 0.00000 187 6.7270 0.00000 188 6.7401 0.00000 189 6.9532 0.00000 190 7.0251 0.00000 191 7.0261 0.00000 192 7.0689 0.00000 193 7.2645 0.00000 194 7.2936 0.00000 195 7.3307 0.00000 196 7.3865 0.00000 197 7.4074 0.00000 198 7.5315 0.00000 199 7.5658 0.00000 200 7.5700 0.00000 201 7.6103 0.00000 202 7.7723 0.00000 203 7.8465 0.00000 204 7.8537 0.00000 205 7.9153 0.00000 206 7.9620 0.00000 207 7.9779 0.00000 208 8.0731 0.00000 209 8.1705 0.00000 210 8.3049 0.00000 211 8.3315 0.00000 212 8.3972 0.00000 213 8.4766 0.00000 214 8.5745 0.00000 215 8.6192 0.00000 216 8.6445 0.00000 217 8.6505 0.00000 218 8.7091 0.00000 219 8.7516 0.00000 220 8.7591 0.00000 221 8.8531 0.00000 222 8.8848 0.00000 223 8.8874 0.00000 224 9.0889 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.2972 2.00000 2 -24.2967 2.00000 3 -24.2963 2.00000 4 -24.2955 2.00000 5 -20.4350 2.00000 6 -20.4294 2.00000 7 -20.4210 2.00000 8 -20.4142 2.00000 9 -20.2662 2.00000 10 -20.2620 2.00000 11 -20.1938 2.00000 12 -20.1901 2.00000 13 -20.1446 2.00000 14 -20.1378 2.00000 15 -20.1236 2.00000 16 -20.1207 2.00000 17 -19.9385 2.00000 18 -19.9363 2.00000 19 -19.6830 2.00000 20 -19.6798 2.00000 21 -19.5316 2.00000 22 -19.5300 2.00000 23 -19.4513 2.00000 24 -19.4501 2.00000 25 -19.4384 2.00000 26 -19.4374 2.00000 27 -19.2469 2.00000 28 -19.2201 2.00000 29 -19.0891 2.00000 30 -19.0875 2.00000 31 -19.0071 2.00000 32 -18.9631 2.00000 33 -18.8817 2.00000 34 -18.8669 2.00000 35 -18.7929 2.00000 36 -18.7758 2.00000 37 -18.6827 2.00000 38 -18.6823 2.00000 39 -18.4971 2.00000 40 -18.4971 2.00000 41 -10.4885 2.00000 42 -10.4843 2.00000 43 -10.4696 2.00000 44 -10.4531 2.00000 45 -8.2316 2.00000 46 -8.2184 2.00000 47 -8.1228 2.00000 48 -8.1071 2.00000 49 -8.0432 2.00000 50 -8.0219 2.00000 51 -7.9811 2.00000 52 -7.9497 2.00000 53 -7.9336 2.00000 54 -7.8989 2.00000 55 -7.8606 2.00000 56 -7.8080 2.00000 57 -7.3345 2.00000 58 -7.3233 2.00000 59 -7.2146 2.00000 60 -7.1943 2.00000 61 -7.1380 2.00000 62 -7.0661 2.00000 63 -6.9915 2.00000 64 -6.9600 2.00000 65 -6.9250 2.00000 66 -6.8910 2.00000 67 -6.8641 2.00000 68 -6.7968 2.00000 69 -6.7517 2.00000 70 -6.7019 2.00000 71 -6.6712 2.00000 72 -6.5490 2.00000 73 -6.4886 2.00000 74 -6.3907 2.00000 75 -6.2990 2.00000 76 -6.2426 2.00000 77 -6.1338 2.00000 78 -6.0703 2.00000 79 -5.9772 2.00000 80 -5.9033 2.00000 81 -5.8429 2.00000 82 -5.8374 2.00000 83 -5.7963 2.00000 84 -5.7348 2.00000 85 -5.7140 2.00000 86 -5.6076 2.00000 87 -5.5787 2.00000 88 -5.5417 2.00000 89 -5.4920 2.00000 90 -5.4238 2.00000 91 -5.4049 2.00000 92 -5.3212 2.00000 93 -5.2973 2.00000 94 -5.2276 2.00000 95 -5.1571 2.00000 96 -5.1126 2.00000 97 -5.0982 2.00000 98 -5.0650 2.00000 99 -4.9989 2.00000 100 -4.9672 2.00000 101 -4.9313 2.00000 102 -4.8578 2.00000 103 -4.8212 2.00000 104 -4.7934 2.00000 105 -4.2310 2.00000 106 -4.1982 2.00000 107 -4.1630 2.00000 108 -4.1065 2.00000 109 -4.0868 2.00000 110 -4.0377 2.00000 111 -3.9973 2.00000 112 -3.9732 2.00000 113 -3.9075 2.00000 114 -3.8668 2.00000 115 -3.8320 2.00000 116 -3.7834 2.00000 117 -3.7555 2.00000 118 -3.7112 2.00000 119 -3.7039 2.00000 120 -3.6629 2.00000 121 -3.6500 2.00000 122 -3.6172 2.00000 123 -3.5787 2.00000 124 -3.5458 2.00000 125 -3.2368 2.00000 126 -3.2345 2.00000 127 -2.9797 2.00000 128 -2.9677 2.00000 129 -2.8035 2.00000 130 -2.7785 2.00000 131 -2.5069 2.00000 132 -2.4825 2.00000 133 -2.4648 2.00000 134 -2.4322 2.00000 135 -2.3914 2.00000 136 -2.3693 2.00000 137 -2.3332 2.00000 138 -2.2930 2.00000 139 -2.2844 2.00000 140 -2.2306 2.00000 141 -2.2252 2.00000 142 -2.2128 2.00000 143 -2.2069 2.00000 144 -2.1791 2.00000 145 -2.1445 2.00000 146 -2.1341 2.00000 147 -2.0863 2.00000 148 -2.0825 2.00000 149 -2.0564 2.00000 150 -2.0242 2.00000 151 -1.9815 2.00000 152 -1.9382 2.00000 153 -1.9070 2.00000 154 -1.8999 2.00000 155 -1.8166 2.00000 156 -1.7721 2.00000 157 -1.6536 2.00000 158 -1.6341 2.00000 159 -1.4783 2.00000 160 -1.3511 2.00000 161 3.4019 0.00000 162 3.5842 0.00000 163 3.8112 0.00000 164 4.2385 0.00000 165 4.4601 0.00000 166 4.5608 0.00000 167 4.6570 0.00000 168 4.9272 0.00000 169 5.1038 0.00000 170 5.3160 0.00000 171 5.4466 0.00000 172 5.5535 0.00000 173 5.7485 0.00000 174 5.7745 0.00000 175 5.8446 0.00000 176 6.0344 0.00000 177 6.0407 0.00000 178 6.0667 0.00000 179 6.1612 0.00000 180 6.2110 0.00000 181 6.2451 0.00000 182 6.3202 0.00000 183 6.3774 0.00000 184 6.4338 0.00000 185 6.4997 0.00000 186 6.5775 0.00000 187 6.6469 0.00000 188 6.7274 0.00000 189 6.8173 0.00000 190 6.9603 0.00000 191 7.0229 0.00000 192 7.0333 0.00000 193 7.0880 0.00000 194 7.1792 0.00000 195 7.1993 0.00000 196 7.2154 0.00000 197 7.3232 0.00000 198 7.3531 0.00000 199 7.3736 0.00000 200 7.4878 0.00000 201 7.5400 0.00000 202 7.7009 0.00000 203 7.7465 0.00000 204 7.8349 0.00000 205 7.8936 0.00000 206 7.9347 0.00000 207 8.0165 0.00000 208 8.0946 0.00000 209 8.1958 0.00000 210 8.2278 0.00000 211 8.2721 0.00000 212 8.3597 0.00000 213 8.3684 0.00000 214 8.4851 0.00000 215 8.5554 0.00000 216 8.6230 0.00000 217 8.7178 0.00000 218 8.7504 0.00000 219 8.7740 0.00000 220 8.8594 0.00000 221 8.9133 0.00000 222 9.0228 0.00000 223 9.1029 0.00000 224 9.1598 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.2962 2.00000 2 -24.2957 2.00000 3 -24.2954 2.00000 4 -24.2950 2.00000 5 -20.4275 2.00000 6 -20.4218 2.00000 7 -20.4215 2.00000 8 -20.4149 2.00000 9 -20.2665 2.00000 10 -20.2631 2.00000 11 -20.2287 2.00000 12 -20.2244 2.00000 13 -20.1374 2.00000 14 -20.1357 2.00000 15 -20.1316 2.00000 16 -20.1289 2.00000 17 -19.9246 2.00000 18 -19.9233 2.00000 19 -19.6792 2.00000 20 -19.6782 2.00000 21 -19.5271 2.00000 22 -19.5262 2.00000 23 -19.4428 2.00000 24 -19.4418 2.00000 25 -19.4369 2.00000 26 -19.4358 2.00000 27 -19.2447 2.00000 28 -19.2446 2.00000 29 -19.0868 2.00000 30 -19.0867 2.00000 31 -18.9808 2.00000 32 -18.9807 2.00000 33 -18.8714 2.00000 34 -18.8712 2.00000 35 -18.7800 2.00000 36 -18.7798 2.00000 37 -18.6868 2.00000 38 -18.6863 2.00000 39 -18.4937 2.00000 40 -18.4935 2.00000 41 -10.4983 2.00000 42 -10.4974 2.00000 43 -10.4753 2.00000 44 -10.4744 2.00000 45 -8.2137 2.00000 46 -8.1906 2.00000 47 -8.1147 2.00000 48 -8.0802 2.00000 49 -8.0053 2.00000 50 -8.0004 2.00000 51 -7.9915 2.00000 52 -7.9784 2.00000 53 -7.9009 2.00000 54 -7.8954 2.00000 55 -7.8421 2.00000 56 -7.8294 2.00000 57 -7.3701 2.00000 58 -7.3585 2.00000 59 -7.2210 2.00000 60 -7.1958 2.00000 61 -7.1514 2.00000 62 -7.0405 2.00000 63 -7.0167 2.00000 64 -6.9210 2.00000 65 -6.9015 2.00000 66 -6.8648 2.00000 67 -6.8495 2.00000 68 -6.7778 2.00000 69 -6.7510 2.00000 70 -6.6404 2.00000 71 -6.6231 2.00000 72 -6.5641 2.00000 73 -6.4439 2.00000 74 -6.4359 2.00000 75 -6.3609 2.00000 76 -6.3071 2.00000 77 -6.1262 2.00000 78 -6.0818 2.00000 79 -5.9964 2.00000 80 -5.8835 2.00000 81 -5.8729 2.00000 82 -5.7928 2.00000 83 -5.7730 2.00000 84 -5.7101 2.00000 85 -5.7006 2.00000 86 -5.6594 2.00000 87 -5.5961 2.00000 88 -5.5546 2.00000 89 -5.5057 2.00000 90 -5.4081 2.00000 91 -5.3491 2.00000 92 -5.3333 2.00000 93 -5.2646 2.00000 94 -5.2540 2.00000 95 -5.1617 2.00000 96 -5.1174 2.00000 97 -5.0696 2.00000 98 -4.9955 2.00000 99 -4.9522 2.00000 100 -4.9485 2.00000 101 -4.9358 2.00000 102 -4.8609 2.00000 103 -4.8253 2.00000 104 -4.8245 2.00000 105 -4.2926 2.00000 106 -4.2517 2.00000 107 -4.1782 2.00000 108 -4.1486 2.00000 109 -4.1423 2.00000 110 -4.0438 2.00000 111 -4.0279 2.00000 112 -4.0201 2.00000 113 -3.9432 2.00000 114 -3.8516 2.00000 115 -3.8442 2.00000 116 -3.7780 2.00000 117 -3.7389 2.00000 118 -3.6901 2.00000 119 -3.6897 2.00000 120 -3.6769 2.00000 121 -3.6605 2.00000 122 -3.6101 2.00000 123 -3.5646 2.00000 124 -3.5635 2.00000 125 -3.2642 2.00000 126 -3.2590 2.00000 127 -2.9587 2.00000 128 -2.9418 2.00000 129 -2.7781 2.00000 130 -2.7649 2.00000 131 -2.5480 2.00000 132 -2.5177 2.00000 133 -2.4875 2.00000 134 -2.4743 2.00000 135 -2.3621 2.00000 136 -2.3462 2.00000 137 -2.3458 2.00000 138 -2.3000 2.00000 139 -2.2653 2.00000 140 -2.2459 2.00000 141 -2.2269 2.00000 142 -2.2207 2.00000 143 -2.1880 2.00000 144 -2.1733 2.00000 145 -2.1591 2.00000 146 -2.1347 2.00000 147 -2.1097 2.00000 148 -2.0928 2.00000 149 -2.0261 2.00000 150 -2.0167 2.00000 151 -2.0119 2.00000 152 -2.0016 2.00000 153 -1.9133 2.00000 154 -1.8817 2.00000 155 -1.8016 2.00000 156 -1.7781 2.00000 157 -1.6547 2.00000 158 -1.6365 2.00000 159 -1.4109 2.00000 160 -1.4064 2.00000 161 3.6710 0.00000 162 3.8369 0.00000 163 4.0689 0.00000 164 4.5453 0.00000 165 4.5559 0.00000 166 4.6169 0.00000 167 4.6730 0.00000 168 5.0346 0.00000 169 5.1216 0.00000 170 5.1819 0.00000 171 5.3680 0.00000 172 5.3695 0.00000 173 5.6116 0.00000 174 5.7058 0.00000 175 5.7532 0.00000 176 5.8369 0.00000 177 5.8665 0.00000 178 6.0776 0.00000 179 6.1007 0.00000 180 6.1455 0.00000 181 6.1571 0.00000 182 6.3865 0.00000 183 6.4395 0.00000 184 6.4541 0.00000 185 6.4626 0.00000 186 6.5468 0.00000 187 6.5689 0.00000 188 6.6891 0.00000 189 6.6935 0.00000 190 6.8444 0.00000 191 7.0033 0.00000 192 7.0360 0.00000 193 7.0655 0.00000 194 7.1708 0.00000 195 7.1918 0.00000 196 7.2209 0.00000 197 7.3242 0.00000 198 7.3630 0.00000 199 7.3820 0.00000 200 7.4753 0.00000 201 7.5616 0.00000 202 7.6872 0.00000 203 7.7094 0.00000 204 7.8473 0.00000 205 7.9091 0.00000 206 7.9401 0.00000 207 7.9844 0.00000 208 8.0492 0.00000 209 8.0537 0.00000 210 8.2333 0.00000 211 8.3259 0.00000 212 8.3317 0.00000 213 8.4286 0.00000 214 8.5273 0.00000 215 8.5725 0.00000 216 8.6243 0.00000 217 8.7807 0.00000 218 8.8402 0.00000 219 8.8672 0.00000 220 8.9401 0.00000 221 9.0088 0.00000 222 9.0649 0.00000 223 9.1330 0.00000 224 9.1752 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.2980 2.00000 2 -24.2976 2.00000 3 -24.2970 2.00000 4 -24.2964 2.00000 5 -20.4423 2.00000 6 -20.4355 2.00000 7 -20.4256 2.00000 8 -20.4181 2.00000 9 -20.2350 2.00000 10 -20.2325 2.00000 11 -20.1875 2.00000 12 -20.1852 2.00000 13 -20.1354 2.00000 14 -20.1312 2.00000 15 -20.1213 2.00000 16 -20.1185 2.00000 17 -19.9486 2.00000 18 -19.9460 2.00000 19 -19.6796 2.00000 20 -19.6768 2.00000 21 -19.5337 2.00000 22 -19.5318 2.00000 23 -19.4668 2.00000 24 -19.4666 2.00000 25 -19.4482 2.00000 26 -19.4470 2.00000 27 -19.2328 2.00000 28 -19.2178 2.00000 29 -19.0915 2.00000 30 -19.0910 2.00000 31 -18.9963 2.00000 32 -18.9713 2.00000 33 -18.8815 2.00000 34 -18.8735 2.00000 35 -18.7953 2.00000 36 -18.7847 2.00000 37 -18.6808 2.00000 38 -18.6806 2.00000 39 -18.4999 2.00000 40 -18.4999 2.00000 41 -10.4702 2.00000 42 -10.4644 2.00000 43 -10.4479 2.00000 44 -10.4368 2.00000 45 -8.2402 2.00000 46 -8.2309 2.00000 47 -8.1462 2.00000 48 -8.1401 2.00000 49 -8.0532 2.00000 50 -8.0331 2.00000 51 -8.0232 2.00000 52 -7.9766 2.00000 53 -7.9641 2.00000 54 -7.9054 2.00000 55 -7.8093 2.00000 56 -7.8026 2.00000 57 -7.2713 2.00000 58 -7.2606 2.00000 59 -7.2228 2.00000 60 -7.1646 2.00000 61 -7.1446 2.00000 62 -7.0454 2.00000 63 -7.0261 2.00000 64 -6.9653 2.00000 65 -6.9609 2.00000 66 -6.8762 2.00000 67 -6.8682 2.00000 68 -6.8090 2.00000 69 -6.7622 2.00000 70 -6.6920 2.00000 71 -6.6823 2.00000 72 -6.6487 2.00000 73 -6.4961 2.00000 74 -6.4025 2.00000 75 -6.2430 2.00000 76 -6.2292 2.00000 77 -6.0473 2.00000 78 -6.0174 2.00000 79 -5.9553 2.00000 80 -5.9125 2.00000 81 -5.8953 2.00000 82 -5.8489 2.00000 83 -5.8005 2.00000 84 -5.7758 2.00000 85 -5.6933 2.00000 86 -5.6618 2.00000 87 -5.5733 2.00000 88 -5.5694 2.00000 89 -5.5065 2.00000 90 -5.4835 2.00000 91 -5.4322 2.00000 92 -5.4036 2.00000 93 -5.2934 2.00000 94 -5.2689 2.00000 95 -5.2328 2.00000 96 -5.1790 2.00000 97 -5.1410 2.00000 98 -5.0234 2.00000 99 -5.0114 2.00000 100 -4.9406 2.00000 101 -4.9049 2.00000 102 -4.8896 2.00000 103 -4.7838 2.00000 104 -4.7560 2.00000 105 -4.2189 2.00000 106 -4.1329 2.00000 107 -4.1069 2.00000 108 -4.0653 2.00000 109 -4.0457 2.00000 110 -4.0060 2.00000 111 -3.9546 2.00000 112 -3.9408 2.00000 113 -3.8957 2.00000 114 -3.8219 2.00000 115 -3.7981 2.00000 116 -3.7641 2.00000 117 -3.7413 2.00000 118 -3.7282 2.00000 119 -3.6927 2.00000 120 -3.6801 2.00000 121 -3.6316 2.00000 122 -3.5996 2.00000 123 -3.5838 2.00000 124 -3.5350 2.00000 125 -3.2424 2.00000 126 -3.2388 2.00000 127 -3.0064 2.00000 128 -3.0013 2.00000 129 -2.8164 2.00000 130 -2.7984 2.00000 131 -2.4763 2.00000 132 -2.4582 2.00000 133 -2.4208 2.00000 134 -2.3925 2.00000 135 -2.3790 2.00000 136 -2.3343 2.00000 137 -2.3226 2.00000 138 -2.2907 2.00000 139 -2.2566 2.00000 140 -2.2262 2.00000 141 -2.2187 2.00000 142 -2.2099 2.00000 143 -2.1782 2.00000 144 -2.1681 2.00000 145 -2.1594 2.00000 146 -2.1381 2.00000 147 -2.0865 2.00000 148 -2.0633 2.00000 149 -2.0541 2.00000 150 -2.0163 2.00000 151 -2.0041 2.00000 152 -1.9564 2.00000 153 -1.9343 2.00000 154 -1.9116 2.00000 155 -1.8116 2.00000 156 -1.7809 2.00000 157 -1.6500 2.00000 158 -1.6307 2.00000 159 -1.4487 2.00000 160 -1.3741 2.00000 161 3.0699 0.00000 162 3.2990 0.00000 163 3.5223 0.00000 164 4.0462 0.00000 165 4.3179 0.00000 166 4.6944 0.00000 167 4.7966 0.00000 168 4.8515 0.00000 169 5.3211 0.00000 170 5.4397 0.00000 171 5.5104 0.00000 172 5.6644 0.00000 173 5.7160 0.00000 174 5.8294 0.00000 175 5.8659 0.00000 176 5.8994 0.00000 177 5.9734 0.00000 178 6.0075 0.00000 179 6.1210 0.00000 180 6.1698 0.00000 181 6.2414 0.00000 182 6.2539 0.00000 183 6.4460 0.00000 184 6.4901 0.00000 185 6.6031 0.00000 186 6.6330 0.00000 187 6.7606 0.00000 188 6.8582 0.00000 189 6.8736 0.00000 190 6.9679 0.00000 191 6.9954 0.00000 192 7.1082 0.00000 193 7.1651 0.00000 194 7.2273 0.00000 195 7.2809 0.00000 196 7.2924 0.00000 197 7.3829 0.00000 198 7.4164 0.00000 199 7.4459 0.00000 200 7.4662 0.00000 201 7.5481 0.00000 202 7.7040 0.00000 203 7.7632 0.00000 204 7.8169 0.00000 205 7.8720 0.00000 206 7.9099 0.00000 207 7.9878 0.00000 208 8.0666 0.00000 209 8.1459 0.00000 210 8.2017 0.00000 211 8.2253 0.00000 212 8.4097 0.00000 213 8.4221 0.00000 214 8.4898 0.00000 215 8.6295 0.00000 216 8.6691 0.00000 217 8.6844 0.00000 218 8.7515 0.00000 219 8.8024 0.00000 220 8.8949 0.00000 221 8.9298 0.00000 222 9.0096 0.00000 223 9.0222 0.00000 224 9.0862 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.2955 2.00000 2 -24.2953 2.00000 3 -24.2948 2.00000 4 -24.2943 2.00000 5 -20.4346 2.00000 6 -20.4299 2.00000 7 -20.4246 2.00000 8 -20.4190 2.00000 9 -20.2702 2.00000 10 -20.2677 2.00000 11 -20.2231 2.00000 12 -20.2218 2.00000 13 -20.1330 2.00000 14 -20.1268 2.00000 15 -20.1214 2.00000 16 -20.1184 2.00000 17 -19.9130 2.00000 18 -19.9126 2.00000 19 -19.6701 2.00000 20 -19.6688 2.00000 21 -19.5148 2.00000 22 -19.5138 2.00000 23 -19.4656 2.00000 24 -19.4642 2.00000 25 -19.4572 2.00000 26 -19.4548 2.00000 27 -19.2679 2.00000 28 -19.2543 2.00000 29 -19.0758 2.00000 30 -19.0733 2.00000 31 -18.9904 2.00000 32 -18.9652 2.00000 33 -18.8744 2.00000 34 -18.8666 2.00000 35 -18.7863 2.00000 36 -18.7758 2.00000 37 -18.6923 2.00000 38 -18.6923 2.00000 39 -18.4919 2.00000 40 -18.4918 2.00000 41 -10.4995 2.00000 42 -10.4810 2.00000 43 -10.4619 2.00000 44 -10.4430 2.00000 45 -8.1841 2.00000 46 -8.1734 2.00000 47 -8.0838 2.00000 48 -8.0822 2.00000 49 -8.0641 2.00000 50 -8.0496 2.00000 51 -8.0063 2.00000 52 -7.9666 2.00000 53 -7.9215 2.00000 54 -7.8982 2.00000 55 -7.7927 2.00000 56 -7.7762 2.00000 57 -7.3067 2.00000 58 -7.2615 2.00000 59 -7.2334 2.00000 60 -7.1930 2.00000 61 -7.0960 2.00000 62 -7.0300 2.00000 63 -7.0003 2.00000 64 -6.9712 2.00000 65 -6.8977 2.00000 66 -6.8733 2.00000 67 -6.8031 2.00000 68 -6.7733 2.00000 69 -6.7402 2.00000 70 -6.7000 2.00000 71 -6.6398 2.00000 72 -6.5719 2.00000 73 -6.3513 2.00000 74 -6.2918 2.00000 75 -6.2661 2.00000 76 -6.1823 2.00000 77 -6.1674 2.00000 78 -6.1295 2.00000 79 -5.9629 2.00000 80 -5.9056 2.00000 81 -5.8893 2.00000 82 -5.8124 2.00000 83 -5.7838 2.00000 84 -5.7765 2.00000 85 -5.7398 2.00000 86 -5.6852 2.00000 87 -5.6579 2.00000 88 -5.6005 2.00000 89 -5.5264 2.00000 90 -5.4912 2.00000 91 -5.4503 2.00000 92 -5.4394 2.00000 93 -5.3881 2.00000 94 -5.3500 2.00000 95 -5.2821 2.00000 96 -5.2525 2.00000 97 -5.2170 2.00000 98 -5.1425 2.00000 99 -4.9938 2.00000 100 -4.9472 2.00000 101 -4.8662 2.00000 102 -4.8308 2.00000 103 -4.7811 2.00000 104 -4.7455 2.00000 105 -4.2200 2.00000 106 -4.1961 2.00000 107 -4.1308 2.00000 108 -4.0929 2.00000 109 -4.0512 2.00000 110 -4.0168 2.00000 111 -3.9597 2.00000 112 -3.9474 2.00000 113 -3.9178 2.00000 114 -3.8778 2.00000 115 -3.8562 2.00000 116 -3.7909 2.00000 117 -3.7419 2.00000 118 -3.7414 2.00000 119 -3.7097 2.00000 120 -3.6669 2.00000 121 -3.6435 2.00000 122 -3.6045 2.00000 123 -3.5662 2.00000 124 -3.5254 2.00000 125 -3.2603 2.00000 126 -3.2581 2.00000 127 -2.9462 2.00000 128 -2.9424 2.00000 129 -2.7475 2.00000 130 -2.7091 2.00000 131 -2.5434 2.00000 132 -2.5318 2.00000 133 -2.4833 2.00000 134 -2.4174 2.00000 135 -2.3908 2.00000 136 -2.3704 2.00000 137 -2.3505 2.00000 138 -2.3093 2.00000 139 -2.2760 2.00000 140 -2.2433 2.00000 141 -2.2122 2.00000 142 -2.1998 2.00000 143 -2.1826 2.00000 144 -2.1603 2.00000 145 -2.1504 2.00000 146 -2.1437 2.00000 147 -2.1013 2.00000 148 -2.0690 2.00000 149 -2.0502 2.00000 150 -2.0322 2.00000 151 -2.0027 2.00000 152 -1.9826 2.00000 153 -1.9425 2.00000 154 -1.9258 2.00000 155 -1.7996 2.00000 156 -1.7784 2.00000 157 -1.6557 2.00000 158 -1.6386 2.00000 159 -1.4565 2.00000 160 -1.3843 2.00000 161 3.7551 0.00000 162 3.8562 0.00000 163 4.0981 0.00000 164 4.3090 0.00000 165 4.6375 0.00000 166 4.6628 0.00000 167 4.7125 0.00000 168 4.8547 0.00000 169 5.0949 0.00000 170 5.1861 0.00000 171 5.4028 0.00000 172 5.5139 0.00000 173 5.5838 0.00000 174 5.6155 0.00000 175 5.7089 0.00000 176 5.8520 0.00000 177 5.9341 0.00000 178 6.0015 0.00000 179 6.0887 0.00000 180 6.1374 0.00000 181 6.1855 0.00000 182 6.2407 0.00000 183 6.3276 0.00000 184 6.3851 0.00000 185 6.4575 0.00000 186 6.5265 0.00000 187 6.5670 0.00000 188 6.6840 0.00000 189 6.8217 0.00000 190 6.9082 0.00000 191 7.0117 0.00000 192 7.0800 0.00000 193 7.1252 0.00000 194 7.1636 0.00000 195 7.2520 0.00000 196 7.3013 0.00000 197 7.3673 0.00000 198 7.4300 0.00000 199 7.4386 0.00000 200 7.4893 0.00000 201 7.5915 0.00000 202 7.6148 0.00000 203 7.6283 0.00000 204 7.7070 0.00000 205 7.7750 0.00000 206 7.8664 0.00000 207 7.9842 0.00000 208 8.0631 0.00000 209 8.1741 0.00000 210 8.2525 0.00000 211 8.2748 0.00000 212 8.3756 0.00000 213 8.4123 0.00000 214 8.4579 0.00000 215 8.4952 0.00000 216 8.6159 0.00000 217 8.6922 0.00000 218 8.7250 0.00000 219 8.8761 0.00000 220 8.9144 0.00000 221 8.9675 0.00000 222 9.0847 0.00000 223 9.1049 0.00000 224 9.2679 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2940 2.00000 2 -24.2936 2.00000 3 -24.2936 2.00000 4 -24.2933 2.00000 5 -20.4328 2.00000 6 -20.4313 2.00000 7 -20.4247 2.00000 8 -20.4229 2.00000 9 -20.2776 2.00000 10 -20.2759 2.00000 11 -20.2461 2.00000 12 -20.2446 2.00000 13 -20.1230 2.00000 14 -20.1217 2.00000 15 -20.1190 2.00000 16 -20.1178 2.00000 17 -19.8957 2.00000 18 -19.8957 2.00000 19 -19.6637 2.00000 20 -19.6614 2.00000 21 -19.5115 2.00000 22 -19.5002 2.00000 23 -19.4738 2.00000 24 -19.4718 2.00000 25 -19.4617 2.00000 26 -19.4548 2.00000 27 -19.2861 2.00000 28 -19.2856 2.00000 29 -19.0635 2.00000 30 -19.0633 2.00000 31 -18.9740 2.00000 32 -18.9738 2.00000 33 -18.8673 2.00000 34 -18.8671 2.00000 35 -18.7773 2.00000 36 -18.7771 2.00000 37 -18.7001 2.00000 38 -18.7001 2.00000 39 -18.4869 2.00000 40 -18.4869 2.00000 41 -10.5143 2.00000 42 -10.4875 2.00000 43 -10.4628 2.00000 44 -10.4345 2.00000 45 -8.0997 2.00000 46 -8.0881 2.00000 47 -8.0745 2.00000 48 -8.0613 2.00000 49 -8.0603 2.00000 50 -8.0425 2.00000 51 -8.0328 2.00000 52 -8.0280 2.00000 53 -7.8969 2.00000 54 -7.8781 2.00000 55 -7.7623 2.00000 56 -7.7543 2.00000 57 -7.3108 2.00000 58 -7.2577 2.00000 59 -7.2487 2.00000 60 -7.2469 2.00000 61 -7.0898 2.00000 62 -7.0556 2.00000 63 -7.0039 2.00000 64 -6.9804 2.00000 65 -6.9071 2.00000 66 -6.7955 2.00000 67 -6.7488 2.00000 68 -6.7343 2.00000 69 -6.7280 2.00000 70 -6.5416 2.00000 71 -6.5010 2.00000 72 -6.4957 2.00000 73 -6.3497 2.00000 74 -6.3387 2.00000 75 -6.3123 2.00000 76 -6.2761 2.00000 77 -6.1828 2.00000 78 -6.0771 2.00000 79 -5.9527 2.00000 80 -5.9381 2.00000 81 -5.8842 2.00000 82 -5.8679 2.00000 83 -5.8085 2.00000 84 -5.7692 2.00000 85 -5.7672 2.00000 86 -5.6297 2.00000 87 -5.5877 2.00000 88 -5.5774 2.00000 89 -5.5614 2.00000 90 -5.5379 2.00000 91 -5.5333 2.00000 92 -5.4844 2.00000 93 -5.4359 2.00000 94 -5.3973 2.00000 95 -5.3972 2.00000 96 -5.3634 2.00000 97 -5.3135 2.00000 98 -5.3086 2.00000 99 -4.9608 2.00000 100 -4.9454 2.00000 101 -4.8587 2.00000 102 -4.8057 2.00000 103 -4.7366 2.00000 104 -4.7229 2.00000 105 -4.2596 2.00000 106 -4.2218 2.00000 107 -4.0810 2.00000 108 -4.0730 2.00000 109 -4.0279 2.00000 110 -4.0151 2.00000 111 -3.9829 2.00000 112 -3.9542 2.00000 113 -3.9384 2.00000 114 -3.8328 2.00000 115 -3.8271 2.00000 116 -3.8259 2.00000 117 -3.7872 2.00000 118 -3.7131 2.00000 119 -3.7096 2.00000 120 -3.6834 2.00000 121 -3.6275 2.00000 122 -3.5944 2.00000 123 -3.5835 2.00000 124 -3.5151 2.00000 125 -3.3138 2.00000 126 -3.3063 2.00000 127 -2.8828 2.00000 128 -2.8773 2.00000 129 -2.6697 2.00000 130 -2.6584 2.00000 131 -2.5915 2.00000 132 -2.5548 2.00000 133 -2.5017 2.00000 134 -2.4915 2.00000 135 -2.4202 2.00000 136 -2.3630 2.00000 137 -2.3526 2.00000 138 -2.3167 2.00000 139 -2.3119 2.00000 140 -2.2780 2.00000 141 -2.1973 2.00000 142 -2.1851 2.00000 143 -2.1557 2.00000 144 -2.1475 2.00000 145 -2.1331 2.00000 146 -2.1189 2.00000 147 -2.0976 2.00000 148 -2.0952 2.00000 149 -2.0732 2.00000 150 -2.0389 2.00000 151 -2.0111 2.00000 152 -1.9830 2.00000 153 -1.9658 2.00000 154 -1.9509 2.00000 155 -1.7950 2.00000 156 -1.7819 2.00000 157 -1.6569 2.00000 158 -1.6371 2.00000 159 -1.4273 2.00000 160 -1.4185 2.00000 161 4.3222 0.00000 162 4.3285 0.00000 163 4.5636 0.00000 164 4.5959 0.00000 165 4.6179 0.00000 166 4.6935 0.00000 167 4.8278 0.00000 168 4.8364 0.00000 169 4.9196 0.00000 170 5.0522 0.00000 171 5.0725 0.00000 172 5.2459 0.00000 173 5.3626 0.00000 174 5.3963 0.00000 175 5.6288 0.00000 176 5.8376 0.00000 177 5.8509 0.00000 178 5.9273 0.00000 179 5.9744 0.00000 180 6.1133 0.00000 181 6.1838 0.00000 182 6.3086 0.00000 183 6.3440 0.00000 184 6.3521 0.00000 185 6.4081 0.00000 186 6.4256 0.00000 187 6.4836 0.00000 188 6.6344 0.00000 189 6.7704 0.00000 190 6.8184 0.00000 191 6.8992 0.00000 192 7.0011 0.00000 193 7.0040 0.00000 194 7.2128 0.00000 195 7.2746 0.00000 196 7.3459 0.00000 197 7.3562 0.00000 198 7.4022 0.00000 199 7.4053 0.00000 200 7.5501 0.00000 201 7.5616 0.00000 202 7.6185 0.00000 203 7.6731 0.00000 204 7.6773 0.00000 205 7.9199 0.00000 206 7.9380 0.00000 207 7.9601 0.00000 208 8.0750 0.00000 209 8.2027 0.00000 210 8.2398 0.00000 211 8.2625 0.00000 212 8.3170 0.00000 213 8.3397 0.00000 214 8.3869 0.00000 215 8.4814 0.00000 216 8.5247 0.00000 217 8.5332 0.00000 218 8.7612 0.00000 219 8.9515 0.00000 220 8.9817 0.00000 221 9.0084 0.00000 222 9.0371 0.00000 223 9.0873 0.00000 224 9.2179 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.2956 2.00000 2 -24.2955 2.00000 3 -24.2950 2.00000 4 -24.2943 2.00000 5 -20.4313 2.00000 6 -20.4249 2.00000 7 -20.4211 2.00000 8 -20.4134 2.00000 9 -20.2843 2.00000 10 -20.2806 2.00000 11 -20.2150 2.00000 12 -20.2120 2.00000 13 -20.1442 2.00000 14 -20.1362 2.00000 15 -20.1243 2.00000 16 -20.1216 2.00000 17 -19.9185 2.00000 18 -19.9172 2.00000 19 -19.6778 2.00000 20 -19.6754 2.00000 21 -19.5206 2.00000 22 -19.5157 2.00000 23 -19.4504 2.00000 24 -19.4492 2.00000 25 -19.4447 2.00000 26 -19.4438 2.00000 27 -19.2674 2.00000 28 -19.2419 2.00000 29 -19.0803 2.00000 30 -19.0765 2.00000 31 -19.0035 2.00000 32 -18.9594 2.00000 33 -18.8773 2.00000 34 -18.8628 2.00000 35 -18.7879 2.00000 36 -18.7706 2.00000 37 -18.6895 2.00000 38 -18.6893 2.00000 39 -18.4925 2.00000 40 -18.4924 2.00000 41 -10.5082 2.00000 42 -10.4846 2.00000 43 -10.4827 2.00000 44 -10.4569 2.00000 45 -8.2065 2.00000 46 -8.1911 2.00000 47 -8.1066 2.00000 48 -8.0843 2.00000 49 -8.0375 2.00000 50 -8.0216 2.00000 51 -7.9721 2.00000 52 -7.9448 2.00000 53 -7.9049 2.00000 54 -7.8819 2.00000 55 -7.8413 2.00000 56 -7.7858 2.00000 57 -7.3655 2.00000 58 -7.3450 2.00000 59 -7.2410 2.00000 60 -7.1539 2.00000 61 -7.1053 2.00000 62 -7.0200 2.00000 63 -6.9916 2.00000 64 -6.9626 2.00000 65 -6.9049 2.00000 66 -6.8602 2.00000 67 -6.8427 2.00000 68 -6.8275 2.00000 69 -6.7406 2.00000 70 -6.6929 2.00000 71 -6.6745 2.00000 72 -6.5611 2.00000 73 -6.4187 2.00000 74 -6.3024 2.00000 75 -6.2870 2.00000 76 -6.1713 2.00000 77 -6.1684 2.00000 78 -6.0986 2.00000 79 -5.9892 2.00000 80 -5.8850 2.00000 81 -5.8567 2.00000 82 -5.8154 2.00000 83 -5.7527 2.00000 84 -5.7293 2.00000 85 -5.7035 2.00000 86 -5.6946 2.00000 87 -5.6078 2.00000 88 -5.5930 2.00000 89 -5.4908 2.00000 90 -5.4832 2.00000 91 -5.4085 2.00000 92 -5.3743 2.00000 93 -5.3519 2.00000 94 -5.2971 2.00000 95 -5.2034 2.00000 96 -5.1692 2.00000 97 -5.1434 2.00000 98 -5.0460 2.00000 99 -5.0429 2.00000 100 -4.9915 2.00000 101 -4.9105 2.00000 102 -4.8282 2.00000 103 -4.8016 2.00000 104 -4.7343 2.00000 105 -4.2482 2.00000 106 -4.2320 2.00000 107 -4.1707 2.00000 108 -4.1290 2.00000 109 -4.1049 2.00000 110 -4.0373 2.00000 111 -4.0185 2.00000 112 -3.9840 2.00000 113 -3.9621 2.00000 114 -3.8906 2.00000 115 -3.8361 2.00000 116 -3.7795 2.00000 117 -3.7478 2.00000 118 -3.7163 2.00000 119 -3.6972 2.00000 120 -3.6562 2.00000 121 -3.6504 2.00000 122 -3.6212 2.00000 123 -3.5568 2.00000 124 -3.5440 2.00000 125 -3.2453 2.00000 126 -3.2422 2.00000 127 -2.9494 2.00000 128 -2.9449 2.00000 129 -2.7680 2.00000 130 -2.7191 2.00000 131 -2.5533 2.00000 132 -2.5307 2.00000 133 -2.5063 2.00000 134 -2.4073 2.00000 135 -2.3758 2.00000 136 -2.3710 2.00000 137 -2.3479 2.00000 138 -2.3167 2.00000 139 -2.3094 2.00000 140 -2.2448 2.00000 141 -2.2309 2.00000 142 -2.2258 2.00000 143 -2.1989 2.00000 144 -2.1841 2.00000 145 -2.1607 2.00000 146 -2.1434 2.00000 147 -2.1090 2.00000 148 -2.0951 2.00000 149 -2.0291 2.00000 150 -1.9979 2.00000 151 -1.9871 2.00000 152 -1.9628 2.00000 153 -1.9216 2.00000 154 -1.8968 2.00000 155 -1.8064 2.00000 156 -1.7724 2.00000 157 -1.6577 2.00000 158 -1.6377 2.00000 159 -1.4827 2.00000 160 -1.3575 2.00000 161 3.9653 0.00000 162 4.0525 0.00000 163 4.2591 0.00000 164 4.2957 0.00000 165 4.3434 0.00000 166 4.5219 0.00000 167 4.7662 0.00000 168 4.9309 0.00000 169 4.9560 0.00000 170 5.0980 0.00000 171 5.3761 0.00000 172 5.4223 0.00000 173 5.6809 0.00000 174 5.7162 0.00000 175 5.7379 0.00000 176 5.9112 0.00000 177 5.9488 0.00000 178 6.0437 0.00000 179 6.1031 0.00000 180 6.1650 0.00000 181 6.1813 0.00000 182 6.3045 0.00000 183 6.3366 0.00000 184 6.3941 0.00000 185 6.4456 0.00000 186 6.4698 0.00000 187 6.5584 0.00000 188 6.6779 0.00000 189 6.7869 0.00000 190 6.9288 0.00000 191 6.9813 0.00000 192 7.0657 0.00000 193 7.1402 0.00000 194 7.1765 0.00000 195 7.2249 0.00000 196 7.2719 0.00000 197 7.3037 0.00000 198 7.3450 0.00000 199 7.3731 0.00000 200 7.4979 0.00000 201 7.5941 0.00000 202 7.6261 0.00000 203 7.6770 0.00000 204 7.7641 0.00000 205 7.7959 0.00000 206 7.8531 0.00000 207 7.9562 0.00000 208 8.0806 0.00000 209 8.1797 0.00000 210 8.2552 0.00000 211 8.2695 0.00000 212 8.3906 0.00000 213 8.4651 0.00000 214 8.5070 0.00000 215 8.5088 0.00000 216 8.6062 0.00000 217 8.7266 0.00000 218 8.7667 0.00000 219 8.7806 0.00000 220 8.8962 0.00000 221 8.9759 0.00000 222 9.0429 0.00000 223 9.1549 0.00000 224 9.2245 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.005 9.601 -0.000 0.000 -0.000 -0.000 0.000 -0.000 9.601 30.498 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 7.194 0.001 0.001 10.561 0.001 0.001 0.000 0.000 0.001 7.193 -0.000 0.001 10.560 -0.000 -0.000 -0.000 0.001 -0.000 7.194 0.001 -0.000 10.562 -0.000 -0.000 10.561 0.001 0.001 14.669 0.002 0.001 0.000 0.000 0.001 10.560 -0.000 0.002 14.667 -0.000 -0.000 -0.000 0.001 -0.000 10.562 0.001 -0.000 14.670 0.000 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 0.002 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 1.239 -0.076 0.000 0.000 0.000 0.000 0.000 0.000 0.013 0.002 0.003 0.012 0.008 -0.076 0.005 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.000 -0.001 0.000 0.000 0.162 0.001 0.007 -0.019 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.168 0.004 -0.000 -0.020 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.169 -0.001 -0.000 -0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.019 -0.000 -0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.020 -0.000 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 -0.020 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.013 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.033 0.020 0.003 0.012 -0.019 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.020 0.075 -0.021 0.008 0.001 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.021 0.035 0.009 -0.021 0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.008 0.009 0.029 -0.026 0.008 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.019 0.001 -0.021 -0.026 0.052 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2695868 Edisp (eV): -5.31995 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 437.04763 437.04763 437.04763 Ewald -3817.97116 -3082.26457 -3521.38703 0.00000 0.00000 882.76263 Hartree 2512.54423 2845.24564 2739.37787 -0.00004 -0.00001 434.83233 E(xc) -1455.98870 -1452.64607 -1455.49568 0.00024 0.00000 2.99621 Local -3224.00426 -4188.08704 -3734.68511 0.00299 -0.00004 -1203.63270 n-local -785.96926 -784.25372 -797.07572 0.00103 0.00034 7.89897 augment 208.27719 200.54021 209.49494 -0.00103 0.00047 -9.24929 Kinetic 6088.66127 5962.93096 6093.24400 -0.00079 -0.00007 -135.48100 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.21251 -7.20878 -7.33547 0.00000 0.00000 -0.01201 ------------------------------------------------------------------------------------- Total -44.61558 -68.69572 -36.81457 0.00000 0.00000 -19.88487 in kB -79.11913 -121.82169 -65.28520 0.00000 0.00000 -35.26287 external pressure = -88.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 903.47 direct lattice vectors reciprocal lattice vectors 10.145150216 0.000000000 0.046128207 0.098501831 -0.136438780 0.014831055 5.072575108 3.664647254 0.023064104 0.000000000 0.272877560 0.000000000 -3.656415067 0.000000000 24.284420686 -0.000187104 0.000000000 0.041150492 length of vectors 10.145255083 6.257890194 24.558144457 0.168932269 0.272877560 0.041150918 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.744E-14 -.871E-13 0.231E-13 0.271E-11 -.180E-11 -.113E-11 -.142E-28 0.000E+00 0.000E+00 -.990E-13 -.877E-13 -.718E-12 -.115E-13 0.131E-12 0.117E-12 0.387E-11 -.145E-12 -.148E-11 -.189E-28 0.000E+00 0.505E-28 -.193E-15 0.772E-14 0.450E-12 0.167E-05 -.661E+01 -.197E-04 0.653E-12 0.574E+01 -.129E-11 0.528E-17 0.267E+01 0.130E-17 -.102E-06 -.568E-02 0.483E-05 -.167E-05 0.661E+01 0.197E-04 -.624E-12 -.574E+01 0.136E-11 0.551E-17 -.267E+01 -.155E-17 0.102E-06 0.568E-02 -.483E-05 -.132E+02 0.697E+00 -.292E+02 0.135E+02 -.115E+01 0.298E+02 -.647E+00 -.124E+00 0.593E+00 -.184E-01 -.220E-02 0.718E-01 0.132E+02 0.697E+00 0.292E+02 -.135E+02 -.115E+01 -.298E+02 0.647E+00 -.124E+00 -.593E+00 0.184E-01 -.220E-02 -.718E-01 0.132E+02 -.697E+00 0.292E+02 -.135E+02 0.115E+01 -.298E+02 0.647E+00 0.124E+00 -.593E+00 0.184E-01 0.220E-02 -.718E-01 -.132E+02 -.697E+00 -.292E+02 0.135E+02 0.115E+01 0.298E+02 -.647E+00 0.124E+00 0.593E+00 -.184E-01 0.220E-02 0.718E-01 0.138E+03 -.163E+03 -.629E+02 -.165E+03 0.192E+03 0.710E+02 0.276E+02 -.284E+02 -.809E+01 0.564E-02 -.518E-02 0.952E-01 -.138E+03 -.163E+03 0.629E+02 0.165E+03 0.192E+03 -.710E+02 -.276E+02 -.284E+02 0.809E+01 -.564E-02 -.518E-02 -.951E-01 -.138E+03 0.163E+03 0.629E+02 0.165E+03 -.192E+03 -.710E+02 -.276E+02 0.284E+02 0.809E+01 -.564E-02 0.518E-02 -.952E-01 0.138E+03 0.163E+03 -.629E+02 -.165E+03 -.192E+03 0.710E+02 0.276E+02 0.284E+02 -.809E+01 0.564E-02 0.518E-02 0.951E-01 -.170E+03 0.119E+01 -.160E+03 0.198E+03 -.223E+01 0.189E+03 -.286E+02 0.973E+00 -.297E+02 -.253E-02 0.326E-01 0.851E-01 0.170E+03 0.119E+01 0.160E+03 -.198E+03 -.223E+01 -.189E+03 0.286E+02 0.973E+00 0.297E+02 0.253E-02 0.326E-01 -.851E-01 0.170E+03 -.119E+01 0.160E+03 -.198E+03 0.223E+01 -.189E+03 0.286E+02 -.973E+00 0.297E+02 0.253E-02 -.326E-01 -.851E-01 -.170E+03 -.119E+01 -.160E+03 0.198E+03 0.223E+01 0.189E+03 -.286E+02 -.973E+00 -.297E+02 -.253E-02 -.326E-01 0.851E-01 -.120E+03 -.589E+02 0.204E+03 0.136E+03 0.675E+02 -.243E+03 -.149E+02 -.843E+01 0.386E+02 -.230E-01 -.174E-02 0.532E-01 0.120E+03 -.589E+02 -.204E+03 -.136E+03 0.675E+02 0.243E+03 0.149E+02 -.843E+01 -.386E+02 0.230E-01 -.174E-02 -.532E-01 0.120E+03 0.589E+02 -.204E+03 -.136E+03 -.675E+02 0.243E+03 0.149E+02 0.843E+01 -.386E+02 0.230E-01 0.174E-02 -.532E-01 -.120E+03 0.589E+02 0.204E+03 0.136E+03 -.675E+02 -.243E+03 -.149E+02 0.843E+01 0.386E+02 -.230E-01 0.174E-02 0.532E-01 0.105E+03 0.211E+03 -.137E+02 -.124E+03 -.247E+03 0.130E+02 0.192E+02 0.367E+02 0.514E+00 -.998E-02 -.580E-02 0.742E-01 -.105E+03 0.211E+03 0.137E+02 0.124E+03 -.247E+03 -.130E+02 -.192E+02 0.367E+02 -.514E+00 0.998E-02 -.580E-02 -.742E-01 -.105E+03 -.211E+03 0.137E+02 0.124E+03 0.247E+03 -.130E+02 -.192E+02 -.367E+02 -.514E+00 0.998E-02 0.580E-02 -.742E-01 0.105E+03 -.211E+03 -.137E+02 -.124E+03 0.247E+03 0.130E+02 0.192E+02 -.367E+02 0.514E+00 -.998E-02 0.580E-02 0.742E-01 -.297E+02 -.773E+02 0.814E+01 0.314E+02 0.686E+02 -.352E+02 -.185E+01 0.144E+02 0.327E+02 0.652E-02 -.267E-01 -.115E-01 0.297E+02 -.773E+02 -.814E+01 -.314E+02 0.686E+02 0.352E+02 0.185E+01 0.144E+02 -.327E+02 -.651E-02 -.267E-01 0.116E-01 0.297E+02 0.773E+02 -.814E+01 -.314E+02 -.686E+02 0.352E+02 0.185E+01 -.144E+02 -.327E+02 -.652E-02 0.267E-01 0.115E-01 -.297E+02 0.773E+02 0.814E+01 0.314E+02 -.686E+02 -.352E+02 -.185E+01 -.144E+02 0.327E+02 0.651E-02 0.267E-01 -.116E-01 0.379E+02 0.222E+02 -.427E+02 -.519E+02 0.117E+01 0.340E+02 0.149E+02 -.302E+02 0.124E+02 -.160E-01 0.240E-01 0.447E-01 -.379E+02 0.222E+02 0.427E+02 0.519E+02 0.117E+01 -.340E+02 -.149E+02 -.302E+02 -.124E+02 0.160E-01 0.240E-01 -.447E-01 -.379E+02 -.222E+02 0.427E+02 0.519E+02 -.117E+01 -.340E+02 -.149E+02 0.302E+02 -.124E+02 0.160E-01 -.240E-01 -.447E-01 0.379E+02 -.222E+02 -.427E+02 -.519E+02 -.117E+01 0.340E+02 0.149E+02 0.302E+02 0.124E+02 -.160E-01 -.240E-01 0.447E-01 0.553E+02 0.223E+02 -.428E+02 -.327E+02 -.386E+02 0.425E+02 -.295E+02 0.191E+02 0.103E+01 0.902E-02 -.737E-02 0.186E-01 -.553E+02 0.223E+02 0.428E+02 0.327E+02 -.386E+02 -.425E+02 0.295E+02 0.191E+02 -.103E+01 -.902E-02 -.737E-02 -.186E-01 -.553E+02 -.223E+02 0.428E+02 0.327E+02 0.386E+02 -.425E+02 0.295E+02 -.191E+02 -.103E+01 -.902E-02 0.737E-02 -.186E-01 0.553E+02 -.223E+02 -.428E+02 -.327E+02 0.386E+02 0.425E+02 -.295E+02 -.191E+02 0.103E+01 0.902E-02 0.737E-02 0.186E-01 0.401E+02 -.345E+02 0.211E+02 -.353E+02 0.241E+02 -.488E+02 -.798E+01 0.126E+02 0.324E+02 -.386E-01 -.363E-01 -.610E-01 -.401E+02 -.345E+02 -.211E+02 0.353E+02 0.241E+02 0.488E+02 0.798E+01 0.126E+02 -.324E+02 0.386E-01 -.363E-01 0.610E-01 -.401E+02 0.345E+02 -.211E+02 0.353E+02 -.241E+02 0.488E+02 0.798E+01 -.126E+02 -.324E+02 0.386E-01 0.363E-01 0.610E-01 0.401E+02 0.345E+02 0.211E+02 -.353E+02 -.241E+02 -.488E+02 -.798E+01 -.126E+02 0.324E+02 -.386E-01 0.363E-01 -.610E-01 0.484E+02 0.264E+02 -.259E+02 -.408E+02 -.724E+01 0.268E+02 -.141E+02 -.271E+02 0.841E+00 -.386E-02 0.199E-01 -.519E-01 -.484E+02 0.264E+02 0.259E+02 0.408E+02 -.724E+01 -.268E+02 0.141E+02 -.271E+02 -.841E+00 0.386E-02 0.199E-01 0.520E-01 -.484E+02 -.264E+02 0.259E+02 0.408E+02 0.724E+01 -.268E+02 0.141E+02 0.271E+02 -.841E+00 0.386E-02 -.199E-01 0.519E-01 0.484E+02 -.264E+02 -.259E+02 -.408E+02 0.724E+01 0.268E+02 -.141E+02 0.271E+02 0.841E+00 -.386E-02 -.199E-01 -.520E-01 0.426E+02 -.212E+00 0.308E+02 -.367E+02 -.478E-01 -.293E+01 -.840E+01 -.948E+00 -.334E+02 0.954E-02 -.119E-01 0.926E-01 -.426E+02 -.212E+00 -.308E+02 0.367E+02 -.478E-01 0.293E+01 0.840E+01 -.948E+00 0.334E+02 -.955E-02 -.119E-01 -.926E-01 -.426E+02 0.212E+00 -.308E+02 0.367E+02 0.478E-01 0.293E+01 0.840E+01 0.948E+00 0.334E+02 -.954E-02 0.119E-01 -.926E-01 0.426E+02 0.212E+00 0.308E+02 -.367E+02 0.478E-01 -.293E+01 -.840E+01 0.948E+00 -.334E+02 0.955E-02 0.119E-01 0.926E-01 -.250E+02 -.153E+02 -.484E+02 0.271E+02 0.143E+02 0.509E+02 -.287E+01 0.247E+00 -.505E+01 0.433E-03 0.775E-03 0.632E-02 0.250E+02 -.153E+02 0.484E+02 -.271E+02 0.143E+02 -.509E+02 0.287E+01 0.247E+00 0.505E+01 -.433E-03 0.774E-03 -.632E-02 0.250E+02 0.153E+02 0.484E+02 -.271E+02 -.143E+02 -.509E+02 0.287E+01 -.247E+00 0.505E+01 -.433E-03 -.775E-03 -.632E-02 -.250E+02 0.153E+02 -.484E+02 0.271E+02 -.143E+02 0.509E+02 -.287E+01 -.247E+00 -.505E+01 0.433E-03 -.774E-03 0.632E-02 0.307E+01 -.397E+02 -.111E+02 -.357E+01 0.395E+02 0.102E+02 0.174E+01 -.305E+01 -.119E+01 0.325E-02 -.343E-02 0.253E-02 -.307E+01 -.397E+02 0.111E+02 0.357E+01 0.395E+02 -.102E+02 -.174E+01 -.305E+01 0.119E+01 -.325E-02 -.343E-02 -.253E-02 -.307E+01 0.397E+02 0.111E+02 0.357E+01 -.395E+02 -.102E+02 -.174E+01 0.305E+01 0.119E+01 -.325E-02 0.343E-02 -.253E-02 0.307E+01 0.397E+02 -.111E+02 -.357E+01 -.395E+02 0.102E+02 0.174E+01 0.305E+01 -.119E+01 0.325E-02 0.343E-02 0.253E-02 0.856E+01 0.347E+02 -.178E+01 -.927E+01 -.343E+02 0.121E+01 0.140E+01 0.335E+01 -.207E+00 0.172E-02 0.982E-02 0.742E-02 -.856E+01 0.347E+02 0.178E+01 0.927E+01 -.343E+02 -.121E+01 -.140E+01 0.335E+01 0.207E+00 -.172E-02 0.982E-02 -.742E-02 -.856E+01 -.347E+02 0.178E+01 0.927E+01 0.343E+02 -.121E+01 -.140E+01 -.335E+01 0.207E+00 -.172E-02 -.982E-02 -.742E-02 0.856E+01 -.347E+02 -.178E+01 -.927E+01 0.343E+02 0.121E+01 0.140E+01 -.335E+01 -.207E+00 0.172E-02 -.982E-02 0.742E-02 -.297E+02 0.265E+02 -.355E+02 0.326E+02 -.267E+02 0.374E+02 -.439E+01 0.176E+01 -.344E+01 -.478E-02 0.150E-03 0.115E-01 0.297E+02 0.265E+02 0.355E+02 -.326E+02 -.267E+02 -.374E+02 0.439E+01 0.176E+01 0.344E+01 0.478E-02 0.151E-03 -.115E-01 0.297E+02 -.265E+02 0.355E+02 -.326E+02 0.267E+02 -.374E+02 0.439E+01 -.176E+01 0.344E+01 0.478E-02 -.150E-03 -.115E-01 -.297E+02 -.265E+02 -.355E+02 0.326E+02 0.267E+02 0.374E+02 -.439E+01 -.176E+01 -.344E+01 -.478E-02 -.151E-03 0.115E-01 0.273E+02 -.254E+02 -.319E+02 -.275E+02 0.268E+02 0.337E+02 0.185E+01 -.355E+01 -.357E+01 -.128E-02 -.394E-02 0.108E-02 -.273E+02 -.254E+02 0.319E+02 0.275E+02 0.268E+02 -.337E+02 -.185E+01 -.355E+01 0.357E+01 0.128E-02 -.394E-02 -.108E-02 -.273E+02 0.254E+02 0.319E+02 0.275E+02 -.268E+02 -.337E+02 -.185E+01 0.355E+01 0.357E+01 0.128E-02 0.394E-02 -.108E-02 0.273E+02 0.254E+02 -.319E+02 -.275E+02 -.268E+02 0.337E+02 0.185E+01 0.355E+01 -.357E+01 -.128E-02 0.394E-02 0.108E-02 0.510E+02 0.830E+01 0.128E+02 -.517E+02 -.881E+01 -.139E+02 0.407E+01 0.520E+00 0.267E+01 0.412E-02 0.105E-02 0.699E-02 -.510E+02 0.830E+01 -.128E+02 0.517E+02 -.881E+01 0.139E+02 -.407E+01 0.520E+00 -.267E+01 -.412E-02 0.105E-02 -.699E-02 -.510E+02 -.830E+01 -.128E+02 0.517E+02 0.881E+01 0.139E+02 -.407E+01 -.520E+00 -.267E+01 -.412E-02 -.105E-02 -.699E-02 0.510E+02 -.830E+01 0.128E+02 -.517E+02 0.881E+01 -.139E+02 0.407E+01 -.520E+00 0.267E+01 0.412E-02 -.105E-02 0.699E-02 0.309E+02 0.137E+02 -.291E+02 -.318E+02 -.144E+02 0.298E+02 0.308E+01 0.139E+01 -.319E+01 0.365E-02 -.475E-02 -.224E-01 -.309E+02 0.137E+02 0.291E+02 0.318E+02 -.144E+02 -.298E+02 -.308E+01 0.139E+01 0.319E+01 -.365E-02 -.475E-02 0.224E-01 -.309E+02 -.137E+02 0.291E+02 0.318E+02 0.144E+02 -.298E+02 -.308E+01 -.139E+01 0.319E+01 -.365E-02 0.475E-02 0.224E-01 0.309E+02 -.137E+02 -.291E+02 -.318E+02 0.144E+02 0.298E+02 0.308E+01 -.139E+01 -.319E+01 0.365E-02 0.475E-02 -.224E-01 -.720E+01 -.447E+02 -.222E+02 0.879E+01 0.478E+02 0.237E+02 -.173E+01 -.464E+01 -.297E+01 -.790E-02 -.877E-02 -.173E-01 0.720E+01 -.447E+02 0.222E+02 -.879E+01 0.478E+02 -.237E+02 0.173E+01 -.464E+01 0.297E+01 0.790E-02 -.877E-02 0.173E-01 0.720E+01 0.447E+02 0.222E+02 -.879E+01 -.478E+02 -.237E+02 0.173E+01 0.464E+01 0.297E+01 0.790E-02 0.877E-02 0.173E-01 -.720E+01 0.447E+02 -.222E+02 0.879E+01 -.478E+02 0.237E+02 -.173E+01 0.464E+01 -.297E+01 -.790E-02 0.877E-02 -.173E-01 0.615E+01 0.428E+02 -.135E+02 -.504E+01 -.431E+02 0.141E+02 -.498E+00 0.393E+01 -.172E+01 -.837E-02 0.953E-02 -.160E-01 -.615E+01 0.428E+02 0.135E+02 0.504E+01 -.431E+02 -.141E+02 0.498E+00 0.393E+01 0.172E+01 0.837E-02 0.953E-02 0.160E-01 -.615E+01 -.428E+02 0.135E+02 0.504E+01 0.431E+02 -.141E+02 0.498E+00 -.393E+01 0.172E+01 0.837E-02 -.953E-02 0.160E-01 0.615E+01 -.428E+02 -.135E+02 -.504E+01 0.431E+02 0.141E+02 -.498E+00 -.393E+01 -.172E+01 -.837E-02 -.953E-02 -.160E-01 0.352E+02 0.131E+02 0.601E+01 -.341E+02 -.119E+02 -.606E+01 0.270E+01 0.961E+00 0.700E+00 -.963E-03 -.265E-02 -.583E-02 -.352E+02 0.131E+02 -.601E+01 0.341E+02 -.119E+02 0.606E+01 -.270E+01 0.961E+00 -.700E+00 0.964E-03 -.265E-02 0.584E-02 -.352E+02 -.131E+02 -.601E+01 0.341E+02 0.119E+02 0.606E+01 -.270E+01 -.961E+00 -.700E+00 0.963E-03 0.265E-02 0.583E-02 0.352E+02 -.131E+02 0.601E+01 -.341E+02 0.119E+02 -.606E+01 0.270E+01 -.961E+00 0.700E+00 -.964E-03 0.265E-02 -.584E-02 0.152E+02 0.296E+02 0.345E+02 -.154E+02 -.313E+02 -.351E+02 0.108E+01 0.408E+01 0.281E+01 0.704E-02 0.911E-02 0.192E-01 -.152E+02 0.296E+02 -.345E+02 0.154E+02 -.313E+02 0.351E+02 -.108E+01 0.408E+01 -.281E+01 -.704E-02 0.911E-02 -.192E-01 -.152E+02 -.296E+02 -.345E+02 0.154E+02 0.313E+02 0.351E+02 -.108E+01 -.408E+01 -.281E+01 -.704E-02 -.911E-02 -.192E-01 0.152E+02 -.296E+02 0.345E+02 -.154E+02 0.313E+02 -.351E+02 0.108E+01 -.408E+01 0.281E+01 0.704E-02 -.911E-02 0.192E-01 0.168E+02 -.311E+02 0.420E+02 -.172E+02 0.345E+02 -.444E+02 0.115E+01 -.455E+01 0.417E+01 0.864E-03 -.831E-02 0.174E-01 -.168E+02 -.311E+02 -.420E+02 0.172E+02 0.345E+02 0.444E+02 -.115E+01 -.455E+01 -.417E+01 -.864E-03 -.831E-02 -.174E-01 -.168E+02 0.311E+02 -.420E+02 0.172E+02 -.345E+02 0.444E+02 -.115E+01 0.455E+01 -.417E+01 -.864E-03 0.831E-02 -.174E-01 0.168E+02 0.311E+02 0.420E+02 -.172E+02 -.345E+02 -.444E+02 0.115E+01 0.455E+01 0.417E+01 0.864E-03 0.831E-02 0.174E-01 ----------------------------------------------------------------------------------------------- 0.186E-10 0.271E-10 -.243E-10 -.959E-13 -.426E-13 0.249E-12 -.171E-13 -.799E-14 -.355E-14 -.537E-13 -.224E-11 0.113E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 -1.82821 0.00000 12.14221 0.000000 -0.000000 0.000000 4.15847 3.21969 6.09417 0.000000 1.790010 0.000000 7.40284 0.44495 18.25944 -0.000000 -1.790010 0.000000 8.36760 3.27491 3.02511 -0.408493 -0.581657 1.250799 10.09449 3.27491 9.20936 0.408493 -0.581657 -1.250799 3.19371 0.38973 21.32851 0.408493 0.581657 -1.250799 1.46682 0.38973 15.14425 -0.408493 0.581657 1.250799 2.28586 0.69253 3.31819 0.231501 -0.167029 0.085168 6.03109 0.69253 8.87015 -0.231501 -0.167029 -0.085168 9.27545 2.97212 21.03542 -0.231501 0.167029 -0.085168 5.53022 2.97212 15.48346 0.231501 0.167029 0.085168 9.42911 3.23323 4.09672 -0.389932 -0.041683 -0.564388 9.03298 3.23323 8.13775 0.389932 -0.041683 0.564388 2.13220 0.43142 20.25689 0.389932 0.041683 0.564388 2.52833 0.43142 16.21586 -0.389932 0.041683 -0.564388 8.98945 3.58303 1.69427 0.657214 0.188641 -0.336841 9.47265 3.58303 10.54020 -0.657214 0.188641 0.336841 2.57186 0.08162 22.65935 -0.657214 -0.188641 0.336841 2.08866 0.08162 13.81341 0.657214 -0.188641 -0.336841 7.67003 1.92873 2.93001 0.352068 0.877918 -0.135447 10.79206 1.92873 9.30446 -0.352068 0.877918 0.135447 3.89128 1.73592 21.42360 -0.352068 -0.877918 0.135447 0.76925 1.73592 15.04916 0.352068 -0.877918 -0.135447 10.89117 1.43414 1.04512 -0.114973 5.773111 5.664116 7.57093 1.43414 11.18935 0.114973 5.773111 -5.664116 0.67014 2.23051 23.30849 0.114973 -5.773111 -5.664116 3.99039 2.23051 13.16426 -0.114973 -5.773111 5.664116 5.17920 2.57751 1.59491 0.803766 -6.803675 3.773378 3.13774 2.57751 10.59343 -0.803766 -6.803675 -3.773378 6.38211 1.08713 22.75870 -0.803766 6.803675 -3.773378 8.42357 1.08713 13.76019 0.803766 6.803675 3.773378 8.32630 0.29526 0.55046 -6.980771 2.771519 0.712189 -0.00936 0.29526 11.63788 6.980771 2.771519 -0.712189 -1.83757 -0.29526 23.78009 6.980771 -2.771519 -0.712189 6.49810 -0.29526 12.69267 -6.980771 -2.771519 0.712189 8.03724 1.01898 6.71917 -3.249862 2.168391 4.595049 10.42486 1.01898 5.51529 3.249862 2.168391 -4.595049 3.52407 2.64566 17.63444 3.249862 -2.168391 -4.595049 1.13645 2.64566 18.83832 -3.249862 -2.168391 4.595049 3.05006 1.97909 6.83681 -6.570333 -7.897721 1.722002 5.26689 1.97909 5.35153 6.570333 -7.897721 -1.722002 8.51125 1.68555 17.51681 6.570333 7.897721 -1.722002 6.29442 1.68555 19.00208 -6.570333 7.897721 1.722002 13.18366 3.26400 4.56155 -2.442811 -1.217524 -5.425497 5.27843 3.26400 7.67292 2.442811 -1.217524 5.425497 -1.62235 0.40065 19.79206 2.442811 1.217524 5.425497 6.28288 0.40065 16.68070 -2.442811 1.217524 -5.425497 1.26865 1.38424 1.93121 -0.830941 -0.828192 -2.569569 7.04829 1.38424 10.25712 0.830941 -0.828192 2.569569 0.14751 2.28040 22.37627 0.830941 0.828192 2.569569 4.51302 2.28040 14.09649 -0.830941 0.828192 -2.569569 10.31695 2.40005 1.43934 1.245408 -3.278415 -2.115712 8.14514 2.40005 10.79513 -1.245408 -3.278415 2.115712 1.24436 1.26460 22.91428 -1.245408 3.278415 2.115712 3.41617 1.26460 13.55848 1.245408 3.278415 -2.115712 4.73266 1.47288 1.66767 0.701121 3.818962 -0.802856 3.58428 1.47288 10.52067 -0.701121 3.818962 0.802856 6.82865 2.19177 22.68594 -0.701121 -3.818962 0.802856 7.97703 2.19177 13.83294 0.701121 -3.818962 -0.802856 5.99123 2.25698 2.20884 -1.510696 1.595351 -1.546039 2.32571 2.25698 9.97950 1.510696 1.595351 1.546039 5.57008 1.40766 22.14477 1.510696 -1.595351 1.546039 9.23560 1.40766 14.37411 -1.510696 -1.595351 -1.546039 7.94009 1.02540 1.26828 1.636004 -2.163324 -1.793490 0.37685 1.02540 10.92005 -1.636004 -2.163324 1.793490 3.62122 2.63924 23.08533 -1.636004 2.163324 1.793490 11.18446 2.63924 13.43356 1.636004 2.163324 -1.793490 7.39023 0.19868 -0.06275 3.461019 0.002918 1.649688 0.92672 0.19868 12.25109 -3.461019 0.002918 -1.649688 7.82750 3.46597 0.13195 -3.461019 -0.002918 -1.649688 10.63459 3.46597 12.10252 3.461019 -0.002918 1.649688 7.28661 0.69328 7.50590 2.149890 0.596832 -2.454393 1.03033 0.69328 4.68243 -2.149890 0.596832 2.454393 4.27470 2.97137 16.84771 -2.149890 -0.596832 2.454393 10.53098 2.97137 19.67118 2.149890 -0.596832 -2.454393 8.35561 1.87412 7.27752 -0.133302 -1.612454 -1.435343 10.10649 1.87412 4.95694 0.133302 -1.612454 1.435343 3.20570 1.79053 17.07609 0.133302 1.612454 1.435343 1.45482 1.79053 19.39667 -0.133302 1.612454 -1.435343 3.19699 0.93448 7.29542 0.625479 3.655468 -1.118400 5.11995 0.93448 4.89292 -0.625479 3.655468 1.118400 8.36432 2.73017 17.05819 -0.625479 -3.655468 1.118400 6.44136 2.73017 19.46070 0.625479 -3.655468 -1.118400 1.89367 1.56684 6.51048 3.800830 2.113275 0.634268 6.42327 1.56684 5.67786 -3.800830 2.113275 -0.634268 -0.47751 2.09780 17.79701 -3.800830 -2.113275 -0.634268 5.13804 2.09780 18.67575 3.800830 -2.113275 0.634268 2.79848 2.37991 3.88993 0.971660 2.352125 2.250027 5.51846 2.37991 8.29841 -0.971660 2.352125 -2.250027 -1.38232 1.28474 20.41756 -0.971660 -2.352125 -2.250027 6.04285 1.28474 16.05520 0.971660 -2.352125 2.250027 7.91754 0.35446 3.83436 0.705586 -1.171444 1.802650 0.39940 0.35446 8.35398 -0.705586 -1.171444 -1.802650 3.64377 3.31018 20.51925 -0.705586 1.171444 -1.802650 11.16191 3.31018 15.99964 0.705586 1.171444 1.802650 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -488.6360269557 eV energy without entropy= -488.6360269557 energy(sigma->0) = -488.63602696 d Force = 0.5233375E+02[ 0.447E+02, 0.600E+02] d Energy = 0.5925784E+02-0.692E+01 d Force =-0.6738314E+02[-0.254E+03, 0.119E+03] d Ewald = 0.1023245E+03-0.170E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1528531E+02 (-0.8635755E+02) number of electron 319.9999966 magnetization augmentation part 23.8771931 magnetization free energy = -0.498601904415E+03 energy without entropy= -0.498601904415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1875260E+01 (-0.2495074E+01) number of electron 319.9999966 magnetization augmentation part 24.2633658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0488 1.0488 free energy = -0.500477164665E+03 energy without entropy= -0.500477164665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2991341E+00 (-0.5194301E-01) number of electron 319.9999966 magnetization augmentation part 24.2967572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 1.0850 1.8310 free energy = -0.500178030534E+03 energy without entropy= -0.500178030534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8814382E-01 (-0.3041244E-01) number of electron 319.9999966 magnetization augmentation part 24.2519876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 2.1399 0.9742 0.9742 free energy = -0.500089886709E+03 energy without entropy= -0.500089886709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1659004E-02 (-0.5188764E-02) number of electron 319.9999966 magnetization augmentation part 24.2548700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2135 2.0533 0.9239 0.9239 0.9529 free energy = -0.500091545713E+03 energy without entropy= -0.500091545713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4562909E-03 (-0.3710076E-03) number of electron 319.9999966 magnetization augmentation part 24.2548700 magnetization free energy = -0.500091089422E+03 energy without entropy= -0.500091089422E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.4609 2 -38.4609 3 -38.7852 4 -38.7852 5 -95.6023 6 -95.6023 7 -95.6023 8 -95.6023 9 -75.2395 10 -75.2395 11 -75.2395 12 -75.2395 13 -75.1727 14 -75.1727 15 -75.1727 16 -75.1727 17 -75.3365 18 -75.3365 19 -75.3365 20 -75.3365 21 -75.1825 22 -75.1825 23 -75.1825 24 -75.1825 25 -75.6002 26 -75.6002 27 -75.6002 28 -75.6002 29 -75.3637 30 -75.3637 31 -75.3637 32 -75.3637 33 -75.6801 34 -75.6802 35 -75.6801 36 -75.6802 37 -76.0801 38 -76.0801 39 -76.0801 40 -76.0801 41 -75.7791 42 -75.7792 43 -75.7791 44 -75.7792 45 -75.7560 46 -75.7560 47 -75.7560 48 -75.7560 49 -39.2792 50 -39.2792 51 -39.2792 52 -39.2792 53 -38.6689 54 -38.6689 55 -38.6689 56 -38.6689 57 -38.3184 58 -38.3185 59 -38.3184 60 -38.3185 61 -39.0250 62 -39.0250 63 -39.0250 64 -39.0250 65 -39.2990 66 -39.2990 67 -39.2990 68 -39.2990 69 -38.9741 70 -38.9741 71 -38.9741 72 -38.9741 73 -39.4310 74 -39.4310 75 -39.4310 76 -39.4310 77 -39.4470 78 -39.4470 79 -39.4470 80 -39.4470 81 -38.8690 82 -38.8690 83 -38.8690 84 -38.8690 85 -38.6155 86 -38.6156 87 -38.6155 88 -38.6156 89 -39.0752 90 -39.0753 91 -39.0752 92 -39.0753 93 -39.4180 94 -39.4179 95 -39.4180 96 -39.4179 E-fermi : -1.2760 XC(G=0): -8.2065 alpha+bet : -6.6074 Fermi energy: -1.2760016461 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9608 2.00000 2 -23.9599 2.00000 3 -23.9589 2.00000 4 -23.9579 2.00000 5 -20.9952 2.00000 6 -20.9946 2.00000 7 -20.7663 2.00000 8 -20.7644 2.00000 9 -20.5728 2.00000 10 -20.5705 2.00000 11 -20.4605 2.00000 12 -20.4580 2.00000 13 -20.4577 2.00000 14 -20.4546 2.00000 15 -20.3025 2.00000 16 -20.3024 2.00000 17 -20.2299 2.00000 18 -20.2290 2.00000 19 -20.1560 2.00000 20 -20.1558 2.00000 21 -20.0465 2.00000 22 -20.0426 2.00000 23 -20.0037 2.00000 24 -19.9787 2.00000 25 -19.9705 2.00000 26 -19.9445 2.00000 27 -19.9076 2.00000 28 -19.9048 2.00000 29 -19.7735 2.00000 30 -19.7648 2.00000 31 -19.7538 2.00000 32 -19.7492 2.00000 33 -19.6974 2.00000 34 -19.6966 2.00000 35 -19.6877 2.00000 36 -19.6876 2.00000 37 -19.6324 2.00000 38 -19.6310 2.00000 39 -19.6293 2.00000 40 -19.6285 2.00000 41 -9.7829 2.00000 42 -9.7682 2.00000 43 -9.7453 2.00000 44 -9.7306 2.00000 45 -8.6248 2.00000 46 -8.6209 2.00000 47 -8.4521 2.00000 48 -8.4517 2.00000 49 -8.3329 2.00000 50 -8.3280 2.00000 51 -8.3048 2.00000 52 -8.2930 2.00000 53 -8.0797 2.00000 54 -8.0681 2.00000 55 -8.0501 2.00000 56 -8.0490 2.00000 57 -7.9221 2.00000 58 -7.8941 2.00000 59 -7.7367 2.00000 60 -7.7041 2.00000 61 -7.4408 2.00000 62 -7.3943 2.00000 63 -7.3719 2.00000 64 -7.3224 2.00000 65 -7.2460 2.00000 66 -7.2149 2.00000 67 -7.1861 2.00000 68 -7.1860 2.00000 69 -7.1252 2.00000 70 -7.1074 2.00000 71 -7.0865 2.00000 72 -7.0799 2.00000 73 -7.0715 2.00000 74 -6.9969 2.00000 75 -6.8370 2.00000 76 -6.8203 2.00000 77 -6.7569 2.00000 78 -6.7444 2.00000 79 -6.6599 2.00000 80 -6.5679 2.00000 81 -6.3399 2.00000 82 -6.2983 2.00000 83 -6.2617 2.00000 84 -6.2536 2.00000 85 -6.0584 2.00000 86 -6.0307 2.00000 87 -5.9976 2.00000 88 -5.9876 2.00000 89 -5.8423 2.00000 90 -5.7829 2.00000 91 -5.7378 2.00000 92 -5.7027 2.00000 93 -5.6682 2.00000 94 -5.6227 2.00000 95 -5.2148 2.00000 96 -5.2087 2.00000 97 -5.2085 2.00000 98 -5.1931 2.00000 99 -5.1709 2.00000 100 -5.1493 2.00000 101 -5.0600 2.00000 102 -5.0473 2.00000 103 -5.0148 2.00000 104 -4.9693 2.00000 105 -3.8749 2.00000 106 -3.8394 2.00000 107 -3.8189 2.00000 108 -3.7782 2.00000 109 -3.7394 2.00000 110 -3.7263 2.00000 111 -3.7262 2.00000 112 -3.7191 2.00000 113 -3.6816 2.00000 114 -3.6121 2.00000 115 -3.5600 2.00000 116 -3.5126 2.00000 117 -3.4950 2.00000 118 -3.4702 2.00000 119 -3.3962 2.00000 120 -3.3842 2.00000 121 -3.3714 2.00000 122 -3.3710 2.00000 123 -3.3457 2.00000 124 -3.3398 2.00000 125 -3.3007 2.00000 126 -3.2953 2.00000 127 -3.2492 2.00000 128 -3.2304 2.00000 129 -3.0952 2.00000 130 -3.0936 2.00000 131 -2.7230 2.00000 132 -2.7194 2.00000 133 -2.6345 2.00000 134 -2.6187 2.00000 135 -2.5897 2.00000 136 -2.5895 2.00000 137 -2.4836 2.00000 138 -2.4505 2.00000 139 -2.4351 2.00000 140 -2.4054 2.00000 141 -2.3559 2.00000 142 -2.3241 2.00000 143 -2.2996 2.00000 144 -2.2818 2.00000 145 -2.1244 2.00000 146 -2.1008 2.00000 147 -1.8745 2.00000 148 -1.8532 2.00000 149 -1.6672 2.00000 150 -1.6561 2.00000 151 -1.6558 2.00000 152 -1.6536 2.00000 153 -1.6284 2.00000 154 -1.6072 2.00000 155 -1.5998 2.00000 156 -1.5910 2.00000 157 -1.5849 2.00000 158 -1.5620 2.00000 159 -1.5496 2.00000 160 -1.5178 2.00000 161 3.4086 0.00000 162 3.7738 0.00000 163 3.8947 0.00000 164 4.6821 0.00000 165 4.9924 0.00000 166 5.6726 0.00000 167 6.1904 0.00000 168 6.3531 0.00000 169 6.4720 0.00000 170 6.6479 0.00000 171 6.6986 0.00000 172 6.7063 0.00000 173 6.9312 0.00000 174 6.9360 0.00000 175 6.9997 0.00000 176 7.0119 0.00000 177 7.1252 0.00000 178 7.1668 0.00000 179 7.2048 0.00000 180 7.2642 0.00000 181 7.4370 0.00000 182 7.5150 0.00000 183 7.5819 0.00000 184 7.6704 0.00000 185 7.7112 0.00000 186 7.7599 0.00000 187 7.7766 0.00000 188 7.9045 0.00000 189 7.9109 0.00000 190 7.9780 0.00000 191 7.9974 0.00000 192 8.0572 0.00000 193 8.1903 0.00000 194 8.3497 0.00000 195 8.3745 0.00000 196 8.3781 0.00000 197 8.3885 0.00000 198 8.4770 0.00000 199 8.6060 0.00000 200 8.6947 0.00000 201 8.7549 0.00000 202 8.8384 0.00000 203 8.8462 0.00000 204 8.8742 0.00000 205 9.0242 0.00000 206 9.0939 0.00000 207 9.1428 0.00000 208 9.2795 0.00000 209 9.3164 0.00000 210 9.3515 0.00000 211 9.3675 0.00000 212 9.3859 0.00000 213 9.4581 0.00000 214 9.5003 0.00000 215 9.7185 0.00000 216 9.7576 0.00000 217 9.7666 0.00000 218 9.7763 0.00000 219 9.8531 0.00000 220 9.8920 0.00000 221 9.9881 0.00000 222 10.0687 0.00000 223 10.1853 0.00000 224 10.1905 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.9565 2.00000 2 -23.9557 2.00000 3 -23.9551 2.00000 4 -23.9539 2.00000 5 -20.9767 2.00000 6 -20.9765 2.00000 7 -20.7817 2.00000 8 -20.7809 2.00000 9 -20.5506 2.00000 10 -20.5416 2.00000 11 -20.4989 2.00000 12 -20.4890 2.00000 13 -20.4743 2.00000 14 -20.4608 2.00000 15 -20.3292 2.00000 16 -20.3272 2.00000 17 -20.2820 2.00000 18 -20.2133 2.00000 19 -20.1690 2.00000 20 -20.1672 2.00000 21 -20.0722 2.00000 22 -20.0696 2.00000 23 -20.0405 2.00000 24 -20.0061 2.00000 25 -20.0014 2.00000 26 -19.9768 2.00000 27 -19.9542 2.00000 28 -19.9379 2.00000 29 -19.7488 2.00000 30 -19.7383 2.00000 31 -19.7188 2.00000 32 -19.7090 2.00000 33 -19.6738 2.00000 34 -19.6724 2.00000 35 -19.6456 2.00000 36 -19.6439 2.00000 37 -19.6190 2.00000 38 -19.6136 2.00000 39 -19.5719 2.00000 40 -19.5689 2.00000 41 -9.9164 2.00000 42 -9.8886 2.00000 43 -9.8529 2.00000 44 -9.8189 2.00000 45 -8.5400 2.00000 46 -8.5315 2.00000 47 -8.3784 2.00000 48 -8.3522 2.00000 49 -8.3266 2.00000 50 -8.2887 2.00000 51 -8.2020 2.00000 52 -8.1726 2.00000 53 -8.0759 2.00000 54 -8.0373 2.00000 55 -7.9819 2.00000 56 -7.9563 2.00000 57 -7.8216 2.00000 58 -7.7788 2.00000 59 -7.6929 2.00000 60 -7.6798 2.00000 61 -7.5390 2.00000 62 -7.5215 2.00000 63 -7.5048 2.00000 64 -7.4393 2.00000 65 -7.3620 2.00000 66 -7.2954 2.00000 67 -7.2154 2.00000 68 -7.1721 2.00000 69 -7.1314 2.00000 70 -7.0918 2.00000 71 -7.0590 2.00000 72 -6.9808 2.00000 73 -6.8950 2.00000 74 -6.8598 2.00000 75 -6.8046 2.00000 76 -6.7818 2.00000 77 -6.7234 2.00000 78 -6.6719 2.00000 79 -6.5715 2.00000 80 -6.5366 2.00000 81 -6.5147 2.00000 82 -6.4715 2.00000 83 -6.3670 2.00000 84 -6.3080 2.00000 85 -6.0487 2.00000 86 -6.0316 2.00000 87 -5.9444 2.00000 88 -5.8038 2.00000 89 -5.7706 2.00000 90 -5.7473 2.00000 91 -5.7299 2.00000 92 -5.6684 2.00000 93 -5.6509 2.00000 94 -5.6047 2.00000 95 -5.3081 2.00000 96 -5.2791 2.00000 97 -5.2386 2.00000 98 -5.2292 2.00000 99 -5.1570 2.00000 100 -5.1497 2.00000 101 -5.0757 2.00000 102 -5.0557 2.00000 103 -5.0277 2.00000 104 -4.9604 2.00000 105 -3.9395 2.00000 106 -3.9098 2.00000 107 -3.8875 2.00000 108 -3.8592 2.00000 109 -3.8382 2.00000 110 -3.8050 2.00000 111 -3.7638 2.00000 112 -3.7432 2.00000 113 -3.6601 2.00000 114 -3.6280 2.00000 115 -3.6190 2.00000 116 -3.5907 2.00000 117 -3.5320 2.00000 118 -3.5140 2.00000 119 -3.4643 2.00000 120 -3.4223 2.00000 121 -3.3944 2.00000 122 -3.3698 2.00000 123 -3.3639 2.00000 124 -3.3536 2.00000 125 -3.3338 2.00000 126 -3.3182 2.00000 127 -3.1157 2.00000 128 -3.1102 2.00000 129 -3.0237 2.00000 130 -3.0215 2.00000 131 -2.7938 2.00000 132 -2.7853 2.00000 133 -2.6838 2.00000 134 -2.6402 2.00000 135 -2.6113 2.00000 136 -2.5760 2.00000 137 -2.5197 2.00000 138 -2.4877 2.00000 139 -2.4416 2.00000 140 -2.4171 2.00000 141 -2.3944 2.00000 142 -2.3509 2.00000 143 -2.2650 2.00000 144 -2.2583 2.00000 145 -2.1470 2.00000 146 -2.1060 2.00000 147 -1.9061 2.00000 148 -1.8096 2.00000 149 -1.6853 2.00000 150 -1.6705 2.00000 151 -1.6554 2.00000 152 -1.6422 2.00000 153 -1.6379 2.00000 154 -1.6213 2.00000 155 -1.6168 2.00000 156 -1.6115 2.00000 157 -1.5788 2.00000 158 -1.5619 2.00000 159 -1.5354 2.00000 160 -1.5223 2.00000 161 4.1784 0.00000 162 4.3997 0.00000 163 4.6092 0.00000 164 5.1237 0.00000 165 5.4368 0.00000 166 5.6587 0.00000 167 5.7136 0.00000 168 5.8725 0.00000 169 6.1754 0.00000 170 6.3156 0.00000 171 6.4577 0.00000 172 6.5381 0.00000 173 6.8351 0.00000 174 6.8774 0.00000 175 6.9975 0.00000 176 7.1280 0.00000 177 7.2112 0.00000 178 7.2548 0.00000 179 7.3009 0.00000 180 7.3372 0.00000 181 7.4017 0.00000 182 7.4686 0.00000 183 7.5122 0.00000 184 7.5291 0.00000 185 7.5714 0.00000 186 7.6521 0.00000 187 7.7449 0.00000 188 7.7591 0.00000 189 7.7868 0.00000 190 7.8926 0.00000 191 8.0009 0.00000 192 8.0572 0.00000 193 8.1519 0.00000 194 8.2028 0.00000 195 8.2871 0.00000 196 8.3145 0.00000 197 8.3369 0.00000 198 8.3633 0.00000 199 8.4989 0.00000 200 8.5565 0.00000 201 8.6152 0.00000 202 8.7372 0.00000 203 8.8557 0.00000 204 8.9038 0.00000 205 8.9653 0.00000 206 9.0407 0.00000 207 9.1068 0.00000 208 9.1785 0.00000 209 9.2198 0.00000 210 9.2588 0.00000 211 9.4086 0.00000 212 9.4135 0.00000 213 9.5538 0.00000 214 9.5994 0.00000 215 9.6846 0.00000 216 9.7081 0.00000 217 9.8830 0.00000 218 9.9029 0.00000 219 9.9234 0.00000 220 9.9564 0.00000 221 10.0484 0.00000 222 10.0645 0.00000 223 10.1338 0.00000 224 10.1724 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -23.9549 2.00000 2 -23.9542 2.00000 3 -23.9537 2.00000 4 -23.9530 2.00000 5 -20.9691 2.00000 6 -20.9689 2.00000 7 -20.7879 2.00000 8 -20.7876 2.00000 9 -20.5425 2.00000 10 -20.5383 2.00000 11 -20.5041 2.00000 12 -20.4862 2.00000 13 -20.4836 2.00000 14 -20.4693 2.00000 15 -20.3315 2.00000 16 -20.3286 2.00000 17 -20.2727 2.00000 18 -20.2712 2.00000 19 -20.1773 2.00000 20 -20.1757 2.00000 21 -20.0811 2.00000 22 -20.0739 2.00000 23 -20.0280 2.00000 24 -20.0081 2.00000 25 -19.9974 2.00000 26 -19.9890 2.00000 27 -19.9639 2.00000 28 -19.9578 2.00000 29 -19.7420 2.00000 30 -19.7298 2.00000 31 -19.7118 2.00000 32 -19.7031 2.00000 33 -19.6598 2.00000 34 -19.6544 2.00000 35 -19.6542 2.00000 36 -19.6500 2.00000 37 -19.5800 2.00000 38 -19.5759 2.00000 39 -19.5755 2.00000 40 -19.5717 2.00000 41 -9.9246 2.00000 42 -9.9211 2.00000 43 -9.8851 2.00000 44 -9.8811 2.00000 45 -8.5065 2.00000 46 -8.4852 2.00000 47 -8.3776 2.00000 48 -8.3248 2.00000 49 -8.3166 2.00000 50 -8.3094 2.00000 51 -8.2008 2.00000 52 -8.1357 2.00000 53 -8.0272 2.00000 54 -7.9998 2.00000 55 -7.9628 2.00000 56 -7.9082 2.00000 57 -7.8395 2.00000 58 -7.8364 2.00000 59 -7.7230 2.00000 60 -7.6990 2.00000 61 -7.4931 2.00000 62 -7.4636 2.00000 63 -7.4320 2.00000 64 -7.4052 2.00000 65 -7.3409 2.00000 66 -7.2497 2.00000 67 -7.2457 2.00000 68 -7.1918 2.00000 69 -7.1005 2.00000 70 -7.0945 2.00000 71 -7.0665 2.00000 72 -7.0506 2.00000 73 -6.9627 2.00000 74 -6.9383 2.00000 75 -6.8801 2.00000 76 -6.8448 2.00000 77 -6.6570 2.00000 78 -6.5811 2.00000 79 -6.5763 2.00000 80 -6.5215 2.00000 81 -6.4852 2.00000 82 -6.4302 2.00000 83 -6.3703 2.00000 84 -6.3070 2.00000 85 -6.0543 2.00000 86 -6.0396 2.00000 87 -5.9345 2.00000 88 -5.8940 2.00000 89 -5.7683 2.00000 90 -5.6888 2.00000 91 -5.6740 2.00000 92 -5.6603 2.00000 93 -5.6408 2.00000 94 -5.6181 2.00000 95 -5.3383 2.00000 96 -5.3122 2.00000 97 -5.2301 2.00000 98 -5.1775 2.00000 99 -5.1677 2.00000 100 -5.1301 2.00000 101 -5.1197 2.00000 102 -5.1163 2.00000 103 -4.9646 2.00000 104 -4.9624 2.00000 105 -3.9837 2.00000 106 -3.9307 2.00000 107 -3.9158 2.00000 108 -3.8735 2.00000 109 -3.8664 2.00000 110 -3.8304 2.00000 111 -3.7903 2.00000 112 -3.7591 2.00000 113 -3.7277 2.00000 114 -3.6815 2.00000 115 -3.6167 2.00000 116 -3.6005 2.00000 117 -3.5162 2.00000 118 -3.4906 2.00000 119 -3.4397 2.00000 120 -3.4148 2.00000 121 -3.3935 2.00000 122 -3.3808 2.00000 123 -3.3624 2.00000 124 -3.3595 2.00000 125 -3.3408 2.00000 126 -3.3077 2.00000 127 -3.1116 2.00000 128 -3.0971 2.00000 129 -2.9958 2.00000 130 -2.9942 2.00000 131 -2.8227 2.00000 132 -2.8174 2.00000 133 -2.6941 2.00000 134 -2.6907 2.00000 135 -2.5874 2.00000 136 -2.5692 2.00000 137 -2.5146 2.00000 138 -2.4691 2.00000 139 -2.4414 2.00000 140 -2.4065 2.00000 141 -2.3805 2.00000 142 -2.3782 2.00000 143 -2.2735 2.00000 144 -2.2523 2.00000 145 -2.1665 2.00000 146 -2.1410 2.00000 147 -1.8461 2.00000 148 -1.8459 2.00000 149 -1.7003 2.00000 150 -1.6749 2.00000 151 -1.6635 2.00000 152 -1.6466 2.00000 153 -1.6380 2.00000 154 -1.6309 2.00000 155 -1.6187 2.00000 156 -1.6134 2.00000 157 -1.5690 2.00000 158 -1.5451 2.00000 159 -1.5423 2.00000 160 -1.5235 2.00000 161 4.4725 0.00000 162 4.7069 0.00000 163 4.8587 0.00000 164 5.4321 0.00000 165 5.5522 0.00000 166 5.7190 0.00000 167 5.7891 0.00000 168 5.9521 0.00000 169 6.1844 0.00000 170 6.2076 0.00000 171 6.3668 0.00000 172 6.4587 0.00000 173 6.6272 0.00000 174 6.7115 0.00000 175 6.7946 0.00000 176 6.8376 0.00000 177 6.9297 0.00000 178 7.1557 0.00000 179 7.1842 0.00000 180 7.2831 0.00000 181 7.3143 0.00000 182 7.3147 0.00000 183 7.5339 0.00000 184 7.5385 0.00000 185 7.5640 0.00000 186 7.5975 0.00000 187 7.6189 0.00000 188 7.7127 0.00000 189 7.7639 0.00000 190 7.8313 0.00000 191 7.9757 0.00000 192 8.1305 0.00000 193 8.1397 0.00000 194 8.1803 0.00000 195 8.2960 0.00000 196 8.3390 0.00000 197 8.3592 0.00000 198 8.3754 0.00000 199 8.4560 0.00000 200 8.6343 0.00000 201 8.6936 0.00000 202 8.8190 0.00000 203 8.8793 0.00000 204 9.0525 0.00000 205 9.0932 0.00000 206 9.1069 0.00000 207 9.1883 0.00000 208 9.2202 0.00000 209 9.2495 0.00000 210 9.2724 0.00000 211 9.4763 0.00000 212 9.5128 0.00000 213 9.6491 0.00000 214 9.6795 0.00000 215 9.6815 0.00000 216 9.7819 0.00000 217 9.7940 0.00000 218 9.8625 0.00000 219 9.8755 0.00000 220 9.9390 0.00000 221 10.0092 0.00000 222 10.0870 0.00000 223 10.1051 0.00000 224 10.1791 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.9579 2.00000 2 -23.9572 2.00000 3 -23.9563 2.00000 4 -23.9554 2.00000 5 -20.9821 2.00000 6 -20.9819 2.00000 7 -20.7779 2.00000 8 -20.7771 2.00000 9 -20.5566 2.00000 10 -20.5537 2.00000 11 -20.4798 2.00000 12 -20.4765 2.00000 13 -20.4623 2.00000 14 -20.4574 2.00000 15 -20.3152 2.00000 16 -20.3134 2.00000 17 -20.2680 2.00000 18 -20.2254 2.00000 19 -20.1713 2.00000 20 -20.1689 2.00000 21 -20.0643 2.00000 22 -20.0642 2.00000 23 -20.0227 2.00000 24 -20.0004 2.00000 25 -19.9699 2.00000 26 -19.9599 2.00000 27 -19.9530 2.00000 28 -19.9288 2.00000 29 -19.7567 2.00000 30 -19.7446 2.00000 31 -19.7283 2.00000 32 -19.7190 2.00000 33 -19.6852 2.00000 34 -19.6825 2.00000 35 -19.6707 2.00000 36 -19.6643 2.00000 37 -19.6235 2.00000 38 -19.6179 2.00000 39 -19.5942 2.00000 40 -19.5888 2.00000 41 -9.8584 2.00000 42 -9.8295 2.00000 43 -9.8105 2.00000 44 -9.7779 2.00000 45 -8.5779 2.00000 46 -8.5687 2.00000 47 -8.3939 2.00000 48 -8.3817 2.00000 49 -8.3347 2.00000 50 -8.3073 2.00000 51 -8.2615 2.00000 52 -8.2247 2.00000 53 -8.0996 2.00000 54 -8.0688 2.00000 55 -8.0100 2.00000 56 -7.9871 2.00000 57 -7.8249 2.00000 58 -7.8111 2.00000 59 -7.7012 2.00000 60 -7.6784 2.00000 61 -7.4987 2.00000 62 -7.4729 2.00000 63 -7.4525 2.00000 64 -7.3897 2.00000 65 -7.3117 2.00000 66 -7.2651 2.00000 67 -7.2086 2.00000 68 -7.1351 2.00000 69 -7.1287 2.00000 70 -7.1086 2.00000 71 -7.0889 2.00000 72 -7.0137 2.00000 73 -6.9357 2.00000 74 -6.8963 2.00000 75 -6.8384 2.00000 76 -6.7924 2.00000 77 -6.7422 2.00000 78 -6.6791 2.00000 79 -6.5894 2.00000 80 -6.4968 2.00000 81 -6.4651 2.00000 82 -6.4275 2.00000 83 -6.3681 2.00000 84 -6.3498 2.00000 85 -6.0655 2.00000 86 -6.0481 2.00000 87 -5.8953 2.00000 88 -5.8539 2.00000 89 -5.8339 2.00000 90 -5.8016 2.00000 91 -5.7399 2.00000 92 -5.7024 2.00000 93 -5.6641 2.00000 94 -5.6293 2.00000 95 -5.3054 2.00000 96 -5.2724 2.00000 97 -5.2621 2.00000 98 -5.2288 2.00000 99 -5.1271 2.00000 100 -5.1125 2.00000 101 -5.0889 2.00000 102 -5.0464 2.00000 103 -5.0125 2.00000 104 -4.9758 2.00000 105 -3.8987 2.00000 106 -3.8597 2.00000 107 -3.8402 2.00000 108 -3.8336 2.00000 109 -3.7886 2.00000 110 -3.7748 2.00000 111 -3.7408 2.00000 112 -3.7290 2.00000 113 -3.6430 2.00000 114 -3.5974 2.00000 115 -3.5698 2.00000 116 -3.5534 2.00000 117 -3.5054 2.00000 118 -3.4927 2.00000 119 -3.4704 2.00000 120 -3.4501 2.00000 121 -3.3900 2.00000 122 -3.3820 2.00000 123 -3.3561 2.00000 124 -3.3495 2.00000 125 -3.3246 2.00000 126 -3.3145 2.00000 127 -3.1604 2.00000 128 -3.1541 2.00000 129 -3.0465 2.00000 130 -3.0391 2.00000 131 -2.7657 2.00000 132 -2.7585 2.00000 133 -2.6733 2.00000 134 -2.6498 2.00000 135 -2.6076 2.00000 136 -2.5718 2.00000 137 -2.5196 2.00000 138 -2.5044 2.00000 139 -2.4320 2.00000 140 -2.4140 2.00000 141 -2.3595 2.00000 142 -2.3440 2.00000 143 -2.2737 2.00000 144 -2.2713 2.00000 145 -2.1415 2.00000 146 -2.1083 2.00000 147 -1.8850 2.00000 148 -1.8243 2.00000 149 -1.6732 2.00000 150 -1.6511 2.00000 151 -1.6470 2.00000 152 -1.6434 2.00000 153 -1.6255 2.00000 154 -1.6172 2.00000 155 -1.6112 2.00000 156 -1.6038 2.00000 157 -1.5871 2.00000 158 -1.5719 2.00000 159 -1.5424 2.00000 160 -1.5200 2.00000 161 3.8350 0.00000 162 4.0876 0.00000 163 4.3076 0.00000 164 4.8797 0.00000 165 5.2428 0.00000 166 5.7051 0.00000 167 6.0421 0.00000 168 6.0946 0.00000 169 6.3655 0.00000 170 6.4611 0.00000 171 6.5258 0.00000 172 6.6588 0.00000 173 6.8340 0.00000 174 6.9310 0.00000 175 6.9625 0.00000 176 7.0653 0.00000 177 7.0867 0.00000 178 7.1974 0.00000 179 7.2300 0.00000 180 7.2729 0.00000 181 7.3283 0.00000 182 7.4219 0.00000 183 7.5579 0.00000 184 7.6300 0.00000 185 7.6972 0.00000 186 7.7173 0.00000 187 7.7269 0.00000 188 7.8240 0.00000 189 7.8595 0.00000 190 7.9525 0.00000 191 8.0148 0.00000 192 8.1093 0.00000 193 8.1731 0.00000 194 8.2343 0.00000 195 8.2899 0.00000 196 8.3544 0.00000 197 8.3714 0.00000 198 8.4449 0.00000 199 8.5669 0.00000 200 8.6054 0.00000 201 8.6468 0.00000 202 8.6767 0.00000 203 8.8579 0.00000 204 8.8931 0.00000 205 8.9658 0.00000 206 8.9964 0.00000 207 9.1184 0.00000 208 9.1726 0.00000 209 9.2690 0.00000 210 9.2941 0.00000 211 9.3707 0.00000 212 9.4064 0.00000 213 9.5290 0.00000 214 9.5730 0.00000 215 9.6310 0.00000 216 9.7662 0.00000 217 9.7907 0.00000 218 9.8577 0.00000 219 9.8956 0.00000 220 9.9441 0.00000 221 9.9939 0.00000 222 10.0211 0.00000 223 10.0970 0.00000 224 10.2012 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.9540 2.00000 2 -23.9536 2.00000 3 -23.9528 2.00000 4 -23.9521 2.00000 5 -20.9601 2.00000 6 -20.9600 2.00000 7 -20.8002 2.00000 8 -20.7999 2.00000 9 -20.5262 2.00000 10 -20.5215 2.00000 11 -20.4959 2.00000 12 -20.4909 2.00000 13 -20.4648 2.00000 14 -20.4599 2.00000 15 -20.3433 2.00000 16 -20.3324 2.00000 17 -20.2869 2.00000 18 -20.2566 2.00000 19 -20.2069 2.00000 20 -20.1973 2.00000 21 -20.0881 2.00000 22 -20.0841 2.00000 23 -20.0388 2.00000 24 -20.0205 2.00000 25 -19.9934 2.00000 26 -19.9741 2.00000 27 -19.9460 2.00000 28 -19.9438 2.00000 29 -19.7433 2.00000 30 -19.7322 2.00000 31 -19.7169 2.00000 32 -19.7060 2.00000 33 -19.6769 2.00000 34 -19.6700 2.00000 35 -19.6541 2.00000 36 -19.6482 2.00000 37 -19.5924 2.00000 38 -19.5758 2.00000 39 -19.5636 2.00000 40 -19.5492 2.00000 41 -9.9321 2.00000 42 -9.8881 2.00000 43 -9.8649 2.00000 44 -9.8184 2.00000 45 -8.5125 2.00000 46 -8.4960 2.00000 47 -8.3693 2.00000 48 -8.3440 2.00000 49 -8.3174 2.00000 50 -8.2863 2.00000 51 -8.2171 2.00000 52 -8.1577 2.00000 53 -8.1004 2.00000 54 -8.0656 2.00000 55 -7.9515 2.00000 56 -7.9190 2.00000 57 -7.7455 2.00000 58 -7.7003 2.00000 59 -7.6800 2.00000 60 -7.6672 2.00000 61 -7.4849 2.00000 62 -7.4703 2.00000 63 -7.4186 2.00000 64 -7.3931 2.00000 65 -7.3473 2.00000 66 -7.2828 2.00000 67 -7.2349 2.00000 68 -7.1702 2.00000 69 -7.1162 2.00000 70 -7.1008 2.00000 71 -7.0901 2.00000 72 -6.9887 2.00000 73 -6.9055 2.00000 74 -6.8867 2.00000 75 -6.7861 2.00000 76 -6.7498 2.00000 77 -6.6967 2.00000 78 -6.6446 2.00000 79 -6.6346 2.00000 80 -6.5841 2.00000 81 -6.5036 2.00000 82 -6.4210 2.00000 83 -6.3779 2.00000 84 -6.2604 2.00000 85 -6.0798 2.00000 86 -6.0563 2.00000 87 -5.9518 2.00000 88 -5.8635 2.00000 89 -5.8496 2.00000 90 -5.8355 2.00000 91 -5.7432 2.00000 92 -5.6990 2.00000 93 -5.6788 2.00000 94 -5.6313 2.00000 95 -5.4167 2.00000 96 -5.3768 2.00000 97 -5.3497 2.00000 98 -5.2753 2.00000 99 -5.2050 2.00000 100 -5.1846 2.00000 101 -5.0262 2.00000 102 -5.0217 2.00000 103 -4.9959 2.00000 104 -4.9430 2.00000 105 -3.9166 2.00000 106 -3.9006 2.00000 107 -3.8570 2.00000 108 -3.8310 2.00000 109 -3.8244 2.00000 110 -3.8036 2.00000 111 -3.7777 2.00000 112 -3.7481 2.00000 113 -3.6764 2.00000 114 -3.6466 2.00000 115 -3.6088 2.00000 116 -3.5721 2.00000 117 -3.5316 2.00000 118 -3.5156 2.00000 119 -3.4581 2.00000 120 -3.4321 2.00000 121 -3.4008 2.00000 122 -3.3832 2.00000 123 -3.3548 2.00000 124 -3.3402 2.00000 125 -3.3313 2.00000 126 -3.3104 2.00000 127 -3.1195 2.00000 128 -3.1146 2.00000 129 -2.9725 2.00000 130 -2.9445 2.00000 131 -2.8395 2.00000 132 -2.8276 2.00000 133 -2.7500 2.00000 134 -2.6547 2.00000 135 -2.6305 2.00000 136 -2.5867 2.00000 137 -2.5453 2.00000 138 -2.5130 2.00000 139 -2.4723 2.00000 140 -2.4222 2.00000 141 -2.4144 2.00000 142 -2.3710 2.00000 143 -2.2600 2.00000 144 -2.2429 2.00000 145 -2.1646 2.00000 146 -2.1164 2.00000 147 -1.8777 2.00000 148 -1.8193 2.00000 149 -1.6701 2.00000 150 -1.6585 2.00000 151 -1.6431 2.00000 152 -1.6240 2.00000 153 -1.6155 2.00000 154 -1.6107 2.00000 155 -1.6021 2.00000 156 -1.5996 2.00000 157 -1.5901 2.00000 158 -1.5744 2.00000 159 -1.5495 2.00000 160 -1.5298 2.00000 161 4.5518 0.00000 162 4.6741 0.00000 163 4.9506 0.00000 164 5.2201 0.00000 165 5.6104 0.00000 166 5.7193 0.00000 167 5.8256 0.00000 168 5.9317 0.00000 169 6.1651 0.00000 170 6.2161 0.00000 171 6.4437 0.00000 172 6.5036 0.00000 173 6.6419 0.00000 174 6.6674 0.00000 175 6.7999 0.00000 176 6.9297 0.00000 177 6.9998 0.00000 178 7.0155 0.00000 179 7.1387 0.00000 180 7.1565 0.00000 181 7.2620 0.00000 182 7.3394 0.00000 183 7.3561 0.00000 184 7.4432 0.00000 185 7.5456 0.00000 186 7.5909 0.00000 187 7.6516 0.00000 188 7.7511 0.00000 189 7.8212 0.00000 190 7.8563 0.00000 191 8.0211 0.00000 192 8.0442 0.00000 193 8.0599 0.00000 194 8.1542 0.00000 195 8.1904 0.00000 196 8.3230 0.00000 197 8.4169 0.00000 198 8.4576 0.00000 199 8.5754 0.00000 200 8.6209 0.00000 201 8.6803 0.00000 202 8.7363 0.00000 203 8.7984 0.00000 204 8.8369 0.00000 205 8.9913 0.00000 206 9.0753 0.00000 207 9.1673 0.00000 208 9.2613 0.00000 209 9.2853 0.00000 210 9.3576 0.00000 211 9.3731 0.00000 212 9.4558 0.00000 213 9.5017 0.00000 214 9.5296 0.00000 215 9.6405 0.00000 216 9.6966 0.00000 217 9.7696 0.00000 218 9.8213 0.00000 219 9.8814 0.00000 220 9.9201 0.00000 221 9.9442 0.00000 222 9.9992 0.00000 223 10.1645 0.00000 224 10.2337 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -23.9518 2.00000 2 -23.9512 2.00000 3 -23.9509 2.00000 4 -23.9504 2.00000 5 -20.9433 2.00000 6 -20.9432 2.00000 7 -20.8185 2.00000 8 -20.8182 2.00000 9 -20.5107 2.00000 10 -20.4986 2.00000 11 -20.4962 2.00000 12 -20.4827 2.00000 13 -20.4577 2.00000 14 -20.4569 2.00000 15 -20.3627 2.00000 16 -20.3601 2.00000 17 -20.2876 2.00000 18 -20.2864 2.00000 19 -20.2211 2.00000 20 -20.2168 2.00000 21 -20.1067 2.00000 22 -20.1008 2.00000 23 -20.0533 2.00000 24 -20.0395 2.00000 25 -19.9967 2.00000 26 -19.9851 2.00000 27 -19.9316 2.00000 28 -19.9316 2.00000 29 -19.7383 2.00000 30 -19.7295 2.00000 31 -19.7192 2.00000 32 -19.7125 2.00000 33 -19.6590 2.00000 34 -19.6570 2.00000 35 -19.6545 2.00000 36 -19.6489 2.00000 37 -19.5677 2.00000 38 -19.5591 2.00000 39 -19.5436 2.00000 40 -19.5378 2.00000 41 -9.9616 2.00000 42 -9.9163 2.00000 43 -9.8763 2.00000 44 -9.8239 2.00000 45 -8.4367 2.00000 46 -8.3776 2.00000 47 -8.3714 2.00000 48 -8.3696 2.00000 49 -8.2938 2.00000 50 -8.2879 2.00000 51 -8.2223 2.00000 52 -8.1662 2.00000 53 -8.0925 2.00000 54 -8.0691 2.00000 55 -7.9154 2.00000 56 -7.8948 2.00000 57 -7.7463 2.00000 58 -7.7299 2.00000 59 -7.7267 2.00000 60 -7.6643 2.00000 61 -7.4389 2.00000 62 -7.4039 2.00000 63 -7.3787 2.00000 64 -7.2932 2.00000 65 -7.2609 2.00000 66 -7.1964 2.00000 67 -7.1721 2.00000 68 -7.1393 2.00000 69 -7.1230 2.00000 70 -7.1148 2.00000 71 -7.0783 2.00000 72 -7.0775 2.00000 73 -6.9065 2.00000 74 -6.9050 2.00000 75 -6.8422 2.00000 76 -6.8056 2.00000 77 -6.7565 2.00000 78 -6.7400 2.00000 79 -6.6975 2.00000 80 -6.6821 2.00000 81 -6.3775 2.00000 82 -6.3416 2.00000 83 -6.1996 2.00000 84 -6.1816 2.00000 85 -6.0692 2.00000 86 -6.0310 2.00000 87 -6.0053 2.00000 88 -5.9408 2.00000 89 -5.9406 2.00000 90 -5.8969 2.00000 91 -5.7676 2.00000 92 -5.7134 2.00000 93 -5.6940 2.00000 94 -5.6160 2.00000 95 -5.4551 2.00000 96 -5.4468 2.00000 97 -5.4239 2.00000 98 -5.4025 2.00000 99 -5.2415 2.00000 100 -5.2023 2.00000 101 -5.0528 2.00000 102 -5.0108 2.00000 103 -4.9309 2.00000 104 -4.9291 2.00000 105 -3.9378 2.00000 106 -3.8912 2.00000 107 -3.8599 2.00000 108 -3.8385 2.00000 109 -3.8239 2.00000 110 -3.8196 2.00000 111 -3.7758 2.00000 112 -3.7533 2.00000 113 -3.6906 2.00000 114 -3.6738 2.00000 115 -3.6430 2.00000 116 -3.5997 2.00000 117 -3.5062 2.00000 118 -3.4921 2.00000 119 -3.4149 2.00000 120 -3.4002 2.00000 121 -3.3899 2.00000 122 -3.3879 2.00000 123 -3.3686 2.00000 124 -3.3610 2.00000 125 -3.3344 2.00000 126 -3.3290 2.00000 127 -3.0920 2.00000 128 -3.0913 2.00000 129 -2.9234 2.00000 130 -2.9093 2.00000 131 -2.8987 2.00000 132 -2.8380 2.00000 133 -2.7293 2.00000 134 -2.7037 2.00000 135 -2.6348 2.00000 136 -2.6132 2.00000 137 -2.5356 2.00000 138 -2.5319 2.00000 139 -2.5098 2.00000 140 -2.5058 2.00000 141 -2.4080 2.00000 142 -2.3951 2.00000 143 -2.2526 2.00000 144 -2.2305 2.00000 145 -2.1556 2.00000 146 -2.1277 2.00000 147 -1.8536 2.00000 148 -1.8447 2.00000 149 -1.6893 2.00000 150 -1.6472 2.00000 151 -1.6363 2.00000 152 -1.6263 2.00000 153 -1.6120 2.00000 154 -1.5916 2.00000 155 -1.5911 2.00000 156 -1.5841 2.00000 157 -1.5816 2.00000 158 -1.5642 2.00000 159 -1.5636 2.00000 160 -1.5335 2.00000 161 5.2126 0.00000 162 5.2515 0.00000 163 5.4200 0.00000 164 5.4992 0.00000 165 5.5927 0.00000 166 5.6124 0.00000 167 5.8115 0.00000 168 5.9313 0.00000 169 6.1020 0.00000 170 6.1930 0.00000 171 6.1969 0.00000 172 6.2882 0.00000 173 6.3511 0.00000 174 6.3705 0.00000 175 6.6360 0.00000 176 6.8275 0.00000 177 6.9368 0.00000 178 6.9397 0.00000 179 7.0860 0.00000 180 7.0926 0.00000 181 7.1215 0.00000 182 7.2573 0.00000 183 7.2729 0.00000 184 7.3051 0.00000 185 7.4560 0.00000 186 7.5236 0.00000 187 7.5911 0.00000 188 7.6751 0.00000 189 7.7600 0.00000 190 7.8028 0.00000 191 7.8580 0.00000 192 7.9087 0.00000 193 8.1423 0.00000 194 8.1616 0.00000 195 8.2759 0.00000 196 8.2886 0.00000 197 8.3284 0.00000 198 8.3301 0.00000 199 8.5855 0.00000 200 8.6324 0.00000 201 8.6494 0.00000 202 8.6879 0.00000 203 8.7515 0.00000 204 8.8718 0.00000 205 8.9385 0.00000 206 9.1485 0.00000 207 9.2339 0.00000 208 9.2563 0.00000 209 9.3278 0.00000 210 9.3638 0.00000 211 9.5397 0.00000 212 9.6030 0.00000 213 9.6113 0.00000 214 9.6147 0.00000 215 9.6799 0.00000 216 9.7208 0.00000 217 9.7468 0.00000 218 9.7735 0.00000 219 9.8600 0.00000 220 9.8684 0.00000 221 9.9181 0.00000 222 10.1746 0.00000 223 10.1814 0.00000 224 10.2934 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -23.9542 2.00000 2 -23.9536 2.00000 3 -23.9531 2.00000 4 -23.9520 2.00000 5 -20.9639 2.00000 6 -20.9636 2.00000 7 -20.7948 2.00000 8 -20.7943 2.00000 9 -20.5348 2.00000 10 -20.5197 2.00000 11 -20.5057 2.00000 12 -20.4979 2.00000 13 -20.4765 2.00000 14 -20.4622 2.00000 15 -20.3495 2.00000 16 -20.3382 2.00000 17 -20.2908 2.00000 18 -20.2347 2.00000 19 -20.1949 2.00000 20 -20.1875 2.00000 21 -20.0814 2.00000 22 -20.0789 2.00000 23 -20.0383 2.00000 24 -20.0208 2.00000 25 -19.9987 2.00000 26 -19.9854 2.00000 27 -19.9555 2.00000 28 -19.9516 2.00000 29 -19.7417 2.00000 30 -19.7326 2.00000 31 -19.7124 2.00000 32 -19.7025 2.00000 33 -19.6717 2.00000 34 -19.6675 2.00000 35 -19.6428 2.00000 36 -19.6379 2.00000 37 -19.5959 2.00000 38 -19.5862 2.00000 39 -19.5537 2.00000 40 -19.5453 2.00000 41 -9.9558 2.00000 42 -9.9074 2.00000 43 -9.8923 2.00000 44 -9.8416 2.00000 45 -8.5151 2.00000 46 -8.5037 2.00000 47 -8.3878 2.00000 48 -8.3495 2.00000 49 -8.2953 2.00000 50 -8.2742 2.00000 51 -8.1798 2.00000 52 -8.1263 2.00000 53 -8.0591 2.00000 54 -8.0320 2.00000 55 -7.9396 2.00000 56 -7.9183 2.00000 57 -7.7827 2.00000 58 -7.6987 2.00000 59 -7.6838 2.00000 60 -7.6602 2.00000 61 -7.5326 2.00000 62 -7.4969 2.00000 63 -7.4742 2.00000 64 -7.4573 2.00000 65 -7.3862 2.00000 66 -7.3373 2.00000 67 -7.2192 2.00000 68 -7.1763 2.00000 69 -7.1326 2.00000 70 -7.0869 2.00000 71 -7.0666 2.00000 72 -6.9767 2.00000 73 -6.8981 2.00000 74 -6.8614 2.00000 75 -6.7843 2.00000 76 -6.7144 2.00000 77 -6.7037 2.00000 78 -6.6744 2.00000 79 -6.6397 2.00000 80 -6.5364 2.00000 81 -6.4789 2.00000 82 -6.4583 2.00000 83 -6.3783 2.00000 84 -6.2564 2.00000 85 -6.0472 2.00000 86 -6.0380 2.00000 87 -5.9976 2.00000 88 -5.8360 2.00000 89 -5.7997 2.00000 90 -5.7909 2.00000 91 -5.7088 2.00000 92 -5.6782 2.00000 93 -5.6471 2.00000 94 -5.6152 2.00000 95 -5.3728 2.00000 96 -5.3337 2.00000 97 -5.2875 2.00000 98 -5.2296 2.00000 99 -5.2172 2.00000 100 -5.1917 2.00000 101 -5.0623 2.00000 102 -5.0480 2.00000 103 -5.0093 2.00000 104 -4.9174 2.00000 105 -3.9546 2.00000 106 -3.9255 2.00000 107 -3.8821 2.00000 108 -3.8724 2.00000 109 -3.8389 2.00000 110 -3.8363 2.00000 111 -3.8038 2.00000 112 -3.7473 2.00000 113 -3.7252 2.00000 114 -3.6537 2.00000 115 -3.6235 2.00000 116 -3.6093 2.00000 117 -3.5148 2.00000 118 -3.5136 2.00000 119 -3.4297 2.00000 120 -3.4191 2.00000 121 -3.3923 2.00000 122 -3.3847 2.00000 123 -3.3779 2.00000 124 -3.3623 2.00000 125 -3.3203 2.00000 126 -3.3130 2.00000 127 -3.0933 2.00000 128 -3.0911 2.00000 129 -2.9967 2.00000 130 -2.9553 2.00000 131 -2.8382 2.00000 132 -2.8266 2.00000 133 -2.7611 2.00000 134 -2.6194 2.00000 135 -2.6003 2.00000 136 -2.5542 2.00000 137 -2.5310 2.00000 138 -2.5222 2.00000 139 -2.4809 2.00000 140 -2.4337 2.00000 141 -2.4176 2.00000 142 -2.3602 2.00000 143 -2.2550 2.00000 144 -2.2447 2.00000 145 -2.1687 2.00000 146 -2.1094 2.00000 147 -1.9035 2.00000 148 -1.8072 2.00000 149 -1.6843 2.00000 150 -1.6717 2.00000 151 -1.6484 2.00000 152 -1.6340 2.00000 153 -1.6307 2.00000 154 -1.6235 2.00000 155 -1.6123 2.00000 156 -1.5983 2.00000 157 -1.5825 2.00000 158 -1.5587 2.00000 159 -1.5456 2.00000 160 -1.5289 2.00000 161 4.7704 0.00000 162 4.8966 0.00000 163 5.1230 0.00000 164 5.2772 0.00000 165 5.3860 0.00000 166 5.4883 0.00000 167 5.7344 0.00000 168 5.7615 0.00000 169 5.9991 0.00000 170 6.1487 0.00000 171 6.3342 0.00000 172 6.5532 0.00000 173 6.6897 0.00000 174 6.7784 0.00000 175 6.8856 0.00000 176 6.9732 0.00000 177 7.0046 0.00000 178 7.1447 0.00000 179 7.1707 0.00000 180 7.2351 0.00000 181 7.2961 0.00000 182 7.3840 0.00000 183 7.4245 0.00000 184 7.4801 0.00000 185 7.5631 0.00000 186 7.5933 0.00000 187 7.6940 0.00000 188 7.7223 0.00000 189 7.7863 0.00000 190 7.8781 0.00000 191 7.9660 0.00000 192 8.0714 0.00000 193 8.1053 0.00000 194 8.2030 0.00000 195 8.2325 0.00000 196 8.3511 0.00000 197 8.3588 0.00000 198 8.4662 0.00000 199 8.5778 0.00000 200 8.6110 0.00000 201 8.6918 0.00000 202 8.7620 0.00000 203 8.7651 0.00000 204 8.8773 0.00000 205 8.9310 0.00000 206 9.0589 0.00000 207 9.1283 0.00000 208 9.2163 0.00000 209 9.2537 0.00000 210 9.3210 0.00000 211 9.3955 0.00000 212 9.4726 0.00000 213 9.5340 0.00000 214 9.5792 0.00000 215 9.6387 0.00000 216 9.6711 0.00000 217 9.8233 0.00000 218 9.8461 0.00000 219 9.8747 0.00000 220 9.9289 0.00000 221 9.9739 0.00000 222 10.0045 0.00000 223 10.1145 0.00000 224 10.1792 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.001 9.599 0.000 -0.000 -0.000 0.000 -0.000 -0.000 9.599 30.517 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 7.144 0.001 0.000 10.515 0.001 0.000 -0.000 -0.000 0.001 7.144 0.000 0.001 10.514 0.001 -0.000 -0.000 0.000 0.000 7.144 0.000 0.001 10.515 0.000 0.000 10.515 0.001 0.000 14.628 0.002 0.000 -0.000 -0.000 0.001 10.514 0.001 0.002 14.627 0.001 -0.000 -0.000 0.000 0.001 10.515 0.000 0.001 14.629 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 1.127 -0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.009 0.002 0.003 0.010 0.002 -0.067 0.004 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.147 0.001 0.005 -0.017 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.150 0.003 -0.000 -0.018 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.003 0.147 -0.001 -0.000 -0.017 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.017 -0.000 -0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.018 -0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 -0.017 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.009 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.027 0.017 0.003 0.010 -0.016 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.017 0.067 -0.018 0.007 0.001 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.018 0.029 0.007 -0.019 0.010 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.007 0.007 0.023 -0.023 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 0.001 -0.019 -0.023 0.045 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2764608 Edisp (eV): -5.58937 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02754 448.02754 448.02754 Ewald -3743.49168 -2980.19137 -3591.76541 -0.00000 0.00000 937.48237 Hartree 2572.38145 2886.93260 2715.60277 -0.00005 0.00000 427.98051 E(xc) -1472.94027 -1469.69781 -1472.90737 0.00025 0.00003 3.02947 Local -3348.32057 -4299.96386 -3643.80079 0.00309 -0.00004 -1228.64584 n-local -831.55181 -835.14575 -841.85574 0.00027 0.00016 4.94319 augment 214.10380 206.15976 215.63560 -0.00077 -0.00054 -9.63429 Kinetic 6167.45626 6043.66799 6187.30314 0.00043 0.00004 -139.43273 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.67314 -7.56992 -7.70746 0.00000 0.00000 0.01558 ------------------------------------------------------------------------------------- Total -2.00842 -7.78081 8.53229 0.00000 0.00000 -4.26176 in kB -3.65112 -14.14477 15.51088 0.00000 0.00000 -7.74746 external pressure = -0.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 881.33 direct lattice vectors reciprocal lattice vectors 10.060075108 0.000000000 0.023064104 0.099368095 -0.137785699 0.015153275 5.030037554 3.628823627 0.011532052 0.000000000 0.275571398 0.000000000 -3.680275533 0.000000000 24.133526633 -0.000094965 0.000000000 0.041421650 length of vectors 10.060101547 6.202400479 24.412528254 0.170553625 0.275571398 0.041421759 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.175E-13 0.924E-13 -.500E-13 0.121E-14 -.158E-14 0.127E-13 -.757E-28 0.000E+00 -.202E-27 0.148E-12 0.120E-12 0.284E-12 -.400E-13 -.701E-13 -.298E-13 -.143E-13 0.930E-14 -.440E-13 -.505E-28 0.000E+00 0.000E+00 0.344E-13 -.145E-12 0.103E-11 -.735E-05 -.499E+01 0.453E-06 0.894E-12 0.449E+01 -.150E-11 0.105E-15 0.158E+01 -.472E-19 -.196E-06 -.847E-02 -.198E-05 0.735E-05 0.499E+01 -.453E-06 -.876E-12 -.449E+01 0.149E-11 -.133E-15 -.158E+01 0.418E-19 0.196E-06 0.847E-02 0.198E-05 -.124E+02 -.476E+00 -.276E+02 0.128E+02 0.304E+00 0.278E+02 -.609E+00 -.775E-01 0.331E+00 -.131E-01 -.517E-03 0.430E-01 0.124E+02 -.476E+00 0.276E+02 -.128E+02 0.304E+00 -.278E+02 0.609E+00 -.775E-01 -.331E+00 0.131E-01 -.519E-03 -.430E-01 0.124E+02 0.476E+00 0.276E+02 -.128E+02 -.304E+00 -.278E+02 0.609E+00 0.775E-01 -.331E+00 0.131E-01 0.517E-03 -.430E-01 -.124E+02 0.476E+00 -.276E+02 0.128E+02 -.304E+00 0.278E+02 -.609E+00 0.775E-01 0.331E+00 -.131E-01 0.519E-03 0.430E-01 0.142E+03 -.166E+03 -.636E+02 -.170E+03 0.195E+03 0.723E+02 0.283E+02 -.292E+02 -.866E+01 -.174E-01 0.229E-01 0.739E-01 -.142E+03 -.166E+03 0.636E+02 0.170E+03 0.195E+03 -.723E+02 -.283E+02 -.292E+02 0.866E+01 0.174E-01 0.229E-01 -.739E-01 -.142E+03 0.166E+03 0.636E+02 0.170E+03 -.195E+03 -.723E+02 -.283E+02 0.292E+02 0.866E+01 0.174E-01 -.229E-01 -.739E-01 0.142E+03 0.166E+03 -.636E+02 -.170E+03 -.195E+03 0.723E+02 0.283E+02 0.292E+02 -.866E+01 -.174E-01 -.229E-01 0.739E-01 -.172E+03 0.207E+01 -.168E+03 0.201E+03 -.298E+01 0.198E+03 -.297E+02 0.817E+00 -.304E+02 0.185E-01 0.248E-01 0.793E-01 0.172E+03 0.207E+01 0.168E+03 -.201E+03 -.298E+01 -.198E+03 0.297E+02 0.817E+00 0.304E+02 -.185E-01 0.248E-01 -.793E-01 0.172E+03 -.207E+01 0.168E+03 -.201E+03 0.298E+01 -.198E+03 0.297E+02 -.817E+00 0.304E+02 -.185E-01 -.248E-01 -.793E-01 -.172E+03 -.207E+01 -.168E+03 0.201E+03 0.298E+01 0.198E+03 -.297E+02 -.817E+00 -.304E+02 0.185E-01 -.248E-01 0.793E-01 -.119E+03 -.609E+02 0.208E+03 0.136E+03 0.699E+02 -.247E+03 -.160E+02 -.876E+01 0.388E+02 0.425E-02 0.997E-02 -.606E-02 0.119E+03 -.609E+02 -.208E+03 -.136E+03 0.699E+02 0.247E+03 0.160E+02 -.876E+01 -.388E+02 -.425E-02 0.997E-02 0.606E-02 0.119E+03 0.609E+02 -.208E+03 -.136E+03 -.699E+02 0.247E+03 0.160E+02 0.876E+01 -.388E+02 -.425E-02 -.997E-02 0.606E-02 -.119E+03 0.609E+02 0.208E+03 0.136E+03 -.699E+02 -.247E+03 -.160E+02 0.876E+01 0.388E+02 0.425E-02 -.997E-02 -.606E-02 0.107E+03 0.216E+03 -.148E+02 -.126E+03 -.254E+03 0.136E+02 0.195E+02 0.375E+02 0.110E+01 -.193E-01 -.312E-01 0.422E-01 -.107E+03 0.216E+03 0.148E+02 0.126E+03 -.254E+03 -.136E+02 -.195E+02 0.375E+02 -.110E+01 0.193E-01 -.312E-01 -.422E-01 -.107E+03 -.216E+03 0.148E+02 0.126E+03 0.254E+03 -.136E+02 -.195E+02 -.375E+02 -.110E+01 0.193E-01 0.312E-01 -.422E-01 0.107E+03 -.216E+03 -.148E+02 -.126E+03 0.254E+03 0.136E+02 0.195E+02 -.375E+02 0.110E+01 -.193E-01 0.312E-01 0.422E-01 -.296E+02 -.551E+02 0.274E+02 0.308E+02 0.416E+02 -.611E+02 -.183E+01 0.169E+02 0.357E+02 -.834E-02 0.541E-01 0.450E-01 0.296E+02 -.551E+02 -.274E+02 -.308E+02 0.416E+02 0.611E+02 0.183E+01 0.169E+02 -.357E+02 0.834E-02 0.541E-01 -.450E-01 0.296E+02 0.551E+02 -.274E+02 -.308E+02 -.416E+02 0.611E+02 0.183E+01 -.169E+02 -.357E+02 0.834E-02 -.541E-01 -.450E-01 -.296E+02 0.551E+02 0.274E+02 0.308E+02 -.416E+02 -.611E+02 -.183E+01 -.169E+02 0.357E+02 -.834E-02 -.541E-01 0.450E-01 0.423E+02 0.412E+00 -.253E+02 -.582E+02 0.295E+02 0.129E+02 0.154E+02 -.336E+02 0.139E+02 -.198E-01 -.637E-01 0.568E-01 -.423E+02 0.412E+00 0.253E+02 0.582E+02 0.295E+02 -.129E+02 -.154E+02 -.336E+02 -.139E+02 0.198E-01 -.637E-01 -.568E-01 -.423E+02 -.412E+00 0.253E+02 0.582E+02 -.295E+02 -.129E+02 -.154E+02 0.336E+02 -.139E+02 0.198E-01 0.637E-01 -.568E-01 0.423E+02 -.412E+00 -.253E+02 -.582E+02 -.295E+02 0.129E+02 0.154E+02 0.336E+02 0.139E+02 -.198E-01 0.637E-01 0.568E-01 0.301E+02 0.373E+02 -.364E+02 -.377E+00 -.572E+02 0.347E+02 -.324E+02 0.204E+02 0.134E+01 -.666E-01 0.230E-01 0.267E-01 -.301E+02 0.373E+02 0.364E+02 0.377E+00 -.572E+02 -.347E+02 0.324E+02 0.204E+02 -.134E+01 0.666E-01 0.230E-01 -.267E-01 -.301E+02 -.373E+02 0.364E+02 0.377E+00 0.572E+02 -.347E+02 0.324E+02 -.204E+02 -.134E+01 0.666E-01 -.230E-01 -.267E-01 0.301E+02 -.373E+02 -.364E+02 -.377E+00 0.572E+02 0.347E+02 -.324E+02 -.204E+02 0.134E+01 -.666E-01 -.230E-01 0.267E-01 0.241E+02 -.203E+02 0.410E+02 -.168E+02 0.808E+01 -.762E+02 -.863E+01 0.127E+02 0.359E+02 -.756E-01 -.224E-01 0.178E-01 -.241E+02 -.203E+02 -.410E+02 0.168E+02 0.808E+01 0.762E+02 0.863E+01 0.127E+02 -.359E+02 0.756E-01 -.224E-01 -.178E-01 -.241E+02 0.203E+02 -.410E+02 0.168E+02 -.808E+01 0.762E+02 0.863E+01 -.127E+02 -.359E+02 0.756E-01 0.224E-01 -.178E-01 0.241E+02 0.203E+02 0.410E+02 -.168E+02 -.808E+01 -.762E+02 -.863E+01 -.127E+02 0.359E+02 -.756E-01 0.224E-01 0.178E-01 0.302E+02 0.161E+01 -.152E+02 -.174E+02 0.262E+02 0.148E+02 -.175E+02 -.321E+02 0.785E+00 -.748E-01 -.659E-01 -.392E-01 -.302E+02 0.161E+01 0.152E+02 0.174E+02 0.262E+02 -.148E+02 0.175E+02 -.321E+02 -.785E+00 0.748E-01 -.659E-01 0.392E-01 -.302E+02 -.161E+01 0.152E+02 0.174E+02 -.262E+02 -.148E+02 0.175E+02 0.321E+02 -.785E+00 0.748E-01 0.659E-01 0.392E-01 0.302E+02 -.161E+01 -.152E+02 -.174E+02 -.262E+02 0.148E+02 -.175E+02 0.321E+02 0.785E+00 -.748E-01 0.659E-01 -.392E-01 0.303E+02 -.353E+01 0.778E+01 -.220E+02 0.394E+01 0.261E+02 -.919E+01 -.162E+01 -.352E+02 -.997E-02 -.308E-01 0.153E-01 -.303E+02 -.353E+01 -.778E+01 0.220E+02 0.394E+01 -.261E+02 0.919E+01 -.162E+01 0.352E+02 0.997E-02 -.308E-01 -.153E-01 -.303E+02 0.353E+01 -.778E+01 0.220E+02 -.394E+01 -.261E+02 0.919E+01 0.162E+01 0.352E+02 0.997E-02 0.308E-01 -.153E-01 0.303E+02 0.353E+01 0.778E+01 -.220E+02 -.394E+01 0.261E+02 -.919E+01 0.162E+01 -.352E+02 -.997E-02 0.308E-01 0.153E-01 -.330E+02 -.100E+02 -.561E+02 0.380E+02 0.832E+01 0.631E+02 -.424E+01 0.700E+00 -.694E+01 -.602E-02 0.573E-02 -.399E-02 0.330E+02 -.100E+02 0.561E+02 -.380E+02 0.832E+01 -.631E+02 0.424E+01 0.700E+00 0.694E+01 0.602E-02 0.573E-02 0.399E-02 0.330E+02 0.100E+02 0.561E+02 -.380E+02 -.832E+01 -.631E+02 0.424E+01 -.700E+00 0.694E+01 0.602E-02 -.573E-02 0.399E-02 -.330E+02 0.100E+02 -.561E+02 0.380E+02 -.832E+01 0.631E+02 -.424E+01 -.700E+00 -.694E+01 -.602E-02 -.573E-02 -.399E-02 0.133E+02 -.529E+02 -.147E+02 -.163E+02 0.568E+02 0.153E+02 0.312E+01 -.524E+01 -.193E+01 0.957E-02 -.104E-01 -.246E-02 -.133E+02 -.529E+02 0.147E+02 0.163E+02 0.568E+02 -.153E+02 -.312E+01 -.524E+01 0.193E+01 -.957E-02 -.104E-01 0.246E-02 -.133E+02 0.529E+02 0.147E+02 0.163E+02 -.568E+02 -.153E+02 -.312E+01 0.524E+01 0.193E+01 -.957E-02 0.104E-01 0.246E-02 0.133E+02 0.529E+02 -.147E+02 -.163E+02 -.568E+02 0.153E+02 0.312E+01 0.524E+01 -.193E+01 0.957E-02 0.104E-01 -.246E-02 0.170E+02 0.487E+02 -.167E+01 -.196E+02 -.525E+02 0.129E+01 0.243E+01 0.562E+01 -.295E+00 0.542E-02 0.159E-01 0.336E-02 -.170E+02 0.487E+02 0.167E+01 0.196E+02 -.525E+02 -.129E+01 -.243E+01 0.562E+01 0.295E+00 -.542E-02 0.159E-01 -.336E-02 -.170E+02 -.487E+02 0.167E+01 0.196E+02 0.525E+02 -.129E+01 -.243E+01 -.562E+01 0.295E+00 -.542E-02 -.159E-01 -.336E-02 0.170E+02 -.487E+02 -.167E+01 -.196E+02 0.525E+02 0.129E+01 0.243E+01 -.562E+01 -.295E+00 0.542E-02 -.159E-01 0.336E-02 -.392E+02 0.248E+02 -.406E+02 0.460E+02 -.260E+02 0.453E+02 -.618E+01 0.203E+01 -.462E+01 -.128E-01 -.117E-02 0.268E-02 0.392E+02 0.248E+02 0.406E+02 -.460E+02 -.260E+02 -.453E+02 0.618E+01 0.203E+01 0.462E+01 0.128E-01 -.117E-02 -.268E-02 0.392E+02 -.248E+02 0.406E+02 -.460E+02 0.260E+02 -.453E+02 0.618E+01 -.203E+01 0.462E+01 0.128E-01 0.117E-02 -.268E-02 -.392E+02 -.248E+02 -.406E+02 0.460E+02 0.260E+02 0.453E+02 -.618E+01 -.203E+01 -.462E+01 -.128E-01 0.117E-02 0.268E-02 0.284E+02 -.346E+02 -.432E+02 -.305E+02 0.400E+02 0.492E+02 0.249E+01 -.540E+01 -.555E+01 -.151E-02 -.890E-02 -.700E-02 -.284E+02 -.346E+02 0.432E+02 0.305E+02 0.400E+02 -.492E+02 -.249E+01 -.540E+01 0.555E+01 0.151E-02 -.890E-02 0.700E-02 -.284E+02 0.346E+02 0.432E+02 0.305E+02 -.400E+02 -.492E+02 -.249E+01 0.540E+01 0.555E+01 0.151E-02 0.890E-02 0.700E-02 0.284E+02 0.346E+02 -.432E+02 -.305E+02 -.400E+02 0.492E+02 0.249E+01 0.540E+01 -.555E+01 -.151E-02 0.890E-02 -.700E-02 0.593E+02 0.121E+02 0.230E+02 -.641E+02 -.133E+02 -.270E+02 0.592E+01 0.931E+00 0.421E+01 0.671E-02 0.211E-02 0.129E-01 -.593E+02 0.121E+02 -.230E+02 0.641E+02 -.133E+02 0.270E+02 -.592E+01 0.931E+00 -.421E+01 -.671E-02 0.211E-02 -.129E-01 -.593E+02 -.121E+02 -.230E+02 0.641E+02 0.133E+02 0.270E+02 -.592E+01 -.931E+00 -.421E+01 -.671E-02 -.211E-02 -.129E-01 0.593E+02 -.121E+02 0.230E+02 -.641E+02 0.133E+02 -.270E+02 0.592E+01 -.931E+00 0.421E+01 0.671E-02 -.211E-02 0.129E-01 0.426E+02 0.205E+02 -.392E+02 -.479E+02 -.233E+02 0.443E+02 0.522E+01 0.245E+01 -.522E+01 0.627E-02 -.737E-03 -.203E-01 -.426E+02 0.205E+02 0.392E+02 0.479E+02 -.233E+02 -.443E+02 -.522E+01 0.245E+01 0.522E+01 -.626E-02 -.737E-03 0.203E-01 -.426E+02 -.205E+02 0.392E+02 0.479E+02 0.233E+02 -.443E+02 -.522E+01 -.245E+01 0.522E+01 -.627E-02 0.737E-03 0.203E-01 0.426E+02 -.205E+02 -.392E+02 -.479E+02 0.233E+02 0.443E+02 0.522E+01 -.245E+01 -.522E+01 0.626E-02 0.737E-03 -.203E-01 -.145E+02 -.542E+02 -.241E+02 0.179E+02 0.615E+02 0.280E+02 -.273E+01 -.660E+01 -.383E+01 -.118E-01 -.124E-01 -.135E-01 0.145E+02 -.542E+02 0.241E+02 -.179E+02 0.615E+02 -.280E+02 0.273E+01 -.660E+01 0.383E+01 0.118E-01 -.124E-01 0.135E-01 0.145E+02 0.542E+02 0.241E+02 -.179E+02 -.615E+02 -.280E+02 0.273E+01 0.660E+01 0.383E+01 0.118E-01 0.124E-01 0.135E-01 -.145E+02 0.542E+02 -.241E+02 0.179E+02 -.615E+02 0.280E+02 -.273E+01 0.660E+01 -.383E+01 -.118E-01 0.124E-01 -.135E-01 -.906E+00 0.550E+02 -.205E+02 0.309E+01 -.600E+02 0.233E+02 -.121E+01 0.620E+01 -.286E+01 -.112E-01 0.161E-01 -.176E-01 0.906E+00 0.550E+02 0.205E+02 -.309E+01 -.600E+02 -.233E+02 0.121E+01 0.620E+01 0.286E+01 0.112E-01 0.161E-01 0.176E-01 0.906E+00 -.550E+02 0.205E+02 -.309E+01 0.600E+02 -.233E+02 0.121E+01 -.620E+01 0.286E+01 0.112E-01 -.161E-01 0.176E-01 -.906E+00 -.550E+02 -.205E+02 0.309E+01 0.600E+02 0.233E+02 -.121E+01 -.620E+01 -.286E+01 -.112E-01 -.161E-01 -.176E-01 0.527E+02 0.172E+02 0.122E+02 -.551E+02 -.171E+02 -.132E+02 0.499E+01 0.163E+01 0.143E+01 0.658E-02 -.835E-03 -.372E-02 -.527E+02 0.172E+02 -.122E+02 0.551E+02 -.171E+02 0.132E+02 -.499E+01 0.163E+01 -.143E+01 -.658E-02 -.835E-03 0.372E-02 -.527E+02 -.172E+02 -.122E+02 0.551E+02 0.171E+02 0.132E+02 -.499E+01 -.163E+01 -.143E+01 -.658E-02 0.835E-03 0.372E-02 0.527E+02 -.172E+02 0.122E+02 -.551E+02 0.171E+02 -.132E+02 0.499E+01 -.163E+01 0.143E+01 0.658E-02 0.835E-03 -.372E-02 0.170E+02 0.416E+02 0.389E+02 -.183E+02 -.476E+02 -.423E+02 0.157E+01 0.616E+01 0.397E+01 0.673E-02 0.142E-01 0.169E-01 -.170E+02 0.416E+02 -.389E+02 0.183E+02 -.476E+02 0.423E+02 -.157E+01 0.616E+01 -.397E+01 -.673E-02 0.142E-01 -.169E-01 -.170E+02 -.416E+02 -.389E+02 0.183E+02 0.476E+02 0.423E+02 -.157E+01 -.616E+01 -.397E+01 -.673E-02 -.142E-01 -.169E-01 0.170E+02 -.416E+02 0.389E+02 -.183E+02 0.476E+02 -.423E+02 0.157E+01 -.616E+01 0.397E+01 0.673E-02 -.142E-01 0.169E-01 0.172E+02 -.414E+02 0.457E+02 -.186E+02 0.488E+02 -.514E+02 0.148E+01 -.641E+01 0.538E+01 0.178E-02 -.149E-01 0.147E-01 -.172E+02 -.414E+02 -.457E+02 0.186E+02 0.488E+02 0.514E+02 -.148E+01 -.641E+01 -.538E+01 -.178E-02 -.149E-01 -.147E-01 -.172E+02 0.414E+02 -.457E+02 0.186E+02 -.488E+02 0.514E+02 -.148E+01 0.641E+01 -.538E+01 -.178E-02 0.149E-01 -.147E-01 0.172E+02 0.414E+02 0.457E+02 -.186E+02 -.488E+02 -.514E+02 0.148E+01 0.641E+01 0.538E+01 0.178E-02 0.149E-01 0.147E-01 ----------------------------------------------------------------------------------------------- 0.164E-10 0.105E-10 -.112E-09 0.355E-13 0.213E-13 -.178E-12 0.184E-13 -.178E-13 -.115E-13 -.837E-12 -.378E-12 0.494E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 -1.84014 0.00000 12.06676 -0.000000 0.000000 0.000000 4.10997 3.18744 6.04491 -0.000000 1.059447 0.000000 7.29987 0.44138 18.12321 -0.000000 -1.059447 0.000000 8.29027 3.24195 2.98797 -0.238263 -0.249066 0.618776 9.98974 3.24195 9.12492 0.238263 -0.249066 -0.618776 3.11956 0.38688 21.18015 0.238263 0.249066 -0.618776 1.42010 0.38688 15.04320 -0.238263 0.249066 0.618776 2.26220 0.68306 3.29012 -0.158498 0.211555 0.179032 5.95774 0.68306 8.79971 0.158498 0.211555 -0.179032 9.14764 2.94576 20.87800 0.158498 -0.211555 -0.179032 5.45210 2.94576 15.36842 -0.158498 -0.211555 0.179032 9.33779 3.20191 4.04549 0.134716 -0.065049 0.025932 8.94222 3.20191 8.06741 -0.134716 -0.065049 -0.025932 2.07205 0.42691 20.12264 -0.134716 0.065049 -0.025932 2.46762 0.42691 16.10072 0.134716 0.065049 0.025932 8.90896 3.54752 1.66569 0.581479 0.177770 -0.550306 9.37105 3.54752 10.44720 -0.581479 0.177770 0.550306 2.50088 0.08130 22.50243 -0.581479 -0.177770 0.550306 2.03878 0.08130 13.72092 0.581479 -0.177770 -0.550306 7.60146 1.91382 2.89362 -0.040334 0.095006 -0.077897 10.67855 1.91382 9.21927 0.040334 0.095006 0.077897 3.80838 1.71501 21.27450 0.040334 -0.095006 0.077897 0.73128 1.71501 14.94885 -0.040334 -0.095006 -0.077897 10.78270 1.46771 1.06681 -0.686925 3.447340 2.001353 7.49731 1.46771 11.04608 0.686925 3.447340 -2.001353 0.62713 2.16111 23.10132 0.686925 -3.447340 -2.001353 3.91253 2.16111 13.12204 -0.686925 -3.447340 2.001353 5.13307 2.48886 1.59533 -0.450790 -3.722275 1.555812 3.08687 2.48886 10.49449 0.450790 -3.722275 -1.555812 6.27677 1.13997 22.57279 0.450790 3.722275 -1.555812 8.32297 1.13997 13.67363 -0.450790 3.722275 1.555812 8.19662 0.32017 0.53626 -2.751149 0.529564 -0.345883 0.02331 0.32017 11.55357 2.751149 0.529564 0.345883 -1.81682 -0.32017 23.62033 2.751149 -0.529564 0.345883 6.35649 -0.32017 12.60302 -2.751149 -0.529564 -0.345883 7.92396 1.02119 6.72086 -1.332879 0.382344 0.674576 10.35606 1.02119 5.39203 1.332879 0.382344 -0.674576 3.48588 2.60763 17.44726 1.332879 -0.382344 -0.674576 1.05378 2.60763 18.77610 -1.332879 -0.382344 0.674576 2.94806 1.89263 6.78876 -4.777218 -4.279012 0.393954 5.27187 1.89263 5.30107 4.777218 -4.279012 -0.393954 8.46177 1.73619 17.37936 4.777218 4.279012 -0.393954 6.13796 1.73619 18.86705 -4.777218 4.279012 0.393954 13.04797 3.22071 4.45078 -0.925882 -1.244427 -1.337612 5.23204 3.22071 7.66212 0.925882 -1.244427 1.337612 -1.63814 0.40811 19.71735 0.925882 1.244427 1.337612 6.17780 0.40811 16.50601 -0.925882 1.244427 -1.337612 1.22591 1.38279 1.87900 0.743046 -1.022205 0.067259 6.99403 1.38279 10.21083 -0.743046 -1.022205 -0.067259 0.12386 2.24603 22.26606 -0.743046 1.022205 -0.067259 4.41581 2.24603 13.95729 0.743046 1.022205 0.067259 10.26972 2.31669 1.38990 0.154879 -1.386893 -1.412435 8.01029 2.31669 10.72299 -0.154879 -1.386893 1.412435 1.14012 1.31214 22.77822 -0.154879 1.386893 1.412435 3.39954 1.31214 13.44513 0.154879 1.386893 -1.412435 4.72341 1.51975 1.64638 -0.134661 1.942422 -0.691640 3.49653 1.51975 10.44345 0.134661 1.942422 0.691640 6.68643 2.10908 22.52175 0.134661 -1.942422 0.691640 7.91331 2.10908 13.72467 -0.134661 -1.942422 -0.691640 5.90091 2.23742 2.15771 0.606112 0.868214 0.052503 2.31903 2.23742 9.93211 -0.606112 0.868214 -0.052503 5.50893 1.39141 22.01041 -0.606112 -0.868214 -0.052503 9.09081 1.39141 14.23601 0.606112 -0.868214 0.052503 7.88464 0.97561 1.19594 0.398061 0.077012 0.414904 0.33530 0.97561 10.89389 -0.398061 0.077012 -0.414904 3.52520 2.65322 22.97218 -0.398061 -0.077012 -0.414904 11.07454 2.65322 13.27424 0.398061 -0.077012 0.414904 7.37415 0.20825 -0.04081 1.130353 -0.193966 0.228613 0.84579 0.20825 12.13064 -1.130353 -0.193966 -0.228613 7.71596 3.42058 0.07541 -1.130353 0.193966 -0.228613 10.56405 3.42058 12.03749 1.130353 0.193966 0.228613 7.25954 0.71335 7.39361 -0.044835 -0.327799 -0.161218 0.96039 0.71335 4.69621 0.044835 -0.327799 0.161218 4.15029 2.91548 16.77451 0.044835 0.327799 0.161218 10.44944 2.91548 19.47191 -0.044835 0.327799 -0.161218 8.24961 1.81650 7.19329 0.682221 0.651559 0.023912 10.03040 1.81650 4.91960 -0.682221 0.651559 -0.023912 3.16022 1.81232 16.97483 -0.682221 -0.651559 -0.023912 1.37944 1.81232 19.24852 0.682221 -0.651559 0.023912 3.12999 0.97828 7.20887 0.987036 1.264266 -0.015194 5.08994 0.97828 4.88095 -0.987036 1.264266 0.015194 8.27984 2.65054 16.95925 -0.987036 -1.264266 0.015194 6.31989 2.65054 19.28717 0.987036 -1.264266 -0.015194 1.94827 1.56617 6.49108 2.595376 1.772524 0.363482 6.27166 1.56617 5.59875 -2.595376 1.772524 -0.363482 -0.59851 2.06266 17.65398 -2.595376 -1.772524 -0.363482 5.13817 2.06266 18.56937 2.595376 -1.772524 0.363482 2.77610 2.40438 3.88512 0.308905 0.212500 0.626572 5.44384 2.40438 8.20471 -0.308905 0.212500 -0.626572 -1.42634 1.22445 20.25994 -0.308905 -0.212500 -0.626572 5.96600 1.22445 15.96342 0.308905 -0.212500 0.626572 7.84804 0.31486 3.81655 0.119038 0.971183 -0.225165 0.37190 0.31486 8.27327 -0.119038 0.971183 0.225165 3.56180 3.31397 20.35157 -0.119038 -0.971183 0.225165 11.03794 3.31397 15.89485 0.119038 -0.971183 -0.225165 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.6804553927 eV energy without entropy= -505.6804553927 energy(sigma->0) = -505.68045539 d Force = 0.1515232E+02[ 0.779E+01, 0.225E+02] d Energy = 0.1704443E+02-0.189E+01 d Force =-0.1883254E+03[-0.249E+03,-0.128E+03] d Ewald =-0.1061744E+03-0.822E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.6495302E+00 (-0.1493301E+02) number of electron 319.9999964 magnetization augmentation part 24.5966159 magnetization free energy = -0.500741075898E+03 energy without entropy= -0.500741075898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3060192E+00 (-0.4237395E+00) number of electron 319.9999964 magnetization augmentation part 24.7434334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 1.0852 free energy = -0.501047095074E+03 energy without entropy= -0.501047095074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6530373E-01 (-0.9833407E-02) number of electron 319.9999964 magnetization augmentation part 24.7625438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 1.1431 1.7496 free energy = -0.500981791344E+03 energy without entropy= -0.500981791344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1642629E-01 (-0.5482664E-02) number of electron 319.9999964 magnetization augmentation part 24.7463826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.2330 1.0067 1.0067 free energy = -0.500965365054E+03 energy without entropy= -0.500965365054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3387112E-03 (-0.9398482E-03) number of electron 319.9999964 magnetization augmentation part 24.7463826 magnetization free energy = -0.500965703765E+03 energy without entropy= -0.500965703765E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6500 2 -38.6500 3 -39.0112 4 -39.0112 5 -95.3641 6 -95.3641 7 -95.3641 8 -95.3641 9 -75.0050 10 -75.0050 11 -75.0050 12 -75.0050 13 -74.9605 14 -74.9605 15 -74.9605 16 -74.9605 17 -75.0413 18 -75.0412 19 -75.0413 20 -75.0412 21 -74.9733 22 -74.9733 23 -74.9733 24 -74.9733 25 -75.7257 26 -75.7257 27 -75.7257 28 -75.7257 29 -75.4841 30 -75.4841 31 -75.4841 32 -75.4841 33 -75.8046 34 -75.8046 35 -75.8046 36 -75.8046 37 -76.1881 38 -76.1880 39 -76.1881 40 -76.1880 41 -75.9704 42 -75.9705 43 -75.9704 44 -75.9705 45 -75.8863 46 -75.8863 47 -75.8863 48 -75.8863 49 -39.8189 50 -39.8190 51 -39.8189 52 -39.8190 53 -39.2724 54 -39.2724 55 -39.2724 56 -39.2724 57 -38.8574 58 -38.8574 59 -38.8574 60 -38.8574 61 -39.5019 62 -39.5021 63 -39.5019 64 -39.5021 65 -39.9858 66 -39.9857 67 -39.9858 68 -39.9857 69 -39.5178 70 -39.5178 71 -39.5178 72 -39.5178 73 -40.2308 74 -40.2308 75 -40.2308 76 -40.2308 77 -39.9530 78 -39.9530 79 -39.9530 80 -39.9530 81 -39.5201 82 -39.5201 83 -39.5201 84 -39.5201 85 -39.2745 86 -39.2744 87 -39.2745 88 -39.2744 89 -39.6321 90 -39.6321 91 -39.6321 92 -39.6321 93 -39.9372 94 -39.9372 95 -39.9372 96 -39.9372 E-fermi : -1.0893 XC(G=0): -8.2089 alpha+bet : -6.6750 Fermi energy: -1.0893344878 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8404 2.00000 2 -23.8391 2.00000 3 -23.8379 2.00000 4 -23.8366 2.00000 5 -21.4698 2.00000 6 -21.4695 2.00000 7 -21.2728 2.00000 8 -21.2722 2.00000 9 -21.0342 2.00000 10 -21.0337 2.00000 11 -20.9200 2.00000 12 -20.9184 2.00000 13 -20.8925 2.00000 14 -20.8902 2.00000 15 -20.7838 2.00000 16 -20.7834 2.00000 17 -20.7501 2.00000 18 -20.7489 2.00000 19 -20.6713 2.00000 20 -20.6712 2.00000 21 -20.6615 2.00000 22 -20.6606 2.00000 23 -20.6205 2.00000 24 -20.6202 2.00000 25 -20.4355 2.00000 26 -20.4354 2.00000 27 -20.3885 2.00000 28 -20.3884 2.00000 29 -19.5819 2.00000 30 -19.5816 2.00000 31 -19.5782 2.00000 32 -19.5781 2.00000 33 -19.5661 2.00000 34 -19.5647 2.00000 35 -19.5639 2.00000 36 -19.5632 2.00000 37 -19.5376 2.00000 38 -19.5371 2.00000 39 -19.5324 2.00000 40 -19.5317 2.00000 41 -9.5749 2.00000 42 -9.5297 2.00000 43 -9.5263 2.00000 44 -9.4771 2.00000 45 -9.0184 2.00000 46 -9.0161 2.00000 47 -8.8511 2.00000 48 -8.8500 2.00000 49 -8.7251 2.00000 50 -8.7207 2.00000 51 -8.7137 2.00000 52 -8.6952 2.00000 53 -8.5539 2.00000 54 -8.5414 2.00000 55 -8.4950 2.00000 56 -8.4898 2.00000 57 -8.1998 2.00000 58 -8.1897 2.00000 59 -8.0701 2.00000 60 -8.0587 2.00000 61 -7.7899 2.00000 62 -7.7834 2.00000 63 -7.7364 2.00000 64 -7.7200 2.00000 65 -7.6237 2.00000 66 -7.5959 2.00000 67 -7.5581 2.00000 68 -7.5420 2.00000 69 -7.3098 2.00000 70 -7.2734 2.00000 71 -7.1128 2.00000 72 -7.0402 2.00000 73 -7.0393 2.00000 74 -6.9808 2.00000 75 -6.9097 2.00000 76 -6.9019 2.00000 77 -6.8227 2.00000 78 -6.7524 2.00000 79 -6.6950 2.00000 80 -6.6277 2.00000 81 -6.4055 2.00000 82 -6.3753 2.00000 83 -6.3623 2.00000 84 -6.2987 2.00000 85 -6.1909 2.00000 86 -6.1628 2.00000 87 -6.0731 2.00000 88 -6.0481 2.00000 89 -5.9396 2.00000 90 -5.8498 2.00000 91 -5.7886 2.00000 92 -5.7745 2.00000 93 -5.7409 2.00000 94 -5.6745 2.00000 95 -5.2951 2.00000 96 -5.2871 2.00000 97 -5.2668 2.00000 98 -5.2445 2.00000 99 -5.2078 2.00000 100 -5.1739 2.00000 101 -5.1510 2.00000 102 -5.1102 2.00000 103 -5.0926 2.00000 104 -5.0412 2.00000 105 -3.8582 2.00000 106 -3.8524 2.00000 107 -3.7045 2.00000 108 -3.6838 2.00000 109 -3.6428 2.00000 110 -3.6350 2.00000 111 -3.6343 2.00000 112 -3.6334 2.00000 113 -3.5979 2.00000 114 -3.5244 2.00000 115 -3.4876 2.00000 116 -3.4665 2.00000 117 -3.4337 2.00000 118 -3.3601 2.00000 119 -3.3462 2.00000 120 -3.2590 2.00000 121 -3.2532 2.00000 122 -3.2434 2.00000 123 -3.2406 2.00000 124 -3.2337 2.00000 125 -3.1982 2.00000 126 -3.1981 2.00000 127 -3.1892 2.00000 128 -3.1779 2.00000 129 -3.1533 2.00000 130 -3.1457 2.00000 131 -2.8863 2.00000 132 -2.8837 2.00000 133 -2.7723 2.00000 134 -2.7624 2.00000 135 -2.7132 2.00000 136 -2.7119 2.00000 137 -2.6248 2.00000 138 -2.5899 2.00000 139 -2.5691 2.00000 140 -2.5368 2.00000 141 -2.5268 2.00000 142 -2.5183 2.00000 143 -2.4360 2.00000 144 -2.4313 2.00000 145 -2.2624 2.00000 146 -2.2451 2.00000 147 -1.9999 2.00000 148 -1.9917 2.00000 149 -1.4646 2.00000 150 -1.4536 2.00000 151 -1.4456 2.00000 152 -1.4388 2.00000 153 -1.4052 2.00000 154 -1.3988 2.00000 155 -1.3972 2.00000 156 -1.3911 2.00000 157 -1.3862 2.00000 158 -1.3669 2.00000 159 -1.3613 2.00000 160 -1.3275 2.00000 161 3.6852 0.00000 162 4.0550 0.00000 163 4.1682 0.00000 164 4.9528 0.00000 165 5.3185 0.00000 166 6.0003 0.00000 167 6.5498 0.00000 168 6.8725 0.00000 169 6.9697 0.00000 170 6.9870 0.00000 171 7.0915 0.00000 172 7.1360 0.00000 173 7.3201 0.00000 174 7.3276 0.00000 175 7.3678 0.00000 176 7.3746 0.00000 177 7.5349 0.00000 178 7.5575 0.00000 179 7.5885 0.00000 180 7.6359 0.00000 181 7.7673 0.00000 182 7.8637 0.00000 183 7.9412 0.00000 184 8.0112 0.00000 185 8.1022 0.00000 186 8.1374 0.00000 187 8.2036 0.00000 188 8.2201 0.00000 189 8.2377 0.00000 190 8.3950 0.00000 191 8.4347 0.00000 192 8.4470 0.00000 193 8.5647 0.00000 194 8.6648 0.00000 195 8.7430 0.00000 196 8.7562 0.00000 197 8.8076 0.00000 198 8.8120 0.00000 199 8.9143 0.00000 200 9.1524 0.00000 201 9.1600 0.00000 202 9.1862 0.00000 203 9.2830 0.00000 204 9.2883 0.00000 205 9.3612 0.00000 206 9.4749 0.00000 207 9.4800 0.00000 208 9.5977 0.00000 209 9.6311 0.00000 210 9.7170 0.00000 211 9.7340 0.00000 212 9.8173 0.00000 213 9.8614 0.00000 214 9.9563 0.00000 215 9.9785 0.00000 216 10.1354 0.00000 217 10.1688 0.00000 218 10.2565 0.00000 219 10.2657 0.00000 220 10.3410 0.00000 221 10.3920 0.00000 222 10.4309 0.00000 223 10.4473 0.00000 224 10.6809 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8348 2.00000 2 -23.8337 2.00000 3 -23.8330 2.00000 4 -23.8314 2.00000 5 -21.4504 2.00000 6 -21.4503 2.00000 7 -21.2882 2.00000 8 -21.2879 2.00000 9 -21.0128 2.00000 10 -21.0037 2.00000 11 -20.9485 2.00000 12 -20.9437 2.00000 13 -20.9049 2.00000 14 -20.8973 2.00000 15 -20.8244 2.00000 16 -20.8080 2.00000 17 -20.7733 2.00000 18 -20.7335 2.00000 19 -20.6903 2.00000 20 -20.6758 2.00000 21 -20.6726 2.00000 22 -20.6602 2.00000 23 -20.6140 2.00000 24 -20.6138 2.00000 25 -20.4588 2.00000 26 -20.4379 2.00000 27 -20.4219 2.00000 28 -20.4048 2.00000 29 -19.5882 2.00000 30 -19.5812 2.00000 31 -19.5787 2.00000 32 -19.5775 2.00000 33 -19.5572 2.00000 34 -19.5546 2.00000 35 -19.5358 2.00000 36 -19.5289 2.00000 37 -19.5255 2.00000 38 -19.5220 2.00000 39 -19.4969 2.00000 40 -19.4890 2.00000 41 -9.7989 2.00000 42 -9.7530 2.00000 43 -9.6918 2.00000 44 -9.6380 2.00000 45 -8.9490 2.00000 46 -8.9347 2.00000 47 -8.7643 2.00000 48 -8.7436 2.00000 49 -8.7129 2.00000 50 -8.6701 2.00000 51 -8.6133 2.00000 52 -8.5637 2.00000 53 -8.5257 2.00000 54 -8.4870 2.00000 55 -8.3861 2.00000 56 -8.3269 2.00000 57 -8.1184 2.00000 58 -8.0804 2.00000 59 -8.0273 2.00000 60 -7.9853 2.00000 61 -7.8367 2.00000 62 -7.8103 2.00000 63 -7.8030 2.00000 64 -7.7484 2.00000 65 -7.6915 2.00000 66 -7.6069 2.00000 67 -7.5884 2.00000 68 -7.5419 2.00000 69 -7.3200 2.00000 70 -7.3138 2.00000 71 -7.1423 2.00000 72 -7.0812 2.00000 73 -6.9152 2.00000 74 -6.8901 2.00000 75 -6.8038 2.00000 76 -6.7801 2.00000 77 -6.7429 2.00000 78 -6.7100 2.00000 79 -6.6359 2.00000 80 -6.5916 2.00000 81 -6.5779 2.00000 82 -6.5276 2.00000 83 -6.4914 2.00000 84 -6.4214 2.00000 85 -6.2004 2.00000 86 -6.1788 2.00000 87 -5.9950 2.00000 88 -5.8715 2.00000 89 -5.8542 2.00000 90 -5.8250 2.00000 91 -5.7867 2.00000 92 -5.7496 2.00000 93 -5.7280 2.00000 94 -5.6880 2.00000 95 -5.3576 2.00000 96 -5.3289 2.00000 97 -5.3067 2.00000 98 -5.2924 2.00000 99 -5.2315 2.00000 100 -5.2243 2.00000 101 -5.1436 2.00000 102 -5.1315 2.00000 103 -5.0791 2.00000 104 -5.0154 2.00000 105 -3.8821 2.00000 106 -3.8497 2.00000 107 -3.7983 2.00000 108 -3.7774 2.00000 109 -3.7409 2.00000 110 -3.7301 2.00000 111 -3.6482 2.00000 112 -3.6229 2.00000 113 -3.6017 2.00000 114 -3.5474 2.00000 115 -3.5351 2.00000 116 -3.5231 2.00000 117 -3.4366 2.00000 118 -3.4255 2.00000 119 -3.3879 2.00000 120 -3.3522 2.00000 121 -3.2961 2.00000 122 -3.2597 2.00000 123 -3.2459 2.00000 124 -3.2306 2.00000 125 -3.2080 2.00000 126 -3.1914 2.00000 127 -3.1448 2.00000 128 -3.1349 2.00000 129 -3.1097 2.00000 130 -3.0861 2.00000 131 -2.9177 2.00000 132 -2.9099 2.00000 133 -2.7974 2.00000 134 -2.7579 2.00000 135 -2.7401 2.00000 136 -2.7097 2.00000 137 -2.6608 2.00000 138 -2.6121 2.00000 139 -2.5742 2.00000 140 -2.5631 2.00000 141 -2.5161 2.00000 142 -2.4807 2.00000 143 -2.4739 2.00000 144 -2.4450 2.00000 145 -2.2802 2.00000 146 -2.2530 2.00000 147 -2.0593 2.00000 148 -1.9270 2.00000 149 -1.4842 2.00000 150 -1.4764 2.00000 151 -1.4571 2.00000 152 -1.4485 2.00000 153 -1.4196 2.00000 154 -1.4121 2.00000 155 -1.4065 2.00000 156 -1.3915 2.00000 157 -1.3770 2.00000 158 -1.3575 2.00000 159 -1.3310 2.00000 160 -1.3252 2.00000 161 4.4518 0.00000 162 4.6864 0.00000 163 4.8898 0.00000 164 5.4308 0.00000 165 5.7665 0.00000 166 6.0230 0.00000 167 6.0731 0.00000 168 6.1770 0.00000 169 6.5618 0.00000 170 6.6750 0.00000 171 6.8030 0.00000 172 6.8839 0.00000 173 7.2125 0.00000 174 7.2756 0.00000 175 7.3882 0.00000 176 7.5698 0.00000 177 7.5945 0.00000 178 7.6409 0.00000 179 7.7047 0.00000 180 7.7605 0.00000 181 7.8004 0.00000 182 7.8388 0.00000 183 7.9025 0.00000 184 7.9081 0.00000 185 7.9951 0.00000 186 8.0306 0.00000 187 8.0855 0.00000 188 8.1120 0.00000 189 8.1804 0.00000 190 8.1834 0.00000 191 8.2972 0.00000 192 8.3584 0.00000 193 8.4915 0.00000 194 8.5675 0.00000 195 8.6486 0.00000 196 8.6927 0.00000 197 8.7296 0.00000 198 8.7814 0.00000 199 8.8684 0.00000 200 8.9980 0.00000 201 9.0434 0.00000 202 9.1630 0.00000 203 9.2464 0.00000 204 9.2604 0.00000 205 9.3480 0.00000 206 9.4337 0.00000 207 9.5287 0.00000 208 9.5976 0.00000 209 9.6271 0.00000 210 9.6683 0.00000 211 9.7922 0.00000 212 9.8919 0.00000 213 9.9558 0.00000 214 10.0260 0.00000 215 10.0766 0.00000 216 10.1463 0.00000 217 10.2443 0.00000 218 10.2796 0.00000 219 10.3067 0.00000 220 10.3262 0.00000 221 10.4248 0.00000 222 10.4818 0.00000 223 10.5735 0.00000 224 10.5865 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -23.8326 2.00000 2 -23.8318 2.00000 3 -23.8311 2.00000 4 -23.8303 2.00000 5 -21.4429 2.00000 6 -21.4428 2.00000 7 -21.2935 2.00000 8 -21.2934 2.00000 9 -21.0014 2.00000 10 -20.9978 2.00000 11 -20.9558 2.00000 12 -20.9463 2.00000 13 -20.9118 2.00000 14 -20.9046 2.00000 15 -20.8231 2.00000 16 -20.8200 2.00000 17 -20.7701 2.00000 18 -20.7670 2.00000 19 -20.6862 2.00000 20 -20.6802 2.00000 21 -20.6707 2.00000 22 -20.6663 2.00000 23 -20.6101 2.00000 24 -20.6094 2.00000 25 -20.4508 2.00000 26 -20.4503 2.00000 27 -20.4211 2.00000 28 -20.4210 2.00000 29 -19.5882 2.00000 30 -19.5869 2.00000 31 -19.5779 2.00000 32 -19.5768 2.00000 33 -19.5436 2.00000 34 -19.5422 2.00000 35 -19.5389 2.00000 36 -19.5376 2.00000 37 -19.5004 2.00000 38 -19.4997 2.00000 39 -19.4926 2.00000 40 -19.4919 2.00000 41 -9.8008 2.00000 42 -9.7982 2.00000 43 -9.7467 2.00000 44 -9.7441 2.00000 45 -8.9213 2.00000 46 -8.9058 2.00000 47 -8.7599 2.00000 48 -8.7202 2.00000 49 -8.7057 2.00000 50 -8.6580 2.00000 51 -8.6390 2.00000 52 -8.5507 2.00000 53 -8.4795 2.00000 54 -8.4323 2.00000 55 -8.3648 2.00000 56 -8.2718 2.00000 57 -8.1129 2.00000 58 -8.1119 2.00000 59 -7.9867 2.00000 60 -7.9822 2.00000 61 -7.8233 2.00000 62 -7.8151 2.00000 63 -7.7826 2.00000 64 -7.7806 2.00000 65 -7.6324 2.00000 66 -7.6101 2.00000 67 -7.5292 2.00000 68 -7.4977 2.00000 69 -7.3362 2.00000 70 -7.3282 2.00000 71 -7.1386 2.00000 72 -7.1339 2.00000 73 -6.9371 2.00000 74 -6.8980 2.00000 75 -6.8528 2.00000 76 -6.8158 2.00000 77 -6.7195 2.00000 78 -6.6719 2.00000 79 -6.6510 2.00000 80 -6.6115 2.00000 81 -6.5419 2.00000 82 -6.5409 2.00000 83 -6.4261 2.00000 84 -6.4110 2.00000 85 -6.2109 2.00000 86 -6.1919 2.00000 87 -5.9912 2.00000 88 -5.9504 2.00000 89 -5.8230 2.00000 90 -5.7643 2.00000 91 -5.7513 2.00000 92 -5.7442 2.00000 93 -5.7238 2.00000 94 -5.7198 2.00000 95 -5.3849 2.00000 96 -5.3679 2.00000 97 -5.2891 2.00000 98 -5.2486 2.00000 99 -5.2414 2.00000 100 -5.2091 2.00000 101 -5.1996 2.00000 102 -5.1837 2.00000 103 -5.0166 2.00000 104 -5.0166 2.00000 105 -3.9063 2.00000 106 -3.8683 2.00000 107 -3.8274 2.00000 108 -3.7725 2.00000 109 -3.7583 2.00000 110 -3.7388 2.00000 111 -3.7120 2.00000 112 -3.6740 2.00000 113 -3.6306 2.00000 114 -3.5695 2.00000 115 -3.5355 2.00000 116 -3.4951 2.00000 117 -3.4618 2.00000 118 -3.4312 2.00000 119 -3.3489 2.00000 120 -3.3156 2.00000 121 -3.3124 2.00000 122 -3.2809 2.00000 123 -3.2486 2.00000 124 -3.2438 2.00000 125 -3.2285 2.00000 126 -3.2053 2.00000 127 -3.1497 2.00000 128 -3.1211 2.00000 129 -3.0706 2.00000 130 -3.0633 2.00000 131 -2.9377 2.00000 132 -2.9281 2.00000 133 -2.8182 2.00000 134 -2.8073 2.00000 135 -2.7127 2.00000 136 -2.6986 2.00000 137 -2.6349 2.00000 138 -2.5942 2.00000 139 -2.5877 2.00000 140 -2.5438 2.00000 141 -2.5135 2.00000 142 -2.5001 2.00000 143 -2.4653 2.00000 144 -2.4560 2.00000 145 -2.3001 2.00000 146 -2.2920 2.00000 147 -1.9830 2.00000 148 -1.9786 2.00000 149 -1.5010 2.00000 150 -1.4909 2.00000 151 -1.4566 2.00000 152 -1.4498 2.00000 153 -1.4272 2.00000 154 -1.4145 2.00000 155 -1.4079 2.00000 156 -1.3960 2.00000 157 -1.3686 2.00000 158 -1.3430 2.00000 159 -1.3358 2.00000 160 -1.3168 2.00000 161 4.7505 0.00000 162 5.0041 0.00000 163 5.1379 0.00000 164 5.7294 0.00000 165 5.8923 0.00000 166 6.0876 0.00000 167 6.1719 0.00000 168 6.2539 0.00000 169 6.5549 0.00000 170 6.5836 0.00000 171 6.7189 0.00000 172 6.8601 0.00000 173 6.9454 0.00000 174 7.0344 0.00000 175 7.1718 0.00000 176 7.2318 0.00000 177 7.2954 0.00000 178 7.4720 0.00000 179 7.5481 0.00000 180 7.6435 0.00000 181 7.7047 0.00000 182 7.7293 0.00000 183 7.8671 0.00000 184 7.9121 0.00000 185 7.9359 0.00000 186 7.9723 0.00000 187 7.9968 0.00000 188 8.0698 0.00000 189 8.1768 0.00000 190 8.1938 0.00000 191 8.3393 0.00000 192 8.4710 0.00000 193 8.5145 0.00000 194 8.5366 0.00000 195 8.6184 0.00000 196 8.6572 0.00000 197 8.7382 0.00000 198 8.7622 0.00000 199 8.8568 0.00000 200 9.1154 0.00000 201 9.1186 0.00000 202 9.2810 0.00000 203 9.3316 0.00000 204 9.4315 0.00000 205 9.5489 0.00000 206 9.5538 0.00000 207 9.6644 0.00000 208 9.6710 0.00000 209 9.6971 0.00000 210 9.7565 0.00000 211 9.8540 0.00000 212 9.9815 0.00000 213 10.0291 0.00000 214 10.0552 0.00000 215 10.1566 0.00000 216 10.2066 0.00000 217 10.2258 0.00000 218 10.2710 0.00000 219 10.2737 0.00000 220 10.3229 0.00000 221 10.4362 0.00000 222 10.4470 0.00000 223 10.4665 0.00000 224 10.5769 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8367 2.00000 2 -23.8357 2.00000 3 -23.8345 2.00000 4 -23.8334 2.00000 5 -21.4564 2.00000 6 -21.4563 2.00000 7 -21.2840 2.00000 8 -21.2838 2.00000 9 -21.0195 2.00000 10 -21.0156 2.00000 11 -20.9338 2.00000 12 -20.9324 2.00000 13 -20.8967 2.00000 14 -20.8937 2.00000 15 -20.8061 2.00000 16 -20.7973 2.00000 17 -20.7669 2.00000 18 -20.7413 2.00000 19 -20.6876 2.00000 20 -20.6754 2.00000 21 -20.6723 2.00000 22 -20.6673 2.00000 23 -20.6118 2.00000 24 -20.6114 2.00000 25 -20.4513 2.00000 26 -20.4394 2.00000 27 -20.4085 2.00000 28 -20.3984 2.00000 29 -19.5889 2.00000 30 -19.5828 2.00000 31 -19.5817 2.00000 32 -19.5785 2.00000 33 -19.5619 2.00000 34 -19.5584 2.00000 35 -19.5448 2.00000 36 -19.5408 2.00000 37 -19.5329 2.00000 38 -19.5245 2.00000 39 -19.5109 2.00000 40 -19.5027 2.00000 41 -9.7118 2.00000 42 -9.6591 2.00000 43 -9.6294 2.00000 44 -9.5675 2.00000 45 -8.9730 2.00000 46 -8.9542 2.00000 47 -8.7907 2.00000 48 -8.7660 2.00000 49 -8.7275 2.00000 50 -8.6953 2.00000 51 -8.6521 2.00000 52 -8.6176 2.00000 53 -8.5613 2.00000 54 -8.5238 2.00000 55 -8.4179 2.00000 56 -8.4126 2.00000 57 -8.1133 2.00000 58 -8.1088 2.00000 59 -8.0452 2.00000 60 -8.0101 2.00000 61 -7.8135 2.00000 62 -7.7817 2.00000 63 -7.7696 2.00000 64 -7.7156 2.00000 65 -7.6688 2.00000 66 -7.6183 2.00000 67 -7.5860 2.00000 68 -7.5627 2.00000 69 -7.3234 2.00000 70 -7.2981 2.00000 71 -7.1291 2.00000 72 -7.0713 2.00000 73 -6.9459 2.00000 74 -6.9327 2.00000 75 -6.8505 2.00000 76 -6.7937 2.00000 77 -6.7756 2.00000 78 -6.7057 2.00000 79 -6.6537 2.00000 80 -6.5664 2.00000 81 -6.5052 2.00000 82 -6.4854 2.00000 83 -6.4701 2.00000 84 -6.4573 2.00000 85 -6.1934 2.00000 86 -6.1651 2.00000 87 -5.9667 2.00000 88 -5.9356 2.00000 89 -5.9180 2.00000 90 -5.8830 2.00000 91 -5.8023 2.00000 92 -5.7586 2.00000 93 -5.7320 2.00000 94 -5.7003 2.00000 95 -5.3550 2.00000 96 -5.3336 2.00000 97 -5.3101 2.00000 98 -5.2901 2.00000 99 -5.2051 2.00000 100 -5.1903 2.00000 101 -5.1359 2.00000 102 -5.1078 2.00000 103 -5.0820 2.00000 104 -5.0460 2.00000 105 -3.8581 2.00000 106 -3.8392 2.00000 107 -3.7643 2.00000 108 -3.7281 2.00000 109 -3.6926 2.00000 110 -3.6808 2.00000 111 -3.6222 2.00000 112 -3.6151 2.00000 113 -3.6073 2.00000 114 -3.5526 2.00000 115 -3.4996 2.00000 116 -3.4734 2.00000 117 -3.4182 2.00000 118 -3.3987 2.00000 119 -3.3633 2.00000 120 -3.3278 2.00000 121 -3.2806 2.00000 122 -3.2601 2.00000 123 -3.2418 2.00000 124 -3.2327 2.00000 125 -3.2068 2.00000 126 -3.1935 2.00000 127 -3.1889 2.00000 128 -3.1688 2.00000 129 -3.1246 2.00000 130 -3.0991 2.00000 131 -2.9055 2.00000 132 -2.8992 2.00000 133 -2.8031 2.00000 134 -2.7830 2.00000 135 -2.7250 2.00000 136 -2.7001 2.00000 137 -2.6533 2.00000 138 -2.6286 2.00000 139 -2.5794 2.00000 140 -2.5656 2.00000 141 -2.4889 2.00000 142 -2.4842 2.00000 143 -2.4664 2.00000 144 -2.4504 2.00000 145 -2.2776 2.00000 146 -2.2550 2.00000 147 -2.0304 2.00000 148 -1.9535 2.00000 149 -1.4619 2.00000 150 -1.4502 2.00000 151 -1.4446 2.00000 152 -1.4353 2.00000 153 -1.4158 2.00000 154 -1.4063 2.00000 155 -1.4036 2.00000 156 -1.3958 2.00000 157 -1.3851 2.00000 158 -1.3713 2.00000 159 -1.3402 2.00000 160 -1.3276 2.00000 161 4.1087 0.00000 162 4.3700 0.00000 163 4.5854 0.00000 164 5.1740 0.00000 165 5.5633 0.00000 166 6.0451 0.00000 167 6.4306 0.00000 168 6.5128 0.00000 169 6.7524 0.00000 170 6.8304 0.00000 171 6.8947 0.00000 172 7.0126 0.00000 173 7.2278 0.00000 174 7.3050 0.00000 175 7.3719 0.00000 176 7.4638 0.00000 177 7.4928 0.00000 178 7.5358 0.00000 179 7.6212 0.00000 180 7.6735 0.00000 181 7.7725 0.00000 182 7.8593 0.00000 183 7.9076 0.00000 184 7.9578 0.00000 185 8.0095 0.00000 186 8.0470 0.00000 187 8.1478 0.00000 188 8.1715 0.00000 189 8.2202 0.00000 190 8.3128 0.00000 191 8.3233 0.00000 192 8.4761 0.00000 193 8.5224 0.00000 194 8.5873 0.00000 195 8.6740 0.00000 196 8.7247 0.00000 197 8.7498 0.00000 198 8.8510 0.00000 199 8.9166 0.00000 200 9.0120 0.00000 201 9.0555 0.00000 202 9.1284 0.00000 203 9.2159 0.00000 204 9.2964 0.00000 205 9.3540 0.00000 206 9.4286 0.00000 207 9.5023 0.00000 208 9.5397 0.00000 209 9.6050 0.00000 210 9.7022 0.00000 211 9.8047 0.00000 212 9.8253 0.00000 213 9.9598 0.00000 214 9.9907 0.00000 215 10.0245 0.00000 216 10.1156 0.00000 217 10.1462 0.00000 218 10.1899 0.00000 219 10.2708 0.00000 220 10.3411 0.00000 221 10.4048 0.00000 222 10.4564 0.00000 223 10.5124 0.00000 224 10.6490 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8316 2.00000 2 -23.8311 2.00000 3 -23.8300 2.00000 4 -23.8291 2.00000 5 -21.4338 2.00000 6 -21.4338 2.00000 7 -21.3041 2.00000 8 -21.3039 2.00000 9 -20.9907 2.00000 10 -20.9833 2.00000 11 -20.9481 2.00000 12 -20.9480 2.00000 13 -20.8981 2.00000 14 -20.8959 2.00000 15 -20.8387 2.00000 16 -20.8233 2.00000 17 -20.7760 2.00000 18 -20.7526 2.00000 19 -20.7071 2.00000 20 -20.6948 2.00000 21 -20.6852 2.00000 22 -20.6751 2.00000 23 -20.5986 2.00000 24 -20.5978 2.00000 25 -20.4630 2.00000 26 -20.4527 2.00000 27 -20.4251 2.00000 28 -20.4162 2.00000 29 -19.5947 2.00000 30 -19.5925 2.00000 31 -19.5849 2.00000 32 -19.5834 2.00000 33 -19.5509 2.00000 34 -19.5456 2.00000 35 -19.5363 2.00000 36 -19.5351 2.00000 37 -19.5029 2.00000 38 -19.4936 2.00000 39 -19.4882 2.00000 40 -19.4778 2.00000 41 -9.8170 2.00000 42 -9.7453 2.00000 43 -9.7305 2.00000 44 -9.6475 2.00000 45 -8.9136 2.00000 46 -8.8754 2.00000 47 -8.7630 2.00000 48 -8.7493 2.00000 49 -8.7265 2.00000 50 -8.6921 2.00000 51 -8.6131 2.00000 52 -8.5485 2.00000 53 -8.5345 2.00000 54 -8.5101 2.00000 55 -8.3508 2.00000 56 -8.3248 2.00000 57 -8.0387 2.00000 58 -8.0108 2.00000 59 -7.9947 2.00000 60 -7.9681 2.00000 61 -7.7890 2.00000 62 -7.7798 2.00000 63 -7.7436 2.00000 64 -7.6853 2.00000 65 -7.6423 2.00000 66 -7.6239 2.00000 67 -7.5739 2.00000 68 -7.5607 2.00000 69 -7.3595 2.00000 70 -7.3530 2.00000 71 -7.1422 2.00000 72 -7.1059 2.00000 73 -6.9055 2.00000 74 -6.8687 2.00000 75 -6.8355 2.00000 76 -6.7788 2.00000 77 -6.7399 2.00000 78 -6.7082 2.00000 79 -6.6374 2.00000 80 -6.5934 2.00000 81 -6.5352 2.00000 82 -6.4946 2.00000 83 -6.4838 2.00000 84 -6.3925 2.00000 85 -6.1827 2.00000 86 -6.1668 2.00000 87 -6.0194 2.00000 88 -5.9501 2.00000 89 -5.9288 2.00000 90 -5.9156 2.00000 91 -5.8038 2.00000 92 -5.7663 2.00000 93 -5.7363 2.00000 94 -5.7076 2.00000 95 -5.4440 2.00000 96 -5.4066 2.00000 97 -5.3875 2.00000 98 -5.3346 2.00000 99 -5.2858 2.00000 100 -5.2682 2.00000 101 -5.1034 2.00000 102 -5.1014 2.00000 103 -5.0507 2.00000 104 -5.0050 2.00000 105 -3.8556 2.00000 106 -3.8235 2.00000 107 -3.7960 2.00000 108 -3.7588 2.00000 109 -3.7200 2.00000 110 -3.6978 2.00000 111 -3.6559 2.00000 112 -3.6463 2.00000 113 -3.6010 2.00000 114 -3.5789 2.00000 115 -3.5237 2.00000 116 -3.4741 2.00000 117 -3.4490 2.00000 118 -3.4254 2.00000 119 -3.3653 2.00000 120 -3.3305 2.00000 121 -3.2998 2.00000 122 -3.2936 2.00000 123 -3.2523 2.00000 124 -3.2505 2.00000 125 -3.2356 2.00000 126 -3.2226 2.00000 127 -3.1572 2.00000 128 -3.1475 2.00000 129 -3.0539 2.00000 130 -3.0351 2.00000 131 -2.9458 2.00000 132 -2.9289 2.00000 133 -2.8726 2.00000 134 -2.7745 2.00000 135 -2.7469 2.00000 136 -2.7087 2.00000 137 -2.6599 2.00000 138 -2.6193 2.00000 139 -2.6069 2.00000 140 -2.5776 2.00000 141 -2.5535 2.00000 142 -2.4976 2.00000 143 -2.4632 2.00000 144 -2.4551 2.00000 145 -2.3058 2.00000 146 -2.2670 2.00000 147 -2.0294 2.00000 148 -1.9539 2.00000 149 -1.4577 2.00000 150 -1.4513 2.00000 151 -1.4388 2.00000 152 -1.4269 2.00000 153 -1.4111 2.00000 154 -1.4063 2.00000 155 -1.3925 2.00000 156 -1.3901 2.00000 157 -1.3789 2.00000 158 -1.3663 2.00000 159 -1.3419 2.00000 160 -1.3282 2.00000 161 4.8298 0.00000 162 4.9637 0.00000 163 5.2422 0.00000 164 5.5409 0.00000 165 5.9289 0.00000 166 6.0702 0.00000 167 6.1911 0.00000 168 6.2946 0.00000 169 6.5459 0.00000 170 6.5983 0.00000 171 6.7659 0.00000 172 6.8951 0.00000 173 6.9933 0.00000 174 7.0363 0.00000 175 7.1943 0.00000 176 7.2875 0.00000 177 7.3826 0.00000 178 7.4057 0.00000 179 7.5045 0.00000 180 7.5240 0.00000 181 7.6062 0.00000 182 7.6810 0.00000 183 7.7278 0.00000 184 7.8475 0.00000 185 7.9395 0.00000 186 7.9800 0.00000 187 8.0023 0.00000 188 8.1038 0.00000 189 8.1591 0.00000 190 8.1830 0.00000 191 8.3257 0.00000 192 8.3772 0.00000 193 8.4276 0.00000 194 8.4720 0.00000 195 8.5317 0.00000 196 8.6668 0.00000 197 8.7703 0.00000 198 8.8385 0.00000 199 8.9398 0.00000 200 8.9922 0.00000 201 9.1677 0.00000 202 9.1977 0.00000 203 9.2343 0.00000 204 9.2801 0.00000 205 9.3573 0.00000 206 9.4807 0.00000 207 9.5849 0.00000 208 9.6367 0.00000 209 9.6993 0.00000 210 9.7299 0.00000 211 9.7958 0.00000 212 9.8205 0.00000 213 9.9298 0.00000 214 9.9663 0.00000 215 10.1218 0.00000 216 10.1436 0.00000 217 10.2238 0.00000 218 10.2450 0.00000 219 10.2988 0.00000 220 10.3763 0.00000 221 10.4036 0.00000 222 10.4445 0.00000 223 10.6149 0.00000 224 10.7051 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -23.8288 2.00000 2 -23.8282 2.00000 3 -23.8276 2.00000 4 -23.8269 2.00000 5 -21.4165 2.00000 6 -21.4164 2.00000 7 -21.3201 2.00000 8 -21.3200 2.00000 9 -20.9612 2.00000 10 -20.9595 2.00000 11 -20.9537 2.00000 12 -20.9522 2.00000 13 -20.8953 2.00000 14 -20.8937 2.00000 15 -20.8592 2.00000 16 -20.8552 2.00000 17 -20.7719 2.00000 18 -20.7714 2.00000 19 -20.7183 2.00000 20 -20.7051 2.00000 21 -20.6943 2.00000 22 -20.6839 2.00000 23 -20.5890 2.00000 24 -20.5889 2.00000 25 -20.4676 2.00000 26 -20.4670 2.00000 27 -20.4278 2.00000 28 -20.4273 2.00000 29 -19.5994 2.00000 30 -19.5981 2.00000 31 -19.5886 2.00000 32 -19.5874 2.00000 33 -19.5381 2.00000 34 -19.5377 2.00000 35 -19.5371 2.00000 36 -19.5363 2.00000 37 -19.4839 2.00000 38 -19.4810 2.00000 39 -19.4725 2.00000 40 -19.4702 2.00000 41 -9.8549 2.00000 42 -9.7898 2.00000 43 -9.7524 2.00000 44 -9.6679 2.00000 45 -8.8585 2.00000 46 -8.7768 2.00000 47 -8.7615 2.00000 48 -8.7172 2.00000 49 -8.7054 2.00000 50 -8.7024 2.00000 51 -8.6768 2.00000 52 -8.5448 2.00000 53 -8.5235 2.00000 54 -8.5014 2.00000 55 -8.3390 2.00000 56 -8.2912 2.00000 57 -8.0304 2.00000 58 -8.0164 2.00000 59 -7.9924 2.00000 60 -7.9393 2.00000 61 -7.7846 2.00000 62 -7.6974 2.00000 63 -7.6892 2.00000 64 -7.6846 2.00000 65 -7.5988 2.00000 66 -7.5620 2.00000 67 -7.5254 2.00000 68 -7.5147 2.00000 69 -7.3887 2.00000 70 -7.3866 2.00000 71 -7.1638 2.00000 72 -7.1510 2.00000 73 -6.9023 2.00000 74 -6.8909 2.00000 75 -6.8853 2.00000 76 -6.8224 2.00000 77 -6.8082 2.00000 78 -6.7054 2.00000 79 -6.6868 2.00000 80 -6.6635 2.00000 81 -6.4023 2.00000 82 -6.3941 2.00000 83 -6.3250 2.00000 84 -6.3126 2.00000 85 -6.1626 2.00000 86 -6.1407 2.00000 87 -6.0743 2.00000 88 -6.0433 2.00000 89 -6.0051 2.00000 90 -5.9819 2.00000 91 -5.8147 2.00000 92 -5.7676 2.00000 93 -5.7601 2.00000 94 -5.6945 2.00000 95 -5.4664 2.00000 96 -5.4601 2.00000 97 -5.4569 2.00000 98 -5.4364 2.00000 99 -5.3336 2.00000 100 -5.3007 2.00000 101 -5.1161 2.00000 102 -5.0907 2.00000 103 -4.9968 2.00000 104 -4.9924 2.00000 105 -3.8656 2.00000 106 -3.8218 2.00000 107 -3.7704 2.00000 108 -3.7509 2.00000 109 -3.7344 2.00000 110 -3.7154 2.00000 111 -3.6690 2.00000 112 -3.6350 2.00000 113 -3.6115 2.00000 114 -3.5871 2.00000 115 -3.5417 2.00000 116 -3.5053 2.00000 117 -3.4306 2.00000 118 -3.4223 2.00000 119 -3.3353 2.00000 120 -3.3256 2.00000 121 -3.3222 2.00000 122 -3.3004 2.00000 123 -3.2875 2.00000 124 -3.2635 2.00000 125 -3.2431 2.00000 126 -3.2378 2.00000 127 -3.1423 2.00000 128 -3.1309 2.00000 129 -3.0065 2.00000 130 -2.9973 2.00000 131 -2.9838 2.00000 132 -2.9376 2.00000 133 -2.8455 2.00000 134 -2.8065 2.00000 135 -2.7361 2.00000 136 -2.7310 2.00000 137 -2.6629 2.00000 138 -2.6482 2.00000 139 -2.6109 2.00000 140 -2.6076 2.00000 141 -2.5707 2.00000 142 -2.5648 2.00000 143 -2.4617 2.00000 144 -2.4527 2.00000 145 -2.2999 2.00000 146 -2.2816 2.00000 147 -1.9967 2.00000 148 -1.9917 2.00000 149 -1.4729 2.00000 150 -1.4431 2.00000 151 -1.4297 2.00000 152 -1.4079 2.00000 153 -1.4022 2.00000 154 -1.3889 2.00000 155 -1.3819 2.00000 156 -1.3808 2.00000 157 -1.3760 2.00000 158 -1.3639 2.00000 159 -1.3566 2.00000 160 -1.3268 2.00000 161 5.5066 0.00000 162 5.5626 0.00000 163 5.7116 0.00000 164 5.8143 0.00000 165 5.9356 0.00000 166 5.9529 0.00000 167 6.1314 0.00000 168 6.2205 0.00000 169 6.4793 0.00000 170 6.5872 0.00000 171 6.6750 0.00000 172 6.7101 0.00000 173 6.7124 0.00000 174 6.7158 0.00000 175 6.9902 0.00000 176 7.1673 0.00000 177 7.2765 0.00000 178 7.3006 0.00000 179 7.4193 0.00000 180 7.4929 0.00000 181 7.4986 0.00000 182 7.5657 0.00000 183 7.6057 0.00000 184 7.6485 0.00000 185 7.8695 0.00000 186 7.9059 0.00000 187 7.9589 0.00000 188 8.0025 0.00000 189 8.0541 0.00000 190 8.0995 0.00000 191 8.1741 0.00000 192 8.2158 0.00000 193 8.4687 0.00000 194 8.5551 0.00000 195 8.5583 0.00000 196 8.6235 0.00000 197 8.6755 0.00000 198 8.6819 0.00000 199 8.8925 0.00000 200 8.9499 0.00000 201 9.1009 0.00000 202 9.1945 0.00000 203 9.2781 0.00000 204 9.3340 0.00000 205 9.4111 0.00000 206 9.4458 0.00000 207 9.6012 0.00000 208 9.6956 0.00000 209 9.6973 0.00000 210 9.7099 0.00000 211 9.9146 0.00000 212 10.0016 0.00000 213 10.0823 0.00000 214 10.1415 0.00000 215 10.1596 0.00000 216 10.2272 0.00000 217 10.2279 0.00000 218 10.3967 0.00000 219 10.4553 0.00000 220 10.4863 0.00000 221 10.4938 0.00000 222 10.5461 0.00000 223 10.6768 0.00000 224 10.6932 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -23.8319 2.00000 2 -23.8311 2.00000 3 -23.8303 2.00000 4 -23.8290 2.00000 5 -21.4371 2.00000 6 -21.4370 2.00000 7 -21.3000 2.00000 8 -21.2998 2.00000 9 -20.9967 2.00000 10 -20.9823 2.00000 11 -20.9571 2.00000 12 -20.9521 2.00000 13 -20.9066 2.00000 14 -20.8988 2.00000 15 -20.8447 2.00000 16 -20.8219 2.00000 17 -20.7791 2.00000 18 -20.7410 2.00000 19 -20.7028 2.00000 20 -20.6869 2.00000 21 -20.6802 2.00000 22 -20.6655 2.00000 23 -20.6059 2.00000 24 -20.6051 2.00000 25 -20.4636 2.00000 26 -20.4441 2.00000 27 -20.4317 2.00000 28 -20.4159 2.00000 29 -19.5914 2.00000 30 -19.5877 2.00000 31 -19.5811 2.00000 32 -19.5801 2.00000 33 -19.5518 2.00000 34 -19.5474 2.00000 35 -19.5343 2.00000 36 -19.5283 2.00000 37 -19.5063 2.00000 38 -19.4990 2.00000 39 -19.4838 2.00000 40 -19.4744 2.00000 41 -9.8504 2.00000 42 -9.7865 2.00000 43 -9.7505 2.00000 44 -9.6799 2.00000 45 -8.9218 2.00000 46 -8.9063 2.00000 47 -8.7688 2.00000 48 -8.7418 2.00000 49 -8.7106 2.00000 50 -8.6836 2.00000 51 -8.5945 2.00000 52 -8.5314 2.00000 53 -8.4932 2.00000 54 -8.4661 2.00000 55 -8.3374 2.00000 56 -8.2817 2.00000 57 -8.0804 2.00000 58 -8.0120 2.00000 59 -7.9847 2.00000 60 -7.9766 2.00000 61 -7.8207 2.00000 62 -7.8104 2.00000 63 -7.7843 2.00000 64 -7.7469 2.00000 65 -7.6826 2.00000 66 -7.5821 2.00000 67 -7.5771 2.00000 68 -7.5223 2.00000 69 -7.3485 2.00000 70 -7.3459 2.00000 71 -7.1436 2.00000 72 -7.1008 2.00000 73 -6.8826 2.00000 74 -6.8304 2.00000 75 -6.8230 2.00000 76 -6.7634 2.00000 77 -6.7357 2.00000 78 -6.7125 2.00000 79 -6.6944 2.00000 80 -6.6380 2.00000 81 -6.5389 2.00000 82 -6.5021 2.00000 83 -6.4891 2.00000 84 -6.3750 2.00000 85 -6.1789 2.00000 86 -6.1772 2.00000 87 -6.0531 2.00000 88 -5.9072 2.00000 89 -5.8663 2.00000 90 -5.8630 2.00000 91 -5.7665 2.00000 92 -5.7526 2.00000 93 -5.7368 2.00000 94 -5.6892 2.00000 95 -5.4114 2.00000 96 -5.3731 2.00000 97 -5.3409 2.00000 98 -5.3006 2.00000 99 -5.2870 2.00000 100 -5.2643 2.00000 101 -5.1420 2.00000 102 -5.1319 2.00000 103 -5.0562 2.00000 104 -4.9811 2.00000 105 -3.8866 2.00000 106 -3.8349 2.00000 107 -3.8234 2.00000 108 -3.7789 2.00000 109 -3.7592 2.00000 110 -3.7378 2.00000 111 -3.6882 2.00000 112 -3.6422 2.00000 113 -3.6161 2.00000 114 -3.5596 2.00000 115 -3.5442 2.00000 116 -3.5001 2.00000 117 -3.4746 2.00000 118 -3.4401 2.00000 119 -3.3641 2.00000 120 -3.3455 2.00000 121 -3.2958 2.00000 122 -3.2855 2.00000 123 -3.2618 2.00000 124 -3.2511 2.00000 125 -3.2124 2.00000 126 -3.2068 2.00000 127 -3.1279 2.00000 128 -3.1205 2.00000 129 -3.0737 2.00000 130 -3.0523 2.00000 131 -2.9408 2.00000 132 -2.9319 2.00000 133 -2.8740 2.00000 134 -2.7466 2.00000 135 -2.7248 2.00000 136 -2.6702 2.00000 137 -2.6563 2.00000 138 -2.6390 2.00000 139 -2.5992 2.00000 140 -2.5695 2.00000 141 -2.5615 2.00000 142 -2.4944 2.00000 143 -2.4609 2.00000 144 -2.4446 2.00000 145 -2.3036 2.00000 146 -2.2594 2.00000 147 -2.0593 2.00000 148 -1.9279 2.00000 149 -1.4820 2.00000 150 -1.4757 2.00000 151 -1.4502 2.00000 152 -1.4465 2.00000 153 -1.4251 2.00000 154 -1.4112 2.00000 155 -1.3980 2.00000 156 -1.3788 2.00000 157 -1.3741 2.00000 158 -1.3537 2.00000 159 -1.3385 2.00000 160 -1.3231 2.00000 161 5.0471 0.00000 162 5.1911 0.00000 163 5.4190 0.00000 164 5.5976 0.00000 165 5.7412 0.00000 166 5.8248 0.00000 167 6.0213 0.00000 168 6.0968 0.00000 169 6.3617 0.00000 170 6.5276 0.00000 171 6.6478 0.00000 172 6.9482 0.00000 173 7.0308 0.00000 174 7.1664 0.00000 175 7.2636 0.00000 176 7.3480 0.00000 177 7.3845 0.00000 178 7.5179 0.00000 179 7.5542 0.00000 180 7.6072 0.00000 181 7.6810 0.00000 182 7.7616 0.00000 183 7.8097 0.00000 184 7.8659 0.00000 185 7.9550 0.00000 186 8.0205 0.00000 187 8.0652 0.00000 188 8.0939 0.00000 189 8.1592 0.00000 190 8.2007 0.00000 191 8.2982 0.00000 192 8.3890 0.00000 193 8.4221 0.00000 194 8.5143 0.00000 195 8.6108 0.00000 196 8.6900 0.00000 197 8.7665 0.00000 198 8.8708 0.00000 199 8.9799 0.00000 200 9.0141 0.00000 201 9.0840 0.00000 202 9.1798 0.00000 203 9.1998 0.00000 204 9.3336 0.00000 205 9.3877 0.00000 206 9.4543 0.00000 207 9.5223 0.00000 208 9.6281 0.00000 209 9.6721 0.00000 210 9.6840 0.00000 211 9.7906 0.00000 212 9.8672 0.00000 213 9.9143 0.00000 214 9.9567 0.00000 215 10.0575 0.00000 216 10.1393 0.00000 217 10.2068 0.00000 218 10.2497 0.00000 219 10.3151 0.00000 220 10.3298 0.00000 221 10.4428 0.00000 222 10.5075 0.00000 223 10.5400 0.00000 224 10.6556 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.000 9.599 0.000 0.000 -0.000 0.000 0.000 -0.000 9.599 30.531 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 7.125 0.001 0.000 10.497 0.001 -0.000 0.000 0.000 0.001 7.124 0.001 0.001 10.496 0.001 -0.000 -0.000 0.000 0.001 7.125 -0.000 0.001 10.497 0.000 0.000 10.497 0.001 -0.000 14.614 0.002 -0.000 0.000 0.000 0.001 10.496 0.001 0.002 14.613 0.001 -0.000 -0.000 -0.000 0.001 10.497 -0.000 0.001 14.615 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 1.087 -0.064 0.000 0.000 0.000 0.000 0.000 0.000 0.008 0.002 0.003 0.009 -0.001 -0.064 0.004 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.141 0.001 0.005 -0.016 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.143 0.003 -0.000 -0.017 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.003 0.139 -0.001 -0.000 -0.016 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 -0.000 -0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.017 -0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 -0.016 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.008 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.025 0.016 0.003 0.009 -0.016 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.016 0.064 -0.017 0.006 0.001 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.017 0.027 0.007 -0.018 0.009 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.009 0.006 0.007 0.021 -0.022 -0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 0.001 -0.018 -0.022 0.042 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2792490 Edisp (eV): -5.69890 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 452.60802 452.60802 452.60802 Ewald -3695.57886 -2923.47932 -3615.51840 -0.00000 -0.00000 965.65950 Hartree 2606.01566 2910.86259 2712.64121 -0.00001 0.00001 426.09186 E(xc) -1481.06590 -1477.88756 -1481.22237 0.00027 0.00003 3.05611 Local -3417.15368 -4356.97268 -3614.42203 0.00303 -0.00006 -1242.88084 n-local -853.92243 -859.69251 -863.03026 0.00003 0.00063 3.41306 augment 216.59249 208.32915 218.33054 -0.00078 -0.00006 -9.92933 Kinetic 6207.53815 6085.51840 6234.09157 0.00036 0.00010 -141.33492 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.80286 -7.66908 -7.82435 0.00000 0.00000 0.03540 ------------------------------------------------------------------------------------- Total 27.23059 31.61703 35.65393 0.00000 0.00000 4.11084 in kB 50.00868 58.06433 65.47806 0.00000 0.00000 7.54952 external pressure = 57.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 872.41 direct lattice vectors reciprocal lattice vectors 10.025417229 0.000000000 0.013668254 0.099725631 -0.138342061 0.015286902 5.012708615 3.614229806 0.006834127 0.000000000 0.276684122 0.000000000 -3.689995805 0.000000000 24.072055447 -0.000056625 0.000000000 0.041533265 length of vectors 10.025426546 6.179801894 24.353232280 0.171223295 0.276684122 0.041533303 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.164E-13 -.918E-13 0.542E-13 -.249E-13 -.288E-13 0.211E-12 -.278E-27 0.000E+00 -.101E-27 -.853E-13 0.322E-14 -.108E-12 -.184E-13 0.126E-12 0.293E-13 0.325E-13 -.205E-13 -.172E-12 0.112E-27 0.000E+00 0.789E-30 -.629E-13 0.971E-13 -.284E-12 -.215E-06 -.446E+01 0.181E-05 0.334E-11 0.407E+01 0.154E-13 -.138E-15 0.125E+01 -.154E-18 0.910E-07 -.646E-02 -.542E-05 0.215E-06 0.446E+01 -.181E-05 -.334E-11 -.407E+01 -.355E-13 0.138E-15 -.125E+01 0.153E-18 -.910E-07 0.646E-02 0.542E-05 -.120E+02 -.102E+01 -.269E+02 0.125E+02 0.932E+00 0.270E+02 -.586E+00 -.324E-01 0.192E+00 -.311E-02 0.610E-03 0.233E-01 0.120E+02 -.102E+01 0.269E+02 -.125E+02 0.932E+00 -.270E+02 0.586E+00 -.324E-01 -.192E+00 0.311E-02 0.610E-03 -.233E-01 0.120E+02 0.102E+01 0.269E+02 -.125E+02 -.932E+00 -.270E+02 0.586E+00 0.324E-01 -.192E+00 0.311E-02 -.610E-03 -.233E-01 -.120E+02 0.102E+01 -.269E+02 0.125E+02 -.932E+00 0.270E+02 -.586E+00 0.324E-01 0.192E+00 -.311E-02 -.610E-03 0.233E-01 0.144E+03 -.167E+03 -.638E+02 -.172E+03 0.197E+03 0.729E+02 0.285E+02 -.295E+02 -.884E+01 -.254E-01 0.330E-01 0.435E-01 -.144E+03 -.167E+03 0.638E+02 0.172E+03 0.197E+03 -.729E+02 -.285E+02 -.295E+02 0.884E+01 0.254E-01 0.330E-01 -.435E-01 -.144E+03 0.167E+03 0.638E+02 0.172E+03 -.197E+03 -.729E+02 -.285E+02 0.295E+02 0.884E+01 0.254E-01 -.330E-01 -.435E-01 0.144E+03 0.167E+03 -.638E+02 -.172E+03 -.197E+03 0.729E+02 0.285E+02 0.295E+02 -.884E+01 -.254E-01 -.330E-01 0.435E-01 -.173E+03 0.238E+01 -.171E+03 0.203E+03 -.323E+01 0.202E+03 -.301E+02 0.766E+00 -.306E+02 0.339E-01 0.116E-01 0.535E-01 0.173E+03 0.238E+01 0.171E+03 -.203E+03 -.323E+01 -.202E+03 0.301E+02 0.766E+00 0.306E+02 -.339E-01 0.116E-01 -.535E-01 0.173E+03 -.238E+01 0.171E+03 -.203E+03 0.323E+01 -.202E+03 0.301E+02 -.766E+00 0.306E+02 -.339E-01 -.116E-01 -.535E-01 -.173E+03 -.238E+01 -.171E+03 0.203E+03 0.323E+01 0.202E+03 -.301E+02 -.766E+00 -.306E+02 0.339E-01 -.116E-01 0.535E-01 -.119E+03 -.618E+02 0.209E+03 0.136E+03 0.708E+02 -.249E+03 -.164E+02 -.888E+01 0.389E+02 0.211E-01 0.117E-01 -.270E-01 0.119E+03 -.618E+02 -.209E+03 -.136E+03 0.708E+02 0.249E+03 0.164E+02 -.888E+01 -.389E+02 -.211E-01 0.117E-01 0.270E-01 0.119E+03 0.618E+02 -.209E+03 -.136E+03 -.708E+02 0.249E+03 0.164E+02 0.888E+01 -.389E+02 -.211E-01 -.117E-01 0.270E-01 -.119E+03 0.618E+02 0.209E+03 0.136E+03 -.708E+02 -.249E+03 -.164E+02 0.888E+01 0.389E+02 0.211E-01 -.117E-01 -.270E-01 0.108E+03 0.218E+03 -.153E+02 -.127E+03 -.256E+03 0.139E+02 0.196E+02 0.378E+02 0.132E+01 -.215E-01 -.378E-01 0.170E-01 -.108E+03 0.218E+03 0.153E+02 0.127E+03 -.256E+03 -.139E+02 -.196E+02 0.378E+02 -.132E+01 0.215E-01 -.378E-01 -.170E-01 -.108E+03 -.218E+03 0.153E+02 0.127E+03 0.256E+03 -.139E+02 -.196E+02 -.378E+02 -.132E+01 0.215E-01 0.378E-01 -.170E-01 0.108E+03 -.218E+03 -.153E+02 -.127E+03 0.256E+03 0.139E+02 0.196E+02 -.378E+02 0.132E+01 -.215E-01 0.378E-01 0.170E-01 -.301E+02 -.456E+02 0.355E+02 0.312E+02 0.294E+02 -.726E+02 -.184E+01 0.179E+02 0.367E+02 -.163E-01 0.997E-01 0.862E-01 0.301E+02 -.456E+02 -.355E+02 -.312E+02 0.294E+02 0.726E+02 0.184E+01 0.179E+02 -.367E+02 0.163E-01 0.997E-01 -.862E-01 0.301E+02 0.456E+02 -.355E+02 -.312E+02 -.294E+02 0.726E+02 0.184E+01 -.179E+02 -.367E+02 0.163E-01 -.997E-01 -.862E-01 -.301E+02 0.456E+02 0.355E+02 0.312E+02 -.294E+02 -.726E+02 -.184E+01 -.179E+02 0.367E+02 -.163E-01 -.997E-01 0.862E-01 0.438E+02 -.923E+01 -.184E+02 -.604E+02 0.426E+02 0.428E+01 0.156E+02 -.348E+02 0.144E+02 -.108E-01 -.112E+00 0.644E-01 -.438E+02 -.923E+01 0.184E+02 0.604E+02 0.426E+02 -.428E+01 -.156E+02 -.348E+02 -.144E+02 0.108E-01 -.112E+00 -.644E-01 -.438E+02 0.923E+01 0.184E+02 0.604E+02 -.426E+02 -.428E+01 -.156E+02 0.348E+02 -.144E+02 0.108E-01 0.112E+00 -.644E-01 0.438E+02 0.923E+01 -.184E+02 -.604E+02 -.426E+02 0.428E+01 0.156E+02 0.348E+02 0.144E+02 -.108E-01 0.112E+00 0.644E-01 0.198E+02 0.435E+02 -.338E+02 0.134E+02 -.653E+02 0.314E+02 -.332E+02 0.208E+02 0.141E+01 -.113E+00 0.479E-01 0.296E-01 -.198E+02 0.435E+02 0.338E+02 -.134E+02 -.653E+02 -.314E+02 0.332E+02 0.208E+02 -.141E+01 0.113E+00 0.479E-01 -.296E-01 -.198E+02 -.435E+02 0.338E+02 -.134E+02 0.653E+02 -.314E+02 0.332E+02 -.208E+02 -.141E+01 0.113E+00 -.479E-01 -.296E-01 0.198E+02 -.435E+02 -.338E+02 0.134E+02 0.653E+02 0.314E+02 -.332E+02 -.208E+02 0.141E+01 -.113E+00 -.479E-01 0.296E-01 0.173E+02 -.151E+02 0.495E+02 -.815E+01 0.213E+01 -.887E+02 -.888E+01 0.126E+02 0.370E+02 -.915E-01 0.170E-01 0.883E-01 -.173E+02 -.151E+02 -.495E+02 0.815E+01 0.213E+01 0.887E+02 0.888E+01 0.126E+02 -.370E+02 0.915E-01 0.170E-01 -.883E-01 -.173E+02 0.151E+02 -.495E+02 0.815E+01 -.213E+01 0.887E+02 0.888E+01 -.126E+02 -.370E+02 0.915E-01 -.170E-01 -.883E-01 0.173E+02 0.151E+02 0.495E+02 -.815E+01 -.213E+01 -.887E+02 -.888E+01 -.126E+02 0.370E+02 -.915E-01 -.170E-01 0.883E-01 0.222E+02 -.899E+01 -.113E+02 -.654E+01 0.413E+02 0.104E+02 -.188E+02 -.339E+02 0.698E+00 -.119E+00 -.124E+00 -.408E-02 -.222E+02 -.898E+01 0.113E+02 0.654E+01 0.413E+02 -.104E+02 0.188E+02 -.339E+02 -.698E+00 0.119E+00 -.124E+00 0.405E-02 -.222E+02 0.899E+01 0.113E+02 0.654E+01 -.413E+02 -.104E+02 0.188E+02 0.339E+02 -.698E+00 0.119E+00 0.124E+00 0.408E-02 0.222E+02 0.898E+01 -.113E+02 -.654E+01 -.413E+02 0.104E+02 -.188E+02 0.339E+02 0.698E+00 -.119E+00 0.124E+00 -.405E-02 0.252E+02 -.506E+01 -.155E+01 -.158E+02 0.591E+01 0.383E+02 -.943E+01 -.188E+01 -.357E+02 -.364E-01 -.267E-01 -.594E-01 -.252E+02 -.506E+01 0.155E+01 0.158E+02 0.591E+01 -.383E+02 0.943E+01 -.188E+01 0.357E+02 0.364E-01 -.267E-01 0.594E-01 -.252E+02 0.506E+01 0.155E+01 0.158E+02 -.591E+01 -.383E+02 0.943E+01 0.188E+01 0.357E+02 0.364E-01 0.267E-01 0.594E-01 0.252E+02 0.506E+01 -.155E+01 -.158E+02 -.591E+01 0.383E+02 -.943E+01 0.188E+01 -.357E+02 -.364E-01 0.267E-01 -.594E-01 -.366E+02 -.738E+01 -.591E+02 0.433E+02 0.520E+01 0.687E+02 -.495E+01 0.984E+00 -.786E+01 -.349E-02 0.730E-02 0.163E-02 0.366E+02 -.738E+01 0.591E+02 -.433E+02 0.520E+01 -.687E+02 0.495E+01 0.984E+00 0.786E+01 0.349E-02 0.730E-02 -.164E-02 0.366E+02 0.738E+01 0.591E+02 -.433E+02 -.520E+01 -.687E+02 0.495E+01 -.984E+00 0.786E+01 0.349E-02 -.730E-02 -.163E-02 -.366E+02 0.738E+01 -.591E+02 0.433E+02 -.520E+01 0.687E+02 -.495E+01 -.984E+00 -.786E+01 -.349E-02 -.730E-02 0.164E-02 0.180E+02 -.590E+02 -.160E+02 -.228E+02 0.659E+02 0.176E+02 0.396E+01 -.655E+01 -.234E+01 0.597E-02 -.344E-02 0.886E-03 -.180E+02 -.590E+02 0.160E+02 0.228E+02 0.659E+02 -.176E+02 -.396E+01 -.655E+01 0.234E+01 -.597E-02 -.344E-02 -.888E-03 -.180E+02 0.590E+02 0.160E+02 0.228E+02 -.659E+02 -.176E+02 -.396E+01 0.655E+01 0.234E+01 -.597E-02 0.344E-02 -.886E-03 0.180E+02 0.590E+02 -.160E+02 -.228E+02 -.659E+02 0.176E+02 0.396E+01 0.655E+01 -.234E+01 0.597E-02 0.344E-02 0.888E-03 0.210E+02 0.550E+02 -.144E+01 -.250E+02 -.617E+02 0.117E+01 0.306E+01 0.695E+01 -.323E+00 0.446E-02 0.651E-02 0.350E-02 -.210E+02 0.550E+02 0.144E+01 0.250E+02 -.617E+02 -.117E+01 -.306E+01 0.695E+01 0.323E+00 -.446E-02 0.651E-02 -.350E-02 -.210E+02 -.550E+02 0.144E+01 0.250E+02 0.617E+02 -.117E+01 -.306E+01 -.695E+01 0.323E+00 -.446E-02 -.651E-02 -.350E-02 0.210E+02 -.550E+02 -.144E+01 -.250E+02 0.617E+02 0.117E+01 0.306E+01 -.695E+01 -.323E+00 0.446E-02 -.651E-02 0.350E-02 -.433E+02 0.237E+02 -.428E+02 0.523E+02 -.253E+02 0.490E+02 -.707E+01 0.210E+01 -.520E+01 -.716E-02 -.510E-02 0.252E-02 0.433E+02 0.237E+02 0.428E+02 -.523E+02 -.253E+02 -.490E+02 0.707E+01 0.210E+01 0.520E+01 0.716E-02 -.510E-02 -.253E-02 0.433E+02 -.237E+02 0.428E+02 -.523E+02 0.253E+02 -.490E+02 0.707E+01 -.210E+01 0.520E+01 0.716E-02 0.510E-02 -.252E-02 -.433E+02 -.237E+02 -.428E+02 0.523E+02 0.253E+02 0.490E+02 -.707E+01 -.210E+01 -.520E+01 -.716E-02 0.510E-02 0.253E-02 0.284E+02 -.386E+02 -.482E+02 -.316E+02 0.466E+02 0.569E+02 0.278E+01 -.639E+01 -.665E+01 -.495E-02 -.301E-02 -.284E-02 -.284E+02 -.386E+02 0.482E+02 0.316E+02 0.466E+02 -.569E+02 -.278E+01 -.639E+01 0.665E+01 0.495E-02 -.301E-02 0.284E-02 -.284E+02 0.386E+02 0.482E+02 0.316E+02 -.466E+02 -.569E+02 -.278E+01 0.639E+01 0.665E+01 0.495E-02 0.301E-02 0.284E-02 0.284E+02 0.386E+02 -.482E+02 -.316E+02 -.466E+02 0.569E+02 0.278E+01 0.639E+01 -.665E+01 -.495E-02 0.301E-02 -.284E-02 0.627E+02 0.141E+02 0.277E+02 -.701E+02 -.157E+02 -.336E+02 0.689E+01 0.119E+01 0.508E+01 -.107E-02 0.317E-02 0.764E-02 -.627E+02 0.141E+02 -.277E+02 0.701E+02 -.157E+02 0.336E+02 -.689E+01 0.119E+01 -.508E+01 0.107E-02 0.317E-02 -.764E-02 -.627E+02 -.141E+02 -.277E+02 0.701E+02 0.157E+02 0.336E+02 -.689E+01 -.119E+01 -.508E+01 0.107E-02 -.317E-02 -.764E-02 0.627E+02 -.141E+02 0.277E+02 -.701E+02 0.157E+02 -.336E+02 0.689E+01 -.119E+01 0.508E+01 -.107E-02 -.317E-02 0.764E-02 0.479E+02 0.240E+02 -.435E+02 -.563E+02 -.283E+02 0.516E+02 0.647E+01 0.313E+01 -.635E+01 -.775E-03 0.212E-02 -.527E-02 -.479E+02 0.240E+02 0.435E+02 0.563E+02 -.283E+02 -.516E+02 -.647E+01 0.313E+01 0.635E+01 0.775E-03 0.212E-02 0.526E-02 -.479E+02 -.240E+02 0.435E+02 0.563E+02 0.283E+02 -.516E+02 -.647E+01 -.313E+01 0.635E+01 0.775E-03 -.212E-02 0.527E-02 0.479E+02 -.240E+02 -.435E+02 -.563E+02 0.283E+02 0.516E+02 0.647E+01 -.313E+01 -.635E+01 -.775E-03 -.212E-02 -.526E-02 -.178E+02 -.583E+02 -.245E+02 0.224E+02 0.680E+02 0.296E+02 -.326E+01 -.758E+01 -.420E+01 -.801E-02 -.114E-02 -.489E-03 0.178E+02 -.583E+02 0.245E+02 -.224E+02 0.680E+02 -.296E+02 0.326E+01 -.758E+01 0.420E+01 0.801E-02 -.114E-02 0.484E-03 0.178E+02 0.583E+02 0.245E+02 -.224E+02 -.680E+02 -.296E+02 0.326E+01 0.758E+01 0.420E+01 0.801E-02 0.114E-02 0.489E-03 -.178E+02 0.583E+02 -.245E+02 0.224E+02 -.680E+02 0.296E+02 -.326E+01 0.758E+01 -.420E+01 -.801E-02 0.114E-02 -.484E-03 -.457E+01 0.602E+02 -.237E+02 0.764E+01 -.682E+02 0.281E+02 -.168E+01 0.744E+01 -.352E+01 -.104E-01 0.643E-02 -.903E-02 0.457E+01 0.602E+02 0.237E+02 -.764E+01 -.682E+02 -.281E+02 0.168E+01 0.744E+01 0.352E+01 0.104E-01 0.643E-02 0.903E-02 0.457E+01 -.602E+02 0.237E+02 -.764E+01 0.682E+02 -.281E+02 0.168E+01 -.744E+01 0.352E+01 0.104E-01 -.643E-02 0.903E-02 -.457E+01 -.602E+02 -.237E+02 0.764E+01 0.682E+02 0.281E+02 -.168E+01 -.744E+01 -.352E+01 -.104E-01 -.643E-02 -.903E-02 0.608E+02 0.187E+02 0.153E+02 -.663E+02 -.194E+02 -.173E+02 0.646E+01 0.201E+01 0.192E+01 0.599E-02 -.263E-02 0.506E-03 -.608E+02 0.187E+02 -.153E+02 0.663E+02 -.194E+02 0.173E+02 -.646E+01 0.201E+01 -.192E+01 -.599E-02 -.263E-02 -.511E-03 -.608E+02 -.187E+02 -.153E+02 0.663E+02 0.194E+02 0.173E+02 -.646E+01 -.201E+01 -.192E+01 -.599E-02 0.263E-02 -.506E-03 0.608E+02 -.187E+02 0.153E+02 -.663E+02 0.194E+02 -.173E+02 0.646E+01 -.201E+01 0.192E+01 0.599E-02 0.263E-02 0.511E-03 0.177E+02 0.470E+02 0.407E+02 -.196E+02 -.557E+02 -.457E+02 0.182E+01 0.730E+01 0.456E+01 0.982E-03 0.788E-02 0.588E-02 -.177E+02 0.470E+02 -.407E+02 0.196E+02 -.557E+02 0.457E+02 -.182E+01 0.730E+01 -.456E+01 -.981E-03 0.788E-02 -.588E-02 -.177E+02 -.470E+02 -.407E+02 0.196E+02 0.557E+02 0.457E+02 -.182E+01 -.730E+01 -.456E+01 -.982E-03 -.788E-02 -.588E-02 0.177E+02 -.470E+02 0.407E+02 -.196E+02 0.557E+02 -.457E+02 0.182E+01 -.730E+01 0.456E+01 0.981E-03 -.788E-02 0.588E-02 0.173E+02 -.460E+02 0.471E+02 -.192E+02 0.557E+02 -.545E+02 0.162E+01 -.735E+01 0.594E+01 -.125E-02 -.875E-02 0.443E-02 -.173E+02 -.460E+02 -.471E+02 0.192E+02 0.557E+02 0.545E+02 -.162E+01 -.735E+01 -.594E+01 0.125E-02 -.875E-02 -.443E-02 -.173E+02 0.460E+02 -.471E+02 0.192E+02 -.557E+02 0.545E+02 -.162E+01 0.735E+01 -.594E+01 0.125E-02 0.875E-02 -.443E-02 0.173E+02 0.460E+02 0.471E+02 -.192E+02 -.557E+02 -.545E+02 0.162E+01 0.735E+01 0.594E+01 -.125E-02 0.875E-02 0.443E-02 ----------------------------------------------------------------------------------------------- 0.800E-10 0.143E-10 -.678E-10 0.128E-12 0.213E-13 0.362E-12 0.777E-14 0.888E-15 -.888E-14 -.574E-11 0.105E-11 0.171E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 -1.84500 0.00000 12.03603 -0.000000 0.000000 -0.000000 4.09021 3.17430 6.02485 -0.000000 0.838488 -0.000000 7.25792 0.43993 18.06771 0.000000 -0.838488 -0.000000 8.25877 3.22852 2.97284 -0.164038 -0.119247 0.353392 9.94706 3.22852 9.09052 0.164038 -0.119247 -0.353392 3.08936 0.38571 21.11971 0.164038 0.119247 -0.353392 1.40107 0.38571 15.00204 -0.164038 0.119247 0.353392 2.25256 0.67921 3.27869 -0.350765 0.395089 0.231598 5.92786 0.67921 8.77101 0.350765 0.395089 -0.231598 9.09557 2.93502 20.81387 0.350765 -0.395089 -0.231598 5.42027 2.93502 15.32155 -0.350765 -0.395089 0.231598 9.30059 3.18915 4.02462 0.378539 -0.073631 0.302145 8.90524 3.18915 8.03874 -0.378539 -0.073631 -0.302145 2.04754 0.42508 20.06794 -0.378539 0.073631 -0.302145 2.44289 0.42508 16.05381 0.378539 0.073631 0.302145 8.87617 3.53306 1.65405 0.557924 0.180267 -0.655883 9.32966 3.53306 10.40931 -0.557924 0.180267 0.655883 2.47196 0.08117 22.43851 -0.557924 -0.180267 0.655883 2.01847 0.08117 13.68324 0.557924 -0.180267 -0.655883 7.57352 1.90774 2.87880 -0.216004 -0.256378 -0.059211 10.63232 1.90774 9.18457 0.216004 -0.256378 0.059211 3.77461 1.70649 21.21376 0.216004 0.256378 0.059211 0.71581 1.70649 14.90799 -0.216004 0.256378 -0.059211 10.73852 1.48131 1.07559 -0.710213 1.718867 -0.312429 7.46732 1.48131 10.98777 0.710213 1.718867 0.312429 0.60961 2.13292 23.01697 0.710213 -1.718867 0.312429 3.88081 2.13292 13.10478 -0.710213 -1.718867 -0.312429 5.11426 2.45285 1.59548 -0.991815 -1.535765 0.359053 3.06616 2.45285 10.45422 0.991815 -1.535765 -0.359053 6.23387 1.16138 22.49708 0.991815 1.535765 -0.359053 8.28197 1.16138 13.63834 -0.991815 1.535765 0.359053 8.14388 0.33027 0.53049 -0.170776 -0.946161 -0.995045 0.03654 0.33027 11.51921 0.170776 -0.946161 0.995045 -1.80845 -0.33027 23.55523 0.170776 0.946161 0.995045 6.29888 -0.33027 12.56652 -0.170776 0.946161 -0.995045 7.87783 1.02207 6.72149 0.160019 -0.337184 -2.114306 10.32801 1.02207 5.34187 -0.160019 -0.337184 2.114306 3.47030 2.59216 17.37106 -0.160019 0.337184 2.114306 1.02012 2.59216 18.75069 0.160019 0.337184 -2.114306 2.90660 1.85752 6.76921 -3.254142 -1.705329 -0.176220 5.27382 1.85752 5.28049 3.254142 -1.705329 0.176220 8.44153 1.75671 17.32335 3.254142 1.705329 0.176220 6.07431 1.75671 18.81207 -3.254142 1.705329 -0.176220 12.99274 3.20310 4.40571 -0.069646 -1.052672 1.035678 5.21310 3.20310 7.65765 0.069646 -1.052672 -1.035678 -1.64461 0.41113 19.68685 0.069646 1.052672 -1.035678 6.13503 0.41113 16.43490 -0.069646 1.052672 1.035678 1.20855 1.38218 1.85778 1.764151 -1.229143 1.655866 6.97187 1.38218 10.19192 -1.764151 -1.229143 -1.655866 0.11417 2.23205 22.22111 -1.764151 1.229143 -1.655866 4.37626 2.23205 13.90064 1.764151 1.229143 1.655866 10.25042 2.28283 1.36976 -0.863699 0.315894 -0.810778 7.95541 2.28283 10.69360 0.863699 0.315894 0.810778 1.09771 1.33140 22.72279 0.863699 -0.315894 0.810778 3.39272 1.33140 13.39896 -0.863699 -0.315894 -0.810778 4.71959 1.53874 1.63769 -0.871158 0.300122 -0.616236 3.46083 1.53874 10.41201 0.871158 0.300122 0.616236 6.62854 2.07549 22.45487 0.871158 -0.300122 0.616236 7.88730 2.07549 13.68055 -0.871158 -0.300122 -0.616236 5.86417 2.22944 2.13692 1.897386 0.515198 0.991300 2.31625 2.22944 9.91277 -1.897386 0.515198 -0.991300 5.48396 1.38479 21.95563 -1.897386 -0.515198 -0.991300 9.03188 1.38479 14.17979 1.897386 -0.515198 0.991300 7.86205 0.95539 1.16652 -0.359966 1.682594 2.048933 0.31837 0.95539 10.88318 0.359966 1.682594 -2.048933 3.48608 2.65884 22.92604 0.359966 -1.682594 -2.048933 11.02976 2.65884 13.20938 -0.359966 -1.682594 2.048933 7.36752 0.21213 -0.03193 -0.448631 -0.402175 -0.848429 0.81290 0.21213 12.08163 0.448631 -0.402175 0.848429 7.67060 3.40210 0.05243 0.448631 0.402175 0.848429 10.53523 3.40210 12.01093 -0.448631 0.402175 -0.848429 7.24847 0.72148 7.34790 -1.933788 -1.203161 1.720044 0.93195 0.72148 4.70179 1.933788 -1.203161 -1.720044 4.09966 2.89275 16.74466 1.933788 1.203161 -1.720044 10.41618 2.89275 19.39076 -1.933788 1.203161 1.720044 8.20647 1.79309 7.15900 1.270053 2.086119 0.840412 9.99937 1.79309 4.90436 -1.270053 2.086119 -0.840412 3.14166 1.82114 16.93355 -1.270053 -2.086119 -0.840412 1.34876 1.82114 19.18820 1.270053 -2.086119 0.840412 3.10275 0.99604 7.17366 1.392058 -0.525952 0.848136 5.07767 0.99604 4.87604 -1.392058 -0.525952 -0.848136 8.24538 2.61819 16.91890 -1.392058 0.525952 -0.848136 6.27046 2.61819 19.21652 1.392058 0.525952 0.848136 1.97039 1.56587 6.48311 0.994673 1.303703 -0.093307 6.21003 1.56587 5.56658 -0.994673 1.303703 0.093307 -0.64767 2.04836 17.59578 -0.994673 -1.303703 0.093307 5.13810 2.04836 18.52597 0.994673 -1.303703 -0.093307 2.76695 2.41427 3.88313 -0.121801 -1.330044 -0.427441 5.41346 2.41427 8.16657 0.121801 -1.330044 0.427441 -1.44424 1.19996 20.19576 0.121801 1.330044 0.427441 5.93467 1.19996 15.92599 -0.121801 1.330044 -0.427441 7.81971 0.29878 3.80927 -0.206540 2.318768 -1.369428 0.36071 0.29878 8.24043 0.206540 2.318768 1.369428 3.52842 3.31545 20.28329 0.206540 -2.318768 1.369428 10.98742 3.31545 15.85213 -0.206540 -2.318768 -1.369428 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.6646001960 eV energy without entropy= -506.6646001960 energy(sigma->0) = -506.66460020 d Force = 0.9989450E+00[-0.119E+01, 0.319E+01] d Energy = 0.9841448E+00 0.148E-01 d Force =-0.1135226E+03[-0.125E+03,-0.102E+03] d Ewald =-0.8087214E+02-0.327E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2226983E+00 (-0.1540438E+01) number of electron 319.9999968 magnetization augmentation part 24.6329247 magnetization free energy = -0.501188063310E+03 energy without entropy= -0.501188063310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2826027E-01 (-0.4184613E-01) number of electron 319.9999968 magnetization augmentation part 24.5879393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 free energy = -0.501216323579E+03 energy without entropy= -0.501216323579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6991546E-02 (-0.1089034E-02) number of electron 319.9999968 magnetization augmentation part 24.5764165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 1.1010 1.8397 free energy = -0.501209332033E+03 energy without entropy= -0.501209332033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1293736E-02 (-0.5901489E-03) number of electron 319.9999968 magnetization augmentation part 24.5791680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 2.1591 1.0089 1.0089 free energy = -0.501208038296E+03 energy without entropy= -0.501208038296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4618614E-04 (-0.7358021E-04) number of electron 319.9999968 magnetization augmentation part 24.5791680 magnetization free energy = -0.501208084482E+03 energy without entropy= -0.501208084482E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5926 2 -38.5926 3 -38.9576 4 -38.9576 5 -95.4310 6 -95.4310 7 -95.4310 8 -95.4310 9 -75.0766 10 -75.0766 11 -75.0766 12 -75.0766 13 -75.0255 14 -75.0255 15 -75.0255 16 -75.0255 17 -75.1315 18 -75.1315 19 -75.1315 20 -75.1315 21 -75.0367 22 -75.0367 23 -75.0367 24 -75.0367 25 -75.6757 26 -75.6757 27 -75.6757 28 -75.6757 29 -75.4393 30 -75.4393 31 -75.4393 32 -75.4393 33 -75.7569 34 -75.7569 35 -75.7569 36 -75.7569 37 -76.1505 38 -76.1505 39 -76.1505 40 -76.1505 41 -75.9157 42 -75.9157 43 -75.9157 44 -75.9157 45 -75.8482 46 -75.8482 47 -75.8482 48 -75.8482 49 -39.6318 50 -39.6318 51 -39.6318 52 -39.6318 53 -39.0560 54 -39.0559 55 -39.0560 56 -39.0559 57 -38.6677 58 -38.6677 59 -38.6677 60 -38.6677 61 -39.3410 62 -39.3412 63 -39.3410 64 -39.3412 65 -39.7479 66 -39.7479 67 -39.7479 68 -39.7479 69 -39.3294 70 -39.3294 71 -39.3294 72 -39.3294 73 -39.9524 74 -39.9524 75 -39.9524 76 -39.9524 77 -39.7859 78 -39.7859 79 -39.7859 80 -39.7859 81 -39.3118 82 -39.3118 83 -39.3118 84 -39.3118 85 -39.0643 86 -39.0643 87 -39.0643 88 -39.0643 89 -39.4479 90 -39.4479 91 -39.4479 92 -39.4479 93 -39.7697 94 -39.7697 95 -39.7697 96 -39.7697 E-fermi : -1.0955 XC(G=0): -8.2090 alpha+bet : -6.6532 Fermi energy: -1.0954654844 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8680 2.00000 2 -23.8668 2.00000 3 -23.8657 2.00000 4 -23.8645 2.00000 5 -21.3197 2.00000 6 -21.3193 2.00000 7 -21.1121 2.00000 8 -21.1114 2.00000 9 -20.8800 2.00000 10 -20.8792 2.00000 11 -20.7760 2.00000 12 -20.7740 2.00000 13 -20.7604 2.00000 14 -20.7582 2.00000 15 -20.6229 2.00000 16 -20.6227 2.00000 17 -20.5764 2.00000 18 -20.5754 2.00000 19 -20.4982 2.00000 20 -20.4981 2.00000 21 -20.4706 2.00000 22 -20.4699 2.00000 23 -20.4137 2.00000 24 -20.4137 2.00000 25 -20.2796 2.00000 26 -20.2796 2.00000 27 -20.2264 2.00000 28 -20.2264 2.00000 29 -19.6342 2.00000 30 -19.6310 2.00000 31 -19.6301 2.00000 32 -19.6272 2.00000 33 -19.6039 2.00000 34 -19.6034 2.00000 35 -19.6015 2.00000 36 -19.6003 2.00000 37 -19.5676 2.00000 38 -19.5671 2.00000 39 -19.5658 2.00000 40 -19.5648 2.00000 41 -9.6251 2.00000 42 -9.5926 2.00000 43 -9.5813 2.00000 44 -9.5471 2.00000 45 -8.8886 2.00000 46 -8.8845 2.00000 47 -8.7177 2.00000 48 -8.7173 2.00000 49 -8.5920 2.00000 50 -8.5873 2.00000 51 -8.5784 2.00000 52 -8.5572 2.00000 53 -8.3915 2.00000 54 -8.3789 2.00000 55 -8.3460 2.00000 56 -8.3437 2.00000 57 -8.0897 2.00000 58 -8.0758 2.00000 59 -7.9385 2.00000 60 -7.9218 2.00000 61 -7.6497 2.00000 62 -7.6403 2.00000 63 -7.5711 2.00000 64 -7.5553 2.00000 65 -7.4572 2.00000 66 -7.4442 2.00000 67 -7.4405 2.00000 68 -7.4113 2.00000 69 -7.2685 2.00000 70 -7.2488 2.00000 71 -7.1021 2.00000 72 -7.0674 2.00000 73 -7.0176 2.00000 74 -7.0108 2.00000 75 -6.9112 2.00000 76 -6.8943 2.00000 77 -6.8482 2.00000 78 -6.7687 2.00000 79 -6.7016 2.00000 80 -6.6213 2.00000 81 -6.3742 2.00000 82 -6.3618 2.00000 83 -6.3435 2.00000 84 -6.2898 2.00000 85 -6.1678 2.00000 86 -6.1388 2.00000 87 -6.0546 2.00000 88 -6.0355 2.00000 89 -5.9134 2.00000 90 -5.8285 2.00000 91 -5.7794 2.00000 92 -5.7470 2.00000 93 -5.7127 2.00000 94 -5.6609 2.00000 95 -5.2665 2.00000 96 -5.2580 2.00000 97 -5.2420 2.00000 98 -5.2247 2.00000 99 -5.1961 2.00000 100 -5.1606 2.00000 101 -5.1255 2.00000 102 -5.0914 2.00000 103 -5.0731 2.00000 104 -5.0216 2.00000 105 -3.8492 2.00000 106 -3.8381 2.00000 107 -3.7139 2.00000 108 -3.7128 2.00000 109 -3.6706 2.00000 110 -3.6596 2.00000 111 -3.6578 2.00000 112 -3.6578 2.00000 113 -3.6132 2.00000 114 -3.5402 2.00000 115 -3.5205 2.00000 116 -3.4911 2.00000 117 -3.4456 2.00000 118 -3.3834 2.00000 119 -3.3464 2.00000 120 -3.2849 2.00000 121 -3.2811 2.00000 122 -3.2744 2.00000 123 -3.2656 2.00000 124 -3.2464 2.00000 125 -3.2370 2.00000 126 -3.2362 2.00000 127 -3.2185 2.00000 128 -3.2127 2.00000 129 -3.1422 2.00000 130 -3.1408 2.00000 131 -2.8447 2.00000 132 -2.8422 2.00000 133 -2.7286 2.00000 134 -2.7175 2.00000 135 -2.6727 2.00000 136 -2.6717 2.00000 137 -2.5864 2.00000 138 -2.5531 2.00000 139 -2.5343 2.00000 140 -2.5029 2.00000 141 -2.4763 2.00000 142 -2.4609 2.00000 143 -2.3977 2.00000 144 -2.3897 2.00000 145 -2.2186 2.00000 146 -2.2002 2.00000 147 -1.9528 2.00000 148 -1.9429 2.00000 149 -1.5230 2.00000 150 -1.5117 2.00000 151 -1.5044 2.00000 152 -1.4989 2.00000 153 -1.4679 2.00000 154 -1.4589 2.00000 155 -1.4550 2.00000 156 -1.4528 2.00000 157 -1.4439 2.00000 158 -1.4236 2.00000 159 -1.4179 2.00000 160 -1.3841 2.00000 161 3.5969 0.00000 162 3.9633 0.00000 163 4.0841 0.00000 164 4.8682 0.00000 165 5.2154 0.00000 166 5.8981 0.00000 167 6.4413 0.00000 168 6.7094 0.00000 169 6.8171 0.00000 170 6.8713 0.00000 171 6.9693 0.00000 172 7.0051 0.00000 173 7.2038 0.00000 174 7.2335 0.00000 175 7.2353 0.00000 176 7.2659 0.00000 177 7.4237 0.00000 178 7.4564 0.00000 179 7.4615 0.00000 180 7.5019 0.00000 181 7.6669 0.00000 182 7.7701 0.00000 183 7.8120 0.00000 184 7.9363 0.00000 185 7.9683 0.00000 186 8.0293 0.00000 187 8.0545 0.00000 188 8.1294 0.00000 189 8.1451 0.00000 190 8.2507 0.00000 191 8.2999 0.00000 192 8.3320 0.00000 193 8.4512 0.00000 194 8.5724 0.00000 195 8.6295 0.00000 196 8.6295 0.00000 197 8.6795 0.00000 198 8.7058 0.00000 199 8.8215 0.00000 200 9.0111 0.00000 201 9.0563 0.00000 202 9.0649 0.00000 203 9.1418 0.00000 204 9.1583 0.00000 205 9.2837 0.00000 206 9.3378 0.00000 207 9.3843 0.00000 208 9.5087 0.00000 209 9.5240 0.00000 210 9.6113 0.00000 211 9.6473 0.00000 212 9.6798 0.00000 213 9.7438 0.00000 214 9.8123 0.00000 215 9.8904 0.00000 216 10.0304 0.00000 217 10.0534 0.00000 218 10.1076 0.00000 219 10.1469 0.00000 220 10.1951 0.00000 221 10.2552 0.00000 222 10.2959 0.00000 223 10.3034 0.00000 224 10.4967 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8629 2.00000 2 -23.8618 2.00000 3 -23.8612 2.00000 4 -23.8597 2.00000 5 -21.3003 2.00000 6 -21.3002 2.00000 7 -21.1276 2.00000 8 -21.1272 2.00000 9 -20.8590 2.00000 10 -20.8492 2.00000 11 -20.8065 2.00000 12 -20.8004 2.00000 13 -20.7723 2.00000 14 -20.7640 2.00000 15 -20.6616 2.00000 16 -20.6469 2.00000 17 -20.6041 2.00000 18 -20.5604 2.00000 19 -20.5150 2.00000 20 -20.4915 2.00000 21 -20.4865 2.00000 22 -20.4851 2.00000 23 -20.4092 2.00000 24 -20.4087 2.00000 25 -20.3078 2.00000 26 -20.2828 2.00000 27 -20.2697 2.00000 28 -20.2468 2.00000 29 -19.6329 2.00000 30 -19.6282 2.00000 31 -19.6230 2.00000 32 -19.6184 2.00000 33 -19.5955 2.00000 34 -19.5944 2.00000 35 -19.5684 2.00000 36 -19.5657 2.00000 37 -19.5569 2.00000 38 -19.5545 2.00000 39 -19.5247 2.00000 40 -19.5180 2.00000 41 -9.8169 2.00000 42 -9.7771 2.00000 43 -9.7257 2.00000 44 -9.6795 2.00000 45 -8.8092 2.00000 46 -8.7977 2.00000 47 -8.6297 2.00000 48 -8.6086 2.00000 49 -8.5803 2.00000 50 -8.5401 2.00000 51 -8.4776 2.00000 52 -8.4349 2.00000 53 -8.3804 2.00000 54 -8.3329 2.00000 55 -8.2565 2.00000 56 -8.2078 2.00000 57 -7.9964 2.00000 58 -7.9630 2.00000 59 -7.8950 2.00000 60 -7.8575 2.00000 61 -7.7194 2.00000 62 -7.6861 2.00000 63 -7.6633 2.00000 64 -7.6073 2.00000 65 -7.5794 2.00000 66 -7.5002 2.00000 67 -7.4432 2.00000 68 -7.4091 2.00000 69 -7.2776 2.00000 70 -7.2679 2.00000 71 -7.1250 2.00000 72 -7.0473 2.00000 73 -6.9207 2.00000 74 -6.8964 2.00000 75 -6.8152 2.00000 76 -6.7880 2.00000 77 -6.7556 2.00000 78 -6.7130 2.00000 79 -6.6257 2.00000 80 -6.5845 2.00000 81 -6.5734 2.00000 82 -6.5217 2.00000 83 -6.4711 2.00000 84 -6.4011 2.00000 85 -6.1646 2.00000 86 -6.1449 2.00000 87 -5.9778 2.00000 88 -5.8512 2.00000 89 -5.8272 2.00000 90 -5.8056 2.00000 91 -5.7714 2.00000 92 -5.7305 2.00000 93 -5.7066 2.00000 94 -5.6614 2.00000 95 -5.3381 2.00000 96 -5.3091 2.00000 97 -5.2794 2.00000 98 -5.2731 2.00000 99 -5.2083 2.00000 100 -5.2032 2.00000 101 -5.1231 2.00000 102 -5.1109 2.00000 103 -5.0619 2.00000 104 -4.9945 2.00000 105 -3.8878 2.00000 106 -3.8517 2.00000 107 -3.8121 2.00000 108 -3.7969 2.00000 109 -3.7688 2.00000 110 -3.7515 2.00000 111 -3.6763 2.00000 112 -3.6513 2.00000 113 -3.6194 2.00000 114 -3.5664 2.00000 115 -3.5583 2.00000 116 -3.5485 2.00000 117 -3.4611 2.00000 118 -3.4527 2.00000 119 -3.4086 2.00000 120 -3.3701 2.00000 121 -3.3242 2.00000 122 -3.2867 2.00000 123 -3.2765 2.00000 124 -3.2641 2.00000 125 -3.2401 2.00000 126 -3.2238 2.00000 127 -3.1422 2.00000 128 -3.1357 2.00000 129 -3.0847 2.00000 130 -3.0708 2.00000 131 -2.8897 2.00000 132 -2.8827 2.00000 133 -2.7597 2.00000 134 -2.7201 2.00000 135 -2.7005 2.00000 136 -2.6748 2.00000 137 -2.6217 2.00000 138 -2.5750 2.00000 139 -2.5364 2.00000 140 -2.5233 2.00000 141 -2.4759 2.00000 142 -2.4381 2.00000 143 -2.4215 2.00000 144 -2.3968 2.00000 145 -2.2381 2.00000 146 -2.2071 2.00000 147 -2.0076 2.00000 148 -1.8805 2.00000 149 -1.5417 2.00000 150 -1.5322 2.00000 151 -1.5131 2.00000 152 -1.5025 2.00000 153 -1.4817 2.00000 154 -1.4745 2.00000 155 -1.4722 2.00000 156 -1.4546 2.00000 157 -1.4355 2.00000 158 -1.4161 2.00000 159 -1.3897 2.00000 160 -1.3837 2.00000 161 4.3650 0.00000 162 4.5942 0.00000 163 4.8033 0.00000 164 5.3348 0.00000 165 5.6639 0.00000 166 5.9091 0.00000 167 5.9581 0.00000 168 6.0827 0.00000 169 6.4411 0.00000 170 6.5653 0.00000 171 6.6974 0.00000 172 6.7780 0.00000 173 7.0970 0.00000 174 7.1553 0.00000 175 7.2687 0.00000 176 7.4389 0.00000 177 7.4758 0.00000 178 7.5263 0.00000 179 7.5856 0.00000 180 7.6281 0.00000 181 7.6837 0.00000 182 7.7274 0.00000 183 7.7895 0.00000 184 7.7944 0.00000 185 7.8647 0.00000 186 7.9158 0.00000 187 7.9874 0.00000 188 8.0128 0.00000 189 8.0536 0.00000 190 8.0863 0.00000 191 8.2035 0.00000 192 8.2668 0.00000 193 8.3893 0.00000 194 8.4573 0.00000 195 8.5374 0.00000 196 8.5787 0.00000 197 8.6104 0.00000 198 8.6501 0.00000 199 8.7518 0.00000 200 8.8727 0.00000 201 8.9011 0.00000 202 9.0319 0.00000 203 9.1276 0.00000 204 9.1532 0.00000 205 9.2371 0.00000 206 9.3302 0.00000 207 9.3871 0.00000 208 9.4625 0.00000 209 9.4932 0.00000 210 9.5252 0.00000 211 9.6715 0.00000 212 9.7375 0.00000 213 9.8412 0.00000 214 9.8939 0.00000 215 9.9668 0.00000 216 10.0277 0.00000 217 10.1117 0.00000 218 10.1637 0.00000 219 10.1937 0.00000 220 10.2089 0.00000 221 10.3049 0.00000 222 10.3489 0.00000 223 10.4114 0.00000 224 10.4187 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -23.8609 2.00000 2 -23.8601 2.00000 3 -23.8594 2.00000 4 -23.8587 2.00000 5 -21.2927 2.00000 6 -21.2926 2.00000 7 -21.1331 2.00000 8 -21.1329 2.00000 9 -20.8492 2.00000 10 -20.8441 2.00000 11 -20.8136 2.00000 12 -20.8000 2.00000 13 -20.7802 2.00000 14 -20.7709 2.00000 15 -20.6601 2.00000 16 -20.6579 2.00000 17 -20.5998 2.00000 18 -20.5971 2.00000 19 -20.5072 2.00000 20 -20.5010 2.00000 21 -20.4916 2.00000 22 -20.4874 2.00000 23 -20.4060 2.00000 24 -20.4047 2.00000 25 -20.2976 2.00000 26 -20.2967 2.00000 27 -20.2683 2.00000 28 -20.2681 2.00000 29 -19.6325 2.00000 30 -19.6307 2.00000 31 -19.6197 2.00000 32 -19.6183 2.00000 33 -19.5803 2.00000 34 -19.5787 2.00000 35 -19.5763 2.00000 36 -19.5749 2.00000 37 -19.5288 2.00000 38 -19.5277 2.00000 39 -19.5221 2.00000 40 -19.5211 2.00000 41 -9.8222 2.00000 42 -9.8182 2.00000 43 -9.7732 2.00000 44 -9.7688 2.00000 45 -8.7792 2.00000 46 -8.7649 2.00000 47 -8.6252 2.00000 48 -8.5822 2.00000 49 -8.5737 2.00000 50 -8.5300 2.00000 51 -8.5043 2.00000 52 -8.4080 2.00000 53 -8.3276 2.00000 54 -8.2970 2.00000 55 -8.2376 2.00000 56 -8.1557 2.00000 57 -7.9988 2.00000 58 -7.9973 2.00000 59 -7.8696 2.00000 60 -7.8563 2.00000 61 -7.6969 2.00000 62 -7.6776 2.00000 63 -7.6412 2.00000 64 -7.6308 2.00000 65 -7.5179 2.00000 66 -7.4780 2.00000 67 -7.4332 2.00000 68 -7.3759 2.00000 69 -7.2814 2.00000 70 -7.2628 2.00000 71 -7.1262 2.00000 72 -7.1128 2.00000 73 -6.9593 2.00000 74 -6.9283 2.00000 75 -6.8669 2.00000 76 -6.8337 2.00000 77 -6.7150 2.00000 78 -6.6583 2.00000 79 -6.6412 2.00000 80 -6.5925 2.00000 81 -6.5352 2.00000 82 -6.5272 2.00000 83 -6.4218 2.00000 84 -6.3950 2.00000 85 -6.1730 2.00000 86 -6.1549 2.00000 87 -5.9719 2.00000 88 -5.9314 2.00000 89 -5.8062 2.00000 90 -5.7376 2.00000 91 -5.7345 2.00000 92 -5.7226 2.00000 93 -5.7035 2.00000 94 -5.6894 2.00000 95 -5.3664 2.00000 96 -5.3459 2.00000 97 -5.2699 2.00000 98 -5.2228 2.00000 99 -5.2190 2.00000 100 -5.1823 2.00000 101 -5.1802 2.00000 102 -5.1674 2.00000 103 -4.9965 2.00000 104 -4.9958 2.00000 105 -3.9184 2.00000 106 -3.8714 2.00000 107 -3.8497 2.00000 108 -3.7892 2.00000 109 -3.7838 2.00000 110 -3.7707 2.00000 111 -3.7306 2.00000 112 -3.6954 2.00000 113 -3.6557 2.00000 114 -3.6025 2.00000 115 -3.5574 2.00000 116 -3.5240 2.00000 117 -3.4788 2.00000 118 -3.4515 2.00000 119 -3.3720 2.00000 120 -3.3360 2.00000 121 -3.3332 2.00000 122 -3.3057 2.00000 123 -3.2771 2.00000 124 -3.2720 2.00000 125 -3.2607 2.00000 126 -3.2349 2.00000 127 -3.1438 2.00000 128 -3.1217 2.00000 129 -3.0491 2.00000 130 -3.0465 2.00000 131 -2.9118 2.00000 132 -2.9074 2.00000 133 -2.7769 2.00000 134 -2.7698 2.00000 135 -2.6795 2.00000 136 -2.6643 2.00000 137 -2.5982 2.00000 138 -2.5527 2.00000 139 -2.5506 2.00000 140 -2.5068 2.00000 141 -2.4673 2.00000 142 -2.4594 2.00000 143 -2.4115 2.00000 144 -2.4098 2.00000 145 -2.2576 2.00000 146 -2.2465 2.00000 147 -1.9339 2.00000 148 -1.9297 2.00000 149 -1.5584 2.00000 150 -1.5464 2.00000 151 -1.5101 2.00000 152 -1.5055 2.00000 153 -1.4903 2.00000 154 -1.4781 2.00000 155 -1.4727 2.00000 156 -1.4598 2.00000 157 -1.4267 2.00000 158 -1.4014 2.00000 159 -1.3951 2.00000 160 -1.3762 2.00000 161 4.6623 0.00000 162 4.9079 0.00000 163 5.0527 0.00000 164 5.6369 0.00000 165 5.7857 0.00000 166 5.9697 0.00000 167 6.0504 0.00000 168 6.1614 0.00000 169 6.4391 0.00000 170 6.4696 0.00000 171 6.6124 0.00000 172 6.7386 0.00000 173 6.8511 0.00000 174 6.9304 0.00000 175 7.0558 0.00000 176 7.1105 0.00000 177 7.1842 0.00000 178 7.3803 0.00000 179 7.4438 0.00000 180 7.5279 0.00000 181 7.5854 0.00000 182 7.6040 0.00000 183 7.7714 0.00000 184 7.8148 0.00000 185 7.8174 0.00000 186 7.8611 0.00000 187 7.8783 0.00000 188 7.9648 0.00000 189 8.0499 0.00000 190 8.0845 0.00000 191 8.2243 0.00000 192 8.3764 0.00000 193 8.4058 0.00000 194 8.4084 0.00000 195 8.5307 0.00000 196 8.5605 0.00000 197 8.6370 0.00000 198 8.6401 0.00000 199 8.7190 0.00000 200 8.9668 0.00000 201 8.9841 0.00000 202 9.1380 0.00000 203 9.1917 0.00000 204 9.3145 0.00000 205 9.4113 0.00000 206 9.4131 0.00000 207 9.5188 0.00000 208 9.5286 0.00000 209 9.5528 0.00000 210 9.6078 0.00000 211 9.7411 0.00000 212 9.8365 0.00000 213 9.9086 0.00000 214 9.9461 0.00000 215 10.0212 0.00000 216 10.0820 0.00000 217 10.0885 0.00000 218 10.1406 0.00000 219 10.1411 0.00000 220 10.2052 0.00000 221 10.2990 0.00000 222 10.3315 0.00000 223 10.3361 0.00000 224 10.4333 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8646 2.00000 2 -23.8637 2.00000 3 -23.8626 2.00000 4 -23.8615 2.00000 5 -21.3062 2.00000 6 -21.3061 2.00000 7 -21.1235 2.00000 8 -21.1232 2.00000 9 -20.8650 2.00000 10 -20.8609 2.00000 11 -20.7908 2.00000 12 -20.7892 2.00000 13 -20.7640 2.00000 14 -20.7610 2.00000 15 -20.6437 2.00000 16 -20.6359 2.00000 17 -20.5962 2.00000 18 -20.5687 2.00000 19 -20.5135 2.00000 20 -20.4980 2.00000 21 -20.4848 2.00000 22 -20.4834 2.00000 23 -20.4063 2.00000 24 -20.4056 2.00000 25 -20.2988 2.00000 26 -20.2846 2.00000 27 -20.2519 2.00000 28 -20.2386 2.00000 29 -19.6352 2.00000 30 -19.6296 2.00000 31 -19.6267 2.00000 32 -19.6219 2.00000 33 -19.6003 2.00000 34 -19.5981 2.00000 35 -19.5818 2.00000 36 -19.5784 2.00000 37 -19.5634 2.00000 38 -19.5575 2.00000 39 -19.5405 2.00000 40 -19.5337 2.00000 41 -9.7388 2.00000 42 -9.6942 2.00000 43 -9.6705 2.00000 44 -9.6202 2.00000 45 -8.8400 2.00000 46 -8.8256 2.00000 47 -8.6555 2.00000 48 -8.6369 2.00000 49 -8.5943 2.00000 50 -8.5647 2.00000 51 -8.5251 2.00000 52 -8.4900 2.00000 53 -8.4001 2.00000 54 -8.3634 2.00000 55 -8.2819 2.00000 56 -8.2781 2.00000 57 -7.9994 2.00000 58 -7.9915 2.00000 59 -7.9097 2.00000 60 -7.8801 2.00000 61 -7.6861 2.00000 62 -7.6545 2.00000 63 -7.6212 2.00000 64 -7.5637 2.00000 65 -7.5469 2.00000 66 -7.4690 2.00000 67 -7.4672 2.00000 68 -7.4200 2.00000 69 -7.2814 2.00000 70 -7.2551 2.00000 71 -7.1166 2.00000 72 -7.0441 2.00000 73 -6.9613 2.00000 74 -6.9365 2.00000 75 -6.8650 2.00000 76 -6.8066 2.00000 77 -6.7876 2.00000 78 -6.7100 2.00000 79 -6.6490 2.00000 80 -6.5589 2.00000 81 -6.4981 2.00000 82 -6.4717 2.00000 83 -6.4499 2.00000 84 -6.4441 2.00000 85 -6.1655 2.00000 86 -6.1394 2.00000 87 -5.9489 2.00000 88 -5.9173 2.00000 89 -5.8917 2.00000 90 -5.8605 2.00000 91 -5.7840 2.00000 92 -5.7452 2.00000 93 -5.7065 2.00000 94 -5.6791 2.00000 95 -5.3356 2.00000 96 -5.3095 2.00000 97 -5.2923 2.00000 98 -5.2674 2.00000 99 -5.1817 2.00000 100 -5.1665 2.00000 101 -5.1187 2.00000 102 -5.0868 2.00000 103 -5.0641 2.00000 104 -5.0258 2.00000 105 -3.8572 2.00000 106 -3.8318 2.00000 107 -3.7772 2.00000 108 -3.7512 2.00000 109 -3.7153 2.00000 110 -3.7066 2.00000 111 -3.6523 2.00000 112 -3.6416 2.00000 113 -3.6233 2.00000 114 -3.5689 2.00000 115 -3.5157 2.00000 116 -3.4996 2.00000 117 -3.4395 2.00000 118 -3.4211 2.00000 119 -3.3926 2.00000 120 -3.3613 2.00000 121 -3.3104 2.00000 122 -3.2923 2.00000 123 -3.2727 2.00000 124 -3.2627 2.00000 125 -3.2395 2.00000 126 -3.2271 2.00000 127 -3.1864 2.00000 128 -3.1718 2.00000 129 -3.1039 2.00000 130 -3.0850 2.00000 131 -2.8722 2.00000 132 -2.8664 2.00000 133 -2.7619 2.00000 134 -2.7403 2.00000 135 -2.6877 2.00000 136 -2.6653 2.00000 137 -2.6154 2.00000 138 -2.5923 2.00000 139 -2.5394 2.00000 140 -2.5241 2.00000 141 -2.4464 2.00000 142 -2.4305 2.00000 143 -2.4264 2.00000 144 -2.4045 2.00000 145 -2.2345 2.00000 146 -2.2093 2.00000 147 -1.9802 2.00000 148 -1.9057 2.00000 149 -1.5219 2.00000 150 -1.5068 2.00000 151 -1.5013 2.00000 152 -1.4900 2.00000 153 -1.4804 2.00000 154 -1.4678 2.00000 155 -1.4644 2.00000 156 -1.4582 2.00000 157 -1.4439 2.00000 158 -1.4292 2.00000 159 -1.3989 2.00000 160 -1.3847 2.00000 161 4.0217 0.00000 162 4.2791 0.00000 163 4.4993 0.00000 164 5.0818 0.00000 165 5.4627 0.00000 166 5.9392 0.00000 167 6.3112 0.00000 168 6.3822 0.00000 169 6.6320 0.00000 170 6.7171 0.00000 171 6.7792 0.00000 172 6.9036 0.00000 173 7.1083 0.00000 174 7.1945 0.00000 175 7.2410 0.00000 176 7.3493 0.00000 177 7.3648 0.00000 178 7.4329 0.00000 179 7.5050 0.00000 180 7.5529 0.00000 181 7.6341 0.00000 182 7.7267 0.00000 183 7.8031 0.00000 184 7.8627 0.00000 185 7.9149 0.00000 186 7.9437 0.00000 187 8.0209 0.00000 188 8.0594 0.00000 189 8.1123 0.00000 190 8.2132 0.00000 191 8.2192 0.00000 192 8.3681 0.00000 193 8.4250 0.00000 194 8.4765 0.00000 195 8.5557 0.00000 196 8.6136 0.00000 197 8.6275 0.00000 198 8.7255 0.00000 199 8.8115 0.00000 200 8.8920 0.00000 201 8.9255 0.00000 202 8.9849 0.00000 203 9.1031 0.00000 204 9.1683 0.00000 205 9.2484 0.00000 206 9.2864 0.00000 207 9.3899 0.00000 208 9.4307 0.00000 209 9.5104 0.00000 210 9.5587 0.00000 211 9.6741 0.00000 212 9.6979 0.00000 213 9.8316 0.00000 214 9.8762 0.00000 215 9.8920 0.00000 216 10.0047 0.00000 217 10.0445 0.00000 218 10.0850 0.00000 219 10.1500 0.00000 220 10.2229 0.00000 221 10.2750 0.00000 222 10.3166 0.00000 223 10.3756 0.00000 224 10.4828 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8599 2.00000 2 -23.8594 2.00000 3 -23.8584 2.00000 4 -23.8576 2.00000 5 -21.2835 2.00000 6 -21.2834 2.00000 7 -21.1441 2.00000 8 -21.1439 2.00000 9 -20.8355 2.00000 10 -20.8284 2.00000 11 -20.8056 2.00000 12 -20.8046 2.00000 13 -20.7649 2.00000 14 -20.7624 2.00000 15 -20.6761 2.00000 16 -20.6606 2.00000 17 -20.6073 2.00000 18 -20.5828 2.00000 19 -20.5337 2.00000 20 -20.5145 2.00000 21 -20.5031 2.00000 22 -20.4984 2.00000 23 -20.3937 2.00000 24 -20.3925 2.00000 25 -20.3118 2.00000 26 -20.3003 2.00000 27 -20.2709 2.00000 28 -20.2596 2.00000 29 -19.6378 2.00000 30 -19.6358 2.00000 31 -19.6274 2.00000 32 -19.6245 2.00000 33 -19.5885 2.00000 34 -19.5833 2.00000 35 -19.5698 2.00000 36 -19.5694 2.00000 37 -19.5356 2.00000 38 -19.5252 2.00000 39 -19.5170 2.00000 40 -19.5062 2.00000 41 -9.8340 2.00000 42 -9.7725 2.00000 43 -9.7535 2.00000 44 -9.6850 2.00000 45 -8.7775 2.00000 46 -8.7491 2.00000 47 -8.6298 2.00000 48 -8.6121 2.00000 49 -8.5907 2.00000 50 -8.5519 2.00000 51 -8.4884 2.00000 52 -8.4194 2.00000 53 -8.3821 2.00000 54 -8.3520 2.00000 55 -8.2178 2.00000 56 -8.1935 2.00000 57 -7.9165 2.00000 58 -7.8841 2.00000 59 -7.8699 2.00000 60 -7.8450 2.00000 61 -7.6572 2.00000 62 -7.6531 2.00000 63 -7.6121 2.00000 64 -7.5566 2.00000 65 -7.5178 2.00000 66 -7.4944 2.00000 67 -7.4552 2.00000 68 -7.4242 2.00000 69 -7.3077 2.00000 70 -7.3029 2.00000 71 -7.1240 2.00000 72 -7.0745 2.00000 73 -6.9203 2.00000 74 -6.8970 2.00000 75 -6.8284 2.00000 76 -6.7796 2.00000 77 -6.7416 2.00000 78 -6.7162 2.00000 79 -6.6477 2.00000 80 -6.6001 2.00000 81 -6.5339 2.00000 82 -6.4838 2.00000 83 -6.4651 2.00000 84 -6.3633 2.00000 85 -6.1598 2.00000 86 -6.1417 2.00000 87 -5.9988 2.00000 88 -5.9227 2.00000 89 -5.9110 2.00000 90 -5.8939 2.00000 91 -5.7872 2.00000 92 -5.7521 2.00000 93 -5.7144 2.00000 94 -5.6846 2.00000 95 -5.4302 2.00000 96 -5.3921 2.00000 97 -5.3716 2.00000 98 -5.3123 2.00000 99 -5.2624 2.00000 100 -5.2443 2.00000 101 -5.0822 2.00000 102 -5.0804 2.00000 103 -5.0309 2.00000 104 -4.9824 2.00000 105 -3.8624 2.00000 106 -3.8290 2.00000 107 -3.8092 2.00000 108 -3.7770 2.00000 109 -3.7411 2.00000 110 -3.7305 2.00000 111 -3.6878 2.00000 112 -3.6682 2.00000 113 -3.6250 2.00000 114 -3.5997 2.00000 115 -3.5475 2.00000 116 -3.5023 2.00000 117 -3.4712 2.00000 118 -3.4485 2.00000 119 -3.3877 2.00000 120 -3.3547 2.00000 121 -3.3235 2.00000 122 -3.3124 2.00000 123 -3.2820 2.00000 124 -3.2734 2.00000 125 -3.2613 2.00000 126 -3.2504 2.00000 127 -3.1542 2.00000 128 -3.1459 2.00000 129 -3.0299 2.00000 130 -3.0089 2.00000 131 -2.9250 2.00000 132 -2.9109 2.00000 133 -2.8333 2.00000 134 -2.7385 2.00000 135 -2.7171 2.00000 136 -2.6742 2.00000 137 -2.6231 2.00000 138 -2.5831 2.00000 139 -2.5639 2.00000 140 -2.5350 2.00000 141 -2.5164 2.00000 142 -2.4569 2.00000 143 -2.4099 2.00000 144 -2.4022 2.00000 145 -2.2615 2.00000 146 -2.2200 2.00000 147 -1.9783 2.00000 148 -1.9050 2.00000 149 -1.5169 2.00000 150 -1.5095 2.00000 151 -1.4959 2.00000 152 -1.4812 2.00000 153 -1.4724 2.00000 154 -1.4673 2.00000 155 -1.4545 2.00000 156 -1.4511 2.00000 157 -1.4408 2.00000 158 -1.4264 2.00000 159 -1.4009 2.00000 160 -1.3868 2.00000 161 4.7419 0.00000 162 4.8711 0.00000 163 5.1520 0.00000 164 5.4397 0.00000 165 5.8302 0.00000 166 5.9606 0.00000 167 6.0774 0.00000 168 6.1803 0.00000 169 6.4306 0.00000 170 6.4775 0.00000 171 6.6668 0.00000 172 6.7722 0.00000 173 6.8888 0.00000 174 6.9229 0.00000 175 7.0690 0.00000 176 7.1813 0.00000 177 7.2675 0.00000 178 7.2826 0.00000 179 7.3887 0.00000 180 7.4127 0.00000 181 7.5036 0.00000 182 7.5769 0.00000 183 7.6165 0.00000 184 7.7267 0.00000 185 7.8201 0.00000 186 7.8667 0.00000 187 7.8953 0.00000 188 7.9985 0.00000 189 8.0585 0.00000 190 8.0847 0.00000 191 8.2375 0.00000 192 8.2711 0.00000 193 8.3259 0.00000 194 8.3720 0.00000 195 8.4279 0.00000 196 8.5611 0.00000 197 8.6636 0.00000 198 8.7210 0.00000 199 8.8326 0.00000 200 8.8829 0.00000 201 9.0176 0.00000 202 9.0563 0.00000 203 9.0970 0.00000 204 9.1541 0.00000 205 9.2226 0.00000 206 9.3639 0.00000 207 9.4605 0.00000 208 9.5211 0.00000 209 9.5631 0.00000 210 9.6200 0.00000 211 9.6663 0.00000 212 9.7216 0.00000 213 9.7963 0.00000 214 9.8278 0.00000 215 9.9785 0.00000 216 9.9925 0.00000 217 10.0830 0.00000 218 10.1112 0.00000 219 10.1680 0.00000 220 10.2526 0.00000 221 10.2613 0.00000 222 10.2807 0.00000 223 10.4573 0.00000 224 10.5424 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -23.8573 2.00000 2 -23.8567 2.00000 3 -23.8562 2.00000 4 -23.8556 2.00000 5 -21.2661 2.00000 6 -21.2660 2.00000 7 -21.1605 2.00000 8 -21.1604 2.00000 9 -20.8135 2.00000 10 -20.8108 2.00000 11 -20.8037 2.00000 12 -20.8012 2.00000 13 -20.7607 2.00000 14 -20.7603 2.00000 15 -20.6958 2.00000 16 -20.6931 2.00000 17 -20.6036 2.00000 18 -20.6036 2.00000 19 -20.5421 2.00000 20 -20.5291 2.00000 21 -20.5175 2.00000 22 -20.5068 2.00000 23 -20.3846 2.00000 24 -20.3840 2.00000 25 -20.3177 2.00000 26 -20.3159 2.00000 27 -20.2728 2.00000 28 -20.2715 2.00000 29 -19.6417 2.00000 30 -19.6404 2.00000 31 -19.6301 2.00000 32 -19.6291 2.00000 33 -19.5725 2.00000 34 -19.5720 2.00000 35 -19.5717 2.00000 36 -19.5705 2.00000 37 -19.5154 2.00000 38 -19.5110 2.00000 39 -19.5018 2.00000 40 -19.4984 2.00000 41 -9.8694 2.00000 42 -9.8115 2.00000 43 -9.7714 2.00000 44 -9.6996 2.00000 45 -8.7149 2.00000 46 -8.6440 2.00000 47 -8.6319 2.00000 48 -8.6017 2.00000 49 -8.5718 2.00000 50 -8.5707 2.00000 51 -8.5233 2.00000 52 -8.4122 2.00000 53 -8.3686 2.00000 54 -8.3527 2.00000 55 -8.1996 2.00000 56 -8.1583 2.00000 57 -7.9119 2.00000 58 -7.9014 2.00000 59 -7.8747 2.00000 60 -7.8222 2.00000 61 -7.6443 2.00000 62 -7.5701 2.00000 63 -7.5383 2.00000 64 -7.5330 2.00000 65 -7.4977 2.00000 66 -7.4144 2.00000 67 -7.3943 2.00000 68 -7.3815 2.00000 69 -7.3267 2.00000 70 -7.3196 2.00000 71 -7.1554 2.00000 72 -7.1344 2.00000 73 -6.9321 2.00000 74 -6.9068 2.00000 75 -6.8902 2.00000 76 -6.8270 2.00000 77 -6.8108 2.00000 78 -6.7291 2.00000 79 -6.6997 2.00000 80 -6.6941 2.00000 81 -6.3988 2.00000 82 -6.3867 2.00000 83 -6.2958 2.00000 84 -6.2831 2.00000 85 -6.1425 2.00000 86 -6.1172 2.00000 87 -6.0531 2.00000 88 -6.0097 2.00000 89 -5.9925 2.00000 90 -5.9592 2.00000 91 -5.8011 2.00000 92 -5.7510 2.00000 93 -5.7409 2.00000 94 -5.6710 2.00000 95 -5.4565 2.00000 96 -5.4492 2.00000 97 -5.4416 2.00000 98 -5.4203 2.00000 99 -5.3085 2.00000 100 -5.2740 2.00000 101 -5.0992 2.00000 102 -5.0703 2.00000 103 -4.9734 2.00000 104 -4.9690 2.00000 105 -3.8770 2.00000 106 -3.8236 2.00000 107 -3.7989 2.00000 108 -3.7731 2.00000 109 -3.7557 2.00000 110 -3.7401 2.00000 111 -3.6992 2.00000 112 -3.6642 2.00000 113 -3.6322 2.00000 114 -3.6151 2.00000 115 -3.5710 2.00000 116 -3.5305 2.00000 117 -3.4420 2.00000 118 -3.4404 2.00000 119 -3.3476 2.00000 120 -3.3333 2.00000 121 -3.3311 2.00000 122 -3.3153 2.00000 123 -3.3143 2.00000 124 -3.3004 2.00000 125 -3.2752 2.00000 126 -3.2657 2.00000 127 -3.1384 2.00000 128 -3.1310 2.00000 129 -2.9793 2.00000 130 -2.9780 2.00000 131 -2.9704 2.00000 132 -2.9164 2.00000 133 -2.8100 2.00000 134 -2.7730 2.00000 135 -2.7054 2.00000 136 -2.7016 2.00000 137 -2.6199 2.00000 138 -2.6113 2.00000 139 -2.5763 2.00000 140 -2.5724 2.00000 141 -2.5294 2.00000 142 -2.5207 2.00000 143 -2.4076 2.00000 144 -2.3959 2.00000 145 -2.2534 2.00000 146 -2.2345 2.00000 147 -1.9467 2.00000 148 -1.9414 2.00000 149 -1.5340 2.00000 150 -1.5010 2.00000 151 -1.4877 2.00000 152 -1.4702 2.00000 153 -1.4583 2.00000 154 -1.4486 2.00000 155 -1.4418 2.00000 156 -1.4413 2.00000 157 -1.4364 2.00000 158 -1.4250 2.00000 159 -1.4156 2.00000 160 -1.3857 2.00000 161 5.4120 0.00000 162 5.4610 0.00000 163 5.6221 0.00000 164 5.7191 0.00000 165 5.8314 0.00000 166 5.8453 0.00000 167 6.0320 0.00000 168 6.1314 0.00000 169 6.3615 0.00000 170 6.4860 0.00000 171 6.5295 0.00000 172 6.5495 0.00000 173 6.5993 0.00000 174 6.6049 0.00000 175 6.8809 0.00000 176 7.0630 0.00000 177 7.1744 0.00000 178 7.1925 0.00000 179 7.3204 0.00000 180 7.3687 0.00000 181 7.3818 0.00000 182 7.4721 0.00000 183 7.5043 0.00000 184 7.5426 0.00000 185 7.7435 0.00000 186 7.7916 0.00000 187 7.8498 0.00000 188 7.9049 0.00000 189 7.9784 0.00000 190 7.9999 0.00000 191 8.0819 0.00000 192 8.1291 0.00000 193 8.3749 0.00000 194 8.4364 0.00000 195 8.4821 0.00000 196 8.5340 0.00000 197 8.5496 0.00000 198 8.5781 0.00000 199 8.8014 0.00000 200 8.8584 0.00000 201 8.9828 0.00000 202 9.0212 0.00000 203 9.1087 0.00000 204 9.1758 0.00000 205 9.2494 0.00000 206 9.3840 0.00000 207 9.4545 0.00000 208 9.5671 0.00000 209 9.5841 0.00000 210 9.6148 0.00000 211 9.7845 0.00000 212 9.8850 0.00000 213 9.9746 0.00000 214 9.9792 0.00000 215 10.0188 0.00000 216 10.0643 0.00000 217 10.1035 0.00000 218 10.1947 0.00000 219 10.2453 0.00000 220 10.2713 0.00000 221 10.3107 0.00000 222 10.4208 0.00000 223 10.5052 0.00000 224 10.5157 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -23.8601 2.00000 2 -23.8594 2.00000 3 -23.8587 2.00000 4 -23.8575 2.00000 5 -21.2869 2.00000 6 -21.2868 2.00000 7 -21.1397 2.00000 8 -21.1394 2.00000 9 -20.8435 2.00000 10 -20.8280 2.00000 11 -20.8147 2.00000 12 -20.8080 2.00000 13 -20.7736 2.00000 14 -20.7647 2.00000 15 -20.6824 2.00000 16 -20.6600 2.00000 17 -20.6107 2.00000 18 -20.5699 2.00000 19 -20.5288 2.00000 20 -20.5022 2.00000 21 -20.4965 2.00000 22 -20.4931 2.00000 23 -20.4016 2.00000 24 -20.4002 2.00000 25 -20.3121 2.00000 26 -20.2897 2.00000 27 -20.2810 2.00000 28 -20.2604 2.00000 29 -19.6344 2.00000 30 -19.6319 2.00000 31 -19.6242 2.00000 32 -19.6201 2.00000 33 -19.5899 2.00000 34 -19.5864 2.00000 35 -19.5669 2.00000 36 -19.5622 2.00000 37 -19.5383 2.00000 38 -19.5308 2.00000 39 -19.5109 2.00000 40 -19.5019 2.00000 41 -9.8648 2.00000 42 -9.8058 2.00000 43 -9.7778 2.00000 44 -9.7144 2.00000 45 -8.7817 2.00000 46 -8.7707 2.00000 47 -8.6372 2.00000 48 -8.6073 2.00000 49 -8.5703 2.00000 50 -8.5431 2.00000 51 -8.4604 2.00000 52 -8.3927 2.00000 53 -8.3483 2.00000 54 -8.3212 2.00000 55 -8.2092 2.00000 56 -8.1618 2.00000 57 -7.9566 2.00000 58 -7.8857 2.00000 59 -7.8567 2.00000 60 -7.8503 2.00000 61 -7.6978 2.00000 62 -7.6785 2.00000 63 -7.6569 2.00000 64 -7.6256 2.00000 65 -7.5683 2.00000 66 -7.4941 2.00000 67 -7.4373 2.00000 68 -7.3900 2.00000 69 -7.3030 2.00000 70 -7.2956 2.00000 71 -7.1224 2.00000 72 -7.0682 2.00000 73 -6.9007 2.00000 74 -6.8469 2.00000 75 -6.8292 2.00000 76 -6.7608 2.00000 77 -6.7297 2.00000 78 -6.7112 2.00000 79 -6.6938 2.00000 80 -6.6343 2.00000 81 -6.5274 2.00000 82 -6.4935 2.00000 83 -6.4803 2.00000 84 -6.3518 2.00000 85 -6.1480 2.00000 86 -6.1438 2.00000 87 -6.0344 2.00000 88 -5.8834 2.00000 89 -5.8479 2.00000 90 -5.8428 2.00000 91 -5.7522 2.00000 92 -5.7349 2.00000 93 -5.7117 2.00000 94 -5.6655 2.00000 95 -5.3943 2.00000 96 -5.3563 2.00000 97 -5.3217 2.00000 98 -5.2768 2.00000 99 -5.2659 2.00000 100 -5.2426 2.00000 101 -5.1211 2.00000 102 -5.1093 2.00000 103 -5.0376 2.00000 104 -4.9574 2.00000 105 -3.8963 2.00000 106 -3.8469 2.00000 107 -3.8308 2.00000 108 -3.7975 2.00000 109 -3.7808 2.00000 110 -3.7706 2.00000 111 -3.7194 2.00000 112 -3.6633 2.00000 113 -3.6490 2.00000 114 -3.5794 2.00000 115 -3.5711 2.00000 116 -3.5307 2.00000 117 -3.4877 2.00000 118 -3.4608 2.00000 119 -3.3801 2.00000 120 -3.3642 2.00000 121 -3.3197 2.00000 122 -3.3111 2.00000 123 -3.2917 2.00000 124 -3.2815 2.00000 125 -3.2396 2.00000 126 -3.2339 2.00000 127 -3.1246 2.00000 128 -3.1199 2.00000 129 -3.0518 2.00000 130 -3.0240 2.00000 131 -2.9208 2.00000 132 -2.9115 2.00000 133 -2.8380 2.00000 134 -2.7137 2.00000 135 -2.6916 2.00000 136 -2.6323 2.00000 137 -2.6156 2.00000 138 -2.6008 2.00000 139 -2.5625 2.00000 140 -2.5304 2.00000 141 -2.5251 2.00000 142 -2.4501 2.00000 143 -2.4067 2.00000 144 -2.3952 2.00000 145 -2.2613 2.00000 146 -2.2123 2.00000 147 -2.0073 2.00000 148 -1.8806 2.00000 149 -1.5393 2.00000 150 -1.5320 2.00000 151 -1.5046 2.00000 152 -1.4991 2.00000 153 -1.4886 2.00000 154 -1.4751 2.00000 155 -1.4622 2.00000 156 -1.4404 2.00000 157 -1.4353 2.00000 158 -1.4124 2.00000 159 -1.3979 2.00000 160 -1.3826 2.00000 161 4.9599 0.00000 162 5.0974 0.00000 163 5.3275 0.00000 164 5.4959 0.00000 165 5.6284 0.00000 166 5.7195 0.00000 167 5.9334 0.00000 168 5.9915 0.00000 169 6.2487 0.00000 170 6.4106 0.00000 171 6.5511 0.00000 172 6.8295 0.00000 173 6.9273 0.00000 174 7.0464 0.00000 175 7.1509 0.00000 176 7.2330 0.00000 177 7.2667 0.00000 178 7.4058 0.00000 179 7.4383 0.00000 180 7.4935 0.00000 181 7.5642 0.00000 182 7.6481 0.00000 183 7.6947 0.00000 184 7.7488 0.00000 185 7.8374 0.00000 186 7.8931 0.00000 187 7.9604 0.00000 188 7.9803 0.00000 189 8.0485 0.00000 190 8.0998 0.00000 191 8.1956 0.00000 192 8.2990 0.00000 193 8.3170 0.00000 194 8.4202 0.00000 195 8.4963 0.00000 196 8.5906 0.00000 197 8.6389 0.00000 198 8.7459 0.00000 199 8.8722 0.00000 200 8.8836 0.00000 201 8.9620 0.00000 202 9.0478 0.00000 203 9.0689 0.00000 204 9.1914 0.00000 205 9.2485 0.00000 206 9.3534 0.00000 207 9.3746 0.00000 208 9.5090 0.00000 209 9.5425 0.00000 210 9.5802 0.00000 211 9.6831 0.00000 212 9.7146 0.00000 213 9.7995 0.00000 214 9.8350 0.00000 215 9.9219 0.00000 216 9.9964 0.00000 217 10.0990 0.00000 218 10.1196 0.00000 219 10.1672 0.00000 220 10.2117 0.00000 221 10.2829 0.00000 222 10.3386 0.00000 223 10.4033 0.00000 224 10.4759 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.001 9.600 0.000 0.000 -0.000 0.000 0.000 -0.000 9.600 30.528 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 7.131 0.001 0.000 10.503 0.001 -0.000 0.000 0.000 0.001 7.131 0.001 0.001 10.502 0.001 -0.000 -0.000 0.000 0.001 7.131 -0.000 0.001 10.503 0.000 0.000 10.503 0.001 -0.000 14.620 0.002 -0.000 0.000 0.000 0.001 10.502 0.001 0.002 14.618 0.001 -0.000 -0.000 -0.000 0.001 10.503 -0.000 0.001 14.620 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 1.098 -0.064 0.000 0.000 0.000 0.000 0.000 0.000 0.008 0.002 0.003 0.009 0.000 -0.064 0.004 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.142 0.001 0.005 -0.016 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.145 0.003 -0.000 -0.017 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.003 0.141 -0.001 -0.000 -0.017 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 -0.000 -0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.017 -0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 -0.017 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.008 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.025 0.016 0.003 0.010 -0.016 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.016 0.065 -0.017 0.006 0.001 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.017 0.028 0.007 -0.018 0.009 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.006 0.007 0.022 -0.022 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 0.001 -0.018 -0.022 0.043 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2783388 Edisp (eV): -5.66394 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 451.13132 451.13132 451.13132 Ewald -3712.23354 -2942.76083 -3608.21838 0.00000 -0.00000 956.19116 Hartree 2594.40366 2902.45900 2712.90231 -0.00002 0.00001 426.57859 E(xc) -1478.34110 -1475.13036 -1478.44041 0.00028 0.00002 3.06118 Local -3393.71798 -4337.74132 -3623.21125 0.00305 -0.00005 -1237.93172 n-local -846.57256 -851.66777 -856.13102 0.00031 0.00052 3.92781 augment 215.78255 207.65040 217.43973 -0.00060 -0.00008 -9.81443 Kinetic 6193.97052 6071.35420 6218.41916 0.00028 0.00016 -140.71969 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.76575 -7.64102 -7.78984 0.00000 0.00000 0.02879 ------------------------------------------------------------------------------------- Total 16.65712 17.65363 26.10162 0.00000 0.00000 1.32170 in kB 30.49083 32.31492 47.77895 0.00000 0.00000 2.41937 external pressure = 36.86 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 875.27 direct lattice vectors reciprocal lattice vectors 10.036538324 0.000000000 0.016683215 0.099610608 -0.138163045 0.015243873 5.018269162 3.618912703 0.008341607 0.000000000 0.276326091 0.000000000 -3.686876743 0.000000000 24.091780453 -0.000068979 0.000000000 0.041497376 length of vectors 10.036552190 6.187052943 24.372257703 0.171007824 0.276326091 0.041497434 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.707E-13 0.921E-13 -.591E-13 -.332E-12 -.242E-11 -.231E-11 0.252E-28 0.000E+00 0.000E+00 -.106E-12 0.552E-13 0.111E-11 0.282E-13 -.329E-13 0.201E-13 0.308E-11 0.326E-11 -.126E-11 -.126E-28 0.000E+00 -.101E-27 -.583E-13 -.831E-13 -.144E-11 -.301E-05 -.462E+01 0.179E-05 0.334E-12 0.420E+01 -.406E-12 0.216E-16 0.135E+01 -.866E-19 -.818E-07 0.126E-02 -.154E-05 0.301E-05 0.462E+01 -.179E-05 -.563E-12 -.420E+01 0.148E-12 -.194E-16 -.135E+01 0.792E-19 0.818E-07 -.126E-02 0.154E-05 -.122E+02 -.842E+00 -.271E+02 0.126E+02 0.728E+00 0.272E+02 -.591E+00 -.469E-01 0.238E+00 0.708E-04 -.299E-04 0.316E-02 0.122E+02 -.842E+00 0.271E+02 -.126E+02 0.728E+00 -.272E+02 0.591E+00 -.469E-01 -.238E+00 -.708E-04 -.301E-04 -.317E-02 0.122E+02 0.842E+00 0.271E+02 -.126E+02 -.728E+00 -.272E+02 0.591E+00 0.469E-01 -.238E+00 -.708E-04 0.299E-04 -.316E-02 -.122E+02 0.842E+00 -.271E+02 0.126E+02 -.728E+00 0.272E+02 -.591E+00 0.469E-01 0.238E+00 0.708E-04 0.301E-04 0.317E-02 0.143E+03 -.166E+03 -.637E+02 -.172E+03 0.196E+03 0.727E+02 0.284E+02 -.294E+02 -.877E+01 0.788E-02 -.919E-02 -.132E-02 -.143E+03 -.166E+03 0.637E+02 0.172E+03 0.196E+03 -.727E+02 -.284E+02 -.294E+02 0.877E+01 -.788E-02 -.919E-02 0.132E-02 -.143E+03 0.166E+03 0.637E+02 0.172E+03 -.196E+03 -.727E+02 -.284E+02 0.294E+02 0.877E+01 -.788E-02 0.919E-02 0.132E-02 0.143E+03 0.166E+03 -.637E+02 -.172E+03 -.196E+03 0.727E+02 0.284E+02 0.294E+02 -.877E+01 0.788E-02 0.919E-02 -.132E-02 -.172E+03 0.229E+01 -.170E+03 0.202E+03 -.315E+01 0.200E+03 -.299E+02 0.792E+00 -.305E+02 -.922E-02 -.197E-02 -.529E-02 0.172E+03 0.229E+01 0.170E+03 -.202E+03 -.315E+01 -.200E+03 0.299E+02 0.792E+00 0.305E+02 0.922E-02 -.197E-02 0.528E-02 0.172E+03 -.229E+01 0.170E+03 -.202E+03 0.315E+01 -.200E+03 0.299E+02 -.792E+00 0.305E+02 0.922E-02 0.197E-02 0.529E-02 -.172E+03 -.229E+01 -.170E+03 0.202E+03 0.315E+01 0.200E+03 -.299E+02 -.792E+00 -.305E+02 -.922E-02 0.197E-02 -.528E-02 -.119E+03 -.615E+02 0.209E+03 0.136E+03 0.705E+02 -.248E+03 -.163E+02 -.884E+01 0.388E+02 -.724E-02 -.281E-02 0.145E-01 0.119E+03 -.615E+02 -.209E+03 -.136E+03 0.705E+02 0.248E+03 0.163E+02 -.884E+01 -.388E+02 0.724E-02 -.281E-02 -.145E-01 0.119E+03 0.615E+02 -.209E+03 -.136E+03 -.705E+02 0.248E+03 0.163E+02 0.884E+01 -.388E+02 0.724E-02 0.281E-02 -.145E-01 -.119E+03 0.615E+02 0.209E+03 0.136E+03 -.705E+02 -.248E+03 -.163E+02 0.884E+01 0.388E+02 -.724E-02 0.281E-02 0.145E-01 0.107E+03 0.218E+03 -.151E+02 -.127E+03 -.255E+03 0.138E+02 0.196E+02 0.377E+02 0.126E+01 0.577E-02 0.100E-01 0.583E-02 -.107E+03 0.218E+03 0.151E+02 0.127E+03 -.255E+03 -.138E+02 -.196E+02 0.377E+02 -.126E+01 -.577E-02 0.100E-01 -.584E-02 -.107E+03 -.218E+03 0.151E+02 0.127E+03 0.255E+03 -.138E+02 -.196E+02 -.377E+02 -.126E+01 -.577E-02 -.100E-01 -.583E-02 0.107E+03 -.218E+03 -.151E+02 -.127E+03 0.255E+03 0.138E+02 0.196E+02 -.377E+02 0.126E+01 0.577E-02 -.100E-01 0.584E-02 -.299E+02 -.486E+02 0.330E+02 0.310E+02 0.334E+02 -.689E+02 -.184E+01 0.176E+02 0.364E+02 0.416E-02 -.260E-01 -.183E-01 0.299E+02 -.486E+02 -.330E+02 -.310E+02 0.334E+02 0.689E+02 0.184E+01 0.176E+02 -.364E+02 -.416E-02 -.260E-01 0.183E-01 0.299E+02 0.486E+02 -.330E+02 -.310E+02 -.334E+02 0.689E+02 0.184E+01 -.176E+02 -.364E+02 -.416E-02 0.260E-01 0.183E-01 -.299E+02 0.486E+02 0.330E+02 0.310E+02 -.334E+02 -.689E+02 -.184E+01 -.176E+02 0.364E+02 0.416E-02 0.260E-01 -.183E-01 0.433E+02 -.618E+01 -.206E+02 -.597E+02 0.383E+02 0.705E+01 0.155E+02 -.345E+02 0.143E+02 0.131E-02 0.278E-01 -.883E-02 -.433E+02 -.618E+01 0.206E+02 0.597E+02 0.383E+02 -.705E+01 -.155E+02 -.345E+02 -.143E+02 -.131E-02 0.278E-01 0.882E-02 -.433E+02 0.618E+01 0.206E+02 0.597E+02 -.383E+02 -.705E+01 -.155E+02 0.345E+02 -.143E+02 -.131E-02 -.278E-01 0.883E-02 0.433E+02 0.618E+01 -.206E+02 -.597E+02 -.383E+02 0.705E+01 0.155E+02 0.345E+02 0.143E+02 0.131E-02 -.278E-01 -.882E-02 0.230E+02 0.416E+02 -.346E+02 0.893E+01 -.627E+02 0.325E+02 -.330E+02 0.207E+02 0.140E+01 0.276E-01 -.122E-01 -.528E-02 -.230E+02 0.416E+02 0.346E+02 -.893E+01 -.627E+02 -.325E+02 0.330E+02 0.207E+02 -.140E+01 -.276E-01 -.122E-01 0.527E-02 -.230E+02 -.416E+02 0.346E+02 -.893E+01 0.627E+02 -.325E+02 0.330E+02 -.207E+02 -.140E+01 -.276E-01 0.122E-01 0.528E-02 0.230E+02 -.416E+02 -.346E+02 0.893E+01 0.627E+02 0.325E+02 -.330E+02 -.207E+02 0.140E+01 0.276E-01 0.122E-01 -.527E-02 0.194E+02 -.167E+02 0.468E+02 -.110E+02 0.399E+01 -.846E+02 -.884E+01 0.126E+02 0.366E+02 0.222E-01 -.518E-02 -.249E-01 -.194E+02 -.167E+02 -.468E+02 0.110E+02 0.399E+01 0.846E+02 0.884E+01 0.126E+02 -.366E+02 -.222E-01 -.518E-02 0.249E-01 -.194E+02 0.167E+02 -.468E+02 0.110E+02 -.399E+01 0.846E+02 0.884E+01 -.126E+02 -.366E+02 -.222E-01 0.518E-02 0.249E-01 0.194E+02 0.167E+02 0.468E+02 -.110E+02 -.399E+01 -.846E+02 -.884E+01 -.126E+02 0.366E+02 0.222E-01 0.518E-02 -.249E-01 0.248E+02 -.566E+01 -.125E+02 -.101E+02 0.364E+02 0.118E+02 -.185E+02 -.334E+02 0.721E+00 0.296E-01 0.314E-01 -.258E-02 -.248E+02 -.566E+01 0.125E+02 0.101E+02 0.364E+02 -.118E+02 0.185E+02 -.334E+02 -.721E+00 -.296E-01 0.314E-01 0.257E-02 -.248E+02 0.566E+01 0.125E+02 0.101E+02 -.364E+02 -.118E+02 0.185E+02 0.334E+02 -.721E+00 -.296E-01 -.314E-01 0.258E-02 0.248E+02 0.566E+01 -.125E+02 -.101E+02 -.364E+02 0.118E+02 -.185E+02 0.334E+02 0.721E+00 0.296E-01 -.314E-01 -.257E-02 0.268E+02 -.458E+01 0.139E+01 -.178E+02 0.525E+01 0.344E+02 -.936E+01 -.181E+01 -.355E+02 0.946E-02 0.649E-02 0.221E-01 -.268E+02 -.458E+01 -.139E+01 0.178E+02 0.525E+01 -.344E+02 0.936E+01 -.181E+01 0.355E+02 -.946E-02 0.649E-02 -.221E-01 -.268E+02 0.458E+01 -.139E+01 0.178E+02 -.525E+01 -.344E+02 0.936E+01 0.181E+01 0.355E+02 -.946E-02 -.649E-02 -.221E-01 0.268E+02 0.458E+01 0.139E+01 -.178E+02 -.525E+01 0.344E+02 -.936E+01 0.181E+01 -.355E+02 0.946E-02 -.649E-02 0.221E-01 -.354E+02 -.826E+01 -.582E+02 0.416E+02 0.625E+01 0.668E+02 -.471E+01 0.886E+00 -.756E+01 0.852E-03 -.192E-02 0.533E-03 0.354E+02 -.826E+01 0.582E+02 -.416E+02 0.625E+01 -.668E+02 0.471E+01 0.886E+00 0.756E+01 -.852E-03 -.192E-02 -.534E-03 0.354E+02 0.826E+01 0.582E+02 -.416E+02 -.625E+01 -.668E+02 0.471E+01 -.886E+00 0.756E+01 -.852E-03 0.192E-02 -.533E-03 -.354E+02 0.826E+01 -.582E+02 0.416E+02 -.625E+01 0.668E+02 -.471E+01 -.886E+00 -.756E+01 0.852E-03 0.192E-02 0.534E-03 0.165E+02 -.570E+02 -.156E+02 -.206E+02 0.628E+02 0.168E+02 0.367E+01 -.610E+01 -.220E+01 -.138E-02 0.521E-03 0.574E-03 -.165E+02 -.570E+02 0.156E+02 0.206E+02 0.628E+02 -.168E+02 -.367E+01 -.610E+01 0.220E+01 0.138E-02 0.521E-03 -.575E-03 -.165E+02 0.570E+02 0.156E+02 0.206E+02 -.628E+02 -.168E+02 -.367E+01 0.610E+01 0.220E+01 0.138E-02 -.521E-03 -.574E-03 0.165E+02 0.570E+02 -.156E+02 -.206E+02 -.628E+02 0.168E+02 0.367E+01 0.610E+01 -.220E+01 -.138E-02 -.521E-03 0.575E-03 0.197E+02 0.530E+02 -.152E+01 -.232E+02 -.586E+02 0.122E+01 0.285E+01 0.650E+01 -.315E+00 -.109E-02 -.112E-02 0.381E-03 -.197E+02 0.530E+02 0.152E+01 0.232E+02 -.586E+02 -.122E+01 -.285E+01 0.650E+01 0.315E+00 0.109E-02 -.112E-02 -.382E-03 -.197E+02 -.530E+02 0.152E+01 0.232E+02 0.586E+02 -.122E+01 -.285E+01 -.650E+01 0.315E+00 0.109E-02 0.112E-02 -.381E-03 0.197E+02 -.530E+02 -.152E+01 -.232E+02 0.586E+02 0.122E+01 0.285E+01 -.650E+01 -.315E+00 -.109E-02 0.112E-02 0.382E-03 -.420E+02 0.241E+02 -.421E+02 0.502E+02 -.256E+02 0.478E+02 -.678E+01 0.208E+01 -.501E+01 0.148E-02 0.142E-02 0.733E-03 0.420E+02 0.241E+02 0.421E+02 -.502E+02 -.256E+02 -.478E+02 0.678E+01 0.208E+01 0.501E+01 -.148E-02 0.142E-02 -.734E-03 0.420E+02 -.241E+02 0.421E+02 -.502E+02 0.256E+02 -.478E+02 0.678E+01 -.208E+01 0.501E+01 -.148E-02 -.142E-02 -.733E-03 -.420E+02 -.241E+02 -.421E+02 0.502E+02 0.256E+02 0.478E+02 -.678E+01 -.208E+01 -.501E+01 0.148E-02 -.142E-02 0.734E-03 0.284E+02 -.373E+02 -.466E+02 -.313E+02 0.444E+02 0.543E+02 0.269E+01 -.606E+01 -.628E+01 0.126E-02 0.632E-03 0.142E-02 -.284E+02 -.373E+02 0.466E+02 0.313E+02 0.444E+02 -.543E+02 -.269E+01 -.606E+01 0.628E+01 -.126E-02 0.632E-03 -.142E-02 -.284E+02 0.373E+02 0.466E+02 0.313E+02 -.444E+02 -.543E+02 -.269E+01 0.606E+01 0.628E+01 -.126E-02 -.632E-03 -.142E-02 0.284E+02 0.373E+02 -.466E+02 -.313E+02 -.444E+02 0.543E+02 0.269E+01 0.606E+01 -.628E+01 0.126E-02 -.632E-03 0.142E-02 0.616E+02 0.134E+02 0.261E+02 -.681E+02 -.149E+02 -.314E+02 0.656E+01 0.110E+01 0.478E+01 0.488E-03 -.704E-03 -.183E-02 -.616E+02 0.134E+02 -.261E+02 0.681E+02 -.149E+02 0.314E+02 -.656E+01 0.110E+01 -.478E+01 -.488E-03 -.704E-03 0.183E-02 -.616E+02 -.134E+02 -.261E+02 0.681E+02 0.149E+02 0.314E+02 -.656E+01 -.110E+01 -.478E+01 -.488E-03 0.704E-03 0.183E-02 0.616E+02 -.134E+02 0.261E+02 -.681E+02 0.149E+02 -.314E+02 0.656E+01 -.110E+01 0.478E+01 0.488E-03 0.704E-03 -.183E-02 0.462E+02 0.228E+02 -.422E+02 -.534E+02 -.266E+02 0.492E+02 0.604E+01 0.289E+01 -.597E+01 0.522E-03 -.558E-03 -.155E-03 -.462E+02 0.228E+02 0.422E+02 0.534E+02 -.266E+02 -.492E+02 -.604E+01 0.289E+01 0.597E+01 -.522E-03 -.557E-03 0.153E-03 -.462E+02 -.228E+02 0.422E+02 0.534E+02 0.266E+02 -.492E+02 -.604E+01 -.289E+01 0.597E+01 -.522E-03 0.558E-03 0.155E-03 0.462E+02 -.228E+02 -.422E+02 -.534E+02 0.266E+02 0.492E+02 0.604E+01 -.289E+01 -.597E+01 0.522E-03 0.557E-03 -.153E-03 -.167E+02 -.570E+02 -.244E+02 0.209E+02 0.659E+02 0.291E+02 -.308E+01 -.726E+01 -.408E+01 0.172E-02 -.189E-03 -.100E-02 0.167E+02 -.570E+02 0.244E+02 -.209E+02 0.659E+02 -.291E+02 0.308E+01 -.726E+01 0.408E+01 -.172E-02 -.189E-03 0.100E-02 0.167E+02 0.570E+02 0.244E+02 -.209E+02 -.659E+02 -.291E+02 0.308E+01 0.726E+01 0.408E+01 -.172E-02 0.189E-03 0.100E-02 -.167E+02 0.570E+02 -.244E+02 0.209E+02 -.659E+02 0.291E+02 -.308E+01 0.726E+01 -.408E+01 0.172E-02 0.189E-03 -.100E-02 -.334E+01 0.585E+02 -.226E+02 0.608E+01 -.655E+02 0.265E+02 -.152E+01 0.703E+01 -.330E+01 0.227E-02 -.793E-03 0.916E-03 0.334E+01 0.585E+02 0.226E+02 -.608E+01 -.655E+02 -.265E+02 0.152E+01 0.703E+01 0.330E+01 -.227E-02 -.794E-03 -.918E-03 0.334E+01 -.585E+02 0.226E+02 -.608E+01 0.655E+02 -.265E+02 0.152E+01 -.703E+01 0.330E+01 -.227E-02 0.793E-03 -.916E-03 -.334E+01 -.585E+02 -.226E+02 0.608E+01 0.655E+02 0.265E+02 -.152E+01 -.703E+01 -.330E+01 0.227E-02 0.794E-03 0.918E-03 0.582E+02 0.182E+02 0.143E+02 -.625E+02 -.187E+02 -.159E+02 0.594E+01 0.188E+01 0.174E+01 -.903E-03 0.688E-03 -.370E-03 -.582E+02 0.182E+02 -.143E+02 0.625E+02 -.187E+02 0.159E+02 -.594E+01 0.188E+01 -.174E+01 0.903E-03 0.688E-03 0.368E-03 -.582E+02 -.182E+02 -.143E+02 0.625E+02 0.187E+02 0.159E+02 -.594E+01 -.188E+01 -.174E+01 0.903E-03 -.688E-03 0.370E-03 0.582E+02 -.182E+02 0.143E+02 -.625E+02 0.187E+02 -.159E+02 0.594E+01 -.188E+01 0.174E+01 -.903E-03 -.688E-03 -.368E-03 0.174E+02 0.453E+02 0.401E+02 -.192E+02 -.530E+02 -.446E+02 0.174E+01 0.691E+01 0.436E+01 0.858E-04 -.136E-02 0.422E-03 -.174E+02 0.453E+02 -.401E+02 0.192E+02 -.530E+02 0.446E+02 -.174E+01 0.691E+01 -.436E+01 -.860E-04 -.136E-02 -.423E-03 -.174E+02 -.453E+02 -.401E+02 0.192E+02 0.530E+02 0.446E+02 -.174E+01 -.691E+01 -.436E+01 -.858E-04 0.136E-02 -.422E-03 0.174E+02 -.453E+02 0.401E+02 -.192E+02 0.530E+02 -.446E+02 0.174E+01 -.691E+01 0.436E+01 0.860E-04 0.136E-02 0.423E-03 0.173E+02 -.445E+02 0.467E+02 -.190E+02 0.534E+02 -.535E+02 0.157E+01 -.704E+01 0.576E+01 0.458E-03 0.162E-02 0.821E-03 -.173E+02 -.445E+02 -.467E+02 0.190E+02 0.534E+02 0.535E+02 -.157E+01 -.704E+01 -.576E+01 -.458E-03 0.162E-02 -.823E-03 -.173E+02 0.445E+02 -.467E+02 0.190E+02 -.534E+02 0.535E+02 -.157E+01 0.704E+01 -.576E+01 -.458E-03 -.162E-02 -.821E-03 0.173E+02 0.445E+02 0.467E+02 -.190E+02 -.534E+02 -.535E+02 0.157E+01 0.704E+01 0.576E+01 0.458E-03 -.162E-02 0.823E-03 ----------------------------------------------------------------------------------------------- 0.402E-10 0.323E-10 0.611E-10 0.746E-13 -.163E-12 -.682E-12 -.311E-14 -.444E-14 0.187E-13 -.112E-11 -.280E-11 0.186E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 -1.84344 0.00000 12.04589 0.000000 -0.000000 0.000000 4.09655 3.17852 6.03129 -0.000000 0.910398 0.000000 7.27138 0.44039 18.08552 0.000000 -0.910398 0.000000 8.26888 3.23283 2.97770 -0.183936 -0.159468 0.433107 9.96076 3.23283 9.10156 0.183936 -0.159468 -0.433107 3.09905 0.38609 21.13911 0.183936 0.159468 -0.433107 1.40717 0.38609 15.01525 -0.183936 0.159468 0.433107 2.25565 0.68044 3.28236 -0.291712 0.339613 0.217621 5.93745 0.68044 8.78022 0.291712 0.339613 -0.217621 9.11228 2.93847 20.83445 0.291712 -0.339613 -0.217621 5.43048 2.93847 15.33659 -0.291712 -0.339613 0.217621 9.31253 3.19325 4.03132 0.303096 -0.069886 0.218870 8.91711 3.19325 8.04794 -0.303096 -0.069886 -0.218870 2.05540 0.42567 20.08549 -0.303096 0.069886 -0.218870 2.45082 0.42567 16.06886 0.303096 0.069886 0.218870 8.88669 3.53770 1.65779 0.565153 0.179696 -0.622929 9.34294 3.53770 10.42147 -0.565153 0.179696 0.622929 2.48124 0.08121 22.45902 -0.565153 -0.179696 0.622929 2.02499 0.08121 13.69533 0.565153 -0.179696 -0.622929 7.58248 1.90969 2.88356 -0.161758 -0.147309 -0.063634 10.64715 1.90969 9.19570 0.161758 -0.147309 0.063634 3.78545 1.70922 21.23325 0.161758 0.147309 0.063634 0.72078 1.70922 14.92110 -0.161758 0.147309 -0.063634 10.75270 1.47694 1.07277 -0.728914 2.354280 0.502191 7.47694 1.47694 11.00649 0.728914 2.354280 -0.502191 0.61523 2.14198 23.04404 0.728914 -2.354280 -0.502191 3.89099 2.14198 13.11031 -0.728914 -2.354280 0.502191 5.12030 2.46441 1.59543 -0.824162 -2.326460 0.769342 3.07280 2.46441 10.46714 0.824162 -2.326460 -0.769342 6.24763 1.15450 22.52138 0.824162 2.326460 -0.769342 8.29513 1.15450 13.64966 -0.824162 2.326460 0.769342 8.16081 0.32703 0.53234 -1.076281 -0.421793 -0.765163 0.03229 0.32703 11.53023 1.076281 -0.421793 0.765163 -1.81115 -0.32703 23.57612 1.076281 0.421793 0.765163 6.31737 -0.32703 12.57823 -1.076281 0.421793 -0.765163 7.89263 1.02178 6.72129 -0.395282 -0.119681 -1.117295 10.33701 1.02178 5.35797 0.395282 -0.119681 1.117295 3.47530 2.59713 17.39552 0.395282 0.119681 1.117295 1.03092 2.59713 18.75883 -0.395282 0.119681 -1.117295 2.91991 1.86880 6.77548 -3.834113 -2.639972 0.005269 5.27319 1.86880 5.28709 3.834113 -2.639972 -0.005269 8.44802 1.75011 17.34132 3.834113 2.639972 -0.005269 6.09474 1.75011 18.82971 -3.834113 2.639972 0.005269 13.01046 3.20875 4.42018 -0.363070 -1.137693 0.214805 5.21917 3.20875 7.65908 0.363070 -1.137693 -0.214805 -1.64253 0.41016 19.69663 0.363070 1.137693 -0.214805 6.14876 0.41016 16.45773 -0.363070 1.137693 0.214805 1.21412 1.38238 1.86459 1.404675 -1.150560 1.106976 6.97898 1.38238 10.19798 -1.404675 -1.150560 -1.106976 0.11727 2.23653 22.23553 -1.404675 1.150560 -1.106976 4.38895 2.23653 13.91882 1.404675 1.150560 1.106976 10.25661 2.29370 1.37623 -0.482423 -0.318663 -1.030743 7.97303 2.29370 10.70303 0.482423 -0.318663 1.030743 1.11132 1.32521 22.74058 0.482423 0.318663 1.030743 3.39490 1.32521 13.41378 -0.482423 0.318663 -1.030743 4.72081 1.53264 1.64047 -0.597169 0.906058 -0.642265 3.47229 1.53264 10.42210 0.597169 0.906058 0.642265 6.64712 2.08628 22.47633 0.597169 -0.906058 0.642265 7.89564 2.08628 13.69471 -0.597169 -0.906058 -0.642265 5.87597 2.23200 2.14360 1.450353 0.630336 0.667623 2.31713 2.23200 9.91898 -1.450353 0.630336 -0.667623 5.49196 1.38691 21.97321 -1.450353 -0.630336 -0.667623 9.05080 1.38691 14.19783 1.450353 -0.630336 0.667623 7.86930 0.96188 1.17596 -0.098723 1.108867 1.460728 0.32380 0.96188 10.88661 0.098723 1.108867 -1.460728 3.49863 2.65703 22.94084 0.098723 -1.108867 -1.460728 11.04413 2.65703 13.23019 -0.098723 -1.108867 1.460728 7.36964 0.21088 -0.03479 0.108995 -0.322273 -0.460126 0.82346 0.21088 12.09736 -0.108995 -0.322273 0.460126 7.68517 3.40803 0.05981 -0.108995 0.322273 0.460126 10.54447 3.40803 12.01945 0.108995 0.322273 -0.460126 7.25201 0.71886 7.36257 -1.237394 -0.872964 1.036379 0.94109 0.71886 4.70000 1.237394 -0.872964 -1.036379 4.11592 2.90005 16.75423 1.237394 0.872964 -1.036379 10.42685 2.90005 19.41680 -1.237394 0.872964 1.036379 8.22032 1.80061 7.17001 1.062096 1.589603 0.567768 10.00932 1.80061 4.90925 -1.062096 1.589603 -0.567768 3.14761 1.81830 16.94680 -1.062096 -1.589603 -0.567768 1.35861 1.81830 19.20756 1.062096 -1.589603 0.567768 3.11149 0.99033 7.18496 1.237185 0.114887 0.537089 5.08161 0.99033 4.87761 -1.237185 0.114887 -0.537089 8.25644 2.62858 16.93184 -1.237185 -0.114887 -0.537089 6.28632 2.62858 19.23920 1.237185 -0.114887 0.537089 1.96328 1.56596 6.48566 1.617360 1.483345 0.089653 6.22982 1.56596 5.57691 -1.617360 1.483345 -0.089653 -0.63189 2.05295 17.61446 -1.617360 -1.483345 -0.089653 5.13811 2.05295 18.53989 1.617360 -1.483345 0.089653 2.76989 2.41108 3.88377 0.028372 -0.779486 -0.060052 5.42321 2.41108 8.17881 -0.028372 -0.779486 0.060052 -1.43849 1.20783 20.21636 -0.028372 0.779486 0.060052 5.94472 1.20783 15.93800 0.028372 0.779486 -0.060052 7.82880 0.30394 3.81160 -0.095864 1.850233 -0.980977 0.36430 0.30394 8.25097 0.095864 1.850233 0.980977 3.53914 3.31497 20.30520 0.095864 -1.850233 0.980977 11.00363 3.31497 15.86583 -0.095864 -1.850233 -0.980977 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.8720215942 eV energy without entropy= -506.8720215942 energy(sigma->0) = -506.87202159 d Force = 0.1296159E+00[-0.125E+00, 0.384E+00] d Energy = 0.2074214E+00-0.778E-01 d Force = 0.3911650E+02[ 0.379E+02, 0.404E+02] d Ewald = 0.2863631E+02 0.105E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5616736E-03 (-0.1819220E-01) number of electron 319.9999967 magnetization augmentation part 24.5925889 magnetization free energy = -0.501207476623E+03 energy without entropy= -0.501207476623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.3168481E-03 (-0.4762542E-03) number of electron 319.9999967 magnetization augmentation part 24.5925889 magnetization free energy = -0.501207793471E+03 energy without entropy= -0.501207793471E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5924 2 -38.5924 3 -38.9580 4 -38.9580 5 -95.4238 6 -95.4238 7 -95.4238 8 -95.4238 9 -75.0682 10 -75.0682 11 -75.0682 12 -75.0682 13 -75.0182 14 -75.0182 15 -75.0182 16 -75.0182 17 -75.1205 18 -75.1205 19 -75.1205 20 -75.1205 21 -75.0292 22 -75.0292 23 -75.0292 24 -75.0292 25 -75.6819 26 -75.6819 27 -75.6819 28 -75.6819 29 -75.4441 30 -75.4441 31 -75.4441 32 -75.4441 33 -75.7624 34 -75.7624 35 -75.7624 36 -75.7624 37 -76.1565 38 -76.1564 39 -76.1565 40 -76.1564 41 -75.9233 42 -75.9233 43 -75.9233 44 -75.9233 45 -75.8520 46 -75.8520 47 -75.8520 48 -75.8520 49 -39.6534 50 -39.6534 51 -39.6534 52 -39.6534 53 -39.0815 54 -39.0814 55 -39.0815 56 -39.0814 57 -38.6904 58 -38.6904 59 -38.6904 60 -38.6904 61 -39.3594 62 -39.3596 63 -39.3594 64 -39.3596 65 -39.7747 66 -39.7747 67 -39.7747 68 -39.7747 69 -39.3513 70 -39.3513 71 -39.3513 72 -39.3513 73 -39.9855 74 -39.9855 75 -39.9855 76 -39.9855 77 -39.8068 78 -39.8068 79 -39.8068 80 -39.8068 81 -39.3371 82 -39.3371 83 -39.3371 84 -39.3371 85 -39.0893 86 -39.0893 87 -39.0893 88 -39.0893 89 -39.4702 90 -39.4702 91 -39.4702 92 -39.4702 93 -39.7896 94 -39.7895 95 -39.7896 96 -39.7895 E-fermi : -1.0892 XC(G=0): -8.2090 alpha+bet : -6.6556 Fermi energy: -1.0891690537 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8661 2.00000 2 -23.8648 2.00000 3 -23.8637 2.00000 4 -23.8625 2.00000 5 -21.3377 2.00000 6 -21.3374 2.00000 7 -21.1318 2.00000 8 -21.1310 2.00000 9 -20.8971 2.00000 10 -20.8963 2.00000 11 -20.7922 2.00000 12 -20.7903 2.00000 13 -20.7752 2.00000 14 -20.7729 2.00000 15 -20.6408 2.00000 16 -20.6406 2.00000 17 -20.5960 2.00000 18 -20.5950 2.00000 19 -20.5177 2.00000 20 -20.5176 2.00000 21 -20.4929 2.00000 22 -20.4921 2.00000 23 -20.4377 2.00000 24 -20.4376 2.00000 25 -20.2968 2.00000 26 -20.2967 2.00000 27 -20.2444 2.00000 28 -20.2444 2.00000 29 -19.6291 2.00000 30 -19.6262 2.00000 31 -19.6250 2.00000 32 -19.6225 2.00000 33 -19.6008 2.00000 34 -19.6005 2.00000 35 -19.5986 2.00000 36 -19.5975 2.00000 37 -19.5655 2.00000 38 -19.5650 2.00000 39 -19.5634 2.00000 40 -19.5624 2.00000 41 -9.6198 2.00000 42 -9.5861 2.00000 43 -9.5757 2.00000 44 -9.5401 2.00000 45 -8.9043 2.00000 46 -8.9003 2.00000 47 -8.7332 2.00000 48 -8.7326 2.00000 49 -8.6071 2.00000 50 -8.6026 2.00000 51 -8.5938 2.00000 52 -8.5731 2.00000 53 -8.4096 2.00000 54 -8.3971 2.00000 55 -8.3627 2.00000 56 -8.3603 2.00000 57 -8.1018 2.00000 58 -8.0884 2.00000 59 -7.9530 2.00000 60 -7.9370 2.00000 61 -7.6644 2.00000 62 -7.6566 2.00000 63 -7.5875 2.00000 64 -7.5758 2.00000 65 -7.4765 2.00000 66 -7.4579 2.00000 67 -7.4549 2.00000 68 -7.4248 2.00000 69 -7.2737 2.00000 70 -7.2509 2.00000 71 -7.1030 2.00000 72 -7.0653 2.00000 73 -7.0191 2.00000 74 -7.0083 2.00000 75 -6.9116 2.00000 76 -6.8974 2.00000 77 -6.8467 2.00000 78 -6.7684 2.00000 79 -6.7023 2.00000 80 -6.6236 2.00000 81 -6.3787 2.00000 82 -6.3631 2.00000 83 -6.3479 2.00000 84 -6.2920 2.00000 85 -6.1703 2.00000 86 -6.1414 2.00000 87 -6.0562 2.00000 88 -6.0365 2.00000 89 -5.9153 2.00000 90 -5.8297 2.00000 91 -5.7795 2.00000 92 -5.7487 2.00000 93 -5.7146 2.00000 94 -5.6615 2.00000 95 -5.2680 2.00000 96 -5.2595 2.00000 97 -5.2435 2.00000 98 -5.2253 2.00000 99 -5.1961 2.00000 100 -5.1606 2.00000 101 -5.1277 2.00000 102 -5.0926 2.00000 103 -5.0743 2.00000 104 -5.0226 2.00000 105 -3.8502 2.00000 106 -3.8397 2.00000 107 -3.7133 2.00000 108 -3.7102 2.00000 109 -3.6684 2.00000 110 -3.6580 2.00000 111 -3.6562 2.00000 112 -3.6562 2.00000 113 -3.6117 2.00000 114 -3.5394 2.00000 115 -3.5176 2.00000 116 -3.4894 2.00000 117 -3.4448 2.00000 118 -3.3803 2.00000 119 -3.3478 2.00000 120 -3.2825 2.00000 121 -3.2787 2.00000 122 -3.2715 2.00000 123 -3.2644 2.00000 124 -3.2465 2.00000 125 -3.2337 2.00000 126 -3.2329 2.00000 127 -3.2159 2.00000 128 -3.2100 2.00000 129 -3.1434 2.00000 130 -3.1418 2.00000 131 -2.8494 2.00000 132 -2.8470 2.00000 133 -2.7327 2.00000 134 -2.7216 2.00000 135 -2.6763 2.00000 136 -2.6752 2.00000 137 -2.5900 2.00000 138 -2.5567 2.00000 139 -2.5376 2.00000 140 -2.5062 2.00000 141 -2.4818 2.00000 142 -2.4671 2.00000 143 -2.4010 2.00000 144 -2.3935 2.00000 145 -2.2223 2.00000 146 -2.2041 2.00000 147 -1.9571 2.00000 148 -1.9473 2.00000 149 -1.5176 2.00000 150 -1.5062 2.00000 151 -1.4989 2.00000 152 -1.4931 2.00000 153 -1.4619 2.00000 154 -1.4533 2.00000 155 -1.4498 2.00000 156 -1.4470 2.00000 157 -1.4385 2.00000 158 -1.4184 2.00000 159 -1.4126 2.00000 160 -1.3788 2.00000 161 3.6061 0.00000 162 3.9727 0.00000 163 4.0929 0.00000 164 4.8766 0.00000 165 5.2265 0.00000 166 5.9087 0.00000 167 6.4528 0.00000 168 6.7265 0.00000 169 6.8346 0.00000 170 6.8813 0.00000 171 6.9819 0.00000 172 7.0185 0.00000 173 7.2159 0.00000 174 7.2435 0.00000 175 7.2487 0.00000 176 7.2772 0.00000 177 7.4376 0.00000 178 7.4647 0.00000 179 7.4747 0.00000 180 7.5162 0.00000 181 7.6771 0.00000 182 7.7794 0.00000 183 7.8256 0.00000 184 7.9443 0.00000 185 7.9823 0.00000 186 8.0408 0.00000 187 8.0708 0.00000 188 8.1399 0.00000 189 8.1531 0.00000 190 8.2661 0.00000 191 8.3149 0.00000 192 8.3432 0.00000 193 8.4633 0.00000 194 8.5818 0.00000 195 8.6412 0.00000 196 8.6425 0.00000 197 8.6935 0.00000 198 8.7163 0.00000 199 8.8310 0.00000 200 9.0260 0.00000 201 9.0702 0.00000 202 9.0752 0.00000 203 9.1571 0.00000 204 9.1723 0.00000 205 9.2918 0.00000 206 9.3524 0.00000 207 9.3946 0.00000 208 9.5180 0.00000 209 9.5358 0.00000 210 9.6230 0.00000 211 9.6572 0.00000 212 9.6946 0.00000 213 9.7566 0.00000 214 9.8297 0.00000 215 9.8977 0.00000 216 10.0421 0.00000 217 10.0663 0.00000 218 10.1237 0.00000 219 10.1595 0.00000 220 10.2098 0.00000 221 10.2655 0.00000 222 10.3055 0.00000 223 10.3165 0.00000 224 10.5103 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8609 2.00000 2 -23.8598 2.00000 3 -23.8591 2.00000 4 -23.8577 2.00000 5 -21.3184 2.00000 6 -21.3183 2.00000 7 -21.1472 2.00000 8 -21.1468 2.00000 9 -20.8760 2.00000 10 -20.8663 2.00000 11 -20.8224 2.00000 12 -20.8165 2.00000 13 -20.7872 2.00000 14 -20.7790 2.00000 15 -20.6797 2.00000 16 -20.6649 2.00000 17 -20.6232 2.00000 18 -20.5799 2.00000 19 -20.5347 2.00000 20 -20.5106 2.00000 21 -20.5083 2.00000 22 -20.5070 2.00000 23 -20.4329 2.00000 24 -20.4325 2.00000 25 -20.3244 2.00000 26 -20.2999 2.00000 27 -20.2864 2.00000 28 -20.2642 2.00000 29 -19.6288 2.00000 30 -19.6237 2.00000 31 -19.6190 2.00000 32 -19.6148 2.00000 33 -19.5925 2.00000 34 -19.5913 2.00000 35 -19.5660 2.00000 36 -19.5629 2.00000 37 -19.5545 2.00000 38 -19.5521 2.00000 39 -19.5228 2.00000 40 -19.5159 2.00000 41 -9.8152 2.00000 42 -9.7748 2.00000 43 -9.7223 2.00000 44 -9.6753 2.00000 45 -8.8258 2.00000 46 -8.8141 2.00000 47 -8.6451 2.00000 48 -8.6243 2.00000 49 -8.5951 2.00000 50 -8.5545 2.00000 51 -8.4932 2.00000 52 -8.4498 2.00000 53 -8.3973 2.00000 54 -8.3502 2.00000 55 -8.2715 2.00000 56 -8.2218 2.00000 57 -8.0097 2.00000 58 -7.9759 2.00000 59 -7.9096 2.00000 60 -7.8715 2.00000 61 -7.7322 2.00000 62 -7.6992 2.00000 63 -7.6782 2.00000 64 -7.6228 2.00000 65 -7.5915 2.00000 66 -7.5116 2.00000 67 -7.4602 2.00000 68 -7.4235 2.00000 69 -7.2821 2.00000 70 -7.2733 2.00000 71 -7.1259 2.00000 72 -7.0502 2.00000 73 -6.9213 2.00000 74 -6.8968 2.00000 75 -6.8150 2.00000 76 -6.7883 2.00000 77 -6.7556 2.00000 78 -6.7137 2.00000 79 -6.6283 2.00000 80 -6.5866 2.00000 81 -6.5750 2.00000 82 -6.5234 2.00000 83 -6.4750 2.00000 84 -6.4049 2.00000 85 -6.1681 2.00000 86 -6.1483 2.00000 87 -5.9787 2.00000 88 -5.8524 2.00000 89 -5.8295 2.00000 90 -5.8074 2.00000 91 -5.7721 2.00000 92 -5.7320 2.00000 93 -5.7081 2.00000 94 -5.6635 2.00000 95 -5.3390 2.00000 96 -5.3100 2.00000 97 -5.2809 2.00000 98 -5.2740 2.00000 99 -5.2099 2.00000 100 -5.2049 2.00000 101 -5.1243 2.00000 102 -5.1121 2.00000 103 -5.0622 2.00000 104 -4.9953 2.00000 105 -3.8874 2.00000 106 -3.8515 2.00000 107 -3.8110 2.00000 108 -3.7956 2.00000 109 -3.7667 2.00000 110 -3.7502 2.00000 111 -3.6740 2.00000 112 -3.6488 2.00000 113 -3.6185 2.00000 114 -3.5650 2.00000 115 -3.5565 2.00000 116 -3.5467 2.00000 117 -3.4590 2.00000 118 -3.4505 2.00000 119 -3.4071 2.00000 120 -3.3688 2.00000 121 -3.3220 2.00000 122 -3.2845 2.00000 123 -3.2739 2.00000 124 -3.2612 2.00000 125 -3.2372 2.00000 126 -3.2210 2.00000 127 -3.1433 2.00000 128 -3.1366 2.00000 129 -3.0871 2.00000 130 -3.0724 2.00000 131 -2.8931 2.00000 132 -2.8861 2.00000 133 -2.7631 2.00000 134 -2.7237 2.00000 135 -2.7042 2.00000 136 -2.6782 2.00000 137 -2.6253 2.00000 138 -2.5785 2.00000 139 -2.5399 2.00000 140 -2.5272 2.00000 141 -2.4797 2.00000 142 -2.4420 2.00000 143 -2.4273 2.00000 144 -2.4018 2.00000 145 -2.2417 2.00000 146 -2.2111 2.00000 147 -2.0123 2.00000 148 -1.8846 2.00000 149 -1.5364 2.00000 150 -1.5272 2.00000 151 -1.5080 2.00000 152 -1.4976 2.00000 153 -1.4759 2.00000 154 -1.4686 2.00000 155 -1.4658 2.00000 156 -1.4486 2.00000 157 -1.4300 2.00000 158 -1.4106 2.00000 159 -1.3841 2.00000 160 -1.3782 2.00000 161 4.3740 0.00000 162 4.6037 0.00000 163 4.8122 0.00000 164 5.3446 0.00000 165 5.6747 0.00000 166 5.9211 0.00000 167 5.9700 0.00000 168 6.0925 0.00000 169 6.4539 0.00000 170 6.5770 0.00000 171 6.7083 0.00000 172 6.7890 0.00000 173 7.1090 0.00000 174 7.1680 0.00000 175 7.2809 0.00000 176 7.4533 0.00000 177 7.4877 0.00000 178 7.5382 0.00000 179 7.5982 0.00000 180 7.6419 0.00000 181 7.6958 0.00000 182 7.7389 0.00000 183 7.8017 0.00000 184 7.8058 0.00000 185 7.8784 0.00000 186 7.9280 0.00000 187 7.9978 0.00000 188 8.0230 0.00000 189 8.0669 0.00000 190 8.0959 0.00000 191 8.2129 0.00000 192 8.2763 0.00000 193 8.4000 0.00000 194 8.4689 0.00000 195 8.5491 0.00000 196 8.5907 0.00000 197 8.6228 0.00000 198 8.6638 0.00000 199 8.7638 0.00000 200 8.8865 0.00000 201 8.9158 0.00000 202 9.0463 0.00000 203 9.1401 0.00000 204 9.1646 0.00000 205 9.2494 0.00000 206 9.3413 0.00000 207 9.4024 0.00000 208 9.4778 0.00000 209 9.5061 0.00000 210 9.5402 0.00000 211 9.6845 0.00000 212 9.7540 0.00000 213 9.8540 0.00000 214 9.9081 0.00000 215 9.9790 0.00000 216 10.0413 0.00000 217 10.1253 0.00000 218 10.1763 0.00000 219 10.2076 0.00000 220 10.2193 0.00000 221 10.3171 0.00000 222 10.3631 0.00000 223 10.4265 0.00000 224 10.4349 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -23.8588 2.00000 2 -23.8581 2.00000 3 -23.8574 2.00000 4 -23.8566 2.00000 5 -21.3109 2.00000 6 -21.3107 2.00000 7 -21.1527 2.00000 8 -21.1525 2.00000 9 -20.8660 2.00000 10 -20.8611 2.00000 11 -20.8296 2.00000 12 -20.8165 2.00000 13 -20.7949 2.00000 14 -20.7859 2.00000 15 -20.6783 2.00000 16 -20.6760 2.00000 17 -20.6190 2.00000 18 -20.6163 2.00000 19 -20.5271 2.00000 20 -20.5201 2.00000 21 -20.5135 2.00000 22 -20.5084 2.00000 23 -20.4296 2.00000 24 -20.4284 2.00000 25 -20.3144 2.00000 26 -20.3137 2.00000 27 -20.2850 2.00000 28 -20.2849 2.00000 29 -19.6284 2.00000 30 -19.6267 2.00000 31 -19.6160 2.00000 32 -19.6147 2.00000 33 -19.5775 2.00000 34 -19.5759 2.00000 35 -19.5734 2.00000 36 -19.5721 2.00000 37 -19.5268 2.00000 38 -19.5257 2.00000 39 -19.5200 2.00000 40 -19.5190 2.00000 41 -9.8202 2.00000 42 -9.8163 2.00000 43 -9.7706 2.00000 44 -9.7664 2.00000 45 -8.7961 2.00000 46 -8.7818 2.00000 47 -8.6406 2.00000 48 -8.5981 2.00000 49 -8.5884 2.00000 50 -8.5424 2.00000 51 -8.5219 2.00000 52 -8.4240 2.00000 53 -8.3447 2.00000 54 -8.3129 2.00000 55 -8.2524 2.00000 56 -8.1694 2.00000 57 -8.0111 2.00000 58 -8.0099 2.00000 59 -7.8823 2.00000 60 -7.8698 2.00000 61 -7.7108 2.00000 62 -7.6927 2.00000 63 -7.6570 2.00000 64 -7.6470 2.00000 65 -7.5299 2.00000 66 -7.4928 2.00000 67 -7.4427 2.00000 68 -7.3893 2.00000 69 -7.2880 2.00000 70 -7.2712 2.00000 71 -7.1265 2.00000 72 -7.1142 2.00000 73 -6.9578 2.00000 74 -6.9258 2.00000 75 -6.8664 2.00000 76 -6.8327 2.00000 77 -6.7165 2.00000 78 -6.6612 2.00000 79 -6.6434 2.00000 80 -6.5957 2.00000 81 -6.5374 2.00000 82 -6.5302 2.00000 83 -6.4238 2.00000 84 -6.3984 2.00000 85 -6.1767 2.00000 86 -6.1586 2.00000 87 -5.9729 2.00000 88 -5.9324 2.00000 89 -5.8073 2.00000 90 -5.7395 2.00000 91 -5.7356 2.00000 92 -5.7247 2.00000 93 -5.7049 2.00000 94 -5.6921 2.00000 95 -5.3673 2.00000 96 -5.3470 2.00000 97 -5.2711 2.00000 98 -5.2243 2.00000 99 -5.2208 2.00000 100 -5.1832 2.00000 101 -5.1824 2.00000 102 -5.1682 2.00000 103 -4.9971 2.00000 104 -4.9964 2.00000 105 -3.9174 2.00000 106 -3.8714 2.00000 107 -3.8478 2.00000 108 -3.7867 2.00000 109 -3.7833 2.00000 110 -3.7680 2.00000 111 -3.7293 2.00000 112 -3.6939 2.00000 113 -3.6536 2.00000 114 -3.5997 2.00000 115 -3.5558 2.00000 116 -3.5217 2.00000 117 -3.4775 2.00000 118 -3.4500 2.00000 119 -3.3702 2.00000 120 -3.3342 2.00000 121 -3.3317 2.00000 122 -3.3037 2.00000 123 -3.2748 2.00000 124 -3.2696 2.00000 125 -3.2578 2.00000 126 -3.2325 2.00000 127 -3.1452 2.00000 128 -3.1226 2.00000 129 -3.0510 2.00000 130 -3.0482 2.00000 131 -2.9149 2.00000 132 -2.9101 2.00000 133 -2.7807 2.00000 134 -2.7733 2.00000 135 -2.6826 2.00000 136 -2.6675 2.00000 137 -2.6016 2.00000 138 -2.5568 2.00000 139 -2.5539 2.00000 140 -2.5103 2.00000 141 -2.4718 2.00000 142 -2.4631 2.00000 143 -2.4173 2.00000 144 -2.4149 2.00000 145 -2.2612 2.00000 146 -2.2505 2.00000 147 -1.9383 2.00000 148 -1.9341 2.00000 149 -1.5532 2.00000 150 -1.5415 2.00000 151 -1.5052 2.00000 152 -1.5003 2.00000 153 -1.4844 2.00000 154 -1.4721 2.00000 155 -1.4665 2.00000 156 -1.4536 2.00000 157 -1.4213 2.00000 158 -1.3959 2.00000 159 -1.3895 2.00000 160 -1.3705 2.00000 161 4.6714 0.00000 162 4.9179 0.00000 163 5.0615 0.00000 164 5.6462 0.00000 165 5.7971 0.00000 166 5.9820 0.00000 167 6.0631 0.00000 168 6.1709 0.00000 169 6.4513 0.00000 170 6.4815 0.00000 171 6.6235 0.00000 172 6.7517 0.00000 173 6.8610 0.00000 174 6.9411 0.00000 175 7.0681 0.00000 176 7.1230 0.00000 177 7.1961 0.00000 178 7.3901 0.00000 179 7.4549 0.00000 180 7.5395 0.00000 181 7.5979 0.00000 182 7.6170 0.00000 183 7.7811 0.00000 184 7.8250 0.00000 185 7.8298 0.00000 186 7.8725 0.00000 187 7.8904 0.00000 188 7.9755 0.00000 189 8.0632 0.00000 190 8.0954 0.00000 191 8.2363 0.00000 192 8.3865 0.00000 193 8.4169 0.00000 194 8.4219 0.00000 195 8.5401 0.00000 196 8.5704 0.00000 197 8.6502 0.00000 198 8.6506 0.00000 199 8.7333 0.00000 200 8.9828 0.00000 201 8.9983 0.00000 202 9.1535 0.00000 203 9.2069 0.00000 204 9.3268 0.00000 205 9.4263 0.00000 206 9.4282 0.00000 207 9.5352 0.00000 208 9.5431 0.00000 209 9.5681 0.00000 210 9.6240 0.00000 211 9.7535 0.00000 212 9.8524 0.00000 213 9.9211 0.00000 214 9.9582 0.00000 215 10.0364 0.00000 216 10.0981 0.00000 217 10.1017 0.00000 218 10.1536 0.00000 219 10.1550 0.00000 220 10.2175 0.00000 221 10.3142 0.00000 222 10.3426 0.00000 223 10.3475 0.00000 224 10.4479 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8626 2.00000 2 -23.8617 2.00000 3 -23.8606 2.00000 4 -23.8595 2.00000 5 -21.3243 2.00000 6 -21.3242 2.00000 7 -21.1431 2.00000 8 -21.1428 2.00000 9 -20.8821 2.00000 10 -20.8781 2.00000 11 -20.8069 2.00000 12 -20.8053 2.00000 13 -20.7788 2.00000 14 -20.7759 2.00000 15 -20.6617 2.00000 16 -20.6539 2.00000 17 -20.6155 2.00000 18 -20.5882 2.00000 19 -20.5330 2.00000 20 -20.5172 2.00000 21 -20.5069 2.00000 22 -20.5054 2.00000 23 -20.4301 2.00000 24 -20.4295 2.00000 25 -20.3156 2.00000 26 -20.3016 2.00000 27 -20.2692 2.00000 28 -20.2562 2.00000 29 -19.6308 2.00000 30 -19.6251 2.00000 31 -19.6226 2.00000 32 -19.6179 2.00000 33 -19.5973 2.00000 34 -19.5949 2.00000 35 -19.5788 2.00000 36 -19.5754 2.00000 37 -19.5614 2.00000 38 -19.5551 2.00000 39 -19.5384 2.00000 40 -19.5314 2.00000 41 -9.7361 2.00000 42 -9.6906 2.00000 43 -9.6663 2.00000 44 -9.6148 2.00000 45 -8.8558 2.00000 46 -8.8410 2.00000 47 -8.6712 2.00000 48 -8.6519 2.00000 49 -8.6094 2.00000 50 -8.5793 2.00000 51 -8.5403 2.00000 52 -8.5051 2.00000 53 -8.4179 2.00000 54 -8.3811 2.00000 55 -8.2970 2.00000 56 -8.2941 2.00000 57 -8.0120 2.00000 58 -8.0044 2.00000 59 -7.9246 2.00000 60 -7.8944 2.00000 61 -7.6998 2.00000 62 -7.6681 2.00000 63 -7.6371 2.00000 64 -7.5791 2.00000 65 -7.5610 2.00000 66 -7.4854 2.00000 67 -7.4806 2.00000 68 -7.4364 2.00000 69 -7.2863 2.00000 70 -7.2598 2.00000 71 -7.1170 2.00000 72 -7.0461 2.00000 73 -6.9609 2.00000 74 -6.9372 2.00000 75 -6.8648 2.00000 76 -6.8063 2.00000 77 -6.7877 2.00000 78 -6.7107 2.00000 79 -6.6510 2.00000 80 -6.5611 2.00000 81 -6.4996 2.00000 82 -6.4745 2.00000 83 -6.4522 2.00000 84 -6.4480 2.00000 85 -6.1682 2.00000 86 -6.1420 2.00000 87 -5.9503 2.00000 88 -5.9190 2.00000 89 -5.8936 2.00000 90 -5.8622 2.00000 91 -5.7850 2.00000 92 -5.7458 2.00000 93 -5.7081 2.00000 94 -5.6805 2.00000 95 -5.3364 2.00000 96 -5.3106 2.00000 97 -5.2930 2.00000 98 -5.2685 2.00000 99 -5.1834 2.00000 100 -5.1683 2.00000 101 -5.1192 2.00000 102 -5.0880 2.00000 103 -5.0649 2.00000 104 -5.0268 2.00000 105 -3.8574 2.00000 106 -3.8327 2.00000 107 -3.7761 2.00000 108 -3.7492 2.00000 109 -3.7139 2.00000 110 -3.7046 2.00000 111 -3.6499 2.00000 112 -3.6393 2.00000 113 -3.6227 2.00000 114 -3.5680 2.00000 115 -3.5146 2.00000 116 -3.4974 2.00000 117 -3.4379 2.00000 118 -3.4192 2.00000 119 -3.3903 2.00000 120 -3.3584 2.00000 121 -3.3080 2.00000 122 -3.2896 2.00000 123 -3.2701 2.00000 124 -3.2602 2.00000 125 -3.2367 2.00000 126 -3.2244 2.00000 127 -3.1875 2.00000 128 -3.1725 2.00000 129 -3.1059 2.00000 130 -3.0864 2.00000 131 -2.8761 2.00000 132 -2.8703 2.00000 133 -2.7657 2.00000 134 -2.7442 2.00000 135 -2.6911 2.00000 136 -2.6686 2.00000 137 -2.6188 2.00000 138 -2.5956 2.00000 139 -2.5434 2.00000 140 -2.5283 2.00000 141 -2.4505 2.00000 142 -2.4364 2.00000 143 -2.4301 2.00000 144 -2.4092 2.00000 145 -2.2382 2.00000 146 -2.2133 2.00000 147 -1.9847 2.00000 148 -1.9100 2.00000 149 -1.5162 2.00000 150 -1.5017 2.00000 151 -1.4960 2.00000 152 -1.4850 2.00000 153 -1.4742 2.00000 154 -1.4620 2.00000 155 -1.4588 2.00000 156 -1.4522 2.00000 157 -1.4384 2.00000 158 -1.4238 2.00000 159 -1.3934 2.00000 160 -1.3793 2.00000 161 4.0307 0.00000 162 4.2885 0.00000 163 4.5082 0.00000 164 5.0912 0.00000 165 5.4733 0.00000 166 5.9502 0.00000 167 6.3238 0.00000 168 6.3961 0.00000 169 6.6447 0.00000 170 6.7289 0.00000 171 6.7911 0.00000 172 6.9150 0.00000 173 7.1206 0.00000 174 7.2060 0.00000 175 7.2545 0.00000 176 7.3614 0.00000 177 7.3780 0.00000 178 7.4436 0.00000 179 7.5171 0.00000 180 7.5655 0.00000 181 7.6487 0.00000 182 7.7405 0.00000 183 7.8140 0.00000 184 7.8726 0.00000 185 7.9246 0.00000 186 7.9545 0.00000 187 8.0344 0.00000 188 8.0707 0.00000 189 8.1236 0.00000 190 8.2248 0.00000 191 8.2288 0.00000 192 8.3793 0.00000 193 8.4353 0.00000 194 8.4879 0.00000 195 8.5683 0.00000 196 8.6253 0.00000 197 8.6399 0.00000 198 8.7385 0.00000 199 8.8225 0.00000 200 8.9055 0.00000 201 8.9384 0.00000 202 9.0004 0.00000 203 9.1149 0.00000 204 9.1816 0.00000 205 9.2599 0.00000 206 9.3021 0.00000 207 9.4019 0.00000 208 9.4425 0.00000 209 9.5203 0.00000 210 9.5740 0.00000 211 9.6881 0.00000 212 9.7119 0.00000 213 9.8459 0.00000 214 9.8891 0.00000 215 9.9059 0.00000 216 10.0165 0.00000 217 10.0558 0.00000 218 10.0966 0.00000 219 10.1624 0.00000 220 10.2356 0.00000 221 10.2888 0.00000 222 10.3314 0.00000 223 10.3897 0.00000 224 10.4869 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8579 2.00000 2 -23.8574 2.00000 3 -23.8564 2.00000 4 -23.8556 2.00000 5 -21.3017 2.00000 6 -21.3016 2.00000 7 -21.1636 2.00000 8 -21.1634 2.00000 9 -20.8527 2.00000 10 -20.8455 2.00000 11 -20.8216 2.00000 12 -20.8207 2.00000 13 -20.7798 2.00000 14 -20.7774 2.00000 15 -20.6942 2.00000 16 -20.6787 2.00000 17 -20.6263 2.00000 18 -20.6019 2.00000 19 -20.5530 2.00000 20 -20.5340 2.00000 21 -20.5246 2.00000 22 -20.5195 2.00000 23 -20.4175 2.00000 24 -20.4163 2.00000 25 -20.3284 2.00000 26 -20.3170 2.00000 27 -20.2879 2.00000 28 -20.2769 2.00000 29 -19.6340 2.00000 30 -19.6320 2.00000 31 -19.6237 2.00000 32 -19.6210 2.00000 33 -19.5855 2.00000 34 -19.5803 2.00000 35 -19.5672 2.00000 36 -19.5667 2.00000 37 -19.5332 2.00000 38 -19.5229 2.00000 39 -19.5150 2.00000 40 -19.5043 2.00000 41 -9.8324 2.00000 42 -9.7698 2.00000 43 -9.7513 2.00000 44 -9.6813 2.00000 45 -8.7935 2.00000 46 -8.7641 2.00000 47 -8.6450 2.00000 48 -8.6279 2.00000 49 -8.6062 2.00000 50 -8.5677 2.00000 51 -8.5034 2.00000 52 -8.4345 2.00000 53 -8.3992 2.00000 54 -8.3694 2.00000 55 -8.2331 2.00000 56 -8.2088 2.00000 57 -7.9298 2.00000 58 -7.8981 2.00000 59 -7.8836 2.00000 60 -7.8586 2.00000 61 -7.6711 2.00000 62 -7.6661 2.00000 63 -7.6265 2.00000 64 -7.5700 2.00000 65 -7.5311 2.00000 66 -7.5088 2.00000 67 -7.4695 2.00000 68 -7.4400 2.00000 69 -7.3136 2.00000 70 -7.3092 2.00000 71 -7.1248 2.00000 72 -7.0772 2.00000 73 -6.9200 2.00000 74 -6.8952 2.00000 75 -6.8305 2.00000 76 -6.7806 2.00000 77 -6.7427 2.00000 78 -6.7169 2.00000 79 -6.6476 2.00000 80 -6.6005 2.00000 81 -6.5352 2.00000 82 -6.4861 2.00000 83 -6.4686 2.00000 84 -6.3678 2.00000 85 -6.1618 2.00000 86 -6.1440 2.00000 87 -6.0001 2.00000 88 -5.9247 2.00000 89 -5.9125 2.00000 90 -5.8955 2.00000 91 -5.7882 2.00000 92 -5.7531 2.00000 93 -5.7157 2.00000 94 -5.6861 2.00000 95 -5.4304 2.00000 96 -5.3923 2.00000 97 -5.3721 2.00000 98 -5.3133 2.00000 99 -5.2641 2.00000 100 -5.2461 2.00000 101 -5.0836 2.00000 102 -5.0817 2.00000 103 -5.0315 2.00000 104 -4.9834 2.00000 105 -3.8618 2.00000 106 -3.8280 2.00000 107 -3.8088 2.00000 108 -3.7757 2.00000 109 -3.7395 2.00000 110 -3.7279 2.00000 111 -3.6853 2.00000 112 -3.6664 2.00000 113 -3.6233 2.00000 114 -3.5982 2.00000 115 -3.5457 2.00000 116 -3.5000 2.00000 117 -3.4695 2.00000 118 -3.4467 2.00000 119 -3.3858 2.00000 120 -3.3528 2.00000 121 -3.3215 2.00000 122 -3.3109 2.00000 123 -3.2798 2.00000 124 -3.2715 2.00000 125 -3.2593 2.00000 126 -3.2484 2.00000 127 -3.1555 2.00000 128 -3.1470 2.00000 129 -3.0320 2.00000 130 -3.0112 2.00000 131 -2.9277 2.00000 132 -2.9133 2.00000 133 -2.8369 2.00000 134 -2.7417 2.00000 135 -2.7198 2.00000 136 -2.6773 2.00000 137 -2.6264 2.00000 138 -2.5863 2.00000 139 -2.5680 2.00000 140 -2.5393 2.00000 141 -2.5201 2.00000 142 -2.4608 2.00000 143 -2.4157 2.00000 144 -2.4081 2.00000 145 -2.2653 2.00000 146 -2.2242 2.00000 147 -1.9829 2.00000 148 -1.9094 2.00000 149 -1.5113 2.00000 150 -1.5042 2.00000 151 -1.4905 2.00000 152 -1.4762 2.00000 153 -1.4667 2.00000 154 -1.4616 2.00000 155 -1.4485 2.00000 156 -1.4453 2.00000 157 -1.4349 2.00000 158 -1.4208 2.00000 159 -1.3953 2.00000 160 -1.3813 2.00000 161 4.7509 0.00000 162 4.8807 0.00000 163 5.1613 0.00000 164 5.4502 0.00000 165 5.8404 0.00000 166 5.9720 0.00000 167 6.0894 0.00000 168 6.1924 0.00000 169 6.4428 0.00000 170 6.4901 0.00000 171 6.6771 0.00000 172 6.7850 0.00000 173 6.8998 0.00000 174 6.9351 0.00000 175 7.0819 0.00000 176 7.1924 0.00000 177 7.2795 0.00000 178 7.2955 0.00000 179 7.4007 0.00000 180 7.4243 0.00000 181 7.5142 0.00000 182 7.5875 0.00000 183 7.6280 0.00000 184 7.7394 0.00000 185 7.8326 0.00000 186 7.8787 0.00000 187 7.9063 0.00000 188 8.0094 0.00000 189 8.0690 0.00000 190 8.0945 0.00000 191 8.2467 0.00000 192 8.2818 0.00000 193 8.3370 0.00000 194 8.3822 0.00000 195 8.4386 0.00000 196 8.5722 0.00000 197 8.6748 0.00000 198 8.7334 0.00000 199 8.8439 0.00000 200 8.8944 0.00000 201 9.0342 0.00000 202 9.0716 0.00000 203 9.1117 0.00000 204 9.1681 0.00000 205 9.2356 0.00000 206 9.3766 0.00000 207 9.4743 0.00000 208 9.5335 0.00000 209 9.5772 0.00000 210 9.6319 0.00000 211 9.6807 0.00000 212 9.7319 0.00000 213 9.8109 0.00000 214 9.8429 0.00000 215 9.9948 0.00000 216 10.0077 0.00000 217 10.0981 0.00000 218 10.1262 0.00000 219 10.1811 0.00000 220 10.2668 0.00000 221 10.2764 0.00000 222 10.2980 0.00000 223 10.4728 0.00000 224 10.5509 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -23.8552 2.00000 2 -23.8546 2.00000 3 -23.8541 2.00000 4 -23.8535 2.00000 5 -21.2844 2.00000 6 -21.2843 2.00000 7 -21.1800 2.00000 8 -21.1798 2.00000 9 -20.8295 2.00000 10 -20.8268 2.00000 11 -20.8209 2.00000 12 -20.8183 2.00000 13 -20.7758 2.00000 14 -20.7753 2.00000 15 -20.7140 2.00000 16 -20.7112 2.00000 17 -20.6226 2.00000 18 -20.6225 2.00000 19 -20.5617 2.00000 20 -20.5475 2.00000 21 -20.5393 2.00000 22 -20.5275 2.00000 23 -20.4082 2.00000 24 -20.4077 2.00000 25 -20.3341 2.00000 26 -20.3326 2.00000 27 -20.2899 2.00000 28 -20.2888 2.00000 29 -19.6381 2.00000 30 -19.6367 2.00000 31 -19.6266 2.00000 32 -19.6255 2.00000 33 -19.5697 2.00000 34 -19.5693 2.00000 35 -19.5690 2.00000 36 -19.5678 2.00000 37 -19.5131 2.00000 38 -19.5089 2.00000 39 -19.4998 2.00000 40 -19.4965 2.00000 41 -9.8681 2.00000 42 -9.8095 2.00000 43 -9.7696 2.00000 44 -9.6966 2.00000 45 -8.7318 2.00000 46 -8.6590 2.00000 47 -8.6465 2.00000 48 -8.6155 2.00000 49 -8.5870 2.00000 50 -8.5862 2.00000 51 -8.5410 2.00000 52 -8.4273 2.00000 53 -8.3855 2.00000 54 -8.3699 2.00000 55 -8.2156 2.00000 56 -8.1736 2.00000 57 -7.9247 2.00000 58 -7.9141 2.00000 59 -7.8871 2.00000 60 -7.8351 2.00000 61 -7.6591 2.00000 62 -7.5825 2.00000 63 -7.5535 2.00000 64 -7.5513 2.00000 65 -7.5094 2.00000 66 -7.4316 2.00000 67 -7.4091 2.00000 68 -7.3966 2.00000 69 -7.3344 2.00000 70 -7.3281 2.00000 71 -7.1551 2.00000 72 -7.1349 2.00000 73 -6.9304 2.00000 74 -6.9057 2.00000 75 -6.8918 2.00000 76 -6.8263 2.00000 77 -6.8136 2.00000 78 -6.7276 2.00000 79 -6.6992 2.00000 80 -6.6917 2.00000 81 -6.4003 2.00000 82 -6.3887 2.00000 83 -6.3004 2.00000 84 -6.2877 2.00000 85 -6.1440 2.00000 86 -6.1193 2.00000 87 -6.0543 2.00000 88 -6.0123 2.00000 89 -5.9934 2.00000 90 -5.9611 2.00000 91 -5.8019 2.00000 92 -5.7525 2.00000 93 -5.7418 2.00000 94 -5.6726 2.00000 95 -5.4562 2.00000 96 -5.4490 2.00000 97 -5.4419 2.00000 98 -5.4205 2.00000 99 -5.3105 2.00000 100 -5.2762 2.00000 101 -5.1002 2.00000 102 -5.0717 2.00000 103 -4.9744 2.00000 104 -4.9701 2.00000 105 -3.8760 2.00000 106 -3.8236 2.00000 107 -3.7965 2.00000 108 -3.7714 2.00000 109 -3.7541 2.00000 110 -3.7381 2.00000 111 -3.6968 2.00000 112 -3.6619 2.00000 113 -3.6307 2.00000 114 -3.6128 2.00000 115 -3.5686 2.00000 116 -3.5285 2.00000 117 -3.4404 2.00000 118 -3.4397 2.00000 119 -3.3466 2.00000 120 -3.3329 2.00000 121 -3.3312 2.00000 122 -3.3140 2.00000 123 -3.3124 2.00000 124 -3.2974 2.00000 125 -3.2727 2.00000 126 -3.2637 2.00000 127 -3.1400 2.00000 128 -3.1322 2.00000 129 -2.9808 2.00000 130 -2.9803 2.00000 131 -2.9722 2.00000 132 -2.9188 2.00000 133 -2.8131 2.00000 134 -2.7760 2.00000 135 -2.7077 2.00000 136 -2.7045 2.00000 137 -2.6239 2.00000 138 -2.6148 2.00000 139 -2.5795 2.00000 140 -2.5756 2.00000 141 -2.5336 2.00000 142 -2.5252 2.00000 143 -2.4135 2.00000 144 -2.4022 2.00000 145 -2.2575 2.00000 146 -2.2387 2.00000 147 -1.9512 2.00000 148 -1.9459 2.00000 149 -1.5283 2.00000 150 -1.4956 2.00000 151 -1.4823 2.00000 152 -1.4642 2.00000 153 -1.4528 2.00000 154 -1.4432 2.00000 155 -1.4363 2.00000 156 -1.4356 2.00000 157 -1.4307 2.00000 158 -1.4193 2.00000 159 -1.4101 2.00000 160 -1.3802 2.00000 161 5.4217 0.00000 162 5.4714 0.00000 163 5.6315 0.00000 164 5.7289 0.00000 165 5.8422 0.00000 166 5.8566 0.00000 167 6.0425 0.00000 168 6.1404 0.00000 169 6.3739 0.00000 170 6.4968 0.00000 171 6.5460 0.00000 172 6.5660 0.00000 173 6.6103 0.00000 174 6.6160 0.00000 175 6.8924 0.00000 176 7.0742 0.00000 177 7.1852 0.00000 178 7.2040 0.00000 179 7.3304 0.00000 180 7.3816 0.00000 181 7.3938 0.00000 182 7.4815 0.00000 183 7.5144 0.00000 184 7.5538 0.00000 185 7.7567 0.00000 186 7.8036 0.00000 187 7.8613 0.00000 188 7.9147 0.00000 189 7.9864 0.00000 190 8.0103 0.00000 191 8.0917 0.00000 192 8.1382 0.00000 193 8.3843 0.00000 194 8.4485 0.00000 195 8.4900 0.00000 196 8.5433 0.00000 197 8.5629 0.00000 198 8.5892 0.00000 199 8.8109 0.00000 200 8.8681 0.00000 201 8.9959 0.00000 202 9.0399 0.00000 203 9.1262 0.00000 204 9.1919 0.00000 205 9.2663 0.00000 206 9.3907 0.00000 207 9.4698 0.00000 208 9.5825 0.00000 209 9.5963 0.00000 210 9.6240 0.00000 211 9.7980 0.00000 212 9.8978 0.00000 213 9.9915 0.00000 214 9.9939 0.00000 215 10.0322 0.00000 216 10.0825 0.00000 217 10.1167 0.00000 218 10.2169 0.00000 219 10.2673 0.00000 220 10.2953 0.00000 221 10.3300 0.00000 222 10.4337 0.00000 223 10.5242 0.00000 224 10.5281 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -23.8581 2.00000 2 -23.8574 2.00000 3 -23.8567 2.00000 4 -23.8554 2.00000 5 -21.3051 2.00000 6 -21.3050 2.00000 7 -21.1592 2.00000 8 -21.1590 2.00000 9 -20.8604 2.00000 10 -20.8451 2.00000 11 -20.8307 2.00000 12 -20.8242 2.00000 13 -20.7885 2.00000 14 -20.7798 2.00000 15 -20.7005 2.00000 16 -20.6781 2.00000 17 -20.6297 2.00000 18 -20.5892 2.00000 19 -20.5483 2.00000 20 -20.5224 2.00000 21 -20.5178 2.00000 22 -20.5139 2.00000 23 -20.4252 2.00000 24 -20.4240 2.00000 25 -20.3288 2.00000 26 -20.3067 2.00000 27 -20.2975 2.00000 28 -20.2775 2.00000 29 -19.6305 2.00000 30 -19.6279 2.00000 31 -19.6204 2.00000 32 -19.6167 2.00000 33 -19.5869 2.00000 34 -19.5833 2.00000 35 -19.5645 2.00000 36 -19.5596 2.00000 37 -19.5360 2.00000 38 -19.5285 2.00000 39 -19.5091 2.00000 40 -19.5000 2.00000 41 -9.8635 2.00000 42 -9.8040 2.00000 43 -9.7751 2.00000 44 -9.7110 2.00000 45 -8.7983 2.00000 46 -8.7868 2.00000 47 -8.6522 2.00000 48 -8.6227 2.00000 49 -8.5861 2.00000 50 -8.5589 2.00000 51 -8.4757 2.00000 52 -8.4085 2.00000 53 -8.3647 2.00000 54 -8.3380 2.00000 55 -8.2241 2.00000 56 -8.1757 2.00000 57 -7.9701 2.00000 58 -7.8996 2.00000 59 -7.8707 2.00000 60 -7.8642 2.00000 61 -7.7108 2.00000 62 -7.6924 2.00000 63 -7.6703 2.00000 64 -7.6389 2.00000 65 -7.5817 2.00000 66 -7.5032 2.00000 67 -7.4531 2.00000 68 -7.4044 2.00000 69 -7.3083 2.00000 70 -7.3017 2.00000 71 -7.1236 2.00000 72 -7.0710 2.00000 73 -6.8995 2.00000 74 -6.8457 2.00000 75 -6.8302 2.00000 76 -6.7623 2.00000 77 -6.7312 2.00000 78 -6.7125 2.00000 79 -6.6952 2.00000 80 -6.6365 2.00000 81 -6.5301 2.00000 82 -6.4945 2.00000 83 -6.4840 2.00000 84 -6.3559 2.00000 85 -6.1510 2.00000 86 -6.1471 2.00000 87 -6.0354 2.00000 88 -5.8849 2.00000 89 -5.8492 2.00000 90 -5.8444 2.00000 91 -5.7530 2.00000 92 -5.7362 2.00000 93 -5.7136 2.00000 94 -5.6672 2.00000 95 -5.3949 2.00000 96 -5.3568 2.00000 97 -5.3227 2.00000 98 -5.2783 2.00000 99 -5.2673 2.00000 100 -5.2442 2.00000 101 -5.1225 2.00000 102 -5.1109 2.00000 103 -5.0379 2.00000 104 -4.9585 2.00000 105 -3.8955 2.00000 106 -3.8451 2.00000 107 -3.8312 2.00000 108 -3.7963 2.00000 109 -3.7790 2.00000 110 -3.7683 2.00000 111 -3.7168 2.00000 112 -3.6616 2.00000 113 -3.6464 2.00000 114 -3.5779 2.00000 115 -3.5691 2.00000 116 -3.5282 2.00000 117 -3.4870 2.00000 118 -3.4592 2.00000 119 -3.3791 2.00000 120 -3.3628 2.00000 121 -3.3177 2.00000 122 -3.3089 2.00000 123 -3.2890 2.00000 124 -3.2791 2.00000 125 -3.2373 2.00000 126 -3.2317 2.00000 127 -3.1259 2.00000 128 -3.1209 2.00000 129 -3.0537 2.00000 130 -3.0266 2.00000 131 -2.9234 2.00000 132 -2.9141 2.00000 133 -2.8413 2.00000 134 -2.7168 2.00000 135 -2.6946 2.00000 136 -2.6358 2.00000 137 -2.6194 2.00000 138 -2.6044 2.00000 139 -2.5659 2.00000 140 -2.5342 2.00000 141 -2.5287 2.00000 142 -2.4544 2.00000 143 -2.4126 2.00000 144 -2.4005 2.00000 145 -2.2649 2.00000 146 -2.2165 2.00000 147 -2.0120 2.00000 148 -1.8848 2.00000 149 -1.5341 2.00000 150 -1.5269 2.00000 151 -1.4997 2.00000 152 -1.4944 2.00000 153 -1.4826 2.00000 154 -1.4689 2.00000 155 -1.4560 2.00000 156 -1.4344 2.00000 157 -1.4296 2.00000 158 -1.4069 2.00000 159 -1.3923 2.00000 160 -1.3770 2.00000 161 4.9688 0.00000 162 5.1070 0.00000 163 5.3368 0.00000 164 5.5066 0.00000 165 5.6403 0.00000 166 5.7305 0.00000 167 5.9426 0.00000 168 6.0023 0.00000 169 6.2607 0.00000 170 6.4229 0.00000 171 6.5611 0.00000 172 6.8420 0.00000 173 6.9381 0.00000 174 7.0591 0.00000 175 7.1629 0.00000 176 7.2452 0.00000 177 7.2789 0.00000 178 7.4174 0.00000 179 7.4506 0.00000 180 7.5052 0.00000 181 7.5762 0.00000 182 7.6598 0.00000 183 7.7067 0.00000 184 7.7609 0.00000 185 7.8495 0.00000 186 7.9065 0.00000 187 7.9710 0.00000 188 7.9925 0.00000 189 8.0602 0.00000 190 8.1097 0.00000 191 8.2060 0.00000 192 8.3084 0.00000 193 8.3277 0.00000 194 8.4299 0.00000 195 8.5083 0.00000 196 8.6010 0.00000 197 8.6524 0.00000 198 8.7591 0.00000 199 8.8839 0.00000 200 8.8976 0.00000 201 8.9749 0.00000 202 9.0618 0.00000 203 9.0831 0.00000 204 9.2067 0.00000 205 9.2634 0.00000 206 9.3641 0.00000 207 9.3903 0.00000 208 9.5219 0.00000 209 9.5571 0.00000 210 9.5916 0.00000 211 9.6948 0.00000 212 9.7297 0.00000 213 9.8120 0.00000 214 9.8480 0.00000 215 9.9362 0.00000 216 10.0119 0.00000 217 10.1109 0.00000 218 10.1332 0.00000 219 10.1829 0.00000 220 10.2243 0.00000 221 10.2997 0.00000 222 10.3553 0.00000 223 10.4185 0.00000 224 10.4895 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.001 9.599 0.000 0.000 -0.000 0.000 0.000 -0.000 9.599 30.527 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 7.131 0.001 0.000 10.503 0.001 -0.000 0.000 0.000 0.001 7.130 0.001 0.001 10.502 0.001 -0.000 -0.000 0.000 0.001 7.131 -0.000 0.001 10.503 0.000 0.000 10.503 0.001 -0.000 14.619 0.002 -0.000 0.000 0.000 0.001 10.502 0.001 0.002 14.618 0.001 -0.000 -0.000 -0.000 0.001 10.503 -0.000 0.001 14.620 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 1.095 -0.064 0.000 0.000 0.000 0.000 0.000 0.000 0.008 0.002 0.003 0.009 -0.000 -0.064 0.004 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.142 0.001 0.005 -0.016 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.144 0.003 -0.000 -0.017 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.003 0.141 -0.001 -0.000 -0.016 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 -0.000 -0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.017 -0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 -0.016 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.008 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.025 0.016 0.003 0.010 -0.016 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.016 0.065 -0.017 0.006 0.001 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.017 0.027 0.007 -0.018 0.009 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.006 0.007 0.022 -0.022 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 0.001 -0.018 -0.022 0.043 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2784286 Edisp (eV): -5.66777 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 451.29228 451.29228 451.29228 Ewald -3710.47466 -2940.70554 -3609.03050 0.00000 -0.00000 957.20520 Hartree 2595.64090 2903.35485 2712.78246 -0.00002 0.00001 426.52226 E(xc) -1478.62496 -1475.42016 -1478.72855 0.00027 0.00002 3.05667 Local -3396.27837 -4339.88926 -3622.18051 0.00305 -0.00005 -1238.48912 n-local -847.31775 -852.48877 -856.83436 0.00032 0.00059 3.87366 augment 215.86402 207.71291 217.53293 -0.00067 -0.00008 -9.83263 Kinetic 6195.43445 6072.85198 6220.13880 0.00030 0.00012 -140.81672 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.77002 -7.64427 -7.79376 0.00000 0.00000 0.02950 ------------------------------------------------------------------------------------- Total 17.76589 19.06401 27.17878 0.00000 0.00000 1.54883 in kB 32.53202 34.90908 49.76845 0.00000 0.00000 2.83614 external pressure = 39.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 874.96 direct lattice vectors reciprocal lattice vectors 10.035323764 0.000000000 0.016353944 0.099623156 -0.138182574 0.015248565 5.017661882 3.618401273 0.008176972 0.000000000 0.276365147 0.000000000 -3.687217383 0.000000000 24.089626241 -0.000067632 0.000000000 0.041501293 length of vectors 10.035337090 6.186261019 24.370179820 0.171031329 0.276365147 0.041501348 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.482E-13 -.163E-12 -.403E-13 0.473E-13 0.316E-13 -.105E-12 -.505E-28 0.000E+00 0.000E+00 0.570E-12 0.178E-12 0.794E-14 0.126E-12 0.220E-12 0.433E-13 0.683E-14 -.723E-14 0.289E-13 0.101E-27 0.000E+00 0.000E+00 0.481E-12 -.230E-13 0.504E-11 -.273E-05 -.461E+01 0.184E-05 0.399E-11 0.418E+01 0.467E-11 0.150E-16 0.134E+01 0.180E-18 0.282E-08 0.350E-04 -.156E-05 0.273E-05 0.461E+01 -.184E-05 -.365E-11 -.418E+01 -.312E-12 -.202E-17 -.134E+01 -.257E-18 -.282E-08 -.350E-04 0.156E-05 -.122E+02 -.861E+00 -.270E+02 0.126E+02 0.750E+00 0.272E+02 -.590E+00 -.459E-01 0.234E+00 -.305E-02 -.488E-03 0.345E-02 0.122E+02 -.861E+00 0.270E+02 -.126E+02 0.750E+00 -.272E+02 0.590E+00 -.459E-01 -.234E+00 0.305E-02 -.488E-03 -.345E-02 0.122E+02 0.861E+00 0.270E+02 -.126E+02 -.750E+00 -.272E+02 0.590E+00 0.459E-01 -.234E+00 0.305E-02 0.488E-03 -.345E-02 -.122E+02 0.861E+00 -.270E+02 0.126E+02 -.750E+00 0.272E+02 -.590E+00 0.459E-01 0.234E+00 -.305E-02 0.488E-03 0.345E-02 0.143E+03 -.166E+03 -.637E+02 -.172E+03 0.196E+03 0.727E+02 0.284E+02 -.294E+02 -.877E+01 -.439E-03 -.544E-02 0.365E-02 -.143E+03 -.166E+03 0.637E+02 0.172E+03 0.196E+03 -.727E+02 -.284E+02 -.294E+02 0.877E+01 0.439E-03 -.544E-02 -.366E-02 -.143E+03 0.166E+03 0.637E+02 0.172E+03 -.196E+03 -.727E+02 -.284E+02 0.294E+02 0.877E+01 0.439E-03 0.544E-02 -.365E-02 0.143E+03 0.166E+03 -.637E+02 -.172E+03 -.196E+03 0.727E+02 0.284E+02 0.294E+02 -.877E+01 -.439E-03 0.544E-02 0.366E-02 -.172E+03 0.230E+01 -.170E+03 0.202E+03 -.316E+01 0.201E+03 -.300E+02 0.788E+00 -.306E+02 -.615E-02 -.115E-02 0.711E-02 0.172E+03 0.230E+01 0.170E+03 -.202E+03 -.316E+01 -.201E+03 0.300E+02 0.788E+00 0.306E+02 0.615E-02 -.115E-02 -.712E-02 0.172E+03 -.230E+01 0.170E+03 -.202E+03 0.316E+01 -.201E+03 0.300E+02 -.788E+00 0.306E+02 0.615E-02 0.115E-02 -.711E-02 -.172E+03 -.230E+01 -.170E+03 0.202E+03 0.316E+01 0.201E+03 -.300E+02 -.788E+00 -.306E+02 -.615E-02 0.115E-02 0.712E-02 -.119E+03 -.615E+02 0.209E+03 0.136E+03 0.705E+02 -.248E+03 -.163E+02 -.885E+01 0.389E+02 -.803E-02 -.247E-02 0.487E-02 0.119E+03 -.615E+02 -.209E+03 -.136E+03 0.705E+02 0.248E+03 0.163E+02 -.885E+01 -.389E+02 0.803E-02 -.247E-02 -.487E-02 0.119E+03 0.615E+02 -.209E+03 -.136E+03 -.705E+02 0.248E+03 0.163E+02 0.885E+01 -.389E+02 0.803E-02 0.247E-02 -.487E-02 -.119E+03 0.615E+02 0.209E+03 0.136E+03 -.705E+02 -.248E+03 -.163E+02 0.885E+01 0.389E+02 -.803E-02 0.247E-02 0.487E-02 0.107E+03 0.218E+03 -.151E+02 -.127E+03 -.255E+03 0.138E+02 0.196E+02 0.377E+02 0.126E+01 0.297E-04 0.104E-02 0.660E-02 -.107E+03 0.218E+03 0.151E+02 0.127E+03 -.255E+03 -.138E+02 -.196E+02 0.377E+02 -.126E+01 -.294E-04 0.104E-02 -.661E-02 -.107E+03 -.218E+03 0.151E+02 0.127E+03 0.255E+03 -.138E+02 -.196E+02 -.377E+02 -.126E+01 -.297E-04 -.104E-02 -.660E-02 0.107E+03 -.218E+03 -.151E+02 -.127E+03 0.255E+03 0.138E+02 0.196E+02 -.377E+02 0.126E+01 0.294E-04 -.104E-02 0.661E-02 -.299E+02 -.483E+02 0.333E+02 0.310E+02 0.330E+02 -.693E+02 -.184E+01 0.176E+02 0.364E+02 0.963E-02 -.739E-01 -.688E-01 0.299E+02 -.483E+02 -.333E+02 -.310E+02 0.330E+02 0.693E+02 0.184E+01 0.176E+02 -.364E+02 -.963E-02 -.739E-01 0.688E-01 0.299E+02 0.483E+02 -.333E+02 -.310E+02 -.330E+02 0.693E+02 0.184E+01 -.176E+02 -.364E+02 -.963E-02 0.739E-01 0.688E-01 -.299E+02 0.483E+02 0.333E+02 0.310E+02 -.330E+02 -.693E+02 -.184E+01 -.176E+02 0.364E+02 0.963E-02 0.739E-01 -.688E-01 0.434E+02 -.656E+01 -.203E+02 -.598E+02 0.388E+02 0.674E+01 0.155E+02 -.345E+02 0.143E+02 -.386E-02 0.850E-01 -.380E-01 -.434E+02 -.656E+01 0.203E+02 0.598E+02 0.388E+02 -.674E+01 -.155E+02 -.345E+02 -.143E+02 0.386E-02 0.850E-01 0.380E-01 -.434E+02 0.656E+01 0.203E+02 0.598E+02 -.388E+02 -.674E+01 -.155E+02 0.345E+02 -.143E+02 0.386E-02 -.850E-01 0.380E-01 0.434E+02 0.656E+01 -.203E+02 -.598E+02 -.388E+02 0.674E+01 0.155E+02 0.345E+02 0.143E+02 -.386E-02 -.850E-01 -.380E-01 0.226E+02 0.418E+02 -.345E+02 0.941E+01 -.630E+02 0.323E+02 -.331E+02 0.207E+02 0.141E+01 0.846E-01 -.378E-01 -.149E-01 -.226E+02 0.418E+02 0.345E+02 -.941E+01 -.630E+02 -.323E+02 0.331E+02 0.207E+02 -.141E+01 -.846E-01 -.378E-01 0.149E-01 -.226E+02 -.418E+02 0.345E+02 -.941E+01 0.630E+02 -.323E+02 0.331E+02 -.207E+02 -.141E+01 -.846E-01 0.378E-01 0.149E-01 0.226E+02 -.418E+02 -.345E+02 0.941E+01 0.630E+02 0.323E+02 -.331E+02 -.207E+02 0.141E+01 0.846E-01 0.378E-01 -.149E-01 0.192E+02 -.165E+02 0.472E+02 -.107E+02 0.378E+01 -.850E+02 -.886E+01 0.126E+02 0.367E+02 0.512E-01 -.286E-01 -.787E-01 -.192E+02 -.165E+02 -.472E+02 0.107E+02 0.378E+01 0.850E+02 0.886E+01 0.126E+02 -.367E+02 -.512E-01 -.286E-01 0.787E-01 -.192E+02 0.165E+02 -.472E+02 0.107E+02 -.378E+01 0.850E+02 0.886E+01 -.126E+02 -.367E+02 -.512E-01 0.286E-01 0.787E-01 0.192E+02 0.165E+02 0.472E+02 -.107E+02 -.378E+01 -.850E+02 -.886E+01 -.126E+02 0.367E+02 0.512E-01 0.286E-01 -.787E-01 0.244E+02 -.608E+01 -.124E+02 -.976E+01 0.369E+02 0.116E+02 -.185E+02 -.335E+02 0.724E+00 0.750E-01 0.884E-01 -.165E-01 -.244E+02 -.608E+01 0.124E+02 0.976E+01 0.369E+02 -.116E+02 0.185E+02 -.335E+02 -.724E+00 -.750E-01 0.884E-01 0.165E-01 -.244E+02 0.608E+01 0.124E+02 0.976E+01 -.369E+02 -.116E+02 0.185E+02 0.335E+02 -.724E+00 -.750E-01 -.884E-01 0.165E-01 0.244E+02 0.608E+01 -.124E+02 -.976E+01 -.369E+02 0.116E+02 -.185E+02 0.335E+02 0.724E+00 0.750E-01 -.884E-01 -.165E-01 0.266E+02 -.464E+01 0.102E+01 -.176E+02 0.532E+01 0.348E+02 -.938E+01 -.182E+01 -.356E+02 0.320E-01 0.131E-01 0.770E-01 -.266E+02 -.464E+01 -.102E+01 0.176E+02 0.532E+01 -.348E+02 0.938E+01 -.182E+01 0.356E+02 -.320E-01 0.131E-01 -.770E-01 -.266E+02 0.464E+01 -.102E+01 0.176E+02 -.532E+01 -.348E+02 0.938E+01 0.182E+01 0.356E+02 -.320E-01 -.131E-01 -.770E-01 0.266E+02 0.464E+01 0.102E+01 -.176E+02 -.532E+01 0.348E+02 -.938E+01 0.182E+01 -.356E+02 0.320E-01 -.131E-01 0.770E-01 -.356E+02 -.816E+01 -.583E+02 0.417E+02 0.614E+01 0.670E+02 -.474E+01 0.897E+00 -.759E+01 0.137E-02 -.432E-02 -.108E-02 0.356E+02 -.816E+01 0.583E+02 -.417E+02 0.614E+01 -.670E+02 0.474E+01 0.897E+00 0.759E+01 -.137E-02 -.432E-02 0.108E-02 0.356E+02 0.816E+01 0.583E+02 -.417E+02 -.614E+01 -.670E+02 0.474E+01 -.897E+00 0.759E+01 -.137E-02 0.432E-02 0.108E-02 -.356E+02 0.816E+01 -.583E+02 0.417E+02 -.614E+01 0.670E+02 -.474E+01 -.897E+00 -.759E+01 0.137E-02 0.432E-02 -.108E-02 0.166E+02 -.572E+02 -.157E+02 -.209E+02 0.632E+02 0.169E+02 0.370E+01 -.615E+01 -.222E+01 -.216E-02 -.794E-04 -.143E-02 -.166E+02 -.572E+02 0.157E+02 0.209E+02 0.632E+02 -.169E+02 -.370E+01 -.615E+01 0.222E+01 0.216E-02 -.793E-04 0.143E-02 -.166E+02 0.572E+02 0.157E+02 0.209E+02 -.632E+02 -.169E+02 -.370E+01 0.615E+01 0.222E+01 0.216E-02 0.794E-04 0.143E-02 0.166E+02 0.572E+02 -.157E+02 -.209E+02 -.632E+02 0.169E+02 0.370E+01 0.615E+01 -.222E+01 -.216E-02 0.793E-04 -.143E-02 0.199E+02 0.532E+02 -.151E+01 -.233E+02 -.589E+02 0.122E+01 0.287E+01 0.655E+01 -.316E+00 -.206E-02 0.969E-03 -.160E-02 -.199E+02 0.532E+02 0.151E+01 0.233E+02 -.589E+02 -.122E+01 -.287E+01 0.655E+01 0.316E+00 0.206E-02 0.969E-03 0.160E-02 -.199E+02 -.532E+02 0.151E+01 0.233E+02 0.589E+02 -.122E+01 -.287E+01 -.655E+01 0.316E+00 0.206E-02 -.969E-03 0.160E-02 0.199E+02 -.532E+02 -.151E+01 -.233E+02 0.589E+02 0.122E+01 0.287E+01 -.655E+01 -.316E+00 -.206E-02 -.969E-03 -.160E-02 -.421E+02 0.240E+02 -.422E+02 0.504E+02 -.255E+02 0.479E+02 -.681E+01 0.209E+01 -.503E+01 0.105E-02 0.403E-02 -.309E-03 0.421E+02 0.240E+02 0.422E+02 -.504E+02 -.255E+02 -.479E+02 0.681E+01 0.209E+01 0.503E+01 -.105E-02 0.403E-02 0.308E-03 0.421E+02 -.240E+02 0.422E+02 -.504E+02 0.255E+02 -.479E+02 0.681E+01 -.209E+01 0.503E+01 -.105E-02 -.403E-02 0.309E-03 -.421E+02 -.240E+02 -.422E+02 0.504E+02 0.255E+02 0.479E+02 -.681E+01 -.209E+01 -.503E+01 0.105E-02 -.403E-02 -.308E-03 0.284E+02 -.374E+02 -.467E+02 -.313E+02 0.447E+02 0.546E+02 0.270E+01 -.610E+01 -.632E+01 0.297E-02 0.400E-03 0.175E-02 -.284E+02 -.374E+02 0.467E+02 0.313E+02 0.447E+02 -.546E+02 -.270E+01 -.610E+01 0.632E+01 -.297E-02 0.400E-03 -.175E-02 -.284E+02 0.374E+02 0.467E+02 0.313E+02 -.447E+02 -.546E+02 -.270E+01 0.610E+01 0.632E+01 -.297E-02 -.400E-03 -.175E-02 0.284E+02 0.374E+02 -.467E+02 -.313E+02 -.447E+02 0.546E+02 0.270E+01 0.610E+01 -.632E+01 0.297E-02 -.400E-03 0.175E-02 0.617E+02 0.135E+02 0.263E+02 -.683E+02 -.150E+02 -.316E+02 0.660E+01 0.111E+01 0.482E+01 0.184E-02 -.222E-02 -.246E-02 -.617E+02 0.135E+02 -.263E+02 0.683E+02 -.150E+02 0.316E+02 -.660E+01 0.111E+01 -.482E+01 -.184E-02 -.222E-02 0.246E-02 -.617E+02 -.135E+02 -.263E+02 0.683E+02 0.150E+02 0.316E+02 -.660E+01 -.111E+01 -.482E+01 -.184E-02 0.222E-02 0.246E-02 0.617E+02 -.135E+02 0.263E+02 -.683E+02 0.150E+02 -.316E+02 0.660E+01 -.111E+01 0.482E+01 0.184E-02 0.222E-02 -.246E-02 0.463E+02 0.230E+02 -.423E+02 -.537E+02 -.268E+02 0.494E+02 0.609E+01 0.292E+01 -.601E+01 -.944E-03 -.387E-02 -.426E-03 -.463E+02 0.230E+02 0.423E+02 0.537E+02 -.268E+02 -.494E+02 -.609E+01 0.292E+01 0.601E+01 0.944E-03 -.387E-02 0.425E-03 -.463E+02 -.230E+02 0.423E+02 0.537E+02 0.268E+02 -.494E+02 -.609E+01 -.292E+01 0.601E+01 0.944E-03 0.387E-02 0.426E-03 0.463E+02 -.230E+02 -.423E+02 -.537E+02 0.268E+02 0.494E+02 0.609E+01 -.292E+01 -.601E+01 -.944E-03 0.387E-02 -.425E-03 -.169E+02 -.572E+02 -.244E+02 0.210E+02 0.661E+02 0.291E+02 -.310E+01 -.729E+01 -.410E+01 0.354E-02 0.362E-03 -.290E-02 0.169E+02 -.572E+02 0.244E+02 -.210E+02 0.661E+02 -.291E+02 0.310E+01 -.729E+01 0.410E+01 -.354E-02 0.362E-03 0.290E-02 0.169E+02 0.572E+02 0.244E+02 -.210E+02 -.661E+02 -.291E+02 0.310E+01 0.729E+01 0.410E+01 -.354E-02 -.362E-03 0.290E-02 -.169E+02 0.572E+02 -.244E+02 0.210E+02 -.661E+02 0.291E+02 -.310E+01 0.729E+01 -.410E+01 0.354E-02 -.362E-03 -.290E-02 -.348E+01 0.587E+02 -.227E+02 0.624E+01 -.658E+02 0.266E+02 -.154E+01 0.707E+01 -.332E+01 0.406E-02 0.613E-03 0.121E-03 0.348E+01 0.587E+02 0.227E+02 -.624E+01 -.658E+02 -.266E+02 0.154E+01 0.707E+01 0.332E+01 -.406E-02 0.613E-03 -.123E-03 0.348E+01 -.587E+02 0.227E+02 -.624E+01 0.658E+02 -.266E+02 0.154E+01 -.707E+01 0.332E+01 -.406E-02 -.613E-03 -.121E-03 -.348E+01 -.587E+02 -.227E+02 0.624E+01 0.658E+02 0.266E+02 -.154E+01 -.707E+01 -.332E+01 0.406E-02 -.613E-03 0.123E-03 0.585E+02 0.183E+02 0.144E+02 -.629E+02 -.187E+02 -.161E+02 0.600E+01 0.189E+01 0.176E+01 -.280E-02 0.184E-02 -.224E-02 -.585E+02 0.183E+02 -.144E+02 0.629E+02 -.187E+02 0.161E+02 -.600E+01 0.189E+01 -.176E+01 0.280E-02 0.184E-02 0.224E-02 -.585E+02 -.183E+02 -.144E+02 0.629E+02 0.187E+02 0.161E+02 -.600E+01 -.189E+01 -.176E+01 0.280E-02 -.184E-02 0.224E-02 0.585E+02 -.183E+02 0.144E+02 -.629E+02 0.187E+02 -.161E+02 0.600E+01 -.189E+01 0.176E+01 -.280E-02 -.184E-02 -.224E-02 0.175E+02 0.455E+02 0.402E+02 -.192E+02 -.532E+02 -.447E+02 0.174E+01 0.696E+01 0.438E+01 0.193E-02 -.940E-03 0.292E-02 -.175E+02 0.455E+02 -.402E+02 0.192E+02 -.532E+02 0.447E+02 -.174E+01 0.696E+01 -.438E+01 -.193E-02 -.940E-03 -.293E-02 -.175E+02 -.455E+02 -.402E+02 0.192E+02 0.532E+02 0.447E+02 -.174E+01 -.696E+01 -.438E+01 -.193E-02 0.940E-03 -.292E-02 0.175E+02 -.455E+02 0.402E+02 -.192E+02 0.532E+02 -.447E+02 0.174E+01 -.696E+01 0.438E+01 0.193E-02 0.940E-03 0.293E-02 0.173E+02 -.447E+02 0.467E+02 -.190E+02 0.536E+02 -.536E+02 0.158E+01 -.707E+01 0.578E+01 0.200E-02 0.132E-02 0.321E-02 -.173E+02 -.447E+02 -.467E+02 0.190E+02 0.536E+02 0.536E+02 -.158E+01 -.707E+01 -.578E+01 -.200E-02 0.132E-02 -.322E-02 -.173E+02 0.447E+02 -.467E+02 0.190E+02 -.536E+02 0.536E+02 -.158E+01 0.707E+01 -.578E+01 -.200E-02 -.132E-02 -.321E-02 0.173E+02 0.447E+02 0.467E+02 -.190E+02 -.536E+02 -.536E+02 0.158E+01 0.707E+01 0.578E+01 0.200E-02 -.132E-02 0.322E-02 ----------------------------------------------------------------------------------------------- 0.126E-10 0.297E-10 0.519E-10 0.355E-13 0.277E-12 0.924E-13 -.129E-13 0.213E-13 -.160E-13 0.191E-10 0.875E-12 -.685E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.84361 0.00000 12.04481 0.000000 0.000000 0.000000 4.09586 3.17806 6.03058 -0.000000 0.902767 0.000000 7.26991 0.44034 18.08357 0.000000 -0.902767 0.000000 8.26778 3.23236 2.97717 -0.182473 -0.155785 0.424531 9.95926 3.23236 9.10035 0.182473 -0.155785 -0.424531 3.09799 0.38605 21.13699 0.182473 0.155785 -0.424531 1.40651 0.38605 15.01380 -0.182473 0.155785 0.424531 2.25531 0.68031 3.28196 -0.298468 0.346573 0.219603 5.93640 0.68031 8.77921 0.298468 0.346573 -0.219603 9.11046 2.93809 20.83220 0.298468 -0.346573 -0.219603 5.42936 2.93809 15.33495 -0.298468 -0.346573 0.219603 9.31123 3.19280 4.03058 0.312439 -0.070369 0.228192 8.91581 3.19280 8.04694 -0.312439 -0.070369 -0.228192 2.05454 0.42560 20.08357 -0.312439 0.070369 -0.228192 2.44996 0.42560 16.06722 0.312439 0.070369 0.228192 8.88554 3.53719 1.65738 0.565222 0.180151 -0.627297 9.34149 3.53719 10.42014 -0.565222 0.180151 0.627297 2.48022 0.08121 22.45678 -0.565222 -0.180151 0.627297 2.02427 0.08121 13.69401 0.565222 -0.180151 -0.627297 7.58151 1.90947 2.88304 -0.167801 -0.159384 -0.062956 10.64553 1.90947 9.19449 0.167801 -0.159384 0.062956 3.78426 1.70893 21.23112 0.167801 0.159384 0.062956 0.72024 1.70893 14.91967 -0.167801 0.159384 -0.062956 10.75115 1.47741 1.07307 -0.729152 2.293302 0.421312 7.47589 1.47741 11.00445 0.729152 2.293302 -0.421312 0.61462 2.14099 23.04108 0.729152 -2.293302 -0.421312 3.88988 2.14099 13.10971 -0.729152 -2.293302 0.421312 5.11964 2.46315 1.59543 -0.841925 -2.249124 0.728493 3.07208 2.46315 10.46573 0.841925 -2.249124 -0.728493 6.24613 1.15525 22.51872 0.841925 2.249124 -0.728493 8.29369 1.15525 13.64842 -0.841925 2.249124 0.728493 8.15896 0.32738 0.53214 -0.986839 -0.473368 -0.788421 0.03275 0.32738 11.52903 0.986839 -0.473368 0.788421 -1.81085 -0.32738 23.57384 0.986839 0.473368 0.788421 6.31535 -0.32738 12.57695 -0.986839 0.473368 -0.788421 7.89101 1.02181 6.72131 -0.342109 -0.142119 -1.214797 10.33603 1.02181 5.35621 0.342109 -0.142119 1.214797 3.47475 2.59659 17.39285 0.342109 0.142119 1.214797 1.02974 2.59659 18.75795 -0.342109 0.142119 -1.214797 2.91846 1.86757 6.77480 -3.779374 -2.549208 -0.013759 5.27326 1.86757 5.28637 3.779374 -2.549208 0.013759 8.44731 1.75083 17.33936 3.779374 2.549208 0.013759 6.09251 1.75083 18.82779 -3.779374 2.549208 -0.013759 13.00853 3.20814 4.41860 -0.334239 -1.129958 0.297564 5.21851 3.20814 7.65892 0.334239 -1.129958 -0.297564 -1.64276 0.41026 19.69556 0.334239 1.129958 -0.297564 6.14726 0.41026 16.45523 -0.334239 1.129958 0.297564 1.21351 1.38236 1.86385 1.441067 -1.158147 1.162991 6.97820 1.38236 10.19732 -1.441067 -1.158147 -1.162991 0.11693 2.23604 22.23396 -1.441067 1.158147 -1.162991 4.38757 2.23604 13.91684 1.441067 1.158147 1.162991 10.25593 2.29251 1.37552 -0.519969 -0.255863 -1.008892 7.97110 2.29251 10.70200 0.519969 -0.255863 1.008892 1.10983 1.32589 22.73864 0.519969 0.255863 1.008892 3.39466 1.32589 13.41216 -0.519969 0.255863 -1.008892 4.72068 1.53330 1.64017 -0.624380 0.845899 -0.639654 3.47103 1.53330 10.42100 0.624380 0.845899 0.639654 6.64509 2.08510 22.47399 0.624380 -0.845899 0.639654 7.89473 2.08510 13.69316 -0.624380 -0.845899 -0.639654 5.87468 2.23172 2.14287 1.495893 0.618127 0.700912 2.31704 2.23172 9.91830 -1.495893 0.618127 -0.700912 5.49109 1.38668 21.97129 -1.495893 -0.618127 -0.700912 9.04873 1.38668 14.19586 1.495893 -0.618127 0.700912 7.86851 0.96117 1.17493 -0.125764 1.166751 1.519732 0.32321 0.96117 10.88624 0.125764 1.166751 -1.519732 3.49726 2.65723 22.93923 0.125764 -1.166751 -1.519732 11.04256 2.65723 13.22792 -0.125764 -1.166751 1.519732 7.36941 0.21102 -0.03447 0.052635 -0.330102 -0.498629 0.82231 0.21102 12.09564 -0.052635 -0.330102 0.498629 7.68358 3.40739 0.05900 -0.052635 0.330102 0.498629 10.54346 3.40739 12.01852 0.052635 0.330102 -0.498629 7.25163 0.71915 7.36097 -1.306442 -0.905576 1.104413 0.94009 0.71915 4.70020 1.306442 -0.905576 -1.104413 4.11414 2.89925 16.75319 1.306442 0.905576 -1.104413 10.42568 2.89925 19.41396 -1.306442 0.905576 1.104413 8.21880 1.79979 7.16881 1.082652 1.639613 0.595522 10.00824 1.79979 4.90871 -1.082652 1.639613 -0.595522 3.14696 1.81861 16.94535 -1.082652 -1.639613 -0.595522 1.35753 1.81861 19.20544 1.082652 -1.639613 0.595522 3.11054 0.99095 7.18373 1.252076 0.050727 0.568077 5.08118 0.99095 4.87744 -1.252076 0.050727 -0.568077 8.25523 2.62745 16.93043 -1.252076 -0.050727 -0.568077 6.28459 2.62745 19.23672 1.252076 -0.050727 0.568077 1.96405 1.56595 6.48538 1.556620 1.465788 0.072077 6.22766 1.56595 5.57578 -1.556620 1.465788 -0.072077 -0.63361 2.05245 17.61242 -1.556620 -1.465788 -0.072077 5.13811 2.05245 18.53837 1.556620 -1.465788 0.072077 2.76957 2.41143 3.88370 0.013252 -0.835009 -0.097808 5.42215 2.41143 8.17747 -0.013252 -0.835009 0.097808 -1.43912 1.20697 20.21411 -0.013252 0.835009 0.097808 5.94362 1.20697 15.93669 0.013252 0.835009 -0.097808 7.82780 0.30338 3.81135 -0.107385 1.897993 -1.021470 0.36391 0.30338 8.24982 0.107385 1.897993 1.021470 3.53797 3.31502 20.30281 0.107385 -1.897993 1.021470 11.00186 3.31502 15.86434 -0.107385 -1.897993 -1.021470 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.8755594081 eV energy without entropy= -506.8755594081 energy(sigma->0) = -506.87555941 d Force = 0.1090024E-01[ 0.815E-02, 0.137E-01] d Energy = 0.3537814E-02 0.736E-02 d Force =-0.4144748E+01[-0.416E+01,-0.413E+01] d Ewald =-0.3002050E+01-0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4314386E+01 (-0.1341668E+03) number of electron 319.9999990 magnetization augmentation part 24.9896488 magnetization free energy = -0.496893090784E+03 energy without entropy= -0.496893090784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2145794E+01 (-0.4115868E+01) number of electron 319.9999991 magnetization augmentation part 24.4900452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 1.3070 free energy = -0.499038884715E+03 energy without entropy= -0.499038884715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5925054E+00 (-0.4255114E+00) number of electron 319.9999990 magnetization augmentation part 24.1222830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 0.9787 1.5169 free energy = -0.498446379291E+03 energy without entropy= -0.498446379291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8586184E-01 (-0.3788188E-01) number of electron 319.9999990 magnetization augmentation part 24.2244065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 2.2083 1.0044 1.0044 free energy = -0.498360517453E+03 energy without entropy= -0.498360517453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6858137E-02 (-0.9333631E-02) number of electron 319.9999990 magnetization augmentation part 24.2356082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 2.1061 0.9937 0.9937 1.0619 free energy = -0.498353659316E+03 energy without entropy= -0.498353659316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3777189E-03 (-0.1073234E-02) number of electron 319.9999990 magnetization augmentation part 24.2395095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 1.9433 1.9433 1.1297 0.9298 0.9298 free energy = -0.498353281597E+03 energy without entropy= -0.498353281597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2305433E-03 (-0.4252233E-03) number of electron 319.9999990 magnetization augmentation part 24.2395095 magnetization free energy = -0.498353512140E+03 energy without entropy= -0.498353512140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0669 2 -39.0669 3 -39.2122 4 -39.2122 5 -95.9845 6 -95.9845 7 -95.9845 8 -95.9845 9 -75.7326 10 -75.7325 11 -75.7326 12 -75.7325 13 -75.6002 14 -75.6002 15 -75.6002 16 -75.6002 17 -75.1304 18 -75.1304 19 -75.1304 20 -75.1304 21 -75.8056 22 -75.8056 23 -75.8056 24 -75.8056 25 -75.6308 26 -75.6308 27 -75.6308 28 -75.6308 29 -75.5100 30 -75.5100 31 -75.5100 32 -75.5100 33 -75.7244 34 -75.7244 35 -75.7244 36 -75.7244 37 -75.7467 38 -75.7466 39 -75.7467 40 -75.7466 41 -75.9850 42 -75.9850 43 -75.9850 44 -75.9850 45 -75.6992 46 -75.6992 47 -75.6992 48 -75.6992 49 -38.5104 50 -38.5104 51 -38.5104 52 -38.5104 53 -39.9727 54 -39.9726 55 -39.9727 56 -39.9726 57 -39.8502 58 -39.8502 59 -39.8502 60 -39.8502 61 -38.6861 62 -38.6862 63 -38.6861 64 -38.6862 65 -38.6350 66 -38.6349 67 -38.6350 68 -38.6349 69 -39.5309 70 -39.5310 71 -39.5309 72 -39.5310 73 -38.5620 74 -38.5619 75 -38.5620 76 -38.5619 77 -38.3508 78 -38.3508 79 -38.3508 80 -38.3508 81 -39.2717 82 -39.2718 83 -39.2717 84 -39.2718 85 -42.3898 86 -42.3898 87 -42.3898 88 -42.3898 89 -39.2202 90 -39.2202 91 -39.2202 92 -39.2202 93 -38.4195 94 -38.4195 95 -38.4195 96 -38.4195 E-fermi : -1.4404 XC(G=0): -8.1313 alpha+bet : -6.4642 Fermi energy: -1.4404100668 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8732 2.00000 2 -23.8720 2.00000 3 -23.8715 2.00000 4 -23.8703 2.00000 5 -21.3801 2.00000 6 -21.3800 2.00000 7 -21.2793 2.00000 8 -21.2792 2.00000 9 -20.5803 2.00000 10 -20.5802 2.00000 11 -20.3724 2.00000 12 -20.3721 2.00000 13 -20.3383 2.00000 14 -20.3381 2.00000 15 -20.2836 2.00000 16 -20.2834 2.00000 17 -20.1781 2.00000 18 -20.1764 2.00000 19 -20.1491 2.00000 20 -20.1487 2.00000 21 -20.0943 2.00000 22 -20.0868 2.00000 23 -20.0618 2.00000 24 -20.0546 2.00000 25 -20.0480 2.00000 26 -20.0416 2.00000 27 -20.0351 2.00000 28 -20.0112 2.00000 29 -19.9466 2.00000 30 -19.9456 2.00000 31 -19.8934 2.00000 32 -19.8910 2.00000 33 -19.7006 2.00000 34 -19.6999 2.00000 35 -19.6693 2.00000 36 -19.6662 2.00000 37 -19.3215 2.00000 38 -19.3116 2.00000 39 -19.3087 2.00000 40 -19.2999 2.00000 41 -10.3271 2.00000 42 -10.3047 2.00000 43 -10.2938 2.00000 44 -10.2707 2.00000 45 -9.3396 2.00000 46 -9.3384 2.00000 47 -9.2626 2.00000 48 -9.2614 2.00000 49 -8.5412 2.00000 50 -8.5387 2.00000 51 -8.4754 2.00000 52 -8.4738 2.00000 53 -8.3254 2.00000 54 -8.3197 2.00000 55 -8.3060 2.00000 56 -8.2466 2.00000 57 -8.2357 2.00000 58 -8.1750 2.00000 59 -8.0646 2.00000 60 -8.0561 2.00000 61 -8.0174 2.00000 62 -8.0048 2.00000 63 -7.9670 2.00000 64 -7.9523 2.00000 65 -7.8732 2.00000 66 -7.8235 2.00000 67 -7.8136 2.00000 68 -7.7557 2.00000 69 -7.2735 2.00000 70 -7.2672 2.00000 71 -7.2373 2.00000 72 -7.2001 2.00000 73 -7.0417 2.00000 74 -6.9972 2.00000 75 -6.8868 2.00000 76 -6.8015 2.00000 77 -6.7001 2.00000 78 -6.6858 2.00000 79 -6.5527 2.00000 80 -6.4720 2.00000 81 -6.4607 2.00000 82 -6.4570 2.00000 83 -6.4382 2.00000 84 -6.3244 2.00000 85 -5.7657 2.00000 86 -5.6807 2.00000 87 -5.6159 2.00000 88 -5.4922 2.00000 89 -5.4735 2.00000 90 -5.4436 2.00000 91 -5.3201 2.00000 92 -5.2216 2.00000 93 -5.1705 2.00000 94 -5.1130 2.00000 95 -5.0149 2.00000 96 -5.0128 2.00000 97 -5.0047 2.00000 98 -4.9999 2.00000 99 -4.9611 2.00000 100 -4.8703 2.00000 101 -4.8653 2.00000 102 -4.7548 2.00000 103 -4.7167 2.00000 104 -4.6568 2.00000 105 -4.0072 2.00000 106 -3.9608 2.00000 107 -3.9229 2.00000 108 -3.9074 2.00000 109 -3.8970 2.00000 110 -3.8683 2.00000 111 -3.8668 2.00000 112 -3.8500 2.00000 113 -3.7506 2.00000 114 -3.7035 2.00000 115 -3.6456 2.00000 116 -3.6022 2.00000 117 -3.5811 2.00000 118 -3.5726 2.00000 119 -3.5522 2.00000 120 -3.5446 2.00000 121 -3.4934 2.00000 122 -3.4897 2.00000 123 -3.4624 2.00000 124 -3.4500 2.00000 125 -3.3642 2.00000 126 -3.3538 2.00000 127 -3.1220 2.00000 128 -3.1158 2.00000 129 -3.0250 2.00000 130 -3.0216 2.00000 131 -2.7943 2.00000 132 -2.7913 2.00000 133 -2.6917 2.00000 134 -2.6826 2.00000 135 -2.6820 2.00000 136 -2.6783 2.00000 137 -2.6470 2.00000 138 -2.6425 2.00000 139 -2.4765 2.00000 140 -2.4724 2.00000 141 -2.3295 2.00000 142 -2.3276 2.00000 143 -2.3069 2.00000 144 -2.3063 2.00000 145 -2.1885 2.00000 146 -2.1775 2.00000 147 -2.0879 2.00000 148 -2.0792 2.00000 149 -2.0747 2.00000 150 -2.0605 2.00000 151 -2.0390 2.00000 152 -2.0246 2.00000 153 -1.8560 2.00000 154 -1.8495 2.00000 155 -1.8318 2.00000 156 -1.8299 2.00000 157 -1.7924 2.00000 158 -1.7653 2.00000 159 -1.7086 2.00000 160 -1.6853 2.00000 161 3.2085 0.00000 162 3.6172 0.00000 163 3.6614 0.00000 164 4.3729 0.00000 165 5.1274 0.00000 166 5.6219 0.00000 167 6.0030 0.00000 168 6.0331 0.00000 169 6.1651 0.00000 170 6.1930 0.00000 171 6.3222 0.00000 172 6.4034 0.00000 173 6.4481 0.00000 174 6.4699 0.00000 175 6.4917 0.00000 176 6.5222 0.00000 177 6.5660 0.00000 178 6.7337 0.00000 179 6.7608 0.00000 180 6.8217 0.00000 181 7.0312 0.00000 182 7.0691 0.00000 183 7.0776 0.00000 184 7.3821 0.00000 185 7.4924 0.00000 186 7.5360 0.00000 187 7.5372 0.00000 188 7.5402 0.00000 189 7.7157 0.00000 190 7.7898 0.00000 191 7.8181 0.00000 192 7.8654 0.00000 193 8.0412 0.00000 194 8.0647 0.00000 195 8.1200 0.00000 196 8.1201 0.00000 197 8.2773 0.00000 198 8.3250 0.00000 199 8.3801 0.00000 200 8.3984 0.00000 201 8.5112 0.00000 202 8.5163 0.00000 203 8.6614 0.00000 204 8.6649 0.00000 205 8.7165 0.00000 206 8.8310 0.00000 207 8.8998 0.00000 208 8.9979 0.00000 209 9.1151 0.00000 210 9.1224 0.00000 211 9.1508 0.00000 212 9.1609 0.00000 213 9.2263 0.00000 214 9.3626 0.00000 215 9.3632 0.00000 216 9.4622 0.00000 217 9.5738 0.00000 218 9.5824 0.00000 219 9.6100 0.00000 220 9.6708 0.00000 221 9.7920 0.00000 222 9.9105 0.00000 223 9.9483 0.00000 224 10.0977 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8683 2.00000 2 -23.8678 2.00000 3 -23.8670 2.00000 4 -23.8663 2.00000 5 -21.3705 2.00000 6 -21.3705 2.00000 7 -21.2877 2.00000 8 -21.2877 2.00000 9 -20.5580 2.00000 10 -20.5488 2.00000 11 -20.4423 2.00000 12 -20.4083 2.00000 13 -20.3500 2.00000 14 -20.3434 2.00000 15 -20.3290 2.00000 16 -20.3120 2.00000 17 -20.2322 2.00000 18 -20.1994 2.00000 19 -20.1916 2.00000 20 -20.1751 2.00000 21 -20.1517 2.00000 22 -20.1445 2.00000 23 -20.0987 2.00000 24 -20.0812 2.00000 25 -20.0554 2.00000 26 -20.0250 2.00000 27 -20.0089 2.00000 28 -20.0019 2.00000 29 -19.8757 2.00000 30 -19.8743 2.00000 31 -19.8349 2.00000 32 -19.8321 2.00000 33 -19.6945 2.00000 34 -19.6935 2.00000 35 -19.6103 2.00000 36 -19.6093 2.00000 37 -19.3138 2.00000 38 -19.3067 2.00000 39 -19.2952 2.00000 40 -19.2891 2.00000 41 -10.4177 2.00000 42 -10.3902 2.00000 43 -10.3891 2.00000 44 -10.3594 2.00000 45 -9.3471 2.00000 46 -9.3464 2.00000 47 -9.2385 2.00000 48 -9.2378 2.00000 49 -8.5251 2.00000 50 -8.4873 2.00000 51 -8.4513 2.00000 52 -8.4336 2.00000 53 -8.3008 2.00000 54 -8.2809 2.00000 55 -8.2257 2.00000 56 -8.1996 2.00000 57 -8.1627 2.00000 58 -8.1142 2.00000 59 -8.0885 2.00000 60 -8.0805 2.00000 61 -8.0620 2.00000 62 -8.0484 2.00000 63 -7.9495 2.00000 64 -7.9364 2.00000 65 -7.8121 2.00000 66 -7.7732 2.00000 67 -7.6713 2.00000 68 -7.6266 2.00000 69 -7.2782 2.00000 70 -7.2719 2.00000 71 -7.0714 2.00000 72 -7.0503 2.00000 73 -7.0250 2.00000 74 -6.9817 2.00000 75 -6.8978 2.00000 76 -6.8426 2.00000 77 -6.7724 2.00000 78 -6.7165 2.00000 79 -6.5920 2.00000 80 -6.5605 2.00000 81 -6.4813 2.00000 82 -6.4678 2.00000 83 -6.4270 2.00000 84 -6.3446 2.00000 85 -5.7449 2.00000 86 -5.7065 2.00000 87 -5.6616 2.00000 88 -5.5679 2.00000 89 -5.3738 2.00000 90 -5.3462 2.00000 91 -5.2807 2.00000 92 -5.2449 2.00000 93 -5.2049 2.00000 94 -5.1503 2.00000 95 -5.0547 2.00000 96 -5.0176 2.00000 97 -5.0125 2.00000 98 -4.9836 2.00000 99 -4.9218 2.00000 100 -4.9126 2.00000 101 -4.8591 2.00000 102 -4.7745 2.00000 103 -4.7586 2.00000 104 -4.7312 2.00000 105 -4.1052 2.00000 106 -4.0967 2.00000 107 -4.0024 2.00000 108 -3.9916 2.00000 109 -3.9563 2.00000 110 -3.9158 2.00000 111 -3.8819 2.00000 112 -3.8780 2.00000 113 -3.7557 2.00000 114 -3.7188 2.00000 115 -3.6851 2.00000 116 -3.6599 2.00000 117 -3.6295 2.00000 118 -3.6106 2.00000 119 -3.5562 2.00000 120 -3.5300 2.00000 121 -3.5060 2.00000 122 -3.4932 2.00000 123 -3.4628 2.00000 124 -3.4384 2.00000 125 -3.3191 2.00000 126 -3.3096 2.00000 127 -3.0629 2.00000 128 -3.0410 2.00000 129 -2.9501 2.00000 130 -2.9354 2.00000 131 -2.8111 2.00000 132 -2.7991 2.00000 133 -2.7556 2.00000 134 -2.7161 2.00000 135 -2.6569 2.00000 136 -2.6356 2.00000 137 -2.6153 2.00000 138 -2.6013 2.00000 139 -2.5267 2.00000 140 -2.4939 2.00000 141 -2.4469 2.00000 142 -2.4110 2.00000 143 -2.3773 2.00000 144 -2.3501 2.00000 145 -2.2437 2.00000 146 -2.2309 2.00000 147 -2.1570 2.00000 148 -2.1269 2.00000 149 -2.0758 2.00000 150 -2.0616 2.00000 151 -2.0515 2.00000 152 -1.9477 2.00000 153 -1.8457 2.00000 154 -1.8233 2.00000 155 -1.8184 2.00000 156 -1.8013 2.00000 157 -1.7737 2.00000 158 -1.7490 2.00000 159 -1.7139 2.00000 160 -1.7021 2.00000 161 3.9693 0.00000 162 4.2171 0.00000 163 4.3692 0.00000 164 4.8314 0.00000 165 5.4845 0.00000 166 5.5353 0.00000 167 5.7389 0.00000 168 5.7591 0.00000 169 5.9905 0.00000 170 6.0753 0.00000 171 6.1283 0.00000 172 6.2756 0.00000 173 6.3491 0.00000 174 6.3860 0.00000 175 6.4581 0.00000 176 6.5428 0.00000 177 6.5960 0.00000 178 6.7003 0.00000 179 6.7122 0.00000 180 6.7907 0.00000 181 6.8497 0.00000 182 6.9285 0.00000 183 7.0541 0.00000 184 7.1705 0.00000 185 7.2212 0.00000 186 7.2791 0.00000 187 7.3734 0.00000 188 7.4446 0.00000 189 7.5478 0.00000 190 7.5893 0.00000 191 7.7388 0.00000 192 7.7793 0.00000 193 7.8156 0.00000 194 7.8729 0.00000 195 7.9384 0.00000 196 8.0047 0.00000 197 8.0973 0.00000 198 8.2406 0.00000 199 8.3281 0.00000 200 8.3723 0.00000 201 8.4637 0.00000 202 8.6311 0.00000 203 8.6705 0.00000 204 8.7063 0.00000 205 8.8121 0.00000 206 8.8599 0.00000 207 8.9128 0.00000 208 8.9552 0.00000 209 9.0024 0.00000 210 9.1284 0.00000 211 9.1752 0.00000 212 9.2953 0.00000 213 9.3667 0.00000 214 9.3995 0.00000 215 9.4617 0.00000 216 9.5003 0.00000 217 9.5253 0.00000 218 9.6965 0.00000 219 9.7635 0.00000 220 9.7922 0.00000 221 9.9533 0.00000 222 9.9979 0.00000 223 10.0288 0.00000 224 10.2127 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -23.8668 2.00000 2 -23.8660 2.00000 3 -23.8658 2.00000 4 -23.8650 2.00000 5 -21.3670 2.00000 6 -21.3669 2.00000 7 -21.2907 2.00000 8 -21.2907 2.00000 9 -20.5391 2.00000 10 -20.5391 2.00000 11 -20.4384 2.00000 12 -20.4375 2.00000 13 -20.3700 2.00000 14 -20.3690 2.00000 15 -20.3326 2.00000 16 -20.3285 2.00000 17 -20.2214 2.00000 18 -20.2182 2.00000 19 -20.2150 2.00000 20 -20.1977 2.00000 21 -20.1552 2.00000 22 -20.1196 2.00000 23 -20.1121 2.00000 24 -20.0937 2.00000 25 -20.0524 2.00000 26 -20.0280 2.00000 27 -20.0184 2.00000 28 -20.0013 2.00000 29 -19.8474 2.00000 30 -19.8441 2.00000 31 -19.8268 2.00000 32 -19.8214 2.00000 33 -19.6789 2.00000 34 -19.6774 2.00000 35 -19.6073 2.00000 36 -19.6064 2.00000 37 -19.2995 2.00000 38 -19.2976 2.00000 39 -19.2972 2.00000 40 -19.2954 2.00000 41 -10.4352 2.00000 42 -10.4311 2.00000 43 -10.4020 2.00000 44 -10.3975 2.00000 45 -9.3494 2.00000 46 -9.3477 2.00000 47 -9.2348 2.00000 48 -9.2313 2.00000 49 -8.5054 2.00000 50 -8.4954 2.00000 51 -8.4442 2.00000 52 -8.4315 2.00000 53 -8.3202 2.00000 54 -8.3135 2.00000 55 -8.2132 2.00000 56 -8.1627 2.00000 57 -8.1611 2.00000 58 -8.1251 2.00000 59 -8.0994 2.00000 60 -8.0801 2.00000 61 -8.0525 2.00000 62 -8.0205 2.00000 63 -7.9228 2.00000 64 -7.8991 2.00000 65 -7.7325 2.00000 66 -7.6821 2.00000 67 -7.6249 2.00000 68 -7.5636 2.00000 69 -7.2496 2.00000 70 -7.2458 2.00000 71 -7.2009 2.00000 72 -7.1878 2.00000 73 -6.9640 2.00000 74 -6.9436 2.00000 75 -6.8906 2.00000 76 -6.8573 2.00000 77 -6.7833 2.00000 78 -6.7275 2.00000 79 -6.5590 2.00000 80 -6.5392 2.00000 81 -6.4973 2.00000 82 -6.4967 2.00000 83 -6.3761 2.00000 84 -6.3757 2.00000 85 -5.7315 2.00000 86 -5.6971 2.00000 87 -5.6649 2.00000 88 -5.6235 2.00000 89 -5.3530 2.00000 90 -5.3155 2.00000 91 -5.2975 2.00000 92 -5.2536 2.00000 93 -5.2445 2.00000 94 -5.1722 2.00000 95 -5.1115 2.00000 96 -5.0554 2.00000 97 -4.9881 2.00000 98 -4.9092 2.00000 99 -4.8980 2.00000 100 -4.8752 2.00000 101 -4.8504 2.00000 102 -4.8149 2.00000 103 -4.7542 2.00000 104 -4.7497 2.00000 105 -4.1564 2.00000 106 -4.1321 2.00000 107 -4.0351 2.00000 108 -3.9848 2.00000 109 -3.9803 2.00000 110 -3.9234 2.00000 111 -3.9204 2.00000 112 -3.8779 2.00000 113 -3.8015 2.00000 114 -3.7736 2.00000 115 -3.6827 2.00000 116 -3.6716 2.00000 117 -3.6076 2.00000 118 -3.5768 2.00000 119 -3.5512 2.00000 120 -3.5364 2.00000 121 -3.5169 2.00000 122 -3.4880 2.00000 123 -3.4799 2.00000 124 -3.4434 2.00000 125 -3.2816 2.00000 126 -3.2591 2.00000 127 -3.0549 2.00000 128 -3.0216 2.00000 129 -2.9504 2.00000 130 -2.9203 2.00000 131 -2.8584 2.00000 132 -2.8509 2.00000 133 -2.7630 2.00000 134 -2.7582 2.00000 135 -2.6293 2.00000 136 -2.5997 2.00000 137 -2.5779 2.00000 138 -2.5444 2.00000 139 -2.5160 2.00000 140 -2.5135 2.00000 141 -2.4251 2.00000 142 -2.4180 2.00000 143 -2.4092 2.00000 144 -2.3951 2.00000 145 -2.2913 2.00000 146 -2.2795 2.00000 147 -2.1843 2.00000 148 -2.1503 2.00000 149 -2.0738 2.00000 150 -2.0487 2.00000 151 -1.9966 2.00000 152 -1.9883 2.00000 153 -1.8386 2.00000 154 -1.8209 2.00000 155 -1.8162 2.00000 156 -1.7968 2.00000 157 -1.7542 2.00000 158 -1.7358 2.00000 159 -1.7236 2.00000 160 -1.7093 2.00000 161 4.2954 0.00000 162 4.5903 0.00000 163 4.5974 0.00000 164 5.0989 0.00000 165 5.5677 0.00000 166 5.5963 0.00000 167 5.6878 0.00000 168 5.7396 0.00000 169 5.9851 0.00000 170 6.1222 0.00000 171 6.1258 0.00000 172 6.1823 0.00000 173 6.2275 0.00000 174 6.2919 0.00000 175 6.3685 0.00000 176 6.4257 0.00000 177 6.4983 0.00000 178 6.5361 0.00000 179 6.6453 0.00000 180 6.7272 0.00000 181 6.8449 0.00000 182 6.9605 0.00000 183 6.9708 0.00000 184 7.1051 0.00000 185 7.1640 0.00000 186 7.1981 0.00000 187 7.2061 0.00000 188 7.2693 0.00000 189 7.3004 0.00000 190 7.3287 0.00000 191 7.5219 0.00000 192 7.6855 0.00000 193 7.7509 0.00000 194 7.8088 0.00000 195 7.8528 0.00000 196 7.9809 0.00000 197 8.1087 0.00000 198 8.2672 0.00000 199 8.3285 0.00000 200 8.4970 0.00000 201 8.5416 0.00000 202 8.8039 0.00000 203 8.8073 0.00000 204 8.8627 0.00000 205 8.9072 0.00000 206 8.9228 0.00000 207 9.0956 0.00000 208 9.1104 0.00000 209 9.1632 0.00000 210 9.1871 0.00000 211 9.2585 0.00000 212 9.3614 0.00000 213 9.4066 0.00000 214 9.4497 0.00000 215 9.4654 0.00000 216 9.5386 0.00000 217 9.6428 0.00000 218 9.6639 0.00000 219 9.7403 0.00000 220 9.7765 0.00000 221 9.8765 0.00000 222 10.0701 0.00000 223 10.1167 0.00000 224 10.1319 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8700 2.00000 2 -23.8693 2.00000 3 -23.8684 2.00000 4 -23.8677 2.00000 5 -21.3736 2.00000 6 -21.3736 2.00000 7 -21.2854 2.00000 8 -21.2854 2.00000 9 -20.5701 2.00000 10 -20.5644 2.00000 11 -20.4078 2.00000 12 -20.3803 2.00000 13 -20.3505 2.00000 14 -20.3485 2.00000 15 -20.3139 2.00000 16 -20.3008 2.00000 17 -20.1991 2.00000 18 -20.1844 2.00000 19 -20.1739 2.00000 20 -20.1570 2.00000 21 -20.1303 2.00000 22 -20.1174 2.00000 23 -20.0870 2.00000 24 -20.0615 2.00000 25 -20.0493 2.00000 26 -20.0269 2.00000 27 -20.0140 2.00000 28 -20.0019 2.00000 29 -19.9388 2.00000 30 -19.9366 2.00000 31 -19.8721 2.00000 32 -19.8704 2.00000 33 -19.6838 2.00000 34 -19.6835 2.00000 35 -19.6277 2.00000 36 -19.6261 2.00000 37 -19.3142 2.00000 38 -19.3049 2.00000 39 -19.3013 2.00000 40 -19.2929 2.00000 41 -10.3752 2.00000 42 -10.3605 2.00000 43 -10.3361 2.00000 44 -10.3208 2.00000 45 -9.3424 2.00000 46 -9.3412 2.00000 47 -9.2531 2.00000 48 -9.2523 2.00000 49 -8.5015 2.00000 50 -8.4675 2.00000 51 -8.4483 2.00000 52 -8.4273 2.00000 53 -8.3093 2.00000 54 -8.3024 2.00000 55 -8.2671 2.00000 56 -8.2505 2.00000 57 -8.2157 2.00000 58 -8.1513 2.00000 59 -8.1013 2.00000 60 -8.0646 2.00000 61 -8.0179 2.00000 62 -8.0138 2.00000 63 -7.9776 2.00000 64 -7.9249 2.00000 65 -7.8319 2.00000 66 -7.7820 2.00000 67 -7.7281 2.00000 68 -7.6937 2.00000 69 -7.3169 2.00000 70 -7.2850 2.00000 71 -7.1143 2.00000 72 -7.1011 2.00000 73 -7.0329 2.00000 74 -7.0039 2.00000 75 -6.8689 2.00000 76 -6.8217 2.00000 77 -6.7424 2.00000 78 -6.6946 2.00000 79 -6.5985 2.00000 80 -6.5910 2.00000 81 -6.4627 2.00000 82 -6.4574 2.00000 83 -6.4149 2.00000 84 -6.3622 2.00000 85 -5.7386 2.00000 86 -5.6733 2.00000 87 -5.6185 2.00000 88 -5.5524 2.00000 89 -5.4297 2.00000 90 -5.3941 2.00000 91 -5.2833 2.00000 92 -5.2404 2.00000 93 -5.1882 2.00000 94 -5.1624 2.00000 95 -5.0975 2.00000 96 -5.0692 2.00000 97 -5.0459 2.00000 98 -4.9458 2.00000 99 -4.9170 2.00000 100 -4.9043 2.00000 101 -4.8504 2.00000 102 -4.8261 2.00000 103 -4.7149 2.00000 104 -4.6905 2.00000 105 -4.0423 2.00000 106 -4.0118 2.00000 107 -3.9626 2.00000 108 -3.9494 2.00000 109 -3.9182 2.00000 110 -3.8875 2.00000 111 -3.8751 2.00000 112 -3.8469 2.00000 113 -3.7361 2.00000 114 -3.7240 2.00000 115 -3.6515 2.00000 116 -3.6262 2.00000 117 -3.6066 2.00000 118 -3.5978 2.00000 119 -3.5596 2.00000 120 -3.5440 2.00000 121 -3.5151 2.00000 122 -3.4975 2.00000 123 -3.4781 2.00000 124 -3.4659 2.00000 125 -3.3100 2.00000 126 -3.3053 2.00000 127 -3.0730 2.00000 128 -3.0609 2.00000 129 -2.9900 2.00000 130 -2.9816 2.00000 131 -2.8016 2.00000 132 -2.7973 2.00000 133 -2.7297 2.00000 134 -2.7107 2.00000 135 -2.6649 2.00000 136 -2.6438 2.00000 137 -2.6360 2.00000 138 -2.6179 2.00000 139 -2.5005 2.00000 140 -2.4723 2.00000 141 -2.4086 2.00000 142 -2.3937 2.00000 143 -2.3682 2.00000 144 -2.3310 2.00000 145 -2.2257 2.00000 146 -2.2140 2.00000 147 -2.1113 2.00000 148 -2.0840 2.00000 149 -2.0804 2.00000 150 -2.0605 2.00000 151 -2.0392 2.00000 152 -1.9716 2.00000 153 -1.8582 2.00000 154 -1.8319 2.00000 155 -1.8210 2.00000 156 -1.8111 2.00000 157 -1.7898 2.00000 158 -1.7666 2.00000 159 -1.7155 2.00000 160 -1.7000 2.00000 161 3.6219 0.00000 162 3.8971 0.00000 163 4.0782 0.00000 164 4.5931 0.00000 165 5.3179 0.00000 166 5.6647 0.00000 167 5.8538 0.00000 168 6.0045 0.00000 169 6.0365 0.00000 170 6.1820 0.00000 171 6.2707 0.00000 172 6.3256 0.00000 173 6.3540 0.00000 174 6.4199 0.00000 175 6.4560 0.00000 176 6.5185 0.00000 177 6.6115 0.00000 178 6.6329 0.00000 179 6.7193 0.00000 180 6.8403 0.00000 181 6.9773 0.00000 182 7.0403 0.00000 183 7.1340 0.00000 184 7.1969 0.00000 185 7.2225 0.00000 186 7.3623 0.00000 187 7.4691 0.00000 188 7.5441 0.00000 189 7.6044 0.00000 190 7.6383 0.00000 191 7.7561 0.00000 192 7.8301 0.00000 193 7.9181 0.00000 194 7.9511 0.00000 195 8.0155 0.00000 196 8.0489 0.00000 197 8.0839 0.00000 198 8.2216 0.00000 199 8.2881 0.00000 200 8.3481 0.00000 201 8.3987 0.00000 202 8.4499 0.00000 203 8.5345 0.00000 204 8.6985 0.00000 205 8.7553 0.00000 206 8.8164 0.00000 207 8.9570 0.00000 208 8.9846 0.00000 209 9.0420 0.00000 210 9.0725 0.00000 211 9.1774 0.00000 212 9.2985 0.00000 213 9.3397 0.00000 214 9.3681 0.00000 215 9.4069 0.00000 216 9.4795 0.00000 217 9.5154 0.00000 218 9.7077 0.00000 219 9.7310 0.00000 220 9.7805 0.00000 221 9.8607 0.00000 222 9.9404 0.00000 223 10.0895 0.00000 224 10.1543 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8657 2.00000 2 -23.8656 2.00000 3 -23.8645 2.00000 4 -23.8643 2.00000 5 -21.3628 2.00000 6 -21.3627 2.00000 7 -21.2963 2.00000 8 -21.2963 2.00000 9 -20.5536 2.00000 10 -20.5492 2.00000 11 -20.4242 2.00000 12 -20.4009 2.00000 13 -20.3773 2.00000 14 -20.3759 2.00000 15 -20.3274 2.00000 16 -20.3223 2.00000 17 -20.2293 2.00000 18 -20.2085 2.00000 19 -20.1688 2.00000 20 -20.1570 2.00000 21 -20.1293 2.00000 22 -20.1273 2.00000 23 -20.0907 2.00000 24 -20.0709 2.00000 25 -20.0454 2.00000 26 -20.0259 2.00000 27 -20.0102 2.00000 28 -19.9942 2.00000 29 -19.9624 2.00000 30 -19.9585 2.00000 31 -19.8808 2.00000 32 -19.8795 2.00000 33 -19.6470 2.00000 34 -19.6462 2.00000 35 -19.5881 2.00000 36 -19.5874 2.00000 37 -19.2997 2.00000 38 -19.2915 2.00000 39 -19.2894 2.00000 40 -19.2822 2.00000 41 -10.4326 2.00000 42 -10.4103 2.00000 43 -10.3786 2.00000 44 -10.3561 2.00000 45 -9.3414 2.00000 46 -9.3356 2.00000 47 -9.2540 2.00000 48 -9.2476 2.00000 49 -8.4214 2.00000 50 -8.4116 2.00000 51 -8.3646 2.00000 52 -8.3581 2.00000 53 -8.3341 2.00000 54 -8.2872 2.00000 55 -8.2670 2.00000 56 -8.2564 2.00000 57 -8.1682 2.00000 58 -8.1592 2.00000 59 -8.1085 2.00000 60 -8.0809 2.00000 61 -8.0340 2.00000 62 -7.9875 2.00000 63 -7.9405 2.00000 64 -7.9158 2.00000 65 -7.7119 2.00000 66 -7.6573 2.00000 67 -7.6098 2.00000 68 -7.5792 2.00000 69 -7.3454 2.00000 70 -7.2822 2.00000 71 -7.1639 2.00000 72 -7.1279 2.00000 73 -7.0832 2.00000 74 -7.0181 2.00000 75 -6.9157 2.00000 76 -6.8720 2.00000 77 -6.7739 2.00000 78 -6.7401 2.00000 79 -6.6004 2.00000 80 -6.5264 2.00000 81 -6.4671 2.00000 82 -6.4539 2.00000 83 -6.3965 2.00000 84 -6.3439 2.00000 85 -5.7116 2.00000 86 -5.6826 2.00000 87 -5.5931 2.00000 88 -5.5786 2.00000 89 -5.4189 2.00000 90 -5.4149 2.00000 91 -5.2983 2.00000 92 -5.2884 2.00000 93 -5.2531 2.00000 94 -5.2415 2.00000 95 -5.2173 2.00000 96 -5.1530 2.00000 97 -5.0999 2.00000 98 -5.0232 2.00000 99 -4.9596 2.00000 100 -4.9110 2.00000 101 -4.8171 2.00000 102 -4.7589 2.00000 103 -4.7234 2.00000 104 -4.7162 2.00000 105 -4.0560 2.00000 106 -4.0456 2.00000 107 -4.0124 2.00000 108 -3.9894 2.00000 109 -3.9481 2.00000 110 -3.8971 2.00000 111 -3.8664 2.00000 112 -3.8427 2.00000 113 -3.7664 2.00000 114 -3.6694 2.00000 115 -3.6563 2.00000 116 -3.6373 2.00000 117 -3.6149 2.00000 118 -3.6028 2.00000 119 -3.5758 2.00000 120 -3.5517 2.00000 121 -3.5303 2.00000 122 -3.5038 2.00000 123 -3.4951 2.00000 124 -3.4860 2.00000 125 -3.2279 2.00000 126 -3.2195 2.00000 127 -3.0067 2.00000 128 -2.9648 2.00000 129 -2.9409 2.00000 130 -2.9341 2.00000 131 -2.8498 2.00000 132 -2.8355 2.00000 133 -2.7727 2.00000 134 -2.7142 2.00000 135 -2.6401 2.00000 136 -2.6244 2.00000 137 -2.5950 2.00000 138 -2.5749 2.00000 139 -2.5502 2.00000 140 -2.5432 2.00000 141 -2.5000 2.00000 142 -2.4629 2.00000 143 -2.4075 2.00000 144 -2.3693 2.00000 145 -2.2955 2.00000 146 -2.2544 2.00000 147 -2.1226 2.00000 148 -2.0935 2.00000 149 -2.0743 2.00000 150 -2.0592 2.00000 151 -2.0121 2.00000 152 -1.9528 2.00000 153 -1.8394 2.00000 154 -1.8247 2.00000 155 -1.8032 2.00000 156 -1.8020 2.00000 157 -1.7902 2.00000 158 -1.7639 2.00000 159 -1.7404 2.00000 160 -1.7235 2.00000 161 4.3079 0.00000 162 4.4374 0.00000 163 4.6938 0.00000 164 4.9521 0.00000 165 5.5660 0.00000 166 5.6408 0.00000 167 5.7638 0.00000 168 5.8345 0.00000 169 5.8856 0.00000 170 6.0047 0.00000 171 6.1218 0.00000 172 6.1927 0.00000 173 6.2710 0.00000 174 6.3387 0.00000 175 6.4312 0.00000 176 6.4558 0.00000 177 6.6068 0.00000 178 6.6855 0.00000 179 6.7184 0.00000 180 6.7707 0.00000 181 6.7839 0.00000 182 6.8795 0.00000 183 6.9467 0.00000 184 7.0245 0.00000 185 7.0859 0.00000 186 7.1772 0.00000 187 7.2826 0.00000 188 7.3849 0.00000 189 7.4639 0.00000 190 7.4977 0.00000 191 7.5149 0.00000 192 7.6725 0.00000 193 7.7216 0.00000 194 7.7585 0.00000 195 7.8399 0.00000 196 7.9535 0.00000 197 7.9691 0.00000 198 8.0676 0.00000 199 8.1086 0.00000 200 8.1856 0.00000 201 8.4014 0.00000 202 8.4414 0.00000 203 8.5992 0.00000 204 8.6676 0.00000 205 8.7207 0.00000 206 8.7740 0.00000 207 9.0297 0.00000 208 9.0975 0.00000 209 9.1531 0.00000 210 9.2051 0.00000 211 9.2302 0.00000 212 9.3589 0.00000 213 9.3984 0.00000 214 9.4313 0.00000 215 9.5202 0.00000 216 9.6406 0.00000 217 9.6660 0.00000 218 9.7369 0.00000 219 9.7983 0.00000 220 9.8621 0.00000 221 9.9362 0.00000 222 9.9962 0.00000 223 10.0721 0.00000 224 10.1552 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -23.8636 2.00000 2 -23.8630 2.00000 3 -23.8628 2.00000 4 -23.8621 2.00000 5 -21.3545 2.00000 6 -21.3544 2.00000 7 -21.3051 2.00000 8 -21.3050 2.00000 9 -20.5492 2.00000 10 -20.5483 2.00000 11 -20.4077 2.00000 12 -20.4071 2.00000 13 -20.3900 2.00000 14 -20.3887 2.00000 15 -20.3308 2.00000 16 -20.3307 2.00000 17 -20.2361 2.00000 18 -20.2358 2.00000 19 -20.1705 2.00000 20 -20.1677 2.00000 21 -20.1006 2.00000 22 -20.0952 2.00000 23 -20.0804 2.00000 24 -20.0681 2.00000 25 -20.0537 2.00000 26 -20.0344 2.00000 27 -20.0148 2.00000 28 -19.9944 2.00000 29 -19.9919 2.00000 30 -19.9856 2.00000 31 -19.9073 2.00000 32 -19.9037 2.00000 33 -19.6229 2.00000 34 -19.6222 2.00000 35 -19.5743 2.00000 36 -19.5740 2.00000 37 -19.2853 2.00000 38 -19.2844 2.00000 39 -19.2781 2.00000 40 -19.2773 2.00000 41 -10.4546 2.00000 42 -10.4318 2.00000 43 -10.3868 2.00000 44 -10.3622 2.00000 45 -9.3388 2.00000 46 -9.3294 2.00000 47 -9.2622 2.00000 48 -9.2504 2.00000 49 -8.4032 2.00000 50 -8.4002 2.00000 51 -8.3587 2.00000 52 -8.3483 2.00000 53 -8.2990 2.00000 54 -8.2958 2.00000 55 -8.2343 2.00000 56 -8.2210 2.00000 57 -8.0962 2.00000 58 -8.0923 2.00000 59 -8.0620 2.00000 60 -8.0442 2.00000 61 -7.9507 2.00000 62 -7.9335 2.00000 63 -7.8959 2.00000 64 -7.8890 2.00000 65 -7.7666 2.00000 66 -7.7204 2.00000 67 -7.6626 2.00000 68 -7.6212 2.00000 69 -7.3356 2.00000 70 -7.3067 2.00000 71 -7.2187 2.00000 72 -7.1527 2.00000 73 -7.1457 2.00000 74 -7.0182 2.00000 75 -6.9303 2.00000 76 -6.8996 2.00000 77 -6.7903 2.00000 78 -6.7204 2.00000 79 -6.6106 2.00000 80 -6.4794 2.00000 81 -6.4227 2.00000 82 -6.4150 2.00000 83 -6.3524 2.00000 84 -6.2980 2.00000 85 -5.7137 2.00000 86 -5.7098 2.00000 87 -5.5307 2.00000 88 -5.5075 2.00000 89 -5.4776 2.00000 90 -5.4700 2.00000 91 -5.3796 2.00000 92 -5.3642 2.00000 93 -5.3418 2.00000 94 -5.2676 2.00000 95 -5.2415 2.00000 96 -5.2215 2.00000 97 -5.2152 2.00000 98 -5.0555 2.00000 99 -4.9937 2.00000 100 -4.9596 2.00000 101 -4.8114 2.00000 102 -4.7204 2.00000 103 -4.6957 2.00000 104 -4.6819 2.00000 105 -4.1020 2.00000 106 -4.0523 2.00000 107 -4.0341 2.00000 108 -4.0056 2.00000 109 -3.9116 2.00000 110 -3.8607 2.00000 111 -3.8566 2.00000 112 -3.8076 2.00000 113 -3.6820 2.00000 114 -3.6778 2.00000 115 -3.6714 2.00000 116 -3.6504 2.00000 117 -3.6173 2.00000 118 -3.5916 2.00000 119 -3.5796 2.00000 120 -3.5626 2.00000 121 -3.5254 2.00000 122 -3.5223 2.00000 123 -3.5182 2.00000 124 -3.4889 2.00000 125 -3.1687 2.00000 126 -3.1635 2.00000 127 -2.9374 2.00000 128 -2.9361 2.00000 129 -2.9351 2.00000 130 -2.8972 2.00000 131 -2.8527 2.00000 132 -2.8458 2.00000 133 -2.7763 2.00000 134 -2.7743 2.00000 135 -2.6180 2.00000 136 -2.6095 2.00000 137 -2.6074 2.00000 138 -2.5885 2.00000 139 -2.5855 2.00000 140 -2.5508 2.00000 141 -2.5187 2.00000 142 -2.5173 2.00000 143 -2.4304 2.00000 144 -2.3974 2.00000 145 -2.3070 2.00000 146 -2.2901 2.00000 147 -2.1170 2.00000 148 -2.0908 2.00000 149 -2.0749 2.00000 150 -2.0464 2.00000 151 -1.9847 2.00000 152 -1.9713 2.00000 153 -1.8217 2.00000 154 -1.8143 2.00000 155 -1.8071 2.00000 156 -1.8033 2.00000 157 -1.7944 2.00000 158 -1.7697 2.00000 159 -1.7577 2.00000 160 -1.7393 2.00000 161 4.9087 0.00000 162 4.9141 0.00000 163 5.0788 0.00000 164 5.1295 0.00000 165 5.5637 0.00000 166 5.5959 0.00000 167 5.6040 0.00000 168 5.8096 0.00000 169 5.8142 0.00000 170 5.9249 0.00000 171 6.0468 0.00000 172 6.1392 0.00000 173 6.2342 0.00000 174 6.2671 0.00000 175 6.2819 0.00000 176 6.3937 0.00000 177 6.5883 0.00000 178 6.6066 0.00000 179 6.7279 0.00000 180 6.7427 0.00000 181 6.8245 0.00000 182 6.8293 0.00000 183 6.8654 0.00000 184 6.9052 0.00000 185 7.0171 0.00000 186 7.0288 0.00000 187 7.1633 0.00000 188 7.2389 0.00000 189 7.3354 0.00000 190 7.4056 0.00000 191 7.4401 0.00000 192 7.5102 0.00000 193 7.5898 0.00000 194 7.6399 0.00000 195 7.6874 0.00000 196 7.7797 0.00000 197 7.9001 0.00000 198 8.0144 0.00000 199 8.0193 0.00000 200 8.0388 0.00000 201 8.2742 0.00000 202 8.4064 0.00000 203 8.5307 0.00000 204 8.5680 0.00000 205 8.7164 0.00000 206 8.7968 0.00000 207 8.9833 0.00000 208 9.2188 0.00000 209 9.2584 0.00000 210 9.2804 0.00000 211 9.3722 0.00000 212 9.4317 0.00000 213 9.4353 0.00000 214 9.6857 0.00000 215 9.7842 0.00000 216 9.8030 0.00000 217 9.8223 0.00000 218 9.8256 0.00000 219 9.9204 0.00000 220 9.9860 0.00000 221 10.0655 0.00000 222 10.0705 0.00000 223 10.1339 0.00000 224 10.1801 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -23.8658 2.00000 2 -23.8657 2.00000 3 -23.8648 2.00000 4 -23.8643 2.00000 5 -21.3641 2.00000 6 -21.3641 2.00000 7 -21.2941 2.00000 8 -21.2941 2.00000 9 -20.5439 2.00000 10 -20.5363 2.00000 11 -20.4568 2.00000 12 -20.4283 2.00000 13 -20.3697 2.00000 14 -20.3594 2.00000 15 -20.3382 2.00000 16 -20.3248 2.00000 17 -20.2409 2.00000 18 -20.2022 2.00000 19 -20.1808 2.00000 20 -20.1764 2.00000 21 -20.1577 2.00000 22 -20.1502 2.00000 23 -20.1009 2.00000 24 -20.0893 2.00000 25 -20.0518 2.00000 26 -20.0256 2.00000 27 -20.0055 2.00000 28 -19.9989 2.00000 29 -19.8971 2.00000 30 -19.8937 2.00000 31 -19.8426 2.00000 32 -19.8402 2.00000 33 -19.6667 2.00000 34 -19.6659 2.00000 35 -19.5867 2.00000 36 -19.5862 2.00000 37 -19.3056 2.00000 38 -19.2992 2.00000 39 -19.2879 2.00000 40 -19.2832 2.00000 41 -10.4495 2.00000 42 -10.4217 2.00000 43 -10.4074 2.00000 44 -10.3795 2.00000 45 -9.3453 2.00000 46 -9.3421 2.00000 47 -9.2399 2.00000 48 -9.2356 2.00000 49 -8.4778 2.00000 50 -8.4504 2.00000 51 -8.4106 2.00000 52 -8.3688 2.00000 53 -8.3153 2.00000 54 -8.2817 2.00000 55 -8.2598 2.00000 56 -8.2242 2.00000 57 -8.1651 2.00000 58 -8.1370 2.00000 59 -8.1284 2.00000 60 -8.0956 2.00000 61 -8.0673 2.00000 62 -8.0064 2.00000 63 -7.9756 2.00000 64 -7.9137 2.00000 65 -7.6819 2.00000 66 -7.6449 2.00000 67 -7.5363 2.00000 68 -7.4817 2.00000 69 -7.3446 2.00000 70 -7.2725 2.00000 71 -7.1300 2.00000 72 -7.1036 2.00000 73 -7.0602 2.00000 74 -6.9872 2.00000 75 -6.9312 2.00000 76 -6.8889 2.00000 77 -6.7963 2.00000 78 -6.7385 2.00000 79 -6.5894 2.00000 80 -6.5076 2.00000 81 -6.4862 2.00000 82 -6.4635 2.00000 83 -6.4185 2.00000 84 -6.3417 2.00000 85 -5.7384 2.00000 86 -5.7086 2.00000 87 -5.6444 2.00000 88 -5.5869 2.00000 89 -5.4106 2.00000 90 -5.3606 2.00000 91 -5.2909 2.00000 92 -5.2577 2.00000 93 -5.2278 2.00000 94 -5.1693 2.00000 95 -5.1336 2.00000 96 -5.1043 2.00000 97 -5.0317 2.00000 98 -4.9676 2.00000 99 -4.9648 2.00000 100 -4.9213 2.00000 101 -4.8276 2.00000 102 -4.7867 2.00000 103 -4.7734 2.00000 104 -4.7010 2.00000 105 -4.1013 2.00000 106 -4.0961 2.00000 107 -4.0315 2.00000 108 -4.0201 2.00000 109 -3.9791 2.00000 110 -3.9323 2.00000 111 -3.8949 2.00000 112 -3.8661 2.00000 113 -3.8054 2.00000 114 -3.7084 2.00000 115 -3.6775 2.00000 116 -3.6638 2.00000 117 -3.6063 2.00000 118 -3.5838 2.00000 119 -3.5708 2.00000 120 -3.5406 2.00000 121 -3.5199 2.00000 122 -3.4852 2.00000 123 -3.4803 2.00000 124 -3.4648 2.00000 125 -3.2676 2.00000 126 -3.2500 2.00000 127 -3.0242 2.00000 128 -2.9705 2.00000 129 -2.9168 2.00000 130 -2.9137 2.00000 131 -2.8548 2.00000 132 -2.8384 2.00000 133 -2.7937 2.00000 134 -2.6542 2.00000 135 -2.6332 2.00000 136 -2.6178 2.00000 137 -2.6039 2.00000 138 -2.5910 2.00000 139 -2.5754 2.00000 140 -2.5415 2.00000 141 -2.4908 2.00000 142 -2.4638 2.00000 143 -2.3974 2.00000 144 -2.3695 2.00000 145 -2.2908 2.00000 146 -2.2479 2.00000 147 -2.1621 2.00000 148 -2.1286 2.00000 149 -2.0705 2.00000 150 -2.0615 2.00000 151 -2.0394 2.00000 152 -1.9382 2.00000 153 -1.8410 2.00000 154 -1.8271 2.00000 155 -1.8038 2.00000 156 -1.7892 2.00000 157 -1.7680 2.00000 158 -1.7405 2.00000 159 -1.7335 2.00000 160 -1.7185 2.00000 161 4.5404 0.00000 162 4.6448 0.00000 163 4.8462 0.00000 164 5.0963 0.00000 165 5.3208 0.00000 166 5.4469 0.00000 167 5.4876 0.00000 168 5.7709 0.00000 169 5.8220 0.00000 170 5.9864 0.00000 171 6.0074 0.00000 172 6.2331 0.00000 173 6.3501 0.00000 174 6.3881 0.00000 175 6.4400 0.00000 176 6.5310 0.00000 177 6.5637 0.00000 178 6.5869 0.00000 179 6.6439 0.00000 180 6.7029 0.00000 181 6.7950 0.00000 182 6.8722 0.00000 183 6.9976 0.00000 184 7.0452 0.00000 185 7.1523 0.00000 186 7.2063 0.00000 187 7.2889 0.00000 188 7.3656 0.00000 189 7.4406 0.00000 190 7.4534 0.00000 191 7.4993 0.00000 192 7.6557 0.00000 193 7.7856 0.00000 194 7.8383 0.00000 195 7.8554 0.00000 196 8.0185 0.00000 197 8.1013 0.00000 198 8.2000 0.00000 199 8.3153 0.00000 200 8.3783 0.00000 201 8.4352 0.00000 202 8.5491 0.00000 203 8.5607 0.00000 204 8.6882 0.00000 205 8.7853 0.00000 206 8.9421 0.00000 207 8.9583 0.00000 208 8.9981 0.00000 209 9.0618 0.00000 210 9.1666 0.00000 211 9.2089 0.00000 212 9.3027 0.00000 213 9.3281 0.00000 214 9.4255 0.00000 215 9.4883 0.00000 216 9.6205 0.00000 217 9.6810 0.00000 218 9.7609 0.00000 219 9.7835 0.00000 220 9.8395 0.00000 221 9.8985 0.00000 222 10.0080 0.00000 223 10.1054 0.00000 224 10.1439 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.996 9.596 0.000 0.000 0.000 0.000 0.000 0.000 9.596 30.546 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7.073 0.001 -0.001 10.448 0.001 -0.001 0.000 0.000 0.001 7.074 0.001 0.001 10.449 0.001 0.000 0.000 -0.001 0.001 7.074 -0.001 0.001 10.449 0.000 0.000 10.448 0.001 -0.001 14.570 0.002 -0.002 0.000 0.000 0.001 10.449 0.001 0.002 14.572 0.002 0.000 0.000 -0.001 0.001 10.449 -0.002 0.002 14.572 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.964 -0.052 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.004 -0.010 -0.001 0.007 -0.052 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.001 0.000 0.000 0.118 0.002 0.002 -0.013 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.113 -0.002 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 -0.002 0.126 -0.000 0.000 -0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.013 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.014 0.000 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.004 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.011 0.003 0.006 -0.014 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011 0.049 -0.013 0.005 -0.000 -0.010 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.021 0.005 -0.016 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.005 0.005 0.016 -0.018 0.007 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.014 -0.000 -0.016 -0.018 0.039 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2704824 Edisp (eV): -5.47078 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 438.31666 438.31666 438.31666 Ewald -3574.17191 -3036.44613 -3735.26690 0.00000 -0.00000 1007.38460 Hartree 2588.02448 2844.89348 2665.87236 -0.00000 0.00002 387.22473 E(xc) -1469.33173 -1466.58198 -1469.36297 0.00031 0.00003 3.41535 Local -3459.71208 -4199.49027 -3471.22466 0.00296 -0.00006 -1221.46356 n-local -844.57794 -842.26360 -842.41954 0.00032 -0.00009 3.67107 augment 211.63468 207.48229 215.48477 -0.00062 -0.00029 -10.92166 Kinetic 6132.77381 6048.99304 6167.14749 0.00031 0.00010 -160.85766 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.57012 -7.53219 -7.76418 0.00000 0.00000 0.15578 ------------------------------------------------------------------------------------- Total 15.38585 -12.62870 -39.21696 0.00000 0.00000 8.60864 in kB 27.36375 -22.46016 -69.74741 0.00000 0.00000 15.31048 external pressure = -21.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 900.86 direct lattice vectors reciprocal lattice vectors 10.119020452 0.000000000 0.025884296 0.098785481 -0.136942689 0.014978019 5.059510226 3.651162418 0.012942148 0.000000000 0.273885378 0.000000000 -3.695554752 0.000000000 24.373527242 -0.000104909 0.000000000 0.041012214 length of vectors 10.119053558 6.239374827 24.652098392 0.169517587 0.273885378 0.041012348 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.531E-13 0.874E-13 -.748E-13 0.604E-12 0.810E-13 0.949E-12 0.379E-28 0.000E+00 0.000E+00 0.606E-13 -.627E-13 -.964E-12 -.230E-12 -.102E-12 -.112E-12 -.596E-12 0.841E-13 -.936E-12 -.505E-28 0.000E+00 0.000E+00 -.542E-13 0.427E-14 0.163E-11 -.227E-04 0.696E+01 0.297E-04 0.149E-11 -.610E+01 -.168E-11 0.124E-15 -.145E+01 0.606E-19 0.476E-07 -.176E-01 -.765E-06 0.227E-04 -.696E+01 -.297E-04 -.149E-11 0.610E+01 0.169E-11 -.134E-15 0.145E+01 0.496E-19 -.476E-07 0.176E-01 0.765E-06 -.122E+02 -.401E+01 -.193E+02 0.137E+02 0.409E+01 0.185E+02 -.167E+00 0.654E+00 -.613E+00 -.222E-01 -.722E-02 -.231E-01 0.122E+02 -.401E+01 0.193E+02 -.137E+02 0.409E+01 -.185E+02 0.167E+00 0.654E+00 0.613E+00 0.222E-01 -.722E-02 0.231E-01 0.122E+02 0.401E+01 0.193E+02 -.137E+02 -.409E+01 -.185E+02 0.167E+00 -.654E+00 0.613E+00 0.222E-01 0.722E-02 0.231E-01 -.122E+02 0.401E+01 -.193E+02 0.137E+02 -.409E+01 0.185E+02 -.167E+00 -.654E+00 -.613E+00 -.222E-01 0.722E-02 -.231E-01 0.137E+03 -.156E+03 -.538E+02 -.163E+03 0.185E+03 0.622E+02 0.263E+02 -.292E+02 -.836E+01 -.118E-01 -.315E-02 -.345E-01 -.137E+03 -.156E+03 0.538E+02 0.163E+03 0.185E+03 -.622E+02 -.263E+02 -.292E+02 0.836E+01 0.118E-01 -.315E-02 0.345E-01 -.137E+03 0.156E+03 0.538E+02 0.163E+03 -.185E+03 -.622E+02 -.263E+02 0.292E+02 0.836E+01 0.118E-01 0.315E-02 0.345E-01 0.137E+03 0.156E+03 -.538E+02 -.163E+03 -.185E+03 0.622E+02 0.263E+02 0.292E+02 -.836E+01 -.118E-01 0.315E-02 -.345E-01 -.162E+03 0.391E+01 -.157E+03 0.192E+03 -.374E+01 0.185E+03 -.303E+02 -.260E+00 -.285E+02 -.121E-01 -.567E-02 -.260E-01 0.162E+03 0.391E+01 0.157E+03 -.192E+03 -.374E+01 -.185E+03 0.303E+02 -.260E+00 0.285E+02 0.121E-01 -.567E-02 0.260E-01 0.162E+03 -.391E+01 0.157E+03 -.192E+03 0.374E+01 -.185E+03 0.303E+02 0.260E+00 0.285E+02 0.121E-01 0.567E-02 0.260E-01 -.162E+03 -.391E+01 -.157E+03 0.192E+03 0.374E+01 0.185E+03 -.303E+02 0.260E+00 -.285E+02 -.121E-01 0.567E-02 -.260E-01 -.103E+03 -.546E+02 0.187E+03 0.118E+03 0.627E+02 -.221E+03 -.162E+02 -.854E+01 0.358E+02 -.193E-01 -.210E-02 -.103E-01 0.103E+03 -.546E+02 -.187E+03 -.118E+03 0.627E+02 0.221E+03 0.162E+02 -.854E+01 -.358E+02 0.193E-01 -.210E-02 0.103E-01 0.103E+03 0.546E+02 -.187E+03 -.118E+03 -.627E+02 0.221E+03 0.162E+02 0.854E+01 -.358E+02 0.193E-01 0.210E-02 0.103E-01 -.103E+03 0.546E+02 0.187E+03 0.118E+03 -.627E+02 -.221E+03 -.162E+02 0.854E+01 0.358E+02 -.193E-01 0.210E-02 -.103E-01 0.993E+02 0.209E+03 -.895E+01 -.119E+03 -.245E+03 0.710E+01 0.194E+02 0.365E+02 0.192E+01 -.321E-02 -.999E-02 -.341E-01 -.993E+02 0.209E+03 0.895E+01 0.119E+03 -.245E+03 -.710E+01 -.194E+02 0.365E+02 -.192E+01 0.322E-02 -.999E-02 0.341E-01 -.993E+02 -.209E+03 0.895E+01 0.119E+03 0.245E+03 -.710E+01 -.194E+02 -.365E+02 -.192E+01 0.321E-02 0.999E-02 0.341E-01 0.993E+02 -.209E+03 -.895E+01 -.119E+03 0.245E+03 0.710E+01 0.194E+02 -.365E+02 0.192E+01 -.322E-02 0.999E-02 -.341E-01 -.400E+02 -.247E+02 0.247E+02 0.492E+02 0.604E+01 -.559E+02 -.579E+01 0.159E+02 0.329E+02 0.301E-02 -.397E-01 -.128E-01 0.400E+02 -.247E+02 -.247E+02 -.492E+02 0.604E+01 0.559E+02 0.579E+01 0.159E+02 -.329E+02 -.302E-02 -.398E-01 0.128E-01 0.400E+02 0.247E+02 -.247E+02 -.492E+02 -.604E+01 0.559E+02 0.579E+01 -.159E+02 -.329E+02 -.301E-02 0.397E-01 0.128E-01 -.400E+02 0.247E+02 0.247E+02 0.492E+02 -.604E+01 -.559E+02 -.579E+01 -.159E+02 0.329E+02 0.302E-02 0.398E-01 -.128E-01 0.286E+02 -.272E+02 -.191E+02 -.382E+02 0.630E+02 0.913E+01 0.130E+02 -.331E+02 0.113E+02 0.951E-02 0.458E-01 -.204E-01 -.286E+02 -.272E+02 0.191E+02 0.382E+02 0.630E+02 -.913E+01 -.130E+02 -.331E+02 -.113E+02 -.951E-02 0.458E-01 0.204E-01 -.286E+02 0.272E+02 0.191E+02 0.382E+02 -.630E+02 -.913E+01 -.130E+02 0.331E+02 -.113E+02 -.951E-02 -.458E-01 0.204E-01 0.286E+02 0.272E+02 -.191E+02 -.382E+02 -.630E+02 0.913E+01 0.130E+02 0.331E+02 0.113E+02 0.951E-02 -.458E-01 -.204E-01 0.138E+02 0.333E+02 -.409E+02 0.157E+02 -.493E+02 0.451E+02 -.301E+02 0.183E+02 -.143E+01 0.205E-01 0.440E-02 -.315E-03 -.138E+02 0.333E+02 0.409E+02 -.157E+02 -.493E+02 -.451E+02 0.301E+02 0.183E+02 0.143E+01 -.205E-01 0.440E-02 0.317E-03 -.138E+02 -.333E+02 0.409E+02 -.157E+02 0.493E+02 -.451E+02 0.301E+02 -.183E+02 0.143E+01 -.205E-01 -.440E-02 0.315E-03 0.138E+02 -.333E+02 -.409E+02 0.157E+02 0.493E+02 0.451E+02 -.301E+02 -.183E+02 -.143E+01 0.205E-01 -.440E-02 -.317E-03 0.163E+02 -.165E+02 0.280E+02 -.128E+02 0.959E+01 -.579E+02 -.497E+01 0.877E+01 0.337E+02 -.122E-02 0.116E-01 0.744E-01 -.163E+02 -.165E+02 -.280E+02 0.128E+02 0.959E+01 0.579E+02 0.497E+01 0.877E+01 -.337E+02 0.121E-02 0.116E-01 -.744E-01 -.163E+02 0.165E+02 -.280E+02 0.128E+02 -.959E+01 0.579E+02 0.497E+01 -.877E+01 -.337E+02 0.122E-02 -.116E-01 -.744E-01 0.163E+02 0.165E+02 0.280E+02 -.128E+02 -.959E+01 -.579E+02 -.497E+01 -.877E+01 0.337E+02 -.121E-02 -.116E-01 0.744E-01 -.919E+01 -.146E+02 -.171E+02 0.392E+02 0.477E+02 0.229E+02 -.196E+02 -.312E+02 -.198E+01 0.649E-01 0.358E-01 0.332E-01 0.919E+01 -.146E+02 0.171E+02 -.392E+02 0.477E+02 -.229E+02 0.196E+02 -.312E+02 0.198E+01 -.649E-01 0.358E-01 -.332E-01 0.919E+01 0.146E+02 0.171E+02 -.392E+02 -.477E+02 -.229E+02 0.196E+02 0.312E+02 0.198E+01 -.649E-01 -.358E-01 -.332E-01 -.919E+01 0.146E+02 -.171E+02 0.392E+02 -.477E+02 0.229E+02 -.196E+02 0.312E+02 -.198E+01 0.649E-01 -.358E-01 0.332E-01 0.171E+02 -.118E+02 0.987E+01 -.119E+02 0.180E+02 0.200E+02 -.621E+01 -.412E+01 -.327E+02 0.153E-01 -.353E-03 -.632E-01 -.171E+02 -.118E+02 -.987E+01 0.119E+02 0.180E+02 -.200E+02 0.621E+01 -.412E+01 0.327E+02 -.153E-01 -.354E-03 0.632E-01 -.171E+02 0.118E+02 -.987E+01 0.119E+02 -.180E+02 -.200E+02 0.621E+01 0.412E+01 0.327E+02 -.153E-01 0.353E-03 0.632E-01 0.171E+02 0.118E+02 0.987E+01 -.119E+02 -.180E+02 0.200E+02 -.621E+01 0.412E+01 -.327E+02 0.153E-01 0.354E-03 -.632E-01 -.279E+02 -.181E+01 -.421E+02 0.300E+02 0.838E+00 0.448E+02 -.334E+01 0.132E+01 -.468E+01 -.324E-02 -.467E-02 -.771E-02 0.279E+02 -.181E+01 0.421E+02 -.300E+02 0.838E+00 -.448E+02 0.334E+01 0.132E+01 0.468E+01 0.324E-02 -.467E-02 0.771E-02 0.279E+02 0.181E+01 0.421E+02 -.300E+02 -.838E+00 -.448E+02 0.334E+01 -.132E+01 0.468E+01 0.324E-02 0.467E-02 0.771E-02 -.279E+02 0.181E+01 -.421E+02 0.300E+02 -.838E+00 0.448E+02 -.334E+01 -.132E+01 -.468E+01 -.324E-02 0.467E-02 -.771E-02 0.248E+02 -.602E+02 -.165E+02 -.321E+02 0.708E+02 0.198E+02 0.537E+01 -.793E+01 -.260E+01 0.303E-02 -.993E-02 -.430E-02 -.248E+02 -.602E+02 0.165E+02 0.321E+02 0.708E+02 -.198E+02 -.537E+01 -.793E+01 0.260E+01 -.303E-02 -.993E-02 0.430E-02 -.248E+02 0.602E+02 0.165E+02 0.321E+02 -.708E+02 -.198E+02 -.537E+01 0.793E+01 0.260E+01 -.303E-02 0.993E-02 0.430E-02 0.248E+02 0.602E+02 -.165E+02 -.321E+02 -.708E+02 0.198E+02 0.537E+01 0.793E+01 -.260E+01 0.303E-02 0.993E-02 -.430E-02 0.278E+02 0.599E+02 0.184E+01 -.340E+02 -.720E+02 -.212E+01 0.447E+01 0.898E+01 0.138E+00 0.385E-02 0.142E-01 -.307E-02 -.278E+02 0.599E+02 -.184E+01 0.340E+02 -.720E+02 0.212E+01 -.447E+01 0.898E+01 -.138E+00 -.385E-02 0.142E-01 0.307E-02 -.278E+02 -.599E+02 -.184E+01 0.340E+02 0.720E+02 0.212E+01 -.447E+01 -.898E+01 -.138E+00 -.385E-02 -.142E-01 0.307E-02 0.278E+02 -.599E+02 0.184E+01 -.340E+02 0.720E+02 -.212E+01 0.447E+01 -.898E+01 0.138E+00 0.385E-02 -.142E-01 -.307E-02 -.362E+02 0.125E+02 -.338E+02 0.403E+02 -.130E+02 0.365E+02 -.552E+01 0.709E+00 -.365E+01 -.556E-02 0.656E-02 -.856E-02 0.362E+02 0.125E+02 0.338E+02 -.403E+02 -.130E+02 -.365E+02 0.552E+01 0.709E+00 0.365E+01 0.556E-02 0.656E-02 0.856E-02 0.362E+02 -.125E+02 0.338E+02 -.403E+02 0.130E+02 -.365E+02 0.552E+01 -.709E+00 0.365E+01 0.556E-02 -.656E-02 0.856E-02 -.362E+02 -.125E+02 -.338E+02 0.403E+02 0.130E+02 0.365E+02 -.552E+01 -.709E+00 -.365E+01 -.556E-02 -.656E-02 -.856E-02 0.193E+02 -.266E+02 -.363E+02 -.199E+02 0.286E+02 0.387E+02 0.135E+01 -.391E+01 -.423E+01 0.246E-02 0.104E-02 0.750E-03 -.193E+02 -.266E+02 0.363E+02 0.199E+02 0.286E+02 -.387E+02 -.135E+01 -.391E+01 0.423E+01 -.246E-02 0.104E-02 -.749E-03 -.193E+02 0.266E+02 0.363E+02 0.199E+02 -.286E+02 -.387E+02 -.135E+01 0.391E+01 0.423E+01 -.246E-02 -.104E-02 -.750E-03 0.193E+02 0.266E+02 -.363E+02 -.199E+02 -.286E+02 0.387E+02 0.135E+01 0.391E+01 -.423E+01 0.246E-02 -.104E-02 0.749E-03 0.602E+02 0.128E+02 0.282E+02 -.679E+02 -.142E+02 -.341E+02 0.694E+01 0.116E+01 0.522E+01 0.328E-02 0.114E-03 -.147E-02 -.602E+02 0.128E+02 -.282E+02 0.679E+02 -.142E+02 0.341E+02 -.694E+01 0.116E+01 -.522E+01 -.329E-02 0.114E-03 0.147E-02 -.602E+02 -.128E+02 -.282E+02 0.679E+02 0.142E+02 0.341E+02 -.694E+01 -.116E+01 -.522E+01 -.328E-02 -.114E-03 0.147E-02 0.602E+02 -.128E+02 0.282E+02 -.679E+02 0.142E+02 -.341E+02 0.694E+01 -.116E+01 0.522E+01 0.329E-02 -.114E-03 -.147E-02 0.313E+02 0.188E+02 -.336E+02 -.335E+02 -.199E+02 0.357E+02 0.370E+01 0.183E+01 -.394E+01 -.910E-02 -.517E-02 0.204E-01 -.313E+02 0.188E+02 0.336E+02 0.335E+02 -.199E+02 -.357E+02 -.370E+01 0.183E+01 0.394E+01 0.910E-02 -.517E-02 -.204E-01 -.313E+02 -.188E+02 0.336E+02 0.335E+02 0.199E+02 -.357E+02 -.370E+01 -.183E+01 0.394E+01 0.910E-02 0.517E-02 -.204E-01 0.313E+02 -.188E+02 -.336E+02 -.335E+02 0.199E+02 0.357E+02 0.370E+01 -.183E+01 -.394E+01 -.910E-02 0.517E-02 0.204E-01 -.114E+02 -.398E+02 -.179E+02 0.127E+02 0.423E+02 0.192E+02 -.193E+01 -.433E+01 -.258E+01 0.557E-02 0.108E-01 0.152E-01 0.114E+02 -.398E+02 0.179E+02 -.127E+02 0.423E+02 -.192E+02 0.193E+01 -.433E+01 0.258E+01 -.557E-02 0.108E-01 -.152E-01 0.114E+02 0.398E+02 0.179E+02 -.127E+02 -.423E+02 -.192E+02 0.193E+01 0.433E+01 0.258E+01 -.557E-02 -.108E-01 -.152E-01 -.114E+02 0.398E+02 -.179E+02 0.127E+02 -.423E+02 0.192E+02 -.193E+01 0.433E+01 -.258E+01 0.557E-02 -.108E-01 0.152E-01 -.189E+02 0.502E+02 -.244E+02 0.219E+02 -.563E+02 0.279E+02 -.323E+01 0.617E+01 -.354E+01 0.254E-03 0.159E-01 -.239E-02 0.189E+02 0.502E+02 0.244E+02 -.219E+02 -.563E+02 -.279E+02 0.323E+01 0.617E+01 0.354E+01 -.254E-03 0.159E-01 0.239E-02 0.189E+02 -.502E+02 0.244E+02 -.219E+02 0.563E+02 -.279E+02 0.323E+01 -.617E+01 0.354E+01 -.254E-03 -.159E-01 0.239E-02 -.189E+02 -.502E+02 -.244E+02 0.219E+02 0.563E+02 0.279E+02 -.323E+01 -.617E+01 -.354E+01 0.254E-03 -.159E-01 -.239E-02 0.812E+02 0.154E+02 0.280E+02 -.104E+03 -.200E+02 -.367E+02 0.125E+02 0.228E+01 0.478E+01 0.242E-01 0.791E-02 0.116E-01 -.812E+02 0.154E+02 -.280E+02 0.104E+03 -.200E+02 0.367E+02 -.125E+02 0.228E+01 -.478E+01 -.242E-01 0.791E-02 -.116E-01 -.812E+02 -.154E+02 -.280E+02 0.104E+03 0.200E+02 0.367E+02 -.125E+02 -.228E+01 -.478E+01 -.242E-01 -.791E-02 -.116E-01 0.812E+02 -.154E+02 0.280E+02 -.104E+03 0.200E+02 -.367E+02 0.125E+02 -.228E+01 0.478E+01 0.242E-01 -.791E-02 0.116E-01 0.142E+02 0.409E+02 0.399E+02 -.156E+02 -.471E+02 -.439E+02 0.154E+01 0.638E+01 0.425E+01 0.148E-02 -.642E-02 -.103E-01 -.142E+02 0.409E+02 -.399E+02 0.156E+02 -.471E+02 0.439E+02 -.154E+01 0.638E+01 -.425E+01 -.148E-02 -.642E-02 0.103E-01 -.142E+02 -.409E+02 -.399E+02 0.156E+02 0.471E+02 0.439E+02 -.154E+01 -.638E+01 -.425E+01 -.148E-02 0.642E-02 0.103E-01 0.142E+02 -.409E+02 0.399E+02 -.156E+02 0.471E+02 -.439E+02 0.154E+01 -.638E+01 0.425E+01 0.148E-02 0.642E-02 -.103E-01 0.108E+02 -.301E+02 0.343E+02 -.111E+02 0.323E+02 -.357E+02 0.799E+00 -.430E+01 0.328E+01 0.175E-02 0.524E-02 -.126E-01 -.108E+02 -.301E+02 -.343E+02 0.111E+02 0.323E+02 0.357E+02 -.799E+00 -.430E+01 -.328E+01 -.175E-02 0.524E-02 0.126E-01 -.108E+02 0.301E+02 -.343E+02 0.111E+02 -.323E+02 0.357E+02 -.799E+00 0.430E+01 -.328E+01 -.175E-02 -.524E-02 0.126E-01 0.108E+02 0.301E+02 0.343E+02 -.111E+02 -.323E+02 -.357E+02 0.799E+00 0.430E+01 0.328E+01 0.175E-02 -.524E-02 -.126E-01 ----------------------------------------------------------------------------------------------- -.412E-11 0.454E-10 0.770E-10 -.178E-13 -.362E-12 -.242E-12 0.110E-13 0.178E-14 0.622E-14 0.132E-11 0.723E-12 -.144E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -1.84778 0.00000 12.18676 0.000000 0.000000 -0.000000 4.13562 3.24254 6.10632 -0.000000 -0.618608 -0.000000 7.34735 0.40862 18.30603 0.000000 0.618608 -0.000000 8.33237 3.25560 3.03696 1.273676 0.738862 -1.431607 10.05789 3.25560 9.20157 -1.273676 0.738862 1.431607 3.15060 0.39556 21.37539 -1.273676 -0.738862 1.431607 1.42508 0.39556 15.21078 1.273676 -0.738862 -1.431607 2.26503 0.70049 3.33203 0.262215 -0.622800 -0.039819 6.00621 0.70049 8.88062 -0.262215 -0.622800 0.039819 9.21795 2.95067 21.08032 -0.262215 0.622800 0.039819 5.47676 2.95067 15.53174 0.262215 0.622800 -0.039819 9.40536 3.21889 4.09679 -0.743392 -0.099103 -0.422253 8.98490 3.21889 8.14175 0.743392 -0.099103 0.422253 2.07762 0.43227 20.31557 0.743392 0.099103 0.422253 2.49807 0.43227 16.27061 -0.743392 0.099103 -0.422253 8.98362 3.57639 1.66027 -0.966638 -0.451659 1.895955 9.40665 3.57639 10.57827 0.966638 -0.451659 -1.895955 2.49936 0.07478 22.75209 0.966638 0.451659 -1.895955 2.07633 0.07478 13.83409 -0.966638 0.451659 1.895955 7.64050 1.91996 2.92198 0.027825 0.248952 0.040062 10.74977 1.91996 9.31656 -0.027825 0.248952 -0.040062 3.84248 1.73121 21.49038 -0.027825 -0.248952 -0.040062 0.73321 1.73121 15.09580 0.027825 -0.248952 0.040062 10.81502 1.57495 1.10553 3.387071 -2.854216 1.749551 7.57525 1.57495 11.13301 -3.387071 -2.854216 -1.749551 0.66796 2.07621 23.30683 -3.387071 2.854216 -1.749551 3.90773 2.07621 13.27935 3.387071 2.854216 1.749551 5.13054 2.40512 1.64504 3.346819 2.729927 1.378637 3.14070 2.40512 10.56761 -3.346819 2.729927 -1.378637 6.35244 1.24604 22.76731 -3.346819 -2.729927 -1.378637 8.34227 1.24604 13.84475 3.346819 -2.729927 1.378637 8.19630 0.30801 0.51381 -0.573733 2.346151 2.734927 0.07494 0.30801 11.69883 0.573733 2.346151 -2.734927 -1.77283 -0.30801 23.88560 0.573733 -2.346151 -2.734927 6.34852 -0.30801 12.70058 -0.573733 -2.346151 2.734927 7.95358 1.02385 6.75236 -1.448173 1.895557 3.889359 10.43668 1.02385 5.48618 1.448173 1.895557 -3.889359 3.52939 2.62731 17.66000 1.448173 -1.895557 -3.889359 1.04630 2.62731 18.92618 -1.448173 -1.895557 3.889359 2.80819 1.79280 6.85719 10.424209 1.889356 3.943807 5.46305 1.79280 5.35546 -10.424209 1.889356 -3.943807 8.67478 1.85836 17.55516 -10.424209 -1.889356 -3.943807 6.01993 1.85836 19.05690 10.424209 -1.889356 3.943807 13.10995 3.19412 4.50194 -0.952414 2.016872 -2.864711 5.28031 3.19412 7.73659 0.952414 2.016872 2.864711 -1.62698 0.45704 19.91041 0.952414 -2.016872 2.864711 6.20267 0.45704 16.67576 -0.952414 -2.016872 -2.864711 1.28588 1.34760 1.93812 -1.226631 0.311013 -2.058280 6.98536 1.34760 10.27453 1.226631 0.311013 2.058280 0.07807 2.30356 22.44835 1.226631 -0.311013 2.058280 4.49761 2.30356 14.13782 -1.226631 -0.311013 -2.058280 10.31662 2.31109 1.36375 -2.017598 2.641707 0.672184 8.07364 2.31109 10.87478 2.017598 2.641707 -0.672184 1.16635 1.34007 23.04860 2.017598 -2.641707 -0.672184 3.40934 1.34007 13.53757 -2.017598 -2.641707 0.672184 4.73244 1.57246 1.63875 -1.764666 -3.158168 -0.170835 3.53880 1.57246 10.57389 1.764666 -3.158168 0.170835 6.75053 2.07870 22.77360 1.764666 3.158168 0.170835 7.94417 2.07870 13.83846 -1.764666 3.158168 -0.170835 5.98929 2.27597 2.20475 -1.422686 0.245376 -0.947428 2.28196 2.27597 10.00790 1.422686 0.245376 0.947428 5.49369 1.37519 22.20760 1.422686 -0.245376 0.947428 9.20102 1.37519 14.40446 -1.422686 -0.245376 -0.947428 7.92850 1.02115 1.26246 0.751979 -1.873445 -1.841255 0.34275 1.02115 10.95018 -0.751979 -1.873445 1.841255 3.55448 2.63002 23.14989 -0.751979 1.873445 1.841255 11.14023 2.63002 13.46217 0.751979 1.873445 -1.841255 7.42685 0.19839 -0.05280 -0.802446 -0.172337 -0.711323 0.84439 0.19839 12.26545 0.802446 -0.172337 0.711323 7.75168 3.45278 0.09163 0.802446 0.172337 0.711323 10.63858 3.45278 12.14691 -0.802446 0.172337 -0.711323 7.26082 0.68640 7.50530 1.558017 0.686727 -1.873268 1.01042 0.68640 4.70735 -1.558017 0.686727 1.873268 4.22216 2.96476 16.90705 -1.558017 -0.686727 1.873268 10.47255 2.96476 19.70501 1.558017 -0.686727 -1.873268 8.33930 1.88594 7.28791 -0.556990 -1.896364 -1.321075 10.05096 1.88594 4.95062 0.556990 -1.896364 1.321075 3.14368 1.76522 17.12444 0.556990 1.896364 1.321075 1.43201 1.76522 19.46173 -0.556990 1.896364 -1.321075 3.19568 0.99494 7.29900 -0.215842 0.108570 -0.000049 5.07556 0.99494 4.91365 0.215842 0.108570 0.000049 8.28729 2.65623 17.11335 0.215842 -0.108570 0.000049 6.40742 2.65623 19.49871 -0.215842 -0.108570 -0.000049 2.03660 1.63601 6.56381 -10.114354 -2.194291 -3.845338 6.23465 1.63601 5.64884 10.114354 -2.194291 3.845338 -0.67264 2.01516 17.82266 10.114354 2.194291 3.845338 5.24833 2.01516 18.76351 -10.114354 2.194291 -3.845338 2.79549 2.39403 3.92516 0.152783 0.097117 0.253709 5.47575 2.39403 8.28748 -0.152783 0.097117 -0.253709 -1.43154 1.25713 20.46130 -0.152783 -0.097117 -0.253709 6.00722 1.25713 16.12487 0.152783 -0.097117 0.253709 7.89163 0.38576 3.82037 0.565568 -2.065144 1.956055 0.37962 0.38576 8.39228 -0.565568 -2.065144 -1.956055 3.59135 3.26540 20.59198 -0.565568 2.065144 -1.956055 11.10336 3.26540 16.02008 0.565568 2.065144 1.956055 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8242894100 eV energy without entropy= -503.8242894100 energy(sigma->0) = -503.82428941 d Force =-0.3536428E+01[-0.187E+02, 0.117E+02] d Energy =-0.3051270E+01-0.485E+00 d Force = 0.1855160E+03[ 0.123E+03, 0.248E+03] d Ewald = 0.8567379E+02 0.998E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 3.051270 1 .order 3.398869 -12.207856 19.005594 (g-gl).g = 0.156E+02 g.g = 0.151E+02 gl.gl = 0.136E+04 g(Force) = 0.144E+02 g(Stress)= 0.715E+00 ortho =-0.574E+00 gamma = 0.01152 trial = 0.81021 opt step = 0.32995 (harmonic = 0.31688) maximal distance =0.05690716 next E = -509.384788 (d E = -2.50923) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.5175564E+01 (-0.4763534E+02) number of electron 319.9999977 magnetization augmentation part 24.0787677 magnetization free energy = -0.503528845453E+03 energy without entropy= -0.503528845453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.4506939E+00 (-0.1766596E+01) number of electron 319.9999977 magnetization augmentation part 24.4547570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0760 1.0760 free energy = -0.503979539309E+03 energy without entropy= -0.503979539309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1736286E+00 (-0.6640376E-01) number of electron 319.9999977 magnetization augmentation part 24.4525315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 1.0485 1.8323 free energy = -0.503805910711E+03 energy without entropy= -0.503805910711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4455264E-01 (-0.2628589E-01) number of electron 319.9999977 magnetization augmentation part 24.4082742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 2.1389 0.9740 0.9740 free energy = -0.503761358074E+03 energy without entropy= -0.503761358074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5998120E-03 (-0.3454784E-02) number of electron 319.9999977 magnetization augmentation part 24.4184181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 2.1575 1.0600 1.0600 0.8544 free energy = -0.503760758262E+03 energy without entropy= -0.503760758262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.9498599E-04 (-0.6124832E-03) number of electron 319.9999977 magnetization augmentation part 24.4184181 magnetization free energy = -0.503760663276E+03 energy without entropy= -0.503760663276E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7939 2 -38.7938 3 -39.0570 4 -39.0570 5 -95.6449 6 -95.6449 7 -95.6449 8 -95.6449 9 -75.3270 10 -75.3270 11 -75.3270 12 -75.3270 13 -75.2384 14 -75.2384 15 -75.2384 16 -75.2384 17 -75.1122 18 -75.1122 19 -75.1122 20 -75.1122 21 -75.3332 22 -75.3332 23 -75.3332 24 -75.3332 25 -75.6694 26 -75.6693 27 -75.6694 28 -75.6693 29 -75.4837 30 -75.4837 31 -75.4837 32 -75.4837 33 -75.7461 34 -75.7461 35 -75.7461 36 -75.7461 37 -75.9547 38 -75.9547 39 -75.9547 40 -75.9547 41 -75.9492 42 -75.9493 43 -75.9492 44 -75.9493 45 -75.7757 46 -75.7757 47 -75.7757 48 -75.7757 49 -39.0825 50 -39.0824 51 -39.0825 52 -39.0824 53 -39.3813 54 -39.3812 55 -39.3813 56 -39.3812 57 -39.0801 58 -39.0801 59 -39.0801 60 -39.0801 61 -39.0459 62 -39.0458 63 -39.0459 64 -39.0458 65 -39.1822 66 -39.1821 67 -39.1822 68 -39.1821 69 -39.4234 70 -39.4234 71 -39.4234 72 -39.4234 73 -39.2592 74 -39.2592 75 -39.2592 76 -39.2592 77 -39.0570 78 -39.0570 79 -39.0570 80 -39.0570 81 -39.3397 82 -39.3397 83 -39.3397 84 -39.3397 85 -39.8909 86 -39.8908 87 -39.8909 88 -39.8908 89 -39.3573 90 -39.3573 91 -39.3573 92 -39.3573 93 -39.0544 94 -39.0543 95 -39.0544 96 -39.0543 E-fermi : -1.2184 XC(G=0): -8.1765 alpha+bet : -6.5768 Fermi energy: -1.2184486167 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8459 2.00000 2 -23.8447 2.00000 3 -23.8438 2.00000 4 -23.8427 2.00000 5 -21.0159 2.00000 6 -21.0152 2.00000 7 -20.7663 2.00000 8 -20.7629 2.00000 9 -20.7260 2.00000 10 -20.7245 2.00000 11 -20.5486 2.00000 12 -20.5481 2.00000 13 -20.4936 2.00000 14 -20.4886 2.00000 15 -20.4745 2.00000 16 -20.4744 2.00000 17 -20.4239 2.00000 18 -20.4130 2.00000 19 -20.4081 2.00000 20 -20.3848 2.00000 21 -20.3618 2.00000 22 -20.3492 2.00000 23 -20.3445 2.00000 24 -20.3385 2.00000 25 -20.3002 2.00000 26 -20.2971 2.00000 27 -20.2270 2.00000 28 -20.2265 2.00000 29 -19.7738 2.00000 30 -19.7712 2.00000 31 -19.7671 2.00000 32 -19.7650 2.00000 33 -19.7275 2.00000 34 -19.7257 2.00000 35 -19.7249 2.00000 36 -19.7233 2.00000 37 -19.5003 2.00000 38 -19.4957 2.00000 39 -19.4911 2.00000 40 -19.4868 2.00000 41 -9.8804 2.00000 42 -9.8514 2.00000 43 -9.8452 2.00000 44 -9.8152 2.00000 45 -8.6232 2.00000 46 -8.6094 2.00000 47 -8.5820 2.00000 48 -8.5660 2.00000 49 -8.4925 2.00000 50 -8.4516 2.00000 51 -8.4436 2.00000 52 -8.3801 2.00000 53 -8.3482 2.00000 54 -8.3348 2.00000 55 -8.2951 2.00000 56 -8.2911 2.00000 57 -8.2143 2.00000 58 -8.2010 2.00000 59 -8.0858 2.00000 60 -8.0797 2.00000 61 -8.0080 2.00000 62 -8.0061 2.00000 63 -7.9043 2.00000 64 -7.9042 2.00000 65 -7.7768 2.00000 66 -7.7603 2.00000 67 -7.6754 2.00000 68 -7.6658 2.00000 69 -7.1638 2.00000 70 -7.1441 2.00000 71 -7.1272 2.00000 72 -7.1269 2.00000 73 -7.0336 2.00000 74 -6.9665 2.00000 75 -6.8875 2.00000 76 -6.8867 2.00000 77 -6.8851 2.00000 78 -6.8259 2.00000 79 -6.7018 2.00000 80 -6.6914 2.00000 81 -6.4811 2.00000 82 -6.4781 2.00000 83 -6.4482 2.00000 84 -6.4124 2.00000 85 -5.9851 2.00000 86 -5.9438 2.00000 87 -5.8584 2.00000 88 -5.8127 2.00000 89 -5.7691 2.00000 90 -5.7244 2.00000 91 -5.5770 2.00000 92 -5.5757 2.00000 93 -5.5080 2.00000 94 -5.4780 2.00000 95 -5.1660 2.00000 96 -5.1659 2.00000 97 -5.1119 2.00000 98 -5.1113 2.00000 99 -5.0824 2.00000 100 -5.0811 2.00000 101 -5.0144 2.00000 102 -4.9674 2.00000 103 -4.9338 2.00000 104 -4.8867 2.00000 105 -3.8586 2.00000 106 -3.8451 2.00000 107 -3.7762 2.00000 108 -3.7699 2.00000 109 -3.7453 2.00000 110 -3.7446 2.00000 111 -3.7267 2.00000 112 -3.7177 2.00000 113 -3.6434 2.00000 114 -3.6017 2.00000 115 -3.5368 2.00000 116 -3.4850 2.00000 117 -3.4721 2.00000 118 -3.4527 2.00000 119 -3.4227 2.00000 120 -3.4046 2.00000 121 -3.3941 2.00000 122 -3.3812 2.00000 123 -3.3373 2.00000 124 -3.3367 2.00000 125 -3.3350 2.00000 126 -3.3344 2.00000 127 -3.1956 2.00000 128 -3.1881 2.00000 129 -3.1420 2.00000 130 -3.1382 2.00000 131 -2.8198 2.00000 132 -2.8198 2.00000 133 -2.7201 2.00000 134 -2.7176 2.00000 135 -2.6803 2.00000 136 -2.6770 2.00000 137 -2.5684 2.00000 138 -2.5676 2.00000 139 -2.5205 2.00000 140 -2.4996 2.00000 141 -2.4422 2.00000 142 -2.4187 2.00000 143 -2.3935 2.00000 144 -2.3884 2.00000 145 -2.2225 2.00000 146 -2.2085 2.00000 147 -1.9987 2.00000 148 -1.9888 2.00000 149 -1.7296 2.00000 150 -1.7245 2.00000 151 -1.7129 2.00000 152 -1.7085 2.00000 153 -1.6392 2.00000 154 -1.6376 2.00000 155 -1.6341 2.00000 156 -1.6311 2.00000 157 -1.6030 2.00000 158 -1.5719 2.00000 159 -1.5482 2.00000 160 -1.5167 2.00000 161 3.4955 0.00000 162 3.8992 0.00000 163 3.9583 0.00000 164 4.7317 0.00000 165 5.2747 0.00000 166 5.9049 0.00000 167 6.3651 0.00000 168 6.5834 0.00000 169 6.6481 0.00000 170 6.7850 0.00000 171 6.7917 0.00000 172 6.9097 0.00000 173 6.9716 0.00000 174 7.0097 0.00000 175 7.0640 0.00000 176 7.0664 0.00000 177 7.1615 0.00000 178 7.1899 0.00000 179 7.2670 0.00000 180 7.4439 0.00000 181 7.4938 0.00000 182 7.5126 0.00000 183 7.6601 0.00000 184 7.6785 0.00000 185 7.7518 0.00000 186 7.8512 0.00000 187 7.9244 0.00000 188 7.9809 0.00000 189 8.0874 0.00000 190 8.1030 0.00000 191 8.2515 0.00000 192 8.2994 0.00000 193 8.3412 0.00000 194 8.3622 0.00000 195 8.4335 0.00000 196 8.4527 0.00000 197 8.5692 0.00000 198 8.6751 0.00000 199 8.7390 0.00000 200 8.8699 0.00000 201 8.8904 0.00000 202 8.9712 0.00000 203 8.9981 0.00000 204 9.0377 0.00000 205 9.0892 0.00000 206 9.1224 0.00000 207 9.2496 0.00000 208 9.3570 0.00000 209 9.3919 0.00000 210 9.4270 0.00000 211 9.4655 0.00000 212 9.4666 0.00000 213 9.5652 0.00000 214 9.7209 0.00000 215 9.7339 0.00000 216 9.8796 0.00000 217 9.8992 0.00000 218 9.9941 0.00000 219 10.0153 0.00000 220 10.0390 0.00000 221 10.0404 0.00000 222 10.1782 0.00000 223 10.2625 0.00000 224 10.3053 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8408 2.00000 2 -23.8401 2.00000 3 -23.8393 2.00000 4 -23.8382 2.00000 5 -20.9765 2.00000 6 -20.9763 2.00000 7 -20.7983 2.00000 8 -20.7976 2.00000 9 -20.7018 2.00000 10 -20.6951 2.00000 11 -20.6034 2.00000 12 -20.5977 2.00000 13 -20.5143 2.00000 14 -20.5014 2.00000 15 -20.4901 2.00000 16 -20.4791 2.00000 17 -20.4568 2.00000 18 -20.4452 2.00000 19 -20.4205 2.00000 20 -20.3917 2.00000 21 -20.3833 2.00000 22 -20.3615 2.00000 23 -20.3424 2.00000 24 -20.3293 2.00000 25 -20.3134 2.00000 26 -20.3044 2.00000 27 -20.2657 2.00000 28 -20.2504 2.00000 29 -19.7435 2.00000 30 -19.7398 2.00000 31 -19.7388 2.00000 32 -19.7344 2.00000 33 -19.7195 2.00000 34 -19.7126 2.00000 35 -19.6883 2.00000 36 -19.6867 2.00000 37 -19.4881 2.00000 38 -19.4819 2.00000 39 -19.4702 2.00000 40 -19.4652 2.00000 41 -10.0202 2.00000 42 -9.9827 2.00000 43 -9.9649 2.00000 44 -9.9249 2.00000 45 -8.5857 2.00000 46 -8.5700 2.00000 47 -8.4971 2.00000 48 -8.4923 2.00000 49 -8.4454 2.00000 50 -8.4039 2.00000 51 -8.3558 2.00000 52 -8.3171 2.00000 53 -8.2886 2.00000 54 -8.2490 2.00000 55 -8.2296 2.00000 56 -8.2010 2.00000 57 -8.1438 2.00000 58 -8.1304 2.00000 59 -8.1030 2.00000 60 -8.0414 2.00000 61 -8.0349 2.00000 62 -7.9855 2.00000 63 -7.9497 2.00000 64 -7.8965 2.00000 65 -7.8120 2.00000 66 -7.7565 2.00000 67 -7.7332 2.00000 68 -7.7172 2.00000 69 -7.1154 2.00000 70 -7.1086 2.00000 71 -7.1002 2.00000 72 -7.0714 2.00000 73 -6.9300 2.00000 74 -6.9077 2.00000 75 -6.8862 2.00000 76 -6.8731 2.00000 77 -6.7982 2.00000 78 -6.7674 2.00000 79 -6.7313 2.00000 80 -6.6850 2.00000 81 -6.6217 2.00000 82 -6.6022 2.00000 83 -6.5502 2.00000 84 -6.4548 2.00000 85 -5.9627 2.00000 86 -5.9342 2.00000 87 -5.8788 2.00000 88 -5.7619 2.00000 89 -5.6547 2.00000 90 -5.6128 2.00000 91 -5.5950 2.00000 92 -5.5718 2.00000 93 -5.5209 2.00000 94 -5.4531 2.00000 95 -5.2344 2.00000 96 -5.1855 2.00000 97 -5.1851 2.00000 98 -5.1663 2.00000 99 -5.1004 2.00000 100 -5.0964 2.00000 101 -5.0079 2.00000 102 -4.9901 2.00000 103 -4.9507 2.00000 104 -4.8973 2.00000 105 -3.9360 2.00000 106 -3.9173 2.00000 107 -3.8729 2.00000 108 -3.8505 2.00000 109 -3.8324 2.00000 110 -3.7999 2.00000 111 -3.7501 2.00000 112 -3.7230 2.00000 113 -3.6545 2.00000 114 -3.5940 2.00000 115 -3.5737 2.00000 116 -3.5551 2.00000 117 -3.5258 2.00000 118 -3.5050 2.00000 119 -3.4868 2.00000 120 -3.4303 2.00000 121 -3.4070 2.00000 122 -3.3856 2.00000 123 -3.3688 2.00000 124 -3.3411 2.00000 125 -3.3327 2.00000 126 -3.3146 2.00000 127 -3.1039 2.00000 128 -3.0794 2.00000 129 -3.0694 2.00000 130 -3.0438 2.00000 131 -2.8628 2.00000 132 -2.8535 2.00000 133 -2.7638 2.00000 134 -2.7267 2.00000 135 -2.6890 2.00000 136 -2.6196 2.00000 137 -2.5800 2.00000 138 -2.5664 2.00000 139 -2.5550 2.00000 140 -2.5205 2.00000 141 -2.4908 2.00000 142 -2.4489 2.00000 143 -2.4313 2.00000 144 -2.4194 2.00000 145 -2.2502 2.00000 146 -2.2281 2.00000 147 -2.0540 2.00000 148 -1.9282 2.00000 149 -1.7774 2.00000 150 -1.7684 2.00000 151 -1.7362 2.00000 152 -1.7279 2.00000 153 -1.6444 2.00000 154 -1.6284 2.00000 155 -1.6215 2.00000 156 -1.6032 2.00000 157 -1.5826 2.00000 158 -1.5590 2.00000 159 -1.5311 2.00000 160 -1.5237 2.00000 161 4.2732 0.00000 162 4.5226 0.00000 163 4.6952 0.00000 164 5.2236 0.00000 165 5.6965 0.00000 166 5.8526 0.00000 167 6.0127 0.00000 168 6.0487 0.00000 169 6.4464 0.00000 170 6.4509 0.00000 171 6.5546 0.00000 172 6.6336 0.00000 173 6.8703 0.00000 174 6.9410 0.00000 175 7.0532 0.00000 176 7.1724 0.00000 177 7.2161 0.00000 178 7.2490 0.00000 179 7.3097 0.00000 180 7.3570 0.00000 181 7.4228 0.00000 182 7.4384 0.00000 183 7.5255 0.00000 184 7.6101 0.00000 185 7.6284 0.00000 186 7.7137 0.00000 187 7.7354 0.00000 188 7.8397 0.00000 189 7.8504 0.00000 190 7.9675 0.00000 191 8.0256 0.00000 192 8.1391 0.00000 193 8.1776 0.00000 194 8.2658 0.00000 195 8.3577 0.00000 196 8.4231 0.00000 197 8.4784 0.00000 198 8.5193 0.00000 199 8.6799 0.00000 200 8.7395 0.00000 201 8.8796 0.00000 202 8.9511 0.00000 203 9.0219 0.00000 204 9.0957 0.00000 205 9.1422 0.00000 206 9.2287 0.00000 207 9.2344 0.00000 208 9.2808 0.00000 209 9.3795 0.00000 210 9.4923 0.00000 211 9.5246 0.00000 212 9.7154 0.00000 213 9.7477 0.00000 214 9.7730 0.00000 215 9.8208 0.00000 216 9.9145 0.00000 217 9.9951 0.00000 218 10.0365 0.00000 219 10.0463 0.00000 220 10.1220 0.00000 221 10.1748 0.00000 222 10.2250 0.00000 223 10.2845 0.00000 224 10.3643 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -23.8391 2.00000 2 -23.8383 2.00000 3 -23.8378 2.00000 4 -23.8370 2.00000 5 -20.9612 2.00000 6 -20.9609 2.00000 7 -20.8035 2.00000 8 -20.8029 2.00000 9 -20.6878 2.00000 10 -20.6839 2.00000 11 -20.6338 2.00000 12 -20.6264 2.00000 13 -20.5197 2.00000 14 -20.5133 2.00000 15 -20.5052 2.00000 16 -20.4756 2.00000 17 -20.4629 2.00000 18 -20.4448 2.00000 19 -20.4196 2.00000 20 -20.4066 2.00000 21 -20.3885 2.00000 22 -20.3774 2.00000 23 -20.3543 2.00000 24 -20.3410 2.00000 25 -20.2980 2.00000 26 -20.2962 2.00000 27 -20.2605 2.00000 28 -20.2590 2.00000 29 -19.7377 2.00000 30 -19.7351 2.00000 31 -19.7315 2.00000 32 -19.7292 2.00000 33 -19.6953 2.00000 34 -19.6927 2.00000 35 -19.6912 2.00000 36 -19.6889 2.00000 37 -19.4712 2.00000 38 -19.4710 2.00000 39 -19.4692 2.00000 40 -19.4691 2.00000 41 -10.0362 2.00000 42 -10.0280 2.00000 43 -9.9919 2.00000 44 -9.9827 2.00000 45 -8.5574 2.00000 46 -8.5233 2.00000 47 -8.5172 2.00000 48 -8.4544 2.00000 49 -8.4244 2.00000 50 -8.4048 2.00000 51 -8.3455 2.00000 52 -8.3355 2.00000 53 -8.3198 2.00000 54 -8.2401 2.00000 55 -8.2255 2.00000 56 -8.1730 2.00000 57 -8.1328 2.00000 58 -8.1079 2.00000 59 -8.1035 2.00000 60 -8.0677 2.00000 61 -8.0011 2.00000 62 -7.9828 2.00000 63 -7.9610 2.00000 64 -7.9197 2.00000 65 -7.7257 2.00000 66 -7.6979 2.00000 67 -7.6628 2.00000 68 -7.6299 2.00000 69 -7.2030 2.00000 70 -7.1570 2.00000 71 -7.1319 2.00000 72 -7.0330 2.00000 73 -6.9660 2.00000 74 -6.9356 2.00000 75 -6.9112 2.00000 76 -6.8813 2.00000 77 -6.7724 2.00000 78 -6.7429 2.00000 79 -6.7077 2.00000 80 -6.6984 2.00000 81 -6.6201 2.00000 82 -6.6160 2.00000 83 -6.4819 2.00000 84 -6.4743 2.00000 85 -5.9539 2.00000 86 -5.9234 2.00000 87 -5.8757 2.00000 88 -5.8353 2.00000 89 -5.6256 2.00000 90 -5.5851 2.00000 91 -5.5712 2.00000 92 -5.5490 2.00000 93 -5.5206 2.00000 94 -5.4762 2.00000 95 -5.2725 2.00000 96 -5.2385 2.00000 97 -5.1772 2.00000 98 -5.1140 2.00000 99 -5.1057 2.00000 100 -5.0650 2.00000 101 -5.0633 2.00000 102 -5.0416 2.00000 103 -4.8995 2.00000 104 -4.8977 2.00000 105 -3.9797 2.00000 106 -3.9387 2.00000 107 -3.9070 2.00000 108 -3.8591 2.00000 109 -3.8491 2.00000 110 -3.8227 2.00000 111 -3.7862 2.00000 112 -3.7530 2.00000 113 -3.6833 2.00000 114 -3.6507 2.00000 115 -3.5658 2.00000 116 -3.5592 2.00000 117 -3.5142 2.00000 118 -3.4855 2.00000 119 -3.4481 2.00000 120 -3.4461 2.00000 121 -3.4021 2.00000 122 -3.3970 2.00000 123 -3.3681 2.00000 124 -3.3390 2.00000 125 -3.3344 2.00000 126 -3.2945 2.00000 127 -3.1033 2.00000 128 -3.0677 2.00000 129 -3.0462 2.00000 130 -3.0204 2.00000 131 -2.8936 2.00000 132 -2.8903 2.00000 133 -2.7816 2.00000 134 -2.7750 2.00000 135 -2.6222 2.00000 136 -2.6077 2.00000 137 -2.5904 2.00000 138 -2.5267 2.00000 139 -2.5210 2.00000 140 -2.5123 2.00000 141 -2.4858 2.00000 142 -2.4636 2.00000 143 -2.4584 2.00000 144 -2.4541 2.00000 145 -2.2785 2.00000 146 -2.2760 2.00000 147 -1.9774 2.00000 148 -1.9772 2.00000 149 -1.8021 2.00000 150 -1.7879 2.00000 151 -1.7374 2.00000 152 -1.7315 2.00000 153 -1.6406 2.00000 154 -1.6300 2.00000 155 -1.6199 2.00000 156 -1.6069 2.00000 157 -1.5695 2.00000 158 -1.5435 2.00000 159 -1.5374 2.00000 160 -1.5190 2.00000 161 4.5908 0.00000 162 4.8905 0.00000 163 4.9263 0.00000 164 5.5268 0.00000 165 5.8473 0.00000 166 5.9304 0.00000 167 6.0720 0.00000 168 6.0777 0.00000 169 6.3888 0.00000 170 6.4762 0.00000 171 6.5301 0.00000 172 6.5938 0.00000 173 6.6356 0.00000 174 6.7158 0.00000 175 6.8420 0.00000 176 6.8796 0.00000 177 6.9755 0.00000 178 7.1402 0.00000 179 7.2365 0.00000 180 7.2370 0.00000 181 7.3275 0.00000 182 7.3765 0.00000 183 7.4110 0.00000 184 7.5142 0.00000 185 7.5753 0.00000 186 7.6217 0.00000 187 7.6504 0.00000 188 7.6751 0.00000 189 7.7562 0.00000 190 7.7850 0.00000 191 8.0967 0.00000 192 8.1278 0.00000 193 8.1919 0.00000 194 8.2702 0.00000 195 8.3032 0.00000 196 8.3730 0.00000 197 8.4828 0.00000 198 8.6355 0.00000 199 8.6456 0.00000 200 8.8821 0.00000 201 8.9363 0.00000 202 9.1039 0.00000 203 9.1404 0.00000 204 9.1941 0.00000 205 9.2050 0.00000 206 9.2747 0.00000 207 9.4711 0.00000 208 9.4990 0.00000 209 9.5167 0.00000 210 9.5699 0.00000 211 9.5984 0.00000 212 9.7125 0.00000 213 9.8260 0.00000 214 9.8315 0.00000 215 9.8760 0.00000 216 9.9035 0.00000 217 9.9439 0.00000 218 10.0755 0.00000 219 10.0911 0.00000 220 10.1652 0.00000 221 10.2267 0.00000 222 10.2343 0.00000 223 10.2822 0.00000 224 10.4096 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8425 2.00000 2 -23.8418 2.00000 3 -23.8407 2.00000 4 -23.8399 2.00000 5 -20.9911 2.00000 6 -20.9909 2.00000 7 -20.7859 2.00000 8 -20.7852 2.00000 9 -20.7124 2.00000 10 -20.7076 2.00000 11 -20.5868 2.00000 12 -20.5835 2.00000 13 -20.4936 2.00000 14 -20.4921 2.00000 15 -20.4800 2.00000 16 -20.4687 2.00000 17 -20.4442 2.00000 18 -20.4305 2.00000 19 -20.4110 2.00000 20 -20.3939 2.00000 21 -20.3779 2.00000 22 -20.3625 2.00000 23 -20.3396 2.00000 24 -20.3315 2.00000 25 -20.3103 2.00000 26 -20.3081 2.00000 27 -20.2524 2.00000 28 -20.2445 2.00000 29 -19.7617 2.00000 30 -19.7578 2.00000 31 -19.7560 2.00000 32 -19.7552 2.00000 33 -19.7174 2.00000 34 -19.7130 2.00000 35 -19.7016 2.00000 36 -19.6994 2.00000 37 -19.4905 2.00000 38 -19.4819 2.00000 39 -19.4798 2.00000 40 -19.4716 2.00000 41 -9.9592 2.00000 42 -9.9275 2.00000 43 -9.9085 2.00000 44 -9.8756 2.00000 45 -8.6041 2.00000 46 -8.5871 2.00000 47 -8.5368 2.00000 48 -8.5308 2.00000 49 -8.4353 2.00000 50 -8.4156 2.00000 51 -8.3792 2.00000 52 -8.3635 2.00000 53 -8.3383 2.00000 54 -8.3214 2.00000 55 -8.2491 2.00000 56 -8.2216 2.00000 57 -8.1373 2.00000 58 -8.1280 2.00000 59 -8.1066 2.00000 60 -8.0610 2.00000 61 -8.0250 2.00000 62 -7.9831 2.00000 63 -7.9075 2.00000 64 -7.8915 2.00000 65 -7.7884 2.00000 66 -7.7789 2.00000 67 -7.7080 2.00000 68 -7.7010 2.00000 69 -7.1703 2.00000 70 -7.1469 2.00000 71 -7.0809 2.00000 72 -7.0553 2.00000 73 -6.9853 2.00000 74 -6.9297 2.00000 75 -6.8957 2.00000 76 -6.8825 2.00000 77 -6.8376 2.00000 78 -6.7494 2.00000 79 -6.7115 2.00000 80 -6.6637 2.00000 81 -6.5891 2.00000 82 -6.5523 2.00000 83 -6.5313 2.00000 84 -6.5042 2.00000 85 -5.9615 2.00000 86 -5.9257 2.00000 87 -5.8180 2.00000 88 -5.8055 2.00000 89 -5.7289 2.00000 90 -5.6882 2.00000 91 -5.6067 2.00000 92 -5.5735 2.00000 93 -5.5037 2.00000 94 -5.4955 2.00000 95 -5.2449 2.00000 96 -5.2174 2.00000 97 -5.1769 2.00000 98 -5.1299 2.00000 99 -5.0774 2.00000 100 -5.0489 2.00000 101 -5.0237 2.00000 102 -4.9782 2.00000 103 -4.9375 2.00000 104 -4.9079 2.00000 105 -3.8852 2.00000 106 -3.8626 2.00000 107 -3.8332 2.00000 108 -3.8106 2.00000 109 -3.7790 2.00000 110 -3.7606 2.00000 111 -3.7311 2.00000 112 -3.7252 2.00000 113 -3.6376 2.00000 114 -3.5876 2.00000 115 -3.5457 2.00000 116 -3.5288 2.00000 117 -3.5029 2.00000 118 -3.4752 2.00000 119 -3.4684 2.00000 120 -3.4461 2.00000 121 -3.4017 2.00000 122 -3.3845 2.00000 123 -3.3660 2.00000 124 -3.3486 2.00000 125 -3.3315 2.00000 126 -3.3193 2.00000 127 -3.1385 2.00000 128 -3.1257 2.00000 129 -3.0950 2.00000 130 -3.0734 2.00000 131 -2.8430 2.00000 132 -2.8367 2.00000 133 -2.7591 2.00000 134 -2.7357 2.00000 135 -2.6878 2.00000 136 -2.6319 2.00000 137 -2.5748 2.00000 138 -2.5691 2.00000 139 -2.5605 2.00000 140 -2.5139 2.00000 141 -2.4674 2.00000 142 -2.4310 2.00000 143 -2.4301 2.00000 144 -2.4096 2.00000 145 -2.2447 2.00000 146 -2.2265 2.00000 147 -2.0266 2.00000 148 -1.9511 2.00000 149 -1.7349 2.00000 150 -1.7307 2.00000 151 -1.7265 2.00000 152 -1.7210 2.00000 153 -1.6470 2.00000 154 -1.6291 2.00000 155 -1.6266 2.00000 156 -1.6144 2.00000 157 -1.5937 2.00000 158 -1.5754 2.00000 159 -1.5382 2.00000 160 -1.5243 2.00000 161 3.9210 0.00000 162 4.1957 0.00000 163 4.3913 0.00000 164 4.9626 0.00000 165 5.4986 0.00000 166 5.9500 0.00000 167 6.2312 0.00000 168 6.4252 0.00000 169 6.5286 0.00000 170 6.5930 0.00000 171 6.6883 0.00000 172 6.7621 0.00000 173 6.8667 0.00000 174 6.9302 0.00000 175 7.0496 0.00000 176 7.1139 0.00000 177 7.1648 0.00000 178 7.1769 0.00000 179 7.2828 0.00000 180 7.3377 0.00000 181 7.5468 0.00000 182 7.5627 0.00000 183 7.6128 0.00000 184 7.6292 0.00000 185 7.7021 0.00000 186 7.7228 0.00000 187 7.8192 0.00000 188 7.8473 0.00000 189 7.9002 0.00000 190 8.0221 0.00000 191 8.0981 0.00000 192 8.1344 0.00000 193 8.2644 0.00000 194 8.2963 0.00000 195 8.3915 0.00000 196 8.4465 0.00000 197 8.5032 0.00000 198 8.5175 0.00000 199 8.6367 0.00000 200 8.7427 0.00000 201 8.8540 0.00000 202 8.8926 0.00000 203 8.9349 0.00000 204 9.0124 0.00000 205 9.0731 0.00000 206 9.2185 0.00000 207 9.2570 0.00000 208 9.3263 0.00000 209 9.3560 0.00000 210 9.4944 0.00000 211 9.4988 0.00000 212 9.6244 0.00000 213 9.7309 0.00000 214 9.7382 0.00000 215 9.8242 0.00000 216 9.8321 0.00000 217 9.9467 0.00000 218 9.9885 0.00000 219 10.0583 0.00000 220 10.1101 0.00000 221 10.1183 0.00000 222 10.1693 0.00000 223 10.2656 0.00000 224 10.2884 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8380 2.00000 2 -23.8377 2.00000 3 -23.8367 2.00000 4 -23.8361 2.00000 5 -20.9452 2.00000 6 -20.9449 2.00000 7 -20.8220 2.00000 8 -20.8216 2.00000 9 -20.6864 2.00000 10 -20.6824 2.00000 11 -20.6404 2.00000 12 -20.6358 2.00000 13 -20.5128 2.00000 14 -20.5080 2.00000 15 -20.4727 2.00000 16 -20.4623 2.00000 17 -20.4492 2.00000 18 -20.4311 2.00000 19 -20.4198 2.00000 20 -20.4037 2.00000 21 -20.3881 2.00000 22 -20.3793 2.00000 23 -20.3526 2.00000 24 -20.3365 2.00000 25 -20.3203 2.00000 26 -20.3136 2.00000 27 -20.2750 2.00000 28 -20.2700 2.00000 29 -19.7579 2.00000 30 -19.7543 2.00000 31 -19.7524 2.00000 32 -19.7504 2.00000 33 -19.6986 2.00000 34 -19.6933 2.00000 35 -19.6821 2.00000 36 -19.6795 2.00000 37 -19.4691 2.00000 38 -19.4606 2.00000 39 -19.4598 2.00000 40 -19.4514 2.00000 41 -10.0367 2.00000 42 -9.9992 2.00000 43 -9.9624 2.00000 44 -9.9237 2.00000 45 -8.5582 2.00000 46 -8.5329 2.00000 47 -8.4894 2.00000 48 -8.4618 2.00000 49 -8.4433 2.00000 50 -8.3983 2.00000 51 -8.3667 2.00000 52 -8.3532 2.00000 53 -8.3283 2.00000 54 -8.3247 2.00000 55 -8.2337 2.00000 56 -8.2100 2.00000 57 -8.1598 2.00000 58 -8.0941 2.00000 59 -8.0095 2.00000 60 -7.9991 2.00000 61 -7.9612 2.00000 62 -7.9138 2.00000 63 -7.8912 2.00000 64 -7.8324 2.00000 65 -7.7595 2.00000 66 -7.7085 2.00000 67 -7.6853 2.00000 68 -7.6622 2.00000 69 -7.2036 2.00000 70 -7.1852 2.00000 71 -7.0794 2.00000 72 -7.0249 2.00000 73 -6.9990 2.00000 74 -6.9613 2.00000 75 -6.9323 2.00000 76 -6.8647 2.00000 77 -6.8284 2.00000 78 -6.7790 2.00000 79 -6.7147 2.00000 80 -6.6636 2.00000 81 -6.5883 2.00000 82 -6.5593 2.00000 83 -6.5539 2.00000 84 -6.4505 2.00000 85 -5.9161 2.00000 86 -5.8989 2.00000 87 -5.8929 2.00000 88 -5.8271 2.00000 89 -5.6946 2.00000 90 -5.6850 2.00000 91 -5.6536 2.00000 92 -5.6251 2.00000 93 -5.5212 2.00000 94 -5.5012 2.00000 95 -5.3326 2.00000 96 -5.3141 2.00000 97 -5.2488 2.00000 98 -5.2029 2.00000 99 -5.1491 2.00000 100 -5.1337 2.00000 101 -4.9633 2.00000 102 -4.9459 2.00000 103 -4.9303 2.00000 104 -4.8858 2.00000 105 -3.9018 2.00000 106 -3.8748 2.00000 107 -3.8544 2.00000 108 -3.8451 2.00000 109 -3.8048 2.00000 110 -3.7879 2.00000 111 -3.7664 2.00000 112 -3.7391 2.00000 113 -3.6575 2.00000 114 -3.5826 2.00000 115 -3.5643 2.00000 116 -3.5577 2.00000 117 -3.5325 2.00000 118 -3.5037 2.00000 119 -3.4628 2.00000 120 -3.4440 2.00000 121 -3.4111 2.00000 122 -3.3967 2.00000 123 -3.3658 2.00000 124 -3.3625 2.00000 125 -3.2971 2.00000 126 -3.2827 2.00000 127 -3.0904 2.00000 128 -3.0777 2.00000 129 -3.0081 2.00000 130 -2.9882 2.00000 131 -2.8996 2.00000 132 -2.8898 2.00000 133 -2.8242 2.00000 134 -2.7335 2.00000 135 -2.6569 2.00000 136 -2.6394 2.00000 137 -2.6133 2.00000 138 -2.5913 2.00000 139 -2.5675 2.00000 140 -2.5296 2.00000 141 -2.5208 2.00000 142 -2.4707 2.00000 143 -2.4524 2.00000 144 -2.4301 2.00000 145 -2.2863 2.00000 146 -2.2482 2.00000 147 -2.0258 2.00000 148 -1.9525 2.00000 149 -1.7381 2.00000 150 -1.7351 2.00000 151 -1.7183 2.00000 152 -1.7152 2.00000 153 -1.6345 2.00000 154 -1.6230 2.00000 155 -1.6069 2.00000 156 -1.6044 2.00000 157 -1.5921 2.00000 158 -1.5704 2.00000 159 -1.5491 2.00000 160 -1.5339 2.00000 161 4.6425 0.00000 162 4.7772 0.00000 163 5.0553 0.00000 164 5.3566 0.00000 165 5.8262 0.00000 166 5.9707 0.00000 167 6.0241 0.00000 168 6.2024 0.00000 169 6.3446 0.00000 170 6.3775 0.00000 171 6.4947 0.00000 172 6.6999 0.00000 173 6.7412 0.00000 174 6.8140 0.00000 175 6.8902 0.00000 176 6.9803 0.00000 177 7.0780 0.00000 178 7.1501 0.00000 179 7.2043 0.00000 180 7.2717 0.00000 181 7.3276 0.00000 182 7.3352 0.00000 183 7.3663 0.00000 184 7.4414 0.00000 185 7.5411 0.00000 186 7.5735 0.00000 187 7.5982 0.00000 188 7.7866 0.00000 189 7.8085 0.00000 190 7.8916 0.00000 191 7.9860 0.00000 192 8.0138 0.00000 193 8.1007 0.00000 194 8.1933 0.00000 195 8.2444 0.00000 196 8.3281 0.00000 197 8.4109 0.00000 198 8.4668 0.00000 199 8.5667 0.00000 200 8.6404 0.00000 201 8.8106 0.00000 202 8.9350 0.00000 203 8.9643 0.00000 204 9.0342 0.00000 205 9.1414 0.00000 206 9.2345 0.00000 207 9.3459 0.00000 208 9.3843 0.00000 209 9.4867 0.00000 210 9.5300 0.00000 211 9.5679 0.00000 212 9.6557 0.00000 213 9.7580 0.00000 214 9.8048 0.00000 215 9.9354 0.00000 216 9.9670 0.00000 217 10.0175 0.00000 218 10.0425 0.00000 219 10.0654 0.00000 220 10.1153 0.00000 221 10.2459 0.00000 222 10.2798 0.00000 223 10.3172 0.00000 224 10.4334 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -23.8356 2.00000 2 -23.8350 2.00000 3 -23.8346 2.00000 4 -23.8340 2.00000 5 -20.8984 2.00000 6 -20.8983 2.00000 7 -20.8570 2.00000 8 -20.8566 2.00000 9 -20.6876 2.00000 10 -20.6751 2.00000 11 -20.6656 2.00000 12 -20.6521 2.00000 13 -20.5193 2.00000 14 -20.5178 2.00000 15 -20.4727 2.00000 16 -20.4659 2.00000 17 -20.4442 2.00000 18 -20.4246 2.00000 19 -20.4123 2.00000 20 -20.4002 2.00000 21 -20.3889 2.00000 22 -20.3848 2.00000 23 -20.3477 2.00000 24 -20.3455 2.00000 25 -20.3416 2.00000 26 -20.3392 2.00000 27 -20.2836 2.00000 28 -20.2819 2.00000 29 -19.7558 2.00000 30 -19.7542 2.00000 31 -19.7540 2.00000 32 -19.7535 2.00000 33 -19.6894 2.00000 34 -19.6877 2.00000 35 -19.6784 2.00000 36 -19.6758 2.00000 37 -19.4511 2.00000 38 -19.4508 2.00000 39 -19.4421 2.00000 40 -19.4419 2.00000 41 -10.0654 2.00000 42 -10.0315 2.00000 43 -9.9721 2.00000 44 -9.9330 2.00000 45 -8.5449 2.00000 46 -8.5133 2.00000 47 -8.4631 2.00000 48 -8.4361 2.00000 49 -8.4078 2.00000 50 -8.3582 2.00000 51 -8.3517 2.00000 52 -8.3374 2.00000 53 -8.3122 2.00000 54 -8.2971 2.00000 55 -8.2886 2.00000 56 -8.2316 2.00000 57 -8.1972 2.00000 58 -8.0834 2.00000 59 -8.0209 2.00000 60 -7.9671 2.00000 61 -7.9384 2.00000 62 -7.8416 2.00000 63 -7.8219 2.00000 64 -7.8157 2.00000 65 -7.7237 2.00000 66 -7.6400 2.00000 67 -7.6233 2.00000 68 -7.5892 2.00000 69 -7.2812 2.00000 70 -7.2595 2.00000 71 -7.0664 2.00000 72 -7.0568 2.00000 73 -7.0551 2.00000 74 -7.0156 2.00000 75 -6.9662 2.00000 76 -6.8949 2.00000 77 -6.8639 2.00000 78 -6.8031 2.00000 79 -6.7412 2.00000 80 -6.7129 2.00000 81 -6.4754 2.00000 82 -6.4750 2.00000 83 -6.4069 2.00000 84 -6.3953 2.00000 85 -5.9355 2.00000 86 -5.9304 2.00000 87 -5.8237 2.00000 88 -5.8136 2.00000 89 -5.7816 2.00000 90 -5.7788 2.00000 91 -5.6934 2.00000 92 -5.6625 2.00000 93 -5.5429 2.00000 94 -5.5051 2.00000 95 -5.3798 2.00000 96 -5.3514 2.00000 97 -5.3323 2.00000 98 -5.2862 2.00000 99 -5.1979 2.00000 100 -5.1781 2.00000 101 -4.9765 2.00000 102 -4.9283 2.00000 103 -4.8696 2.00000 104 -4.8673 2.00000 105 -3.9366 2.00000 106 -3.8733 2.00000 107 -3.8674 2.00000 108 -3.8259 2.00000 109 -3.7946 2.00000 110 -3.7890 2.00000 111 -3.7605 2.00000 112 -3.7551 2.00000 113 -3.6142 2.00000 114 -3.6032 2.00000 115 -3.6000 2.00000 116 -3.5602 2.00000 117 -3.5256 2.00000 118 -3.5224 2.00000 119 -3.4478 2.00000 120 -3.4231 2.00000 121 -3.3915 2.00000 122 -3.3904 2.00000 123 -3.3862 2.00000 124 -3.3763 2.00000 125 -3.2744 2.00000 126 -3.2727 2.00000 127 -3.0433 2.00000 128 -3.0395 2.00000 129 -2.9717 2.00000 130 -2.9639 2.00000 131 -2.9503 2.00000 132 -2.9021 2.00000 133 -2.7964 2.00000 134 -2.7773 2.00000 135 -2.6620 2.00000 136 -2.6527 2.00000 137 -2.6283 2.00000 138 -2.6054 2.00000 139 -2.5935 2.00000 140 -2.5904 2.00000 141 -2.4872 2.00000 142 -2.4848 2.00000 143 -2.4800 2.00000 144 -2.4659 2.00000 145 -2.2852 2.00000 146 -2.2713 2.00000 147 -1.9961 2.00000 148 -1.9894 2.00000 149 -1.7519 2.00000 150 -1.7235 2.00000 151 -1.7079 2.00000 152 -1.6851 2.00000 153 -1.6169 2.00000 154 -1.6081 2.00000 155 -1.6057 2.00000 156 -1.6038 2.00000 157 -1.5938 2.00000 158 -1.5719 2.00000 159 -1.5662 2.00000 160 -1.5384 2.00000 161 5.3336 0.00000 162 5.4103 0.00000 163 5.4599 0.00000 164 5.6898 0.00000 165 5.7617 0.00000 166 5.8481 0.00000 167 5.8540 0.00000 168 6.0852 0.00000 169 6.1818 0.00000 170 6.3577 0.00000 171 6.4276 0.00000 172 6.5539 0.00000 173 6.6564 0.00000 174 6.7599 0.00000 175 6.8080 0.00000 176 6.8476 0.00000 177 6.9969 0.00000 178 7.0670 0.00000 179 7.0859 0.00000 180 7.1942 0.00000 181 7.2058 0.00000 182 7.2433 0.00000 183 7.2727 0.00000 184 7.3571 0.00000 185 7.3970 0.00000 186 7.4839 0.00000 187 7.4848 0.00000 188 7.5035 0.00000 189 7.7142 0.00000 190 7.7833 0.00000 191 7.8852 0.00000 192 7.9590 0.00000 193 8.0518 0.00000 194 8.1522 0.00000 195 8.2251 0.00000 196 8.2345 0.00000 197 8.2406 0.00000 198 8.3407 0.00000 199 8.5087 0.00000 200 8.6184 0.00000 201 8.6888 0.00000 202 8.8840 0.00000 203 8.9839 0.00000 204 9.0450 0.00000 205 9.1146 0.00000 206 9.1789 0.00000 207 9.4321 0.00000 208 9.4981 0.00000 209 9.5249 0.00000 210 9.5440 0.00000 211 9.5915 0.00000 212 9.7716 0.00000 213 9.9212 0.00000 214 10.0344 0.00000 215 10.0380 0.00000 216 10.0514 0.00000 217 10.1606 0.00000 218 10.1632 0.00000 219 10.2660 0.00000 220 10.2910 0.00000 221 10.3445 0.00000 222 10.3716 0.00000 223 10.4940 0.00000 224 10.5358 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -23.8382 2.00000 2 -23.8377 2.00000 3 -23.8370 2.00000 4 -23.8360 2.00000 5 -20.9471 2.00000 6 -20.9465 2.00000 7 -20.8226 2.00000 8 -20.8224 2.00000 9 -20.6872 2.00000 10 -20.6780 2.00000 11 -20.6361 2.00000 12 -20.6242 2.00000 13 -20.5268 2.00000 14 -20.5180 2.00000 15 -20.4884 2.00000 16 -20.4730 2.00000 17 -20.4604 2.00000 18 -20.4406 2.00000 19 -20.4172 2.00000 20 -20.4003 2.00000 21 -20.3952 2.00000 22 -20.3760 2.00000 23 -20.3541 2.00000 24 -20.3384 2.00000 25 -20.3038 2.00000 26 -20.3000 2.00000 27 -20.2783 2.00000 28 -20.2670 2.00000 29 -19.7461 2.00000 30 -19.7446 2.00000 31 -19.7396 2.00000 32 -19.7381 2.00000 33 -19.7017 2.00000 34 -19.6944 2.00000 35 -19.6760 2.00000 36 -19.6747 2.00000 37 -19.4753 2.00000 38 -19.4689 2.00000 39 -19.4586 2.00000 40 -19.4535 2.00000 41 -10.0616 2.00000 42 -10.0112 2.00000 43 -10.0019 2.00000 44 -9.9513 2.00000 45 -8.5529 2.00000 46 -8.5108 2.00000 47 -8.4919 2.00000 48 -8.4698 2.00000 49 -8.4348 2.00000 50 -8.3883 2.00000 51 -8.3572 2.00000 52 -8.3447 2.00000 53 -8.3240 2.00000 54 -8.2936 2.00000 55 -8.2303 2.00000 56 -8.2079 2.00000 57 -8.1482 2.00000 58 -8.0754 2.00000 59 -8.0556 2.00000 60 -8.0033 2.00000 61 -7.9676 2.00000 62 -7.9422 2.00000 63 -7.9285 2.00000 64 -7.8579 2.00000 65 -7.7895 2.00000 66 -7.7243 2.00000 67 -7.6851 2.00000 68 -7.6606 2.00000 69 -7.1610 2.00000 70 -7.1425 2.00000 71 -7.0644 2.00000 72 -7.0002 2.00000 73 -6.9627 2.00000 74 -6.9368 2.00000 75 -6.9287 2.00000 76 -6.8600 2.00000 77 -6.8310 2.00000 78 -6.7905 2.00000 79 -6.7661 2.00000 80 -6.6812 2.00000 81 -6.5977 2.00000 82 -6.5699 2.00000 83 -6.5569 2.00000 84 -6.4313 2.00000 85 -5.9374 2.00000 86 -5.9343 2.00000 87 -5.9074 2.00000 88 -5.7879 2.00000 89 -5.6654 2.00000 90 -5.6310 2.00000 91 -5.6070 2.00000 92 -5.5841 2.00000 93 -5.5227 2.00000 94 -5.4592 2.00000 95 -5.2820 2.00000 96 -5.2607 2.00000 97 -5.2003 2.00000 98 -5.1935 2.00000 99 -5.1540 2.00000 100 -5.1320 2.00000 101 -4.9977 2.00000 102 -4.9880 2.00000 103 -4.9468 2.00000 104 -4.8551 2.00000 105 -3.9420 2.00000 106 -3.9137 2.00000 107 -3.8972 2.00000 108 -3.8615 2.00000 109 -3.8408 2.00000 110 -3.8249 2.00000 111 -3.7832 2.00000 112 -3.7319 2.00000 113 -3.7050 2.00000 114 -3.5955 2.00000 115 -3.5737 2.00000 116 -3.5662 2.00000 117 -3.5238 2.00000 118 -3.5072 2.00000 119 -3.4673 2.00000 120 -3.4354 2.00000 121 -3.4001 2.00000 122 -3.3876 2.00000 123 -3.3744 2.00000 124 -3.3656 2.00000 125 -3.3070 2.00000 126 -3.2941 2.00000 127 -3.0687 2.00000 128 -3.0467 2.00000 129 -3.0219 2.00000 130 -3.0023 2.00000 131 -2.9036 2.00000 132 -2.8929 2.00000 133 -2.8346 2.00000 134 -2.6651 2.00000 135 -2.6485 2.00000 136 -2.6321 2.00000 137 -2.6158 2.00000 138 -2.5929 2.00000 139 -2.5617 2.00000 140 -2.5485 2.00000 141 -2.5154 2.00000 142 -2.4590 2.00000 143 -2.4504 2.00000 144 -2.4279 2.00000 145 -2.2811 2.00000 146 -2.2392 2.00000 147 -2.0541 2.00000 148 -1.9298 2.00000 149 -1.7741 2.00000 150 -1.7675 2.00000 151 -1.7337 2.00000 152 -1.7268 2.00000 153 -1.6419 2.00000 154 -1.6263 2.00000 155 -1.6095 2.00000 156 -1.5909 2.00000 157 -1.5796 2.00000 158 -1.5532 2.00000 159 -1.5439 2.00000 160 -1.5282 2.00000 161 4.8761 0.00000 162 5.0063 0.00000 163 5.2325 0.00000 164 5.5194 0.00000 165 5.5292 0.00000 166 5.7159 0.00000 167 5.8303 0.00000 168 6.0333 0.00000 169 6.2341 0.00000 170 6.3338 0.00000 171 6.3575 0.00000 172 6.7358 0.00000 173 6.7908 0.00000 174 6.8453 0.00000 175 6.9547 0.00000 176 6.9958 0.00000 177 7.0894 0.00000 178 7.1581 0.00000 179 7.2299 0.00000 180 7.2871 0.00000 181 7.3257 0.00000 182 7.3594 0.00000 183 7.3815 0.00000 184 7.4654 0.00000 185 7.5887 0.00000 186 7.6176 0.00000 187 7.6726 0.00000 188 7.7649 0.00000 189 7.8331 0.00000 190 7.9004 0.00000 191 7.9423 0.00000 192 8.0816 0.00000 193 8.1624 0.00000 194 8.2404 0.00000 195 8.2813 0.00000 196 8.4503 0.00000 197 8.4738 0.00000 198 8.5826 0.00000 199 8.6823 0.00000 200 8.7860 0.00000 201 8.8264 0.00000 202 8.9484 0.00000 203 8.9674 0.00000 204 9.0127 0.00000 205 9.1488 0.00000 206 9.2718 0.00000 207 9.2847 0.00000 208 9.3875 0.00000 209 9.4292 0.00000 210 9.5080 0.00000 211 9.5676 0.00000 212 9.6356 0.00000 213 9.7176 0.00000 214 9.7787 0.00000 215 9.8753 0.00000 216 9.9633 0.00000 217 9.9697 0.00000 218 10.0158 0.00000 219 10.0467 0.00000 220 10.1407 0.00000 221 10.2139 0.00000 222 10.2427 0.00000 223 10.3504 0.00000 224 10.4010 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.999 9.598 -0.000 0.000 0.000 -0.000 0.000 0.000 9.598 30.535 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 7.106 0.001 -0.000 10.479 0.001 -0.000 0.000 0.000 0.001 7.106 0.001 0.001 10.479 0.001 0.000 0.000 -0.000 0.001 7.107 -0.000 0.001 10.480 -0.000 -0.000 10.479 0.001 -0.000 14.597 0.002 -0.001 0.000 0.000 0.001 10.479 0.001 0.002 14.598 0.002 0.000 0.000 -0.000 0.001 10.480 -0.001 0.002 14.599 -0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.001 0.002 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 1.040 -0.059 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.003 -0.003 0.004 0.003 -0.059 0.004 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.132 0.001 0.003 -0.015 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.131 0.000 -0.000 -0.015 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.135 -0.001 0.000 -0.016 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.015 -0.000 -0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.015 0.000 0.000 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 -0.016 0.000 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.023 0.014 0.003 0.008 -0.015 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.058 -0.015 0.006 0.001 -0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.015 0.025 0.006 -0.017 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.008 0.006 0.006 0.019 -0.020 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.015 0.001 -0.017 -0.020 0.041 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2751328 Edisp (eV): -5.58785 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 445.94663 445.94663 445.94663 Ewald -3662.35620 -2980.49997 -3668.15165 0.00000 0.00000 976.51809 Hartree 2589.78916 2877.27860 2689.57861 -0.00005 0.00000 410.25007 E(xc) -1474.42373 -1471.38771 -1474.49564 0.00030 0.00001 3.18828 Local -3417.15788 -4281.11259 -3552.39275 0.00312 -0.00004 -1231.76540 n-local -845.54249 -847.81200 -850.32486 0.00015 0.00009 3.96773 augment 214.34515 207.58056 216.71197 -0.00116 -0.00006 -10.13290 Kinetic 6167.14990 6060.00404 6196.01889 0.00020 0.00020 -149.27340 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.73885 -7.64384 -7.81394 0.00000 0.00000 0.07872 ------------------------------------------------------------------------------------- Total 10.01169 2.35371 -4.92276 0.00000 0.00000 2.83119 in kB 18.11576 4.25895 -8.90753 0.00000 0.00000 5.12293 external pressure = 4.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 885.44 direct lattice vectors reciprocal lattice vectors 10.069408250 0.000000000 0.020235067 0.099280282 -0.137674945 0.015137427 5.034704125 3.631742862 0.010117534 0.000000000 0.275349891 0.000000000 -3.690612678 0.000000000 24.205241566 -0.000082996 0.000000000 0.041300711 length of vectors 10.069428582 6.207890480 24.484981953 0.170411580 0.275349891 0.041300795 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.458E-13 -.422E-15 -.375E-13 0.126E-13 0.245E-13 -.149E-12 0.732E-27 0.000E+00 0.000E+00 -.711E-13 -.101E-12 -.567E-12 -.120E-12 0.886E-14 0.562E-13 0.120E-13 0.255E-13 0.533E-14 0.555E-27 0.000E+00 0.404E-27 0.364E-13 -.678E-13 -.387E-12 0.258E-05 0.466E+00 0.656E-05 0.130E-11 -.374E+00 0.261E-11 -.123E-17 -.170E-01 0.191E-20 -.598E-08 0.645E-02 -.217E-05 -.258E-05 -.466E+00 -.656E-05 -.946E-12 0.374E+00 0.180E-11 0.732E-18 0.170E-01 -.847E-21 0.598E-08 -.645E-02 0.217E-05 -.122E+02 -.221E+01 -.236E+02 0.131E+02 0.216E+01 0.234E+02 -.369E+00 0.296E+00 -.244E+00 0.701E-02 0.549E-03 0.259E-01 0.122E+02 -.221E+01 0.236E+02 -.131E+02 0.216E+01 -.234E+02 0.369E+00 0.296E+00 0.244E+00 -.702E-02 0.549E-03 -.259E-01 0.122E+02 0.221E+01 0.236E+02 -.131E+02 -.216E+01 -.234E+02 0.369E+00 -.296E+00 0.244E+00 -.701E-02 -.549E-03 -.259E-01 -.122E+02 0.221E+01 -.236E+02 0.131E+02 -.216E+01 0.234E+02 -.369E+00 -.296E+00 -.244E+00 0.702E-02 -.549E-03 0.259E-01 0.141E+03 -.162E+03 -.596E+02 -.168E+03 0.191E+03 0.683E+02 0.276E+02 -.293E+02 -.860E+01 -.117E-01 0.901E-02 0.279E-01 -.141E+03 -.162E+03 0.596E+02 0.168E+03 0.191E+03 -.683E+02 -.276E+02 -.293E+02 0.860E+01 0.117E-01 0.901E-02 -.279E-01 -.141E+03 0.162E+03 0.596E+02 0.168E+03 -.191E+03 -.683E+02 -.276E+02 0.293E+02 0.860E+01 0.117E-01 -.901E-02 -.279E-01 0.141E+03 0.162E+03 -.596E+02 -.168E+03 -.191E+03 0.683E+02 0.276E+02 0.293E+02 -.860E+01 -.117E-01 -.901E-02 0.279E-01 -.168E+03 0.309E+01 -.164E+03 0.198E+03 -.354E+01 0.194E+03 -.301E+02 0.364E+00 -.297E+02 0.217E-01 -.329E-02 0.424E-01 0.168E+03 0.309E+01 0.164E+03 -.198E+03 -.354E+01 -.194E+03 0.301E+02 0.364E+00 0.297E+02 -.217E-01 -.329E-02 -.424E-01 0.168E+03 -.309E+01 0.164E+03 -.198E+03 0.354E+01 -.194E+03 0.301E+02 -.364E+00 0.297E+02 -.217E-01 0.329E-02 -.424E-01 -.168E+03 -.309E+01 -.164E+03 0.198E+03 0.354E+01 0.194E+03 -.301E+02 -.364E+00 -.297E+02 0.217E-01 0.329E-02 0.424E-01 -.112E+03 -.586E+02 0.200E+03 0.129E+03 0.672E+02 -.237E+03 -.163E+02 -.872E+01 0.376E+02 -.714E-02 -.458E-02 0.153E-01 0.112E+03 -.586E+02 -.200E+03 -.129E+03 0.672E+02 0.237E+03 0.163E+02 -.872E+01 -.376E+02 0.714E-02 -.458E-02 -.153E-01 0.112E+03 0.586E+02 -.200E+03 -.129E+03 -.672E+02 0.237E+03 0.163E+02 0.872E+01 -.376E+02 0.714E-02 0.458E-02 -.153E-01 -.112E+03 0.586E+02 0.200E+03 0.129E+03 -.672E+02 -.237E+03 -.163E+02 0.872E+01 0.376E+02 -.714E-02 0.458E-02 0.153E-01 0.104E+03 0.214E+03 -.126E+02 -.124E+03 -.251E+03 0.110E+02 0.195E+02 0.373E+02 0.153E+01 -.376E-02 -.249E-01 0.269E-01 -.104E+03 0.214E+03 0.126E+02 0.124E+03 -.251E+03 -.110E+02 -.195E+02 0.373E+02 -.153E+01 0.375E-02 -.249E-01 -.269E-01 -.104E+03 -.214E+03 0.126E+02 0.124E+03 0.251E+03 -.110E+02 -.195E+02 -.373E+02 -.153E+01 0.376E-02 0.249E-01 -.269E-01 0.104E+03 -.214E+03 -.126E+02 -.124E+03 0.251E+03 0.110E+02 0.195E+02 -.373E+02 0.153E+01 -.375E-02 0.249E-01 0.269E-01 -.337E+02 -.389E+02 0.296E+02 0.379E+02 0.226E+02 -.633E+02 -.329E+01 0.167E+02 0.350E+02 0.495E-01 -.751E-01 0.258E-01 0.337E+02 -.389E+02 -.296E+02 -.379E+02 0.226E+02 0.633E+02 0.329E+01 0.167E+02 -.350E+02 -.495E-01 -.751E-01 -.258E-01 0.337E+02 0.389E+02 -.296E+02 -.379E+02 -.226E+02 0.633E+02 0.329E+01 -.167E+02 -.350E+02 -.495E-01 0.751E-01 -.258E-01 -.337E+02 0.389E+02 0.296E+02 0.379E+02 -.226E+02 -.633E+02 -.329E+01 -.167E+02 0.350E+02 0.495E-01 0.751E-01 0.258E-01 0.378E+02 -.149E+02 -.194E+02 -.517E+02 0.481E+02 0.724E+01 0.147E+02 -.338E+02 0.132E+02 0.507E-01 0.732E-01 0.100E-01 -.378E+02 -.149E+02 0.194E+02 0.517E+02 0.481E+02 -.724E+01 -.147E+02 -.338E+02 -.132E+02 -.507E-01 0.732E-01 -.100E-01 -.378E+02 0.149E+02 0.194E+02 0.517E+02 -.481E+02 -.724E+01 -.147E+02 0.338E+02 -.132E+02 -.507E-01 -.732E-01 -.100E-01 0.378E+02 0.149E+02 -.194E+02 -.517E+02 -.481E+02 0.724E+01 0.147E+02 0.338E+02 0.132E+02 0.507E-01 -.732E-01 0.100E-01 0.193E+02 0.381E+02 -.373E+02 0.114E+02 -.569E+02 0.379E+02 -.317E+02 0.197E+02 0.299E+00 0.186E-01 0.315E-01 0.517E-01 -.193E+02 0.381E+02 0.373E+02 -.114E+02 -.569E+02 -.379E+02 0.317E+02 0.197E+02 -.299E+00 -.186E-01 0.315E-01 -.517E-01 -.193E+02 -.381E+02 0.373E+02 -.114E+02 0.569E+02 -.379E+02 0.317E+02 -.197E+02 -.299E+00 -.186E-01 -.315E-01 -.517E-01 0.193E+02 -.381E+02 -.373E+02 0.114E+02 0.569E+02 0.379E+02 -.317E+02 -.197E+02 0.299E+00 0.186E-01 -.315E-01 0.517E-01 0.182E+02 -.167E+02 0.391E+02 -.121E+02 0.676E+01 -.733E+02 -.715E+01 0.110E+02 0.356E+02 0.127E-01 0.165E-02 0.348E-01 -.182E+02 -.167E+02 -.391E+02 0.121E+02 0.676E+01 0.733E+02 0.715E+01 0.110E+02 -.356E+02 -.127E-01 0.165E-02 -.349E-01 -.182E+02 0.167E+02 -.391E+02 0.121E+02 -.676E+01 0.733E+02 0.715E+01 -.110E+02 -.356E+02 -.127E-01 -.165E-02 -.348E-01 0.182E+02 0.167E+02 0.391E+02 -.121E+02 -.676E+01 -.733E+02 -.715E+01 -.110E+02 0.356E+02 0.127E-01 -.165E-02 0.349E-01 0.113E+02 -.114E+02 -.127E+02 0.762E+01 0.439E+02 0.133E+02 -.190E+02 -.333E+02 0.834E-02 0.145E+00 0.526E-01 -.158E-02 -.113E+02 -.114E+02 0.127E+02 -.762E+01 0.439E+02 -.133E+02 0.190E+02 -.333E+02 -.834E-02 -.145E+00 0.526E-01 0.157E-02 -.113E+02 0.114E+02 0.127E+02 -.762E+01 -.439E+02 -.133E+02 0.190E+02 0.333E+02 -.834E-02 -.145E+00 -.526E-01 0.158E-02 0.113E+02 0.114E+02 -.127E+02 0.762E+01 -.439E+02 0.133E+02 -.190E+02 0.333E+02 0.834E-02 0.145E+00 -.526E-01 -.157E-02 0.228E+02 -.795E+01 0.502E+01 -.155E+02 0.113E+02 0.279E+02 -.800E+01 -.272E+01 -.343E+02 0.106E-01 0.585E-01 0.181E-01 -.228E+02 -.795E+01 -.502E+01 0.155E+02 0.113E+02 -.279E+02 0.800E+01 -.272E+01 0.343E+02 -.106E-01 0.585E-01 -.181E-01 -.228E+02 0.795E+01 -.502E+01 0.155E+02 -.113E+02 -.279E+02 0.800E+01 0.272E+01 0.343E+02 -.106E-01 -.585E-01 -.181E-01 0.228E+02 0.795E+01 0.502E+01 -.155E+02 -.113E+02 0.279E+02 -.800E+01 0.272E+01 -.343E+02 0.106E-01 -.585E-01 0.181E-01 -.326E+02 -.495E+01 -.516E+02 0.370E+02 0.323E+01 0.574E+02 -.415E+01 0.117E+01 -.628E+01 0.584E-03 0.346E-03 0.237E-02 0.326E+02 -.495E+01 0.516E+02 -.370E+02 0.323E+01 -.574E+02 0.415E+01 0.117E+01 0.628E+01 -.584E-03 0.346E-03 -.237E-02 0.326E+02 0.495E+01 0.516E+02 -.370E+02 -.323E+01 -.574E+02 0.415E+01 -.117E+01 0.628E+01 -.584E-03 -.346E-03 -.237E-02 -.326E+02 0.495E+01 -.516E+02 0.370E+02 -.323E+01 0.574E+02 -.415E+01 -.117E+01 -.628E+01 0.584E-03 -.346E-03 0.237E-02 0.198E+02 -.585E+02 -.161E+02 -.251E+02 0.661E+02 0.181E+02 0.432E+01 -.685E+01 -.238E+01 -.603E-05 0.432E-02 0.501E-02 -.198E+02 -.585E+02 0.161E+02 0.251E+02 0.661E+02 -.181E+02 -.432E+01 -.685E+01 0.238E+01 0.683E-05 0.432E-02 -.502E-02 -.198E+02 0.585E+02 0.161E+02 0.251E+02 -.661E+02 -.181E+02 -.432E+01 0.685E+01 0.238E+01 0.603E-05 -.432E-02 -.501E-02 0.198E+02 0.585E+02 -.161E+02 -.251E+02 -.661E+02 0.181E+02 0.432E+01 0.685E+01 -.238E+01 -.683E-05 -.432E-02 0.502E-02 0.229E+02 0.560E+02 -.358E+00 -.273E+02 -.640E+02 0.154E+00 0.345E+01 0.748E+01 -.177E+00 -.206E-03 -.528E-02 0.317E-02 -.229E+02 0.560E+02 0.358E+00 0.273E+02 -.640E+02 -.154E+00 -.345E+01 0.748E+01 0.177E+00 0.206E-03 -.528E-02 -.317E-02 -.229E+02 -.560E+02 0.358E+00 0.273E+02 0.640E+02 -.154E+00 -.345E+01 -.748E+01 0.177E+00 0.206E-03 0.528E-02 -.317E-02 0.229E+02 -.560E+02 -.358E+00 -.273E+02 0.640E+02 0.154E+00 0.345E+01 -.748E+01 -.177E+00 -.206E-03 0.528E-02 0.317E-02 -.401E+02 0.190E+02 -.388E+02 0.466E+02 -.199E+02 0.432E+02 -.632E+01 0.145E+01 -.445E+01 0.926E-03 0.422E-04 0.344E-02 0.401E+02 0.190E+02 0.388E+02 -.466E+02 -.199E+02 -.432E+02 0.632E+01 0.145E+01 0.445E+01 -.926E-03 0.420E-04 -.344E-02 0.401E+02 -.190E+02 0.388E+02 -.466E+02 0.199E+02 -.432E+02 0.632E+01 -.145E+01 0.445E+01 -.926E-03 -.422E-04 -.344E-02 -.401E+02 -.190E+02 -.388E+02 0.466E+02 0.199E+02 0.432E+02 -.632E+01 -.145E+01 -.445E+01 0.926E-03 -.420E-04 0.344E-02 0.243E+02 -.329E+02 -.425E+02 -.260E+02 0.375E+02 0.477E+02 0.204E+01 -.509E+01 -.537E+01 0.112E-03 -.238E-02 -.354E-03 -.243E+02 -.329E+02 0.425E+02 0.260E+02 0.375E+02 -.477E+02 -.204E+01 -.509E+01 0.537E+01 -.112E-03 -.238E-02 0.352E-03 -.243E+02 0.329E+02 0.425E+02 0.260E+02 -.375E+02 -.477E+02 -.204E+01 0.509E+01 0.537E+01 -.112E-03 0.238E-02 0.354E-03 0.243E+02 0.329E+02 -.425E+02 -.260E+02 -.375E+02 0.477E+02 0.204E+01 0.509E+01 -.537E+01 0.112E-03 0.238E-02 -.352E-03 0.611E+02 0.132E+02 0.271E+02 -.682E+02 -.146E+02 -.326E+02 0.674E+01 0.113E+01 0.498E+01 -.252E-02 0.728E-03 0.203E-02 -.611E+02 0.132E+02 -.271E+02 0.682E+02 -.146E+02 0.326E+02 -.674E+01 0.113E+01 -.498E+01 0.252E-02 0.728E-03 -.203E-02 -.611E+02 -.132E+02 -.271E+02 0.682E+02 0.146E+02 0.326E+02 -.674E+01 -.113E+01 -.498E+01 0.252E-02 -.728E-03 -.203E-02 0.611E+02 -.132E+02 0.271E+02 -.682E+02 0.146E+02 -.326E+02 0.674E+01 -.113E+01 0.498E+01 -.252E-02 -.728E-03 0.203E-02 0.398E+02 0.211E+02 -.387E+02 -.446E+02 -.236E+02 0.434E+02 0.495E+01 0.241E+01 -.506E+01 0.763E-02 0.339E-02 -.941E-02 -.398E+02 0.211E+02 0.387E+02 0.446E+02 -.236E+02 -.434E+02 -.495E+01 0.241E+01 0.506E+01 -.763E-02 0.339E-02 0.941E-02 -.398E+02 -.211E+02 0.387E+02 0.446E+02 0.236E+02 -.434E+02 -.495E+01 -.241E+01 0.506E+01 -.763E-02 -.339E-02 0.941E-02 0.398E+02 -.211E+02 -.387E+02 -.446E+02 0.236E+02 0.434E+02 0.495E+01 -.241E+01 -.506E+01 0.763E-02 -.339E-02 -.941E-02 -.146E+02 -.497E+02 -.218E+02 0.174E+02 0.553E+02 0.248E+02 -.256E+01 -.589E+01 -.340E+01 -.358E-02 -.707E-02 -.656E-02 0.146E+02 -.497E+02 0.218E+02 -.174E+02 0.553E+02 -.248E+02 0.256E+01 -.589E+01 0.340E+01 0.358E-02 -.707E-02 0.655E-02 0.146E+02 0.497E+02 0.218E+02 -.174E+02 -.553E+02 -.248E+02 0.256E+01 0.589E+01 0.340E+01 0.358E-02 0.707E-02 0.656E-02 -.146E+02 0.497E+02 -.218E+02 0.174E+02 -.553E+02 0.248E+02 -.256E+01 0.589E+01 -.340E+01 -.358E-02 0.707E-02 -.655E-02 -.101E+02 0.561E+02 -.239E+02 0.131E+02 -.631E+02 0.278E+02 -.229E+01 0.690E+01 -.350E+01 0.340E-02 -.519E-02 -.690E-03 0.101E+02 0.561E+02 0.239E+02 -.131E+02 -.631E+02 -.278E+02 0.229E+01 0.690E+01 0.350E+01 -.340E-02 -.519E-02 0.688E-03 0.101E+02 -.561E+02 0.239E+02 -.131E+02 0.631E+02 -.278E+02 0.229E+01 -.690E+01 0.350E+01 -.340E-02 0.519E-02 0.690E-03 -.101E+02 -.561E+02 -.239E+02 0.131E+02 0.631E+02 0.278E+02 -.229E+01 -.690E+01 -.350E+01 0.340E-02 0.519E-02 -.688E-03 0.677E+02 0.181E+02 0.193E+02 -.772E+02 -.201E+02 -.226E+02 0.819E+01 0.219E+01 0.268E+01 -.148E-01 -.584E-02 -.820E-02 -.677E+02 0.181E+02 -.193E+02 0.772E+02 -.201E+02 0.226E+02 -.819E+01 0.219E+01 -.268E+01 0.148E-01 -.584E-02 0.820E-02 -.677E+02 -.181E+02 -.193E+02 0.772E+02 0.201E+02 0.226E+02 -.819E+01 -.219E+01 -.268E+01 0.148E-01 0.584E-02 0.820E-02 0.677E+02 -.181E+02 0.193E+02 -.772E+02 0.201E+02 -.226E+02 0.819E+01 -.219E+01 0.268E+01 -.148E-01 0.584E-02 -.820E-02 0.161E+02 0.435E+02 0.401E+02 -.177E+02 -.507E+02 -.444E+02 0.166E+01 0.672E+01 0.433E+01 -.492E-03 0.605E-02 0.611E-02 -.161E+02 0.435E+02 -.401E+02 0.177E+02 -.507E+02 0.444E+02 -.166E+01 0.672E+01 -.433E+01 0.492E-03 0.605E-02 -.612E-02 -.161E+02 -.435E+02 -.401E+02 0.177E+02 0.507E+02 0.444E+02 -.166E+01 -.672E+01 -.433E+01 0.492E-03 -.605E-02 -.611E-02 0.161E+02 -.435E+02 0.401E+02 -.177E+02 0.507E+02 -.444E+02 0.166E+01 -.672E+01 0.433E+01 -.492E-03 -.605E-02 0.612E-02 0.144E+02 -.386E+02 0.413E+02 -.154E+02 0.442E+02 -.453E+02 0.119E+01 -.578E+01 0.458E+01 0.590E-03 -.508E-02 0.103E-01 -.144E+02 -.386E+02 -.413E+02 0.154E+02 0.442E+02 0.453E+02 -.119E+01 -.578E+01 -.458E+01 -.590E-03 -.508E-02 -.103E-01 -.144E+02 0.386E+02 -.413E+02 0.154E+02 -.442E+02 0.453E+02 -.119E+01 0.578E+01 -.458E+01 -.590E-03 0.508E-02 -.103E-01 0.144E+02 0.386E+02 0.413E+02 -.154E+02 -.442E+02 -.453E+02 0.119E+01 0.578E+01 0.458E+01 0.590E-03 0.508E-02 0.103E-01 ----------------------------------------------------------------------------------------------- -.131E-11 0.185E-10 0.152E-10 -.604E-13 -.114E-12 -.995E-13 -.104E-13 0.178E-14 -.293E-13 0.151E-12 -.383E-12 0.525E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 -1.84531 0.00000 12.10262 0.000000 -0.000000 0.000000 4.11205 3.20443 6.06143 -0.000000 0.069429 0.000000 7.30145 0.42731 18.17417 0.000000 -0.069429 0.000000 8.29407 3.24180 3.00158 0.463763 0.244777 -0.421080 9.99944 3.24180 9.14151 -0.463763 0.244777 0.421080 3.11943 0.38994 21.23401 -0.463763 -0.244777 0.421080 1.41406 0.38994 15.09409 0.463763 -0.244777 -0.421080 2.25924 0.68857 3.30238 -0.038115 -0.079298 0.104127 5.96487 0.68857 8.82047 0.038115 -0.079298 -0.104127 9.15426 2.94317 20.93321 0.038115 0.079298 -0.104127 5.44863 2.94317 15.41512 -0.038115 0.079298 0.104127 9.34960 3.20342 4.05759 -0.154393 -0.084979 -0.073153 8.94391 3.20342 8.08550 0.154393 -0.084979 0.073153 2.06390 0.42833 20.17801 0.154393 0.084979 0.073153 2.46959 0.42833 16.15009 -0.154393 0.084979 -0.073153 8.92554 3.55318 1.65846 -0.124330 -0.107653 0.531465 9.36797 3.55318 10.48463 0.124330 -0.107653 -0.531465 2.48796 0.07857 22.57714 0.124330 0.107653 -0.531465 2.04553 0.07857 13.75096 -0.124330 0.107653 0.531465 7.60551 1.91372 2.89888 -0.078252 0.030921 -0.020492 10.68800 1.91372 9.24421 0.078252 0.030921 0.020492 3.80799 1.71802 21.33671 0.078252 -0.030921 0.020492 0.72550 1.71802 14.99138 -0.078252 -0.030921 -0.020492 10.77708 1.51740 1.08632 0.954401 0.367028 1.365048 7.51643 1.51740 11.05677 -0.954401 0.367028 -1.365048 0.63642 2.11434 23.14927 -0.954401 -0.367028 -1.365048 3.89707 2.11434 13.17882 0.954401 -0.367028 1.365048 5.12399 2.43927 1.61573 0.779348 -0.583320 1.009489 3.10011 2.43927 10.50712 -0.779348 -0.583320 -1.009489 6.28951 1.19248 22.61986 -0.779348 0.583320 -1.009489 8.31339 1.19248 13.72847 0.779348 0.583320 1.009489 8.17407 0.31942 0.52454 -0.994169 1.004641 0.961012 0.05004 0.31942 11.59832 0.994169 1.004641 -0.961012 -1.79527 -0.31942 23.70094 0.994169 -1.004641 -0.961012 6.32876 -0.31942 12.62716 -0.994169 -1.004641 0.961012 7.91645 1.02262 6.73372 -0.956846 0.975703 1.419535 10.37706 1.02262 5.40937 0.956846 0.975703 -1.419535 3.49705 2.60912 17.50188 0.956846 -0.975703 -1.419535 1.03644 2.60912 18.82622 -0.956846 -0.975703 1.419535 2.87315 1.83683 6.80830 0.116439 -0.711683 0.564286 5.35095 1.83683 5.31455 -0.116439 -0.711683 -0.564286 8.54035 1.79491 17.42729 -0.116439 0.711683 -0.564286 6.06255 1.79491 18.92104 0.116439 0.711683 0.564286 13.04981 3.20229 4.45261 -0.714294 0.639924 -1.425409 5.24370 3.20229 7.69048 0.714294 0.639924 1.425409 -1.63631 0.42945 19.78298 0.714294 -0.639924 1.425409 6.16980 0.42945 16.54511 -0.714294 -0.639924 -1.425409 1.24317 1.36805 1.89432 0.152553 -0.579224 -0.525025 6.98093 1.36805 10.22854 -0.152553 -0.579224 0.525025 0.10092 2.26369 22.32104 -0.152553 0.579224 0.525025 4.43257 2.26369 14.00706 0.152553 0.579224 -0.525025 10.28056 2.30007 1.37057 -0.951485 0.736223 -0.373202 8.01295 2.30007 10.77253 0.951485 0.736223 0.373202 1.13294 1.33167 22.86503 0.951485 -0.736223 0.373202 3.40055 1.33167 13.46307 -0.951485 -0.736223 -0.373202 4.72538 1.54933 1.63948 -0.911319 -0.478752 -0.403905 3.49872 1.54933 10.48338 0.911319 -0.478752 0.403905 6.68812 2.08241 22.59611 0.911319 0.478752 0.403905 7.91478 2.08241 13.75222 -0.911319 0.478752 -0.403905 5.92154 2.24982 2.16822 0.216036 0.563103 -0.067689 2.30256 2.24982 9.95464 -0.216036 0.563103 0.067689 5.49196 1.38193 22.06738 -0.216036 -0.563103 0.067689 9.11094 1.38193 14.28095 0.216036 -0.563103 -0.067689 7.89294 0.98576 1.21085 0.412978 -0.413133 -0.185698 0.33116 0.98576 10.91201 -0.412978 -0.413133 0.185698 3.52056 2.64599 23.02475 -0.412978 0.413133 0.185698 11.08234 2.64599 13.32359 0.412978 0.413133 -0.185698 7.39278 0.20583 -0.04204 -0.290715 -0.257272 -0.567682 0.83132 0.20583 12.16490 0.290715 -0.257272 0.567682 7.71133 3.42592 0.07239 0.290715 0.257272 0.567682 10.58218 3.42592 12.07070 -0.290715 0.257272 -0.567682 7.25522 0.70569 7.41993 0.224161 -0.078977 -0.423745 0.96888 0.70569 4.70292 -0.224161 -0.078977 0.423745 4.15828 2.92605 16.81566 -0.224161 0.078977 0.423745 10.44462 2.92605 19.53267 0.224161 0.078977 -0.423745 8.26801 1.83509 7.21743 0.224168 -0.270521 -0.414736 10.02550 1.83509 4.92566 -0.224168 -0.270521 0.414736 3.14549 1.79665 17.01816 -0.224168 0.270521 0.414736 1.38800 1.79665 19.30993 0.224168 0.270521 -0.414736 3.14537 0.99256 7.23080 0.757476 -0.072570 0.436799 5.07873 0.99256 4.89206 -0.757476 -0.072570 -0.436799 8.26813 2.63918 17.00480 -0.757476 0.072570 -0.436799 6.33477 2.63918 19.34354 0.757476 0.072570 0.436799 1.99374 1.59465 6.51733 -1.256281 0.237264 -0.672076 6.23036 1.59465 5.60552 1.256281 0.237264 0.672076 -0.64965 2.03709 17.69803 1.256281 -0.237264 0.672076 5.18314 2.03709 18.63007 -1.256281 -0.237264 -0.672076 2.78012 2.40422 3.90055 0.069881 -0.436530 0.039138 5.44398 2.40422 8.22230 -0.069881 -0.436530 -0.039138 -1.43603 1.22752 20.31481 -0.069881 0.436530 -0.039138 5.96952 1.22752 16.01329 0.069881 0.436530 0.039138 7.85377 0.33718 3.81484 0.301815 -0.228059 0.630378 0.37034 0.33718 8.30801 -0.301815 -0.228059 -0.630378 3.55973 3.29457 20.42075 -0.301815 0.228059 -0.630378 11.04316 3.29457 15.92758 0.301815 0.228059 0.630378 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -509.3485160258 eV energy without entropy= -509.3485160258 energy(sigma->0) = -509.34851603 d Force = 0.5543008E+01[ 0.140E+00, 0.109E+02] d Energy = 0.5524227E+01 0.188E-01 d Force =-0.9324669E+02[-0.115E+03,-0.718E+02] d Ewald =-0.3487683E+02-0.584E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1359791E+01 (-0.4830020E+02) number of electron 319.9999982 magnetization augmentation part 24.8015333 magnetization free energy = -0.505120548930E+03 energy without entropy= -0.505120548930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2055753E+00 (-0.8175772E+00) number of electron 319.9999982 magnetization augmentation part 24.5831464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 free energy = -0.505326124273E+03 energy without entropy= -0.505326124273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1083872E+00 (-0.3051154E-01) number of electron 319.9999982 magnetization augmentation part 24.5056660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 1.2061 1.6892 free energy = -0.505217737097E+03 energy without entropy= -0.505217737097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2228805E-01 (-0.8647616E-02) number of electron 319.9999982 magnetization augmentation part 24.5459931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.3483 1.0298 1.0298 free energy = -0.505195449045E+03 energy without entropy= -0.505195449045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.8089691E-03 (-0.1612515E-02) number of electron 319.9999982 magnetization augmentation part 24.5394357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 2.2876 1.0944 1.0944 0.8889 free energy = -0.505196258015E+03 energy without entropy= -0.505196258015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3863468E-03 (-0.1561979E-03) number of electron 319.9999982 magnetization augmentation part 24.5394357 magnetization free energy = -0.505195871668E+03 energy without entropy= -0.505195871668E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2816 2 -39.2816 3 -39.5049 4 -39.5049 5 -95.7364 6 -95.7364 7 -95.7364 8 -95.7364 9 -75.3311 10 -75.3311 11 -75.3311 12 -75.3311 13 -75.3172 14 -75.3172 15 -75.3172 16 -75.3172 17 -75.4775 18 -75.4775 19 -75.4775 20 -75.4775 21 -75.2412 22 -75.2412 23 -75.2412 24 -75.2412 25 -75.7164 26 -75.7164 27 -75.7164 28 -75.7164 29 -75.5231 30 -75.5231 31 -75.5231 32 -75.5231 33 -75.8230 34 -75.8230 35 -75.8230 36 -75.8230 37 -76.0470 38 -76.0470 39 -76.0470 40 -76.0470 41 -75.8622 42 -75.8622 43 -75.8622 44 -75.8622 45 -75.7574 46 -75.7574 47 -75.7574 48 -75.7574 49 -39.4003 50 -39.4003 51 -39.4003 52 -39.4003 53 -39.3016 54 -39.3016 55 -39.3016 56 -39.3016 57 -39.1596 58 -39.1597 59 -39.1596 60 -39.1597 61 -39.2329 62 -39.2330 63 -39.2329 64 -39.2330 65 -39.6763 66 -39.6763 67 -39.6763 68 -39.6763 69 -39.3530 70 -39.3530 71 -39.3530 72 -39.3530 73 -39.5430 74 -39.5431 75 -39.5430 76 -39.5431 77 -39.2207 78 -39.2207 79 -39.2207 80 -39.2207 81 -39.3760 82 -39.3761 83 -39.3760 84 -39.3761 85 -39.8612 86 -39.8613 87 -39.8612 88 -39.8613 89 -39.2714 90 -39.2714 91 -39.2714 92 -39.2714 93 -39.3543 94 -39.3543 95 -39.3543 96 -39.3543 E-fermi : -1.3961 XC(G=0): -8.1344 alpha+bet : -6.5033 Fermi energy: -1.3960900204 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8685 2.00000 2 -23.8674 2.00000 3 -23.8661 2.00000 4 -23.8651 2.00000 5 -20.9618 2.00000 6 -20.9598 2.00000 7 -20.7429 2.00000 8 -20.7313 2.00000 9 -20.6697 2.00000 10 -20.6668 2.00000 11 -20.6097 2.00000 12 -20.5977 2.00000 13 -20.5639 2.00000 14 -20.5636 2.00000 15 -20.5081 2.00000 16 -20.5051 2.00000 17 -20.4618 2.00000 18 -20.4581 2.00000 19 -20.4263 2.00000 20 -20.4167 2.00000 21 -20.3967 2.00000 22 -20.3938 2.00000 23 -20.3817 2.00000 24 -20.3803 2.00000 25 -20.3123 2.00000 26 -20.3113 2.00000 27 -20.2504 2.00000 28 -20.2501 2.00000 29 -19.8589 2.00000 30 -19.8486 2.00000 31 -19.8471 2.00000 32 -19.8370 2.00000 33 -19.7011 2.00000 34 -19.7002 2.00000 35 -19.6981 2.00000 36 -19.6973 2.00000 37 -19.5767 2.00000 38 -19.5760 2.00000 39 -19.5742 2.00000 40 -19.5733 2.00000 41 -10.0143 2.00000 42 -9.9809 2.00000 43 -9.9634 2.00000 44 -9.9277 2.00000 45 -9.0444 2.00000 46 -9.0135 2.00000 47 -8.9908 2.00000 48 -8.9601 2.00000 49 -8.8938 2.00000 50 -8.8911 2.00000 51 -8.8199 2.00000 52 -8.8148 2.00000 53 -8.7811 2.00000 54 -8.7641 2.00000 55 -8.7172 2.00000 56 -8.7000 2.00000 57 -8.6964 2.00000 58 -8.6516 2.00000 59 -8.5995 2.00000 60 -8.5984 2.00000 61 -8.4883 2.00000 62 -8.4835 2.00000 63 -8.3825 2.00000 64 -8.3804 2.00000 65 -8.3485 2.00000 66 -8.3412 2.00000 67 -8.2578 2.00000 68 -8.2549 2.00000 69 -7.2182 2.00000 70 -7.1989 2.00000 71 -7.1898 2.00000 72 -7.1784 2.00000 73 -7.0731 2.00000 74 -7.0221 2.00000 75 -6.9490 2.00000 76 -6.8872 2.00000 77 -6.8104 2.00000 78 -6.8003 2.00000 79 -6.6915 2.00000 80 -6.6701 2.00000 81 -6.3450 2.00000 82 -6.3372 2.00000 83 -6.3345 2.00000 84 -6.3267 2.00000 85 -5.6964 2.00000 86 -5.6625 2.00000 87 -5.5452 2.00000 88 -5.5093 2.00000 89 -5.4099 2.00000 90 -5.4049 2.00000 91 -5.2130 2.00000 92 -5.1610 2.00000 93 -5.1537 2.00000 94 -5.1170 2.00000 95 -4.9430 2.00000 96 -4.9111 2.00000 97 -4.9076 2.00000 98 -4.9008 2.00000 99 -4.8596 2.00000 100 -4.7915 2.00000 101 -4.7596 2.00000 102 -4.6895 2.00000 103 -4.6650 2.00000 104 -4.6067 2.00000 105 -3.8817 2.00000 106 -3.8516 2.00000 107 -3.8377 2.00000 108 -3.8301 2.00000 109 -3.8154 2.00000 110 -3.8031 2.00000 111 -3.7743 2.00000 112 -3.7347 2.00000 113 -3.7092 2.00000 114 -3.6902 2.00000 115 -3.6175 2.00000 116 -3.5706 2.00000 117 -3.5045 2.00000 118 -3.5023 2.00000 119 -3.4675 2.00000 120 -3.4508 2.00000 121 -3.4496 2.00000 122 -3.4433 2.00000 123 -3.4032 2.00000 124 -3.4009 2.00000 125 -3.3682 2.00000 126 -3.3557 2.00000 127 -3.2885 2.00000 128 -3.2826 2.00000 129 -3.1771 2.00000 130 -3.1741 2.00000 131 -2.8042 2.00000 132 -2.7986 2.00000 133 -2.7615 2.00000 134 -2.7511 2.00000 135 -2.7497 2.00000 136 -2.7482 2.00000 137 -2.5853 2.00000 138 -2.5614 2.00000 139 -2.5506 2.00000 140 -2.5306 2.00000 141 -2.4689 2.00000 142 -2.4501 2.00000 143 -2.4451 2.00000 144 -2.4355 2.00000 145 -2.2735 2.00000 146 -2.2503 2.00000 147 -2.1181 2.00000 148 -2.1033 2.00000 149 -1.7927 2.00000 150 -1.7858 2.00000 151 -1.7844 2.00000 152 -1.7793 2.00000 153 -1.7508 2.00000 154 -1.7243 2.00000 155 -1.7241 2.00000 156 -1.7156 2.00000 157 -1.6953 2.00000 158 -1.6791 2.00000 159 -1.6706 2.00000 160 -1.6409 2.00000 161 3.4786 0.00000 162 3.9003 0.00000 163 3.9381 0.00000 164 4.7921 0.00000 165 5.2140 0.00000 166 5.9727 0.00000 167 6.3136 0.00000 168 6.5344 0.00000 169 6.5962 0.00000 170 6.7277 0.00000 171 6.7480 0.00000 172 6.8685 0.00000 173 6.8874 0.00000 174 6.8984 0.00000 175 7.0158 0.00000 176 7.0374 0.00000 177 7.0887 0.00000 178 7.1394 0.00000 179 7.3087 0.00000 180 7.3618 0.00000 181 7.4035 0.00000 182 7.4479 0.00000 183 7.5516 0.00000 184 7.5877 0.00000 185 7.7257 0.00000 186 7.7930 0.00000 187 7.8227 0.00000 188 7.9896 0.00000 189 8.0927 0.00000 190 8.1389 0.00000 191 8.2395 0.00000 192 8.2581 0.00000 193 8.2875 0.00000 194 8.3493 0.00000 195 8.4770 0.00000 196 8.4873 0.00000 197 8.5838 0.00000 198 8.6770 0.00000 199 8.7320 0.00000 200 8.8224 0.00000 201 8.8432 0.00000 202 8.9041 0.00000 203 8.9553 0.00000 204 8.9952 0.00000 205 9.0525 0.00000 206 9.1841 0.00000 207 9.2353 0.00000 208 9.2815 0.00000 209 9.3205 0.00000 210 9.3760 0.00000 211 9.4219 0.00000 212 9.4255 0.00000 213 9.5582 0.00000 214 9.7484 0.00000 215 9.8579 0.00000 216 9.8641 0.00000 217 9.8852 0.00000 218 9.9738 0.00000 219 9.9994 0.00000 220 10.0220 0.00000 221 10.1387 0.00000 222 10.1601 0.00000 223 10.2776 0.00000 224 10.3294 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8634 2.00000 2 -23.8626 2.00000 3 -23.8618 2.00000 4 -23.8605 2.00000 5 -20.9143 2.00000 6 -20.9139 2.00000 7 -20.7508 2.00000 8 -20.7459 2.00000 9 -20.7046 2.00000 10 -20.6934 2.00000 11 -20.6088 2.00000 12 -20.6048 2.00000 13 -20.5735 2.00000 14 -20.5666 2.00000 15 -20.5504 2.00000 16 -20.5411 2.00000 17 -20.4937 2.00000 18 -20.4584 2.00000 19 -20.4323 2.00000 20 -20.4281 2.00000 21 -20.4101 2.00000 22 -20.4038 2.00000 23 -20.3905 2.00000 24 -20.3812 2.00000 25 -20.3440 2.00000 26 -20.3155 2.00000 27 -20.3093 2.00000 28 -20.2777 2.00000 29 -19.8468 2.00000 30 -19.8370 2.00000 31 -19.8348 2.00000 32 -19.8208 2.00000 33 -19.6952 2.00000 34 -19.6912 2.00000 35 -19.6694 2.00000 36 -19.6652 2.00000 37 -19.5408 2.00000 38 -19.5379 2.00000 39 -19.5250 2.00000 40 -19.5241 2.00000 41 -10.2029 2.00000 42 -10.1545 2.00000 43 -10.1295 2.00000 44 -10.0702 2.00000 45 -9.0115 2.00000 46 -8.9860 2.00000 47 -8.9300 2.00000 48 -8.9062 2.00000 49 -8.9007 2.00000 50 -8.8476 2.00000 51 -8.8093 2.00000 52 -8.7499 2.00000 53 -8.7328 2.00000 54 -8.6900 2.00000 55 -8.6736 2.00000 56 -8.6339 2.00000 57 -8.5966 2.00000 58 -8.5839 2.00000 59 -8.5677 2.00000 60 -8.5460 2.00000 61 -8.5033 2.00000 62 -8.4826 2.00000 63 -8.4333 2.00000 64 -8.3601 2.00000 65 -8.3062 2.00000 66 -8.2336 2.00000 67 -8.2231 2.00000 68 -8.1738 2.00000 69 -7.1611 2.00000 70 -7.1539 2.00000 71 -7.0788 2.00000 72 -7.0663 2.00000 73 -6.9640 2.00000 74 -6.9579 2.00000 75 -6.9267 2.00000 76 -6.9003 2.00000 77 -6.8003 2.00000 78 -6.7866 2.00000 79 -6.7392 2.00000 80 -6.7333 2.00000 81 -6.5002 2.00000 82 -6.4975 2.00000 83 -6.3774 2.00000 84 -6.3679 2.00000 85 -5.6566 2.00000 86 -5.6474 2.00000 87 -5.5599 2.00000 88 -5.4377 2.00000 89 -5.3507 2.00000 90 -5.3253 2.00000 91 -5.2385 2.00000 92 -5.2032 2.00000 93 -5.1991 2.00000 94 -5.1298 2.00000 95 -4.9842 2.00000 96 -4.9605 2.00000 97 -4.9251 2.00000 98 -4.9029 2.00000 99 -4.8618 2.00000 100 -4.8362 2.00000 101 -4.7490 2.00000 102 -4.7325 2.00000 103 -4.6900 2.00000 104 -4.6858 2.00000 105 -3.9776 2.00000 106 -3.9457 2.00000 107 -3.9182 2.00000 108 -3.8884 2.00000 109 -3.8643 2.00000 110 -3.8199 2.00000 111 -3.8071 2.00000 112 -3.7705 2.00000 113 -3.7132 2.00000 114 -3.6630 2.00000 115 -3.6260 2.00000 116 -3.6081 2.00000 117 -3.5944 2.00000 118 -3.5685 2.00000 119 -3.5289 2.00000 120 -3.4998 2.00000 121 -3.4527 2.00000 122 -3.4378 2.00000 123 -3.4147 2.00000 124 -3.3978 2.00000 125 -3.3825 2.00000 126 -3.3724 2.00000 127 -3.1546 2.00000 128 -3.1378 2.00000 129 -3.1037 2.00000 130 -3.0919 2.00000 131 -2.8581 2.00000 132 -2.8370 2.00000 133 -2.8258 2.00000 134 -2.7679 2.00000 135 -2.7189 2.00000 136 -2.6631 2.00000 137 -2.6165 2.00000 138 -2.5981 2.00000 139 -2.5622 2.00000 140 -2.5408 2.00000 141 -2.5187 2.00000 142 -2.4696 2.00000 143 -2.4690 2.00000 144 -2.4427 2.00000 145 -2.3026 2.00000 146 -2.2789 2.00000 147 -2.1668 2.00000 148 -2.0399 2.00000 149 -1.8141 2.00000 150 -1.8079 2.00000 151 -1.7786 2.00000 152 -1.7745 2.00000 153 -1.7615 2.00000 154 -1.7484 2.00000 155 -1.7406 2.00000 156 -1.7364 2.00000 157 -1.6820 2.00000 158 -1.6733 2.00000 159 -1.6470 2.00000 160 -1.6398 2.00000 161 4.2546 0.00000 162 4.5161 0.00000 163 4.6862 0.00000 164 5.2851 0.00000 165 5.6551 0.00000 166 5.8900 0.00000 167 6.0444 0.00000 168 6.1022 0.00000 169 6.4015 0.00000 170 6.4517 0.00000 171 6.5835 0.00000 172 6.6247 0.00000 173 6.8392 0.00000 174 6.8568 0.00000 175 6.9887 0.00000 176 7.0814 0.00000 177 7.1408 0.00000 178 7.1812 0.00000 179 7.2239 0.00000 180 7.2519 0.00000 181 7.3013 0.00000 182 7.3141 0.00000 183 7.4592 0.00000 184 7.5634 0.00000 185 7.5813 0.00000 186 7.6174 0.00000 187 7.6452 0.00000 188 7.7203 0.00000 189 7.7851 0.00000 190 7.9180 0.00000 191 7.9966 0.00000 192 8.0364 0.00000 193 8.1312 0.00000 194 8.1677 0.00000 195 8.3269 0.00000 196 8.4413 0.00000 197 8.4708 0.00000 198 8.5019 0.00000 199 8.6056 0.00000 200 8.6732 0.00000 201 8.8444 0.00000 202 8.9035 0.00000 203 8.9247 0.00000 204 8.9766 0.00000 205 9.1373 0.00000 206 9.1768 0.00000 207 9.2228 0.00000 208 9.2882 0.00000 209 9.4199 0.00000 210 9.5052 0.00000 211 9.5625 0.00000 212 9.7126 0.00000 213 9.7480 0.00000 214 9.8082 0.00000 215 9.8219 0.00000 216 9.9166 0.00000 217 9.9912 0.00000 218 10.0334 0.00000 219 10.1520 0.00000 220 10.1991 0.00000 221 10.2325 0.00000 222 10.2778 0.00000 223 10.3541 0.00000 224 10.4460 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -23.8616 2.00000 2 -23.8608 2.00000 3 -23.8601 2.00000 4 -23.8594 2.00000 5 -20.8936 2.00000 6 -20.8931 2.00000 7 -20.7532 2.00000 8 -20.7527 2.00000 9 -20.6965 2.00000 10 -20.6864 2.00000 11 -20.6570 2.00000 12 -20.6437 2.00000 13 -20.5636 2.00000 14 -20.5475 2.00000 15 -20.5432 2.00000 16 -20.5296 2.00000 17 -20.5095 2.00000 18 -20.5076 2.00000 19 -20.4371 2.00000 20 -20.4295 2.00000 21 -20.4241 2.00000 22 -20.4095 2.00000 23 -20.3986 2.00000 24 -20.3853 2.00000 25 -20.3177 2.00000 26 -20.3176 2.00000 27 -20.3036 2.00000 28 -20.3031 2.00000 29 -19.8394 2.00000 30 -19.8377 2.00000 31 -19.8260 2.00000 32 -19.8246 2.00000 33 -19.6773 2.00000 34 -19.6763 2.00000 35 -19.6706 2.00000 36 -19.6696 2.00000 37 -19.5196 2.00000 38 -19.5186 2.00000 39 -19.5183 2.00000 40 -19.5172 2.00000 41 -10.2185 2.00000 42 -10.2113 2.00000 43 -10.1616 2.00000 44 -10.1529 2.00000 45 -8.9793 2.00000 46 -8.9632 2.00000 47 -8.9581 2.00000 48 -8.9093 2.00000 49 -8.8605 2.00000 50 -8.8328 2.00000 51 -8.8071 2.00000 52 -8.7719 2.00000 53 -8.7350 2.00000 54 -8.7013 2.00000 55 -8.6587 2.00000 56 -8.6269 2.00000 57 -8.6173 2.00000 58 -8.6013 2.00000 59 -8.5654 2.00000 60 -8.5624 2.00000 61 -8.4844 2.00000 62 -8.4481 2.00000 63 -8.4463 2.00000 64 -8.4034 2.00000 65 -8.1851 2.00000 66 -8.1560 2.00000 67 -8.1161 2.00000 68 -8.0920 2.00000 69 -7.1895 2.00000 70 -7.1823 2.00000 71 -7.1337 2.00000 72 -7.1157 2.00000 73 -6.9344 2.00000 74 -6.8994 2.00000 75 -6.8947 2.00000 76 -6.8679 2.00000 77 -6.8386 2.00000 78 -6.7900 2.00000 79 -6.7023 2.00000 80 -6.6787 2.00000 81 -6.5362 2.00000 82 -6.5311 2.00000 83 -6.3879 2.00000 84 -6.3854 2.00000 85 -5.6391 2.00000 86 -5.6354 2.00000 87 -5.5571 2.00000 88 -5.5382 2.00000 89 -5.2940 2.00000 90 -5.2489 2.00000 91 -5.2462 2.00000 92 -5.2420 2.00000 93 -5.1941 2.00000 94 -5.1911 2.00000 95 -5.0366 2.00000 96 -4.9705 2.00000 97 -4.9333 2.00000 98 -4.8790 2.00000 99 -4.8467 2.00000 100 -4.7939 2.00000 101 -4.7937 2.00000 102 -4.7792 2.00000 103 -4.6615 2.00000 104 -4.6588 2.00000 105 -4.0272 2.00000 106 -3.9762 2.00000 107 -3.9626 2.00000 108 -3.8862 2.00000 109 -3.8811 2.00000 110 -3.8632 2.00000 111 -3.7951 2.00000 112 -3.7796 2.00000 113 -3.7603 2.00000 114 -3.6943 2.00000 115 -3.6590 2.00000 116 -3.6274 2.00000 117 -3.5856 2.00000 118 -3.5556 2.00000 119 -3.5067 2.00000 120 -3.4744 2.00000 121 -3.4685 2.00000 122 -3.4480 2.00000 123 -3.4431 2.00000 124 -3.3971 2.00000 125 -3.3510 2.00000 126 -3.3095 2.00000 127 -3.1585 2.00000 128 -3.1399 2.00000 129 -3.0747 2.00000 130 -3.0705 2.00000 131 -2.8859 2.00000 132 -2.8707 2.00000 133 -2.8357 2.00000 134 -2.8146 2.00000 135 -2.6604 2.00000 136 -2.6401 2.00000 137 -2.6384 2.00000 138 -2.5760 2.00000 139 -2.5349 2.00000 140 -2.5177 2.00000 141 -2.5134 2.00000 142 -2.4998 2.00000 143 -2.4740 2.00000 144 -2.4654 2.00000 145 -2.3345 2.00000 146 -2.3185 2.00000 147 -2.0912 2.00000 148 -2.0866 2.00000 149 -1.8261 2.00000 150 -1.8177 2.00000 151 -1.8015 2.00000 152 -1.7843 2.00000 153 -1.7588 2.00000 154 -1.7579 2.00000 155 -1.7335 2.00000 156 -1.7327 2.00000 157 -1.6788 2.00000 158 -1.6588 2.00000 159 -1.6481 2.00000 160 -1.6324 2.00000 161 4.5736 0.00000 162 4.8996 0.00000 163 4.9064 0.00000 164 5.6156 0.00000 165 5.8105 0.00000 166 5.9925 0.00000 167 6.1302 0.00000 168 6.1451 0.00000 169 6.3974 0.00000 170 6.4696 0.00000 171 6.5084 0.00000 172 6.5483 0.00000 173 6.5868 0.00000 174 6.6544 0.00000 175 6.7737 0.00000 176 6.8667 0.00000 177 6.9658 0.00000 178 7.0381 0.00000 179 7.1337 0.00000 180 7.1631 0.00000 181 7.3042 0.00000 182 7.3086 0.00000 183 7.3315 0.00000 184 7.4201 0.00000 185 7.4737 0.00000 186 7.5214 0.00000 187 7.5498 0.00000 188 7.6073 0.00000 189 7.6304 0.00000 190 7.6430 0.00000 191 7.9543 0.00000 192 7.9977 0.00000 193 8.0594 0.00000 194 8.1410 0.00000 195 8.2297 0.00000 196 8.3013 0.00000 197 8.3890 0.00000 198 8.5503 0.00000 199 8.5742 0.00000 200 8.8721 0.00000 201 8.9711 0.00000 202 9.0584 0.00000 203 9.1100 0.00000 204 9.1353 0.00000 205 9.2433 0.00000 206 9.2811 0.00000 207 9.3839 0.00000 208 9.5038 0.00000 209 9.5687 0.00000 210 9.5936 0.00000 211 9.6318 0.00000 212 9.7707 0.00000 213 9.8320 0.00000 214 9.8338 0.00000 215 9.8886 0.00000 216 9.9475 0.00000 217 10.0186 0.00000 218 10.1021 0.00000 219 10.1148 0.00000 220 10.1607 0.00000 221 10.2155 0.00000 222 10.2971 0.00000 223 10.3881 0.00000 224 10.4569 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8651 2.00000 2 -23.8643 2.00000 3 -23.8631 2.00000 4 -23.8622 2.00000 5 -20.9340 2.00000 6 -20.9336 2.00000 7 -20.7304 2.00000 8 -20.7192 2.00000 9 -20.7101 2.00000 10 -20.7049 2.00000 11 -20.6228 2.00000 12 -20.6212 2.00000 13 -20.5473 2.00000 14 -20.5436 2.00000 15 -20.5253 2.00000 16 -20.5219 2.00000 17 -20.4877 2.00000 18 -20.4602 2.00000 19 -20.4381 2.00000 20 -20.4285 2.00000 21 -20.4123 2.00000 22 -20.4026 2.00000 23 -20.3830 2.00000 24 -20.3771 2.00000 25 -20.3349 2.00000 26 -20.3192 2.00000 27 -20.2812 2.00000 28 -20.2644 2.00000 29 -19.8516 2.00000 30 -19.8430 2.00000 31 -19.8387 2.00000 32 -19.8290 2.00000 33 -19.6914 2.00000 34 -19.6876 2.00000 35 -19.6719 2.00000 36 -19.6685 2.00000 37 -19.5640 2.00000 38 -19.5603 2.00000 39 -19.5504 2.00000 40 -19.5490 2.00000 41 -10.1316 2.00000 42 -10.0856 2.00000 43 -10.0638 2.00000 44 -10.0107 2.00000 45 -9.0312 2.00000 46 -8.9900 2.00000 47 -8.9619 2.00000 48 -8.9249 2.00000 49 -8.8783 2.00000 50 -8.8343 2.00000 51 -8.8218 2.00000 52 -8.7656 2.00000 53 -8.7525 2.00000 54 -8.7317 2.00000 55 -8.6679 2.00000 56 -8.6422 2.00000 57 -8.6161 2.00000 58 -8.6026 2.00000 59 -8.5867 2.00000 60 -8.5772 2.00000 61 -8.4889 2.00000 62 -8.4572 2.00000 63 -8.4079 2.00000 64 -8.3754 2.00000 65 -8.3219 2.00000 66 -8.2817 2.00000 67 -8.2534 2.00000 68 -8.2402 2.00000 69 -7.2136 2.00000 70 -7.1834 2.00000 71 -7.0923 2.00000 72 -7.0733 2.00000 73 -7.0461 2.00000 74 -6.9996 2.00000 75 -6.9300 2.00000 76 -6.8585 2.00000 77 -6.8452 2.00000 78 -6.8146 2.00000 79 -6.7778 2.00000 80 -6.7346 2.00000 81 -6.4160 2.00000 82 -6.4131 2.00000 83 -6.3548 2.00000 84 -6.3445 2.00000 85 -5.6508 2.00000 86 -5.6207 2.00000 87 -5.4962 2.00000 88 -5.4776 2.00000 89 -5.4356 2.00000 90 -5.3864 2.00000 91 -5.2236 2.00000 92 -5.1833 2.00000 93 -5.1735 2.00000 94 -5.1540 2.00000 95 -5.0049 2.00000 96 -4.9945 2.00000 97 -4.9423 2.00000 98 -4.8625 2.00000 99 -4.8435 2.00000 100 -4.8051 2.00000 101 -4.7724 2.00000 102 -4.7588 2.00000 103 -4.6774 2.00000 104 -4.6482 2.00000 105 -3.9234 2.00000 106 -3.8862 2.00000 107 -3.8733 2.00000 108 -3.8408 2.00000 109 -3.8247 2.00000 110 -3.8069 2.00000 111 -3.7843 2.00000 112 -3.7656 2.00000 113 -3.7059 2.00000 114 -3.6616 2.00000 115 -3.5987 2.00000 116 -3.5834 2.00000 117 -3.5661 2.00000 118 -3.5448 2.00000 119 -3.5217 2.00000 120 -3.5015 2.00000 121 -3.4451 2.00000 122 -3.4314 2.00000 123 -3.4121 2.00000 124 -3.4055 2.00000 125 -3.3761 2.00000 126 -3.3631 2.00000 127 -3.2042 2.00000 128 -3.1896 2.00000 129 -3.1299 2.00000 130 -3.1072 2.00000 131 -2.8394 2.00000 132 -2.8193 2.00000 133 -2.8060 2.00000 134 -2.7742 2.00000 135 -2.7358 2.00000 136 -2.6874 2.00000 137 -2.6073 2.00000 138 -2.5911 2.00000 139 -2.5624 2.00000 140 -2.5256 2.00000 141 -2.5058 2.00000 142 -2.4671 2.00000 143 -2.4640 2.00000 144 -2.4441 2.00000 145 -2.2956 2.00000 146 -2.2738 2.00000 147 -2.1426 2.00000 148 -2.0653 2.00000 149 -1.8004 2.00000 150 -1.7825 2.00000 151 -1.7755 2.00000 152 -1.7615 2.00000 153 -1.7540 2.00000 154 -1.7442 2.00000 155 -1.7382 2.00000 156 -1.7274 2.00000 157 -1.6929 2.00000 158 -1.6859 2.00000 159 -1.6564 2.00000 160 -1.6421 2.00000 161 3.9025 0.00000 162 4.1888 0.00000 163 4.3815 0.00000 164 5.0176 0.00000 165 5.4626 0.00000 166 6.0231 0.00000 167 6.2353 0.00000 168 6.4054 0.00000 169 6.4979 0.00000 170 6.5850 0.00000 171 6.6390 0.00000 172 6.7591 0.00000 173 6.8100 0.00000 174 6.8983 0.00000 175 7.0302 0.00000 176 7.0456 0.00000 177 7.0533 0.00000 178 7.1230 0.00000 179 7.2412 0.00000 180 7.2511 0.00000 181 7.4075 0.00000 182 7.4409 0.00000 183 7.5217 0.00000 184 7.5915 0.00000 185 7.6330 0.00000 186 7.6690 0.00000 187 7.7503 0.00000 188 7.8015 0.00000 189 7.8541 0.00000 190 7.9883 0.00000 191 8.0176 0.00000 192 8.1135 0.00000 193 8.2012 0.00000 194 8.3291 0.00000 195 8.3539 0.00000 196 8.3726 0.00000 197 8.4341 0.00000 198 8.5060 0.00000 199 8.6093 0.00000 200 8.6418 0.00000 201 8.7661 0.00000 202 8.8755 0.00000 203 8.8879 0.00000 204 9.0266 0.00000 205 9.0751 0.00000 206 9.1391 0.00000 207 9.1942 0.00000 208 9.2666 0.00000 209 9.3391 0.00000 210 9.4895 0.00000 211 9.5250 0.00000 212 9.6096 0.00000 213 9.7022 0.00000 214 9.7577 0.00000 215 9.8318 0.00000 216 9.8563 0.00000 217 10.0102 0.00000 218 10.0418 0.00000 219 10.0913 0.00000 220 10.1073 0.00000 221 10.1765 0.00000 222 10.2363 0.00000 223 10.2702 0.00000 224 10.3542 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8603 2.00000 2 -23.8600 2.00000 3 -23.8589 2.00000 4 -23.8583 2.00000 5 -20.8828 2.00000 6 -20.8826 2.00000 7 -20.7615 2.00000 8 -20.7610 2.00000 9 -20.6976 2.00000 10 -20.6916 2.00000 11 -20.6750 2.00000 12 -20.6693 2.00000 13 -20.5554 2.00000 14 -20.5419 2.00000 15 -20.5223 2.00000 16 -20.5065 2.00000 17 -20.4980 2.00000 18 -20.4889 2.00000 19 -20.4744 2.00000 20 -20.4551 2.00000 21 -20.4113 2.00000 22 -20.4097 2.00000 23 -20.3855 2.00000 24 -20.3846 2.00000 25 -20.3454 2.00000 26 -20.3342 2.00000 27 -20.2937 2.00000 28 -20.2822 2.00000 29 -19.8468 2.00000 30 -19.8427 2.00000 31 -19.8361 2.00000 32 -19.8286 2.00000 33 -19.6591 2.00000 34 -19.6533 2.00000 35 -19.6359 2.00000 36 -19.6316 2.00000 37 -19.5534 2.00000 38 -19.5472 2.00000 39 -19.5382 2.00000 40 -19.5326 2.00000 41 -10.2395 2.00000 42 -10.1929 2.00000 43 -10.1469 2.00000 44 -10.0943 2.00000 45 -8.9745 2.00000 46 -8.9653 2.00000 47 -8.9109 2.00000 48 -8.8869 2.00000 49 -8.8252 2.00000 50 -8.8224 2.00000 51 -8.8027 2.00000 52 -8.7856 2.00000 53 -8.7470 2.00000 54 -8.7252 2.00000 55 -8.6636 2.00000 56 -8.6325 2.00000 57 -8.6187 2.00000 58 -8.5697 2.00000 59 -8.5401 2.00000 60 -8.5101 2.00000 61 -8.4691 2.00000 62 -8.4407 2.00000 63 -8.4091 2.00000 64 -8.3636 2.00000 65 -8.2152 2.00000 66 -8.1719 2.00000 67 -8.1315 2.00000 68 -8.1127 2.00000 69 -7.2070 2.00000 70 -7.1667 2.00000 71 -7.1346 2.00000 72 -7.1092 2.00000 73 -7.0860 2.00000 74 -7.0381 2.00000 75 -6.9383 2.00000 76 -6.9143 2.00000 77 -6.7976 2.00000 78 -6.7772 2.00000 79 -6.7556 2.00000 80 -6.7126 2.00000 81 -6.4518 2.00000 82 -6.4487 2.00000 83 -6.3643 2.00000 84 -6.3515 2.00000 85 -5.5966 2.00000 86 -5.5798 2.00000 87 -5.5458 2.00000 88 -5.4837 2.00000 89 -5.4039 2.00000 90 -5.3912 2.00000 91 -5.2697 2.00000 92 -5.2349 2.00000 93 -5.2020 2.00000 94 -5.1743 2.00000 95 -5.1152 2.00000 96 -5.0899 2.00000 97 -5.0118 2.00000 98 -4.9810 2.00000 99 -4.9151 2.00000 100 -4.8824 2.00000 101 -4.7437 2.00000 102 -4.7089 2.00000 103 -4.6739 2.00000 104 -4.6582 2.00000 105 -3.9225 2.00000 106 -3.9184 2.00000 107 -3.8865 2.00000 108 -3.8730 2.00000 109 -3.8298 2.00000 110 -3.8226 2.00000 111 -3.8080 2.00000 112 -3.7775 2.00000 113 -3.7203 2.00000 114 -3.6564 2.00000 115 -3.6333 2.00000 116 -3.6059 2.00000 117 -3.5772 2.00000 118 -3.5628 2.00000 119 -3.5163 2.00000 120 -3.5062 2.00000 121 -3.4403 2.00000 122 -3.4294 2.00000 123 -3.4034 2.00000 124 -3.4002 2.00000 125 -3.3396 2.00000 126 -3.3271 2.00000 127 -3.1384 2.00000 128 -3.1248 2.00000 129 -3.0400 2.00000 130 -3.0122 2.00000 131 -2.9026 2.00000 132 -2.8711 2.00000 133 -2.8639 2.00000 134 -2.7743 2.00000 135 -2.6892 2.00000 136 -2.6743 2.00000 137 -2.6473 2.00000 138 -2.6316 2.00000 139 -2.5977 2.00000 140 -2.5624 2.00000 141 -2.5478 2.00000 142 -2.4919 2.00000 143 -2.4553 2.00000 144 -2.4507 2.00000 145 -2.3379 2.00000 146 -2.2984 2.00000 147 -2.1404 2.00000 148 -2.0671 2.00000 149 -1.7927 2.00000 150 -1.7764 2.00000 151 -1.7692 2.00000 152 -1.7565 2.00000 153 -1.7523 2.00000 154 -1.7412 2.00000 155 -1.7316 2.00000 156 -1.7313 2.00000 157 -1.6999 2.00000 158 -1.6897 2.00000 159 -1.6594 2.00000 160 -1.6460 2.00000 161 4.6291 0.00000 162 4.7721 0.00000 163 5.0571 0.00000 164 5.4014 0.00000 165 5.8482 0.00000 166 6.0004 0.00000 167 6.0880 0.00000 168 6.2105 0.00000 169 6.3258 0.00000 170 6.3987 0.00000 171 6.5425 0.00000 172 6.6790 0.00000 173 6.7583 0.00000 174 6.8054 0.00000 175 6.8561 0.00000 176 6.9203 0.00000 177 7.0328 0.00000 178 7.0775 0.00000 179 7.0891 0.00000 180 7.1703 0.00000 181 7.2023 0.00000 182 7.2535 0.00000 183 7.3119 0.00000 184 7.4162 0.00000 185 7.4837 0.00000 186 7.5184 0.00000 187 7.5779 0.00000 188 7.6533 0.00000 189 7.7766 0.00000 190 7.8177 0.00000 191 7.8369 0.00000 192 7.8634 0.00000 193 8.0021 0.00000 194 8.0602 0.00000 195 8.1080 0.00000 196 8.1967 0.00000 197 8.3328 0.00000 198 8.3892 0.00000 199 8.4271 0.00000 200 8.4571 0.00000 201 8.7170 0.00000 202 8.8021 0.00000 203 8.8490 0.00000 204 9.0200 0.00000 205 9.1876 0.00000 206 9.2293 0.00000 207 9.3171 0.00000 208 9.3592 0.00000 209 9.4819 0.00000 210 9.5294 0.00000 211 9.6711 0.00000 212 9.7059 0.00000 213 9.7340 0.00000 214 9.8713 0.00000 215 9.8980 0.00000 216 9.9499 0.00000 217 10.0513 0.00000 218 10.0906 0.00000 219 10.1568 0.00000 220 10.1778 0.00000 221 10.2571 0.00000 222 10.3244 0.00000 223 10.3558 0.00000 224 10.5650 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -23.8577 2.00000 2 -23.8572 2.00000 3 -23.8567 2.00000 4 -23.8561 2.00000 5 -20.8246 2.00000 6 -20.8243 2.00000 7 -20.7979 2.00000 8 -20.7972 2.00000 9 -20.7356 2.00000 10 -20.7349 2.00000 11 -20.6539 2.00000 12 -20.6532 2.00000 13 -20.5746 2.00000 14 -20.5726 2.00000 15 -20.5202 2.00000 16 -20.5177 2.00000 17 -20.4855 2.00000 18 -20.4833 2.00000 19 -20.4799 2.00000 20 -20.4763 2.00000 21 -20.4038 2.00000 22 -20.4031 2.00000 23 -20.3897 2.00000 24 -20.3879 2.00000 25 -20.3561 2.00000 26 -20.3548 2.00000 27 -20.2912 2.00000 28 -20.2902 2.00000 29 -19.8479 2.00000 30 -19.8445 2.00000 31 -19.8380 2.00000 32 -19.8356 2.00000 33 -19.6175 2.00000 34 -19.6172 2.00000 35 -19.6074 2.00000 36 -19.6067 2.00000 37 -19.5563 2.00000 38 -19.5563 2.00000 39 -19.5452 2.00000 40 -19.5447 2.00000 41 -10.2782 2.00000 42 -10.2500 2.00000 43 -10.1642 2.00000 44 -10.1301 2.00000 45 -8.9726 2.00000 46 -8.9231 2.00000 47 -8.8969 2.00000 48 -8.8699 2.00000 49 -8.8323 2.00000 50 -8.7841 2.00000 51 -8.7767 2.00000 52 -8.7312 2.00000 53 -8.7110 2.00000 54 -8.7056 2.00000 55 -8.6851 2.00000 56 -8.6759 2.00000 57 -8.6378 2.00000 58 -8.5550 2.00000 59 -8.5138 2.00000 60 -8.5076 2.00000 61 -8.4695 2.00000 62 -8.3852 2.00000 63 -8.3852 2.00000 64 -8.3464 2.00000 65 -8.1541 2.00000 66 -8.0855 2.00000 67 -8.0840 2.00000 68 -8.0423 2.00000 69 -7.2475 2.00000 70 -7.2391 2.00000 71 -7.1722 2.00000 72 -7.1720 2.00000 73 -7.1529 2.00000 74 -7.1415 2.00000 75 -6.9700 2.00000 76 -6.9626 2.00000 77 -6.7492 2.00000 78 -6.7121 2.00000 79 -6.6713 2.00000 80 -6.6433 2.00000 81 -6.4287 2.00000 82 -6.4192 2.00000 83 -6.3510 2.00000 84 -6.3508 2.00000 85 -5.5844 2.00000 86 -5.5768 2.00000 87 -5.5082 2.00000 88 -5.5059 2.00000 89 -5.4098 2.00000 90 -5.4078 2.00000 91 -5.3570 2.00000 92 -5.3045 2.00000 93 -5.2253 2.00000 94 -5.2030 2.00000 95 -5.1523 2.00000 96 -5.1197 2.00000 97 -5.0949 2.00000 98 -5.0392 2.00000 99 -4.9779 2.00000 100 -4.9708 2.00000 101 -4.7688 2.00000 102 -4.6822 2.00000 103 -4.6513 2.00000 104 -4.6189 2.00000 105 -3.9569 2.00000 106 -3.9263 2.00000 107 -3.8744 2.00000 108 -3.8629 2.00000 109 -3.8343 2.00000 110 -3.8267 2.00000 111 -3.7890 2.00000 112 -3.7777 2.00000 113 -3.6545 2.00000 114 -3.6404 2.00000 115 -3.6174 2.00000 116 -3.6147 2.00000 117 -3.6098 2.00000 118 -3.5989 2.00000 119 -3.5293 2.00000 120 -3.4954 2.00000 121 -3.4216 2.00000 122 -3.4098 2.00000 123 -3.3990 2.00000 124 -3.3880 2.00000 125 -3.3142 2.00000 126 -3.3105 2.00000 127 -3.0974 2.00000 128 -3.0942 2.00000 129 -2.9724 2.00000 130 -2.9610 2.00000 131 -2.9363 2.00000 132 -2.8805 2.00000 133 -2.8539 2.00000 134 -2.8392 2.00000 135 -2.6856 2.00000 136 -2.6785 2.00000 137 -2.6557 2.00000 138 -2.6534 2.00000 139 -2.6525 2.00000 140 -2.6056 2.00000 141 -2.5429 2.00000 142 -2.5205 2.00000 143 -2.4630 2.00000 144 -2.4470 2.00000 145 -2.3421 2.00000 146 -2.3163 2.00000 147 -2.1122 2.00000 148 -2.1049 2.00000 149 -1.8057 2.00000 150 -1.7800 2.00000 151 -1.7550 2.00000 152 -1.7382 2.00000 153 -1.7299 2.00000 154 -1.7284 2.00000 155 -1.7227 2.00000 156 -1.7226 2.00000 157 -1.7205 2.00000 158 -1.6909 2.00000 159 -1.6749 2.00000 160 -1.6488 2.00000 161 5.3878 0.00000 162 5.4005 0.00000 163 5.5531 0.00000 164 5.5837 0.00000 165 5.7724 0.00000 166 5.8671 0.00000 167 5.9062 0.00000 168 6.1658 0.00000 169 6.2163 0.00000 170 6.3741 0.00000 171 6.4453 0.00000 172 6.5700 0.00000 173 6.6357 0.00000 174 6.7467 0.00000 175 6.8174 0.00000 176 6.8304 0.00000 177 6.9513 0.00000 178 7.0000 0.00000 179 7.0853 0.00000 180 7.1455 0.00000 181 7.1461 0.00000 182 7.1617 0.00000 183 7.2843 0.00000 184 7.2946 0.00000 185 7.3521 0.00000 186 7.3698 0.00000 187 7.4952 0.00000 188 7.5215 0.00000 189 7.5421 0.00000 190 7.6143 0.00000 191 7.7034 0.00000 192 7.7250 0.00000 193 7.8221 0.00000 194 7.9978 0.00000 195 8.0268 0.00000 196 8.0705 0.00000 197 8.1078 0.00000 198 8.1963 0.00000 199 8.3516 0.00000 200 8.3813 0.00000 201 8.5024 0.00000 202 8.8274 0.00000 203 8.8572 0.00000 204 9.0719 0.00000 205 9.1038 0.00000 206 9.1304 0.00000 207 9.4155 0.00000 208 9.5012 0.00000 209 9.5911 0.00000 210 9.6250 0.00000 211 9.6599 0.00000 212 9.7730 0.00000 213 9.9409 0.00000 214 9.9624 0.00000 215 10.0401 0.00000 216 10.0787 0.00000 217 10.1256 0.00000 218 10.2500 0.00000 219 10.3199 0.00000 220 10.3346 0.00000 221 10.4727 0.00000 222 10.4750 0.00000 223 10.5959 0.00000 224 10.6624 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -23.8606 2.00000 2 -23.8602 2.00000 3 -23.8594 2.00000 4 -23.8583 2.00000 5 -20.8776 2.00000 6 -20.8767 2.00000 7 -20.7822 2.00000 8 -20.7805 2.00000 9 -20.6912 2.00000 10 -20.6712 2.00000 11 -20.6556 2.00000 12 -20.6464 2.00000 13 -20.5783 2.00000 14 -20.5591 2.00000 15 -20.5329 2.00000 16 -20.5306 2.00000 17 -20.5049 2.00000 18 -20.4807 2.00000 19 -20.4505 2.00000 20 -20.4373 2.00000 21 -20.4215 2.00000 22 -20.4143 2.00000 23 -20.3927 2.00000 24 -20.3859 2.00000 25 -20.3403 2.00000 26 -20.3170 2.00000 27 -20.3121 2.00000 28 -20.2893 2.00000 29 -19.8443 2.00000 30 -19.8366 2.00000 31 -19.8339 2.00000 32 -19.8203 2.00000 33 -19.6786 2.00000 34 -19.6729 2.00000 35 -19.6519 2.00000 36 -19.6462 2.00000 37 -19.5320 2.00000 38 -19.5293 2.00000 39 -19.5167 2.00000 40 -19.5135 2.00000 41 -10.2610 2.00000 42 -10.1974 2.00000 43 -10.1864 2.00000 44 -10.1152 2.00000 45 -8.9778 2.00000 46 -8.9445 2.00000 47 -8.9075 2.00000 48 -8.9015 2.00000 49 -8.8598 2.00000 50 -8.8239 2.00000 51 -8.8052 2.00000 52 -8.7826 2.00000 53 -8.7567 2.00000 54 -8.7197 2.00000 55 -8.6830 2.00000 56 -8.6405 2.00000 57 -8.6035 2.00000 58 -8.5575 2.00000 59 -8.5335 2.00000 60 -8.5166 2.00000 61 -8.4916 2.00000 62 -8.4539 2.00000 63 -8.4485 2.00000 64 -8.3845 2.00000 65 -8.2178 2.00000 66 -8.1665 2.00000 67 -8.1030 2.00000 68 -8.0697 2.00000 69 -7.1620 2.00000 70 -7.1307 2.00000 71 -7.0909 2.00000 72 -7.0621 2.00000 73 -7.0313 2.00000 74 -6.9823 2.00000 75 -6.9542 2.00000 76 -6.8943 2.00000 77 -6.8313 2.00000 78 -6.7752 2.00000 79 -6.7373 2.00000 80 -6.6833 2.00000 81 -6.5102 2.00000 82 -6.5046 2.00000 83 -6.3842 2.00000 84 -6.3748 2.00000 85 -5.6472 2.00000 86 -5.6168 2.00000 87 -5.5821 2.00000 88 -5.4687 2.00000 89 -5.3468 2.00000 90 -5.3277 2.00000 91 -5.2595 2.00000 92 -5.2196 2.00000 93 -5.2037 2.00000 94 -5.1483 2.00000 95 -5.0516 2.00000 96 -5.0264 2.00000 97 -4.9847 2.00000 98 -4.9377 2.00000 99 -4.9038 2.00000 100 -4.8720 2.00000 101 -4.7415 2.00000 102 -4.7192 2.00000 103 -4.7086 2.00000 104 -4.6371 2.00000 105 -3.9794 2.00000 106 -3.9558 2.00000 107 -3.9276 2.00000 108 -3.8964 2.00000 109 -3.8745 2.00000 110 -3.8449 2.00000 111 -3.8077 2.00000 112 -3.7899 2.00000 113 -3.7635 2.00000 114 -3.6709 2.00000 115 -3.6379 2.00000 116 -3.6132 2.00000 117 -3.5850 2.00000 118 -3.5681 2.00000 119 -3.4999 2.00000 120 -3.4842 2.00000 121 -3.4529 2.00000 122 -3.4413 2.00000 123 -3.4223 2.00000 124 -3.4093 2.00000 125 -3.3602 2.00000 126 -3.3347 2.00000 127 -3.1085 2.00000 128 -3.0988 2.00000 129 -3.0731 2.00000 130 -3.0259 2.00000 131 -2.9181 2.00000 132 -2.8766 2.00000 133 -2.8670 2.00000 134 -2.7026 2.00000 135 -2.6827 2.00000 136 -2.6673 2.00000 137 -2.6580 2.00000 138 -2.6239 2.00000 139 -2.5900 2.00000 140 -2.5796 2.00000 141 -2.5321 2.00000 142 -2.4860 2.00000 143 -2.4572 2.00000 144 -2.4454 2.00000 145 -2.3341 2.00000 146 -2.2917 2.00000 147 -2.1663 2.00000 148 -2.0421 2.00000 149 -1.8106 2.00000 150 -1.7998 2.00000 151 -1.7786 2.00000 152 -1.7722 2.00000 153 -1.7596 2.00000 154 -1.7505 2.00000 155 -1.7406 2.00000 156 -1.7294 2.00000 157 -1.6827 2.00000 158 -1.6742 2.00000 159 -1.6522 2.00000 160 -1.6404 2.00000 161 4.8654 0.00000 162 4.9975 0.00000 163 5.2174 0.00000 164 5.5028 0.00000 165 5.6224 0.00000 166 5.7389 0.00000 167 5.8685 0.00000 168 6.0695 0.00000 169 6.2403 0.00000 170 6.3505 0.00000 171 6.4128 0.00000 172 6.7104 0.00000 173 6.7581 0.00000 174 6.8165 0.00000 175 6.9000 0.00000 176 6.9774 0.00000 177 7.0060 0.00000 178 7.0477 0.00000 179 7.1615 0.00000 180 7.1716 0.00000 181 7.2278 0.00000 182 7.2565 0.00000 183 7.2830 0.00000 184 7.3937 0.00000 185 7.4996 0.00000 186 7.5751 0.00000 187 7.6065 0.00000 188 7.6448 0.00000 189 7.7507 0.00000 190 7.7983 0.00000 191 7.8492 0.00000 192 7.9209 0.00000 193 8.0611 0.00000 194 8.1389 0.00000 195 8.2486 0.00000 196 8.3348 0.00000 197 8.3872 0.00000 198 8.4837 0.00000 199 8.5808 0.00000 200 8.6681 0.00000 201 8.8364 0.00000 202 8.9104 0.00000 203 8.9665 0.00000 204 9.0253 0.00000 205 9.0701 0.00000 206 9.1545 0.00000 207 9.3101 0.00000 208 9.3720 0.00000 209 9.4068 0.00000 210 9.5421 0.00000 211 9.5631 0.00000 212 9.6051 0.00000 213 9.6574 0.00000 214 9.8302 0.00000 215 9.9581 0.00000 216 9.9751 0.00000 217 10.0068 0.00000 218 10.0955 0.00000 219 10.1572 0.00000 220 10.1698 0.00000 221 10.2600 0.00000 222 10.2714 0.00000 223 10.3639 0.00000 224 10.4728 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.995 9.598 -0.000 0.000 -0.000 -0.000 0.000 -0.000 9.598 30.564 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 7.052 0.001 -0.000 10.429 0.001 -0.001 0.000 0.000 0.001 7.052 0.001 0.001 10.429 0.001 -0.000 -0.000 -0.000 0.001 7.052 -0.001 0.001 10.430 -0.000 -0.000 10.429 0.001 -0.001 14.556 0.002 -0.001 0.000 0.000 0.001 10.429 0.001 0.002 14.556 0.002 -0.000 -0.000 -0.001 0.001 10.430 -0.001 0.002 14.557 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.001 0.002 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.923 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 -0.002 0.004 0.003 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.110 0.000 0.002 -0.012 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.111 0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.114 -0.000 0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.012 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.013 0.000 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.011 0.003 0.007 -0.012 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011 0.046 -0.012 0.004 0.001 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.012 0.020 0.005 -0.014 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.017 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.017 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2721044 Edisp (eV): -5.52606 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 440.96498 440.96498 440.96498 Ewald -3581.50876 -3025.11484 -3678.77942 0.00000 -0.00000 985.94539 Hartree 2626.91693 2870.47135 2659.42886 -0.00001 0.00001 397.90070 E(xc) -1473.46648 -1470.86500 -1474.14587 0.00029 0.00005 3.46987 Local -3516.63445 -4229.65518 -3503.48412 0.00300 -0.00005 -1218.88223 n-local -853.83325 -857.20543 -855.53105 0.00054 -0.00008 2.19963 augment 214.45982 208.72919 218.15120 -0.00027 -0.00020 -10.79390 Kinetic 6148.26432 6063.77297 6200.99189 0.00051 -0.00009 -161.60988 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.67204 -7.65695 -7.85447 0.00000 0.00000 0.10375 ------------------------------------------------------------------------------------- Total -2.50893 -6.55892 -0.25802 0.00000 0.00000 -1.66665 in kB -4.48909 -11.73553 -0.46165 0.00000 0.00000 -2.98205 external pressure = -5.56 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 895.45 direct lattice vectors reciprocal lattice vectors 10.130214146 0.000000000 0.033245603 0.098665420 -0.137195129 0.014984395 5.065107073 3.644444260 0.016622801 0.000000000 0.274390258 0.000000000 -3.681698338 0.000000000 24.242307350 -0.000135309 0.000000000 0.041229649 length of vectors 10.130268699 6.239996790 24.520284833 0.169652293 0.274390258 0.041229872 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.108E-12 -.819E-13 -.689E-13 0.768E-13 0.570E-12 -.241E-12 -.505E-28 0.000E+00 0.202E-27 -.403E-14 0.925E-13 -.120E-11 0.916E-13 0.167E-12 0.107E-14 -.875E-13 0.589E-12 0.238E-12 0.884E-28 0.000E+00 0.000E+00 0.295E-13 0.254E-13 0.821E-12 0.151E-05 0.141E+01 -.949E-05 -.105E-12 -.134E+01 -.207E-12 -.315E-16 -.249E+00 0.907E-19 0.991E-07 0.330E-02 0.588E-05 -.151E-05 -.141E+01 0.949E-05 0.102E-12 0.134E+01 0.204E-12 0.346E-16 0.249E+00 -.101E-18 -.991E-07 -.330E-02 -.588E-05 -.680E+01 -.196E+01 -.270E+02 0.746E+01 0.149E+01 0.273E+02 -.139E+01 0.329E-01 0.652E+00 0.654E-02 0.413E-02 -.735E-01 0.680E+01 -.196E+01 0.270E+02 -.746E+01 0.149E+01 -.273E+02 0.139E+01 0.329E-01 -.652E+00 -.654E-02 0.413E-02 0.735E-01 0.680E+01 0.196E+01 0.270E+02 -.746E+01 -.149E+01 -.273E+02 0.139E+01 -.329E-01 -.652E+00 -.654E-02 -.413E-02 0.735E-01 -.680E+01 0.196E+01 -.270E+02 0.746E+01 -.149E+01 0.273E+02 -.139E+01 -.329E-01 0.652E+00 0.654E-02 -.413E-02 -.735E-01 0.137E+03 -.155E+03 -.588E+02 -.164E+03 0.183E+03 0.677E+02 0.277E+02 -.279E+02 -.906E+01 0.293E-02 -.205E-01 -.629E-01 -.137E+03 -.155E+03 0.588E+02 0.164E+03 0.183E+03 -.677E+02 -.277E+02 -.279E+02 0.906E+01 -.293E-02 -.205E-01 0.629E-01 -.137E+03 0.155E+03 0.588E+02 0.164E+03 -.183E+03 -.677E+02 -.277E+02 0.279E+02 0.906E+01 -.293E-02 0.205E-01 0.629E-01 0.137E+03 0.155E+03 -.588E+02 -.164E+03 -.183E+03 0.677E+02 0.277E+02 0.279E+02 -.906E+01 0.293E-02 0.205E-01 -.629E-01 -.163E+03 0.488E+01 -.165E+03 0.192E+03 -.582E+01 0.195E+03 -.299E+02 0.984E+00 -.299E+02 -.314E-01 -.854E-02 -.590E-01 0.163E+03 0.488E+01 0.165E+03 -.192E+03 -.582E+01 -.195E+03 0.299E+02 0.984E+00 0.299E+02 0.314E-01 -.854E-02 0.590E-01 0.163E+03 -.488E+01 0.165E+03 -.192E+03 0.582E+01 -.195E+03 0.299E+02 -.984E+00 0.299E+02 0.314E-01 0.854E-02 0.590E-01 -.163E+03 -.488E+01 -.165E+03 0.192E+03 0.582E+01 0.195E+03 -.299E+02 -.984E+00 -.299E+02 -.314E-01 0.854E-02 -.590E-01 -.111E+03 -.597E+02 0.207E+03 0.128E+03 0.687E+02 -.245E+03 -.171E+02 -.887E+01 0.385E+02 -.184E-01 -.722E-02 -.148E-01 0.111E+03 -.597E+02 -.207E+03 -.128E+03 0.687E+02 0.245E+03 0.171E+02 -.887E+01 -.385E+02 0.184E-01 -.722E-02 0.148E-01 0.111E+03 0.597E+02 -.207E+03 -.128E+03 -.687E+02 0.245E+03 0.171E+02 0.887E+01 -.385E+02 0.184E-01 0.722E-02 0.148E-01 -.111E+03 0.597E+02 0.207E+03 0.128E+03 -.687E+02 -.245E+03 -.171E+02 0.887E+01 0.385E+02 -.184E-01 0.722E-02 -.148E-01 0.101E+03 0.207E+03 -.135E+02 -.120E+03 -.243E+03 0.127E+02 0.197E+02 0.362E+02 0.853E+00 0.147E-01 0.325E-01 -.688E-01 -.101E+03 0.207E+03 0.135E+02 0.120E+03 -.243E+03 -.127E+02 -.197E+02 0.362E+02 -.853E+00 -.147E-01 0.325E-01 0.688E-01 -.101E+03 -.207E+03 0.135E+02 0.120E+03 0.243E+03 -.127E+02 -.197E+02 -.362E+02 -.853E+00 -.147E-01 -.325E-01 0.688E-01 0.101E+03 -.207E+03 -.135E+02 -.120E+03 0.243E+03 0.127E+02 0.197E+02 -.362E+02 0.853E+00 0.147E-01 -.325E-01 -.688E-01 -.304E+02 -.324E+02 0.372E+02 0.344E+02 0.190E+02 -.703E+02 -.422E+01 0.134E+02 0.325E+02 0.464E-01 0.232E-01 0.148E-01 0.304E+02 -.324E+02 -.372E+02 -.344E+02 0.190E+02 0.703E+02 0.422E+01 0.134E+02 -.325E+02 -.464E-01 0.232E-01 -.148E-01 0.304E+02 0.324E+02 -.372E+02 -.344E+02 -.190E+02 0.703E+02 0.422E+01 -.134E+02 -.325E+02 -.464E-01 -.232E-01 -.148E-01 -.304E+02 0.324E+02 0.372E+02 0.344E+02 -.190E+02 -.703E+02 -.422E+01 -.134E+02 0.325E+02 0.464E-01 -.232E-01 0.148E-01 0.397E+02 -.210E+02 -.848E+01 -.539E+02 0.529E+02 -.241E+01 0.140E+02 -.313E+02 0.105E+02 0.241E-01 -.267E-01 -.576E-02 -.397E+02 -.210E+02 0.848E+01 0.539E+02 0.529E+02 0.241E+01 -.140E+02 -.313E+02 -.105E+02 -.241E-01 -.267E-01 0.576E-02 -.397E+02 0.210E+02 0.848E+01 0.539E+02 -.529E+02 0.241E+01 -.140E+02 0.313E+02 -.105E+02 -.241E-01 0.267E-01 0.576E-02 0.397E+02 0.210E+02 -.848E+01 -.539E+02 -.529E+02 -.241E+01 0.140E+02 0.313E+02 0.105E+02 0.241E-01 0.267E-01 -.576E-02 0.889E+01 0.458E+02 -.283E+02 0.202E+02 -.659E+02 0.268E+02 -.291E+02 0.194E+02 0.417E+00 -.310E-01 0.414E-01 0.273E-01 -.889E+01 0.458E+02 0.283E+02 -.202E+02 -.659E+02 -.268E+02 0.291E+02 0.194E+02 -.417E+00 0.310E-01 0.414E-01 -.273E-01 -.889E+01 -.458E+02 0.283E+02 -.202E+02 0.659E+02 -.268E+02 0.291E+02 -.194E+02 -.417E+00 0.310E-01 -.414E-01 -.273E-01 0.889E+01 -.458E+02 -.283E+02 0.202E+02 0.659E+02 0.268E+02 -.291E+02 -.194E+02 0.417E+00 -.310E-01 -.414E-01 0.273E-01 0.917E+01 -.852E+01 0.446E+02 -.414E+01 -.434E-01 -.794E+02 -.496E+01 0.894E+01 0.348E+02 -.391E-01 0.320E-01 0.508E-01 -.917E+01 -.852E+01 -.446E+02 0.414E+01 -.434E-01 0.794E+02 0.496E+01 0.894E+01 -.348E+02 0.391E-01 0.320E-01 -.507E-01 -.917E+01 0.852E+01 -.446E+02 0.414E+01 0.434E-01 0.794E+02 0.496E+01 -.894E+01 -.348E+02 0.391E-01 -.320E-01 -.508E-01 0.917E+01 0.852E+01 0.446E+02 -.414E+01 0.434E-01 -.794E+02 -.496E+01 -.894E+01 0.348E+02 -.391E-01 -.320E-01 0.507E-01 0.534E+01 -.172E+02 -.684E+01 0.122E+02 0.484E+02 0.812E+01 -.165E+02 -.302E+02 -.123E+01 -.425E-01 -.468E-01 0.371E-01 -.534E+01 -.172E+02 0.684E+01 -.122E+02 0.484E+02 -.812E+01 0.165E+02 -.302E+02 0.123E+01 0.425E-01 -.468E-01 -.371E-01 -.534E+01 0.172E+02 0.684E+01 -.122E+02 -.484E+02 -.812E+01 0.165E+02 0.302E+02 0.123E+01 0.425E-01 0.468E-01 -.371E-01 0.534E+01 0.172E+02 -.684E+01 0.122E+02 -.484E+02 0.812E+01 -.165E+02 0.302E+02 -.123E+01 -.425E-01 0.468E-01 0.371E-01 0.153E+02 -.448E+01 -.569E+01 -.950E+01 0.577E+01 0.386E+02 -.578E+01 -.183E+01 -.325E+02 -.190E-01 0.278E-01 -.797E-01 -.153E+02 -.448E+01 0.569E+01 0.950E+01 0.577E+01 -.386E+02 0.578E+01 -.183E+01 0.325E+02 0.190E-01 0.278E-01 0.797E-01 -.153E+02 0.448E+01 0.569E+01 0.950E+01 -.577E+01 -.386E+02 0.578E+01 0.183E+01 0.325E+02 0.190E-01 -.278E-01 0.797E-01 0.153E+02 0.448E+01 -.569E+01 -.950E+01 -.577E+01 0.386E+02 -.578E+01 0.183E+01 -.325E+02 -.190E-01 -.278E-01 -.797E-01 -.345E+02 0.206E+01 -.499E+02 0.397E+02 -.418E+01 0.572E+02 -.477E+01 0.203E+01 -.663E+01 -.115E-02 -.470E-03 -.140E-01 0.345E+02 0.206E+01 0.499E+02 -.397E+02 -.418E+01 -.572E+02 0.477E+01 0.203E+01 0.663E+01 0.115E-02 -.470E-03 0.140E-01 0.345E+02 -.206E+01 0.499E+02 -.397E+02 0.418E+01 -.572E+02 0.477E+01 -.203E+01 0.663E+01 0.115E-02 0.470E-03 0.140E-01 -.345E+02 -.206E+01 -.499E+02 0.397E+02 0.418E+01 0.572E+02 -.477E+01 -.203E+01 -.663E+01 -.115E-02 0.470E-03 -.140E-01 0.230E+02 -.538E+02 -.808E+01 -.279E+02 0.604E+02 0.976E+01 0.470E+01 -.640E+01 -.153E+01 0.347E-03 -.117E-02 -.713E-02 -.230E+02 -.538E+02 0.808E+01 0.279E+02 0.604E+02 -.976E+01 -.470E+01 -.640E+01 0.153E+01 -.347E-03 -.117E-02 0.713E-02 -.230E+02 0.538E+02 0.808E+01 0.279E+02 -.604E+02 -.976E+01 -.470E+01 0.640E+01 0.153E+01 -.347E-03 0.117E-02 0.713E-02 0.230E+02 0.538E+02 -.808E+01 -.279E+02 -.604E+02 0.976E+01 0.470E+01 0.640E+01 -.153E+01 0.347E-03 0.117E-02 -.713E-02 0.276E+02 0.515E+02 0.612E+01 -.319E+02 -.592E+02 -.648E+01 0.405E+01 0.720E+01 0.430E+00 -.581E-03 -.123E-03 -.820E-02 -.276E+02 0.515E+02 -.612E+01 0.319E+02 -.592E+02 0.648E+01 -.405E+01 0.720E+01 -.430E+00 0.581E-03 -.123E-03 0.820E-02 -.276E+02 -.515E+02 -.612E+01 0.319E+02 0.592E+02 0.648E+01 -.405E+01 -.720E+01 -.430E+00 0.581E-03 0.123E-03 0.820E-02 0.276E+02 -.515E+02 0.612E+01 -.319E+02 0.592E+02 -.648E+01 0.405E+01 -.720E+01 0.430E+00 -.581E-03 0.123E-03 -.820E-02 -.424E+02 0.132E+02 -.367E+02 0.500E+02 -.143E+02 0.417E+02 -.702E+01 0.870E+00 -.452E+01 -.335E-02 0.262E-02 -.124E-01 0.424E+02 0.132E+02 0.367E+02 -.500E+02 -.143E+02 -.417E+02 0.702E+01 0.870E+00 0.452E+01 0.335E-02 0.262E-02 0.124E-01 0.424E+02 -.132E+02 0.367E+02 -.500E+02 0.143E+02 -.417E+02 0.702E+01 -.870E+00 0.452E+01 0.335E-02 -.262E-02 0.124E-01 -.424E+02 -.132E+02 -.367E+02 0.500E+02 0.143E+02 0.417E+02 -.702E+01 -.870E+00 -.452E+01 -.335E-02 -.262E-02 -.124E-01 0.207E+02 -.352E+02 -.457E+02 -.230E+02 0.417E+02 0.529E+02 0.187E+01 -.583E+01 -.634E+01 0.250E-02 -.159E-02 -.119E-01 -.207E+02 -.352E+02 0.457E+02 0.230E+02 0.417E+02 -.529E+02 -.187E+01 -.583E+01 0.634E+01 -.250E-02 -.159E-02 0.119E-01 -.207E+02 0.352E+02 0.457E+02 0.230E+02 -.417E+02 -.529E+02 -.187E+01 0.583E+01 0.634E+01 -.250E-02 0.159E-02 0.119E-01 0.207E+02 0.352E+02 -.457E+02 -.230E+02 -.417E+02 0.529E+02 0.187E+01 0.583E+01 -.634E+01 0.250E-02 0.159E-02 -.119E-01 0.551E+02 0.164E+02 0.288E+02 -.609E+02 -.176E+02 -.336E+02 0.596E+01 0.144E+01 0.506E+01 -.122E-02 -.399E-03 0.120E-03 -.551E+02 0.164E+02 -.288E+02 0.609E+02 -.176E+02 0.336E+02 -.596E+01 0.144E+01 -.506E+01 0.122E-02 -.399E-03 -.120E-03 -.551E+02 -.164E+02 -.288E+02 0.609E+02 0.176E+02 0.336E+02 -.596E+01 -.144E+01 -.506E+01 0.122E-02 0.399E-03 -.120E-03 0.551E+02 -.164E+02 0.288E+02 -.609E+02 0.176E+02 -.336E+02 0.596E+01 -.144E+01 0.506E+01 -.122E-02 0.399E-03 0.120E-03 0.396E+02 0.267E+02 -.381E+02 -.451E+02 -.298E+02 0.437E+02 0.530E+01 0.309E+01 -.528E+01 0.147E-02 0.246E-02 0.376E-02 -.396E+02 0.267E+02 0.381E+02 0.451E+02 -.298E+02 -.437E+02 -.530E+01 0.309E+01 0.528E+01 -.147E-02 0.246E-02 -.375E-02 -.396E+02 -.267E+02 0.381E+02 0.451E+02 0.298E+02 -.437E+02 -.530E+01 -.309E+01 0.528E+01 -.147E-02 -.246E-02 -.376E-02 0.396E+02 -.267E+02 -.381E+02 -.451E+02 0.298E+02 0.437E+02 0.530E+01 -.309E+01 -.528E+01 0.147E-02 -.246E-02 0.375E-02 -.199E+02 -.485E+02 -.189E+02 0.230E+02 0.544E+02 0.222E+02 -.315E+01 -.603E+01 -.321E+01 -.620E-03 -.180E-02 0.306E-02 0.199E+02 -.485E+02 0.189E+02 -.230E+02 0.544E+02 -.222E+02 0.315E+01 -.603E+01 0.321E+01 0.620E-03 -.180E-02 -.305E-02 0.199E+02 0.485E+02 0.189E+02 -.230E+02 -.544E+02 -.222E+02 0.315E+01 0.603E+01 0.321E+01 0.620E-03 0.180E-02 -.306E-02 -.199E+02 0.485E+02 -.189E+02 0.230E+02 -.544E+02 0.222E+02 -.315E+01 0.603E+01 -.321E+01 -.620E-03 0.180E-02 0.305E-02 -.169E+02 0.521E+02 -.237E+02 0.202E+02 -.595E+02 0.278E+02 -.318E+01 0.675E+01 -.372E+01 -.935E-03 0.795E-03 0.311E-02 0.169E+02 0.521E+02 0.237E+02 -.202E+02 -.595E+02 -.278E+02 0.318E+01 0.675E+01 0.372E+01 0.935E-03 0.795E-03 -.311E-02 0.169E+02 -.521E+02 0.237E+02 -.202E+02 0.595E+02 -.278E+02 0.318E+01 -.675E+01 0.372E+01 0.935E-03 -.795E-03 -.311E-02 -.169E+02 -.521E+02 -.237E+02 0.202E+02 0.595E+02 0.278E+02 -.318E+01 -.675E+01 -.372E+01 -.935E-03 -.795E-03 0.311E-02 0.669E+02 0.114E+02 0.227E+02 -.764E+02 -.131E+02 -.263E+02 0.832E+01 0.140E+01 0.320E+01 0.516E-03 -.791E-03 0.183E-02 -.669E+02 0.114E+02 -.227E+02 0.764E+02 -.131E+02 0.263E+02 -.832E+01 0.140E+01 -.320E+01 -.516E-03 -.791E-03 -.182E-02 -.669E+02 -.114E+02 -.227E+02 0.764E+02 0.131E+02 0.263E+02 -.832E+01 -.140E+01 -.320E+01 -.516E-03 0.791E-03 -.183E-02 0.669E+02 -.114E+02 0.227E+02 -.764E+02 0.131E+02 -.263E+02 0.832E+01 -.140E+01 0.320E+01 0.516E-03 0.791E-03 0.182E-02 0.125E+02 0.446E+02 0.351E+02 -.139E+02 -.514E+02 -.391E+02 0.138E+01 0.689E+01 0.381E+01 0.683E-03 0.788E-03 -.816E-02 -.125E+02 0.446E+02 -.351E+02 0.139E+02 -.514E+02 0.391E+02 -.138E+01 0.689E+01 -.381E+01 -.683E-03 0.789E-03 0.817E-02 -.125E+02 -.446E+02 -.351E+02 0.139E+02 0.514E+02 0.391E+02 -.138E+01 -.689E+01 -.381E+01 -.683E-03 -.788E-03 0.816E-02 0.125E+02 -.446E+02 0.351E+02 -.139E+02 0.514E+02 -.391E+02 0.138E+01 -.689E+01 0.381E+01 0.683E-03 -.789E-03 -.817E-02 0.115E+02 -.433E+02 0.397E+02 -.126E+02 0.504E+02 -.450E+02 0.106E+01 -.675E+01 0.477E+01 0.275E-02 -.230E-02 -.558E-02 -.115E+02 -.433E+02 -.397E+02 0.126E+02 0.504E+02 0.450E+02 -.106E+01 -.675E+01 -.477E+01 -.275E-02 -.231E-02 0.558E-02 -.115E+02 0.433E+02 -.397E+02 0.126E+02 -.504E+02 0.450E+02 -.106E+01 0.675E+01 -.477E+01 -.275E-02 0.230E-02 0.558E-02 0.115E+02 0.433E+02 0.397E+02 -.126E+02 -.504E+02 -.450E+02 0.106E+01 0.675E+01 0.477E+01 0.275E-02 0.231E-02 -.558E-02 ----------------------------------------------------------------------------------------------- 0.178E-10 0.446E-10 -.482E-11 0.444E-13 0.497E-13 -.128E-12 0.142E-13 -.124E-13 -.142E-13 -.110E-11 -.572E-12 0.331E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -1.84085 0.00000 12.12115 0.000000 0.000000 -0.000000 4.14468 3.22844 6.07720 -0.000000 -0.194065 -0.000000 7.36894 0.41600 18.21498 0.000000 0.194065 -0.000000 8.36198 3.25985 3.00776 -0.737563 -0.424471 0.821948 10.05760 3.25985 9.17989 0.737563 -0.424471 -0.821948 3.15165 0.38459 21.28442 0.737563 0.424471 -0.821948 1.45602 0.38459 15.11229 -0.737563 0.424471 0.821948 2.27226 0.69232 3.31715 0.567238 -0.454151 -0.170399 6.01710 0.69232 8.83725 -0.567238 -0.454151 0.170399 9.24136 2.95212 20.97502 -0.567238 0.454151 0.170399 5.49652 2.95212 15.45493 0.567238 0.454151 -0.170399 9.40964 3.21086 4.07686 -0.341814 0.033976 -0.303654 9.00994 3.21086 8.11078 0.341814 0.033976 0.303654 2.10399 0.43358 20.21531 0.341814 -0.033976 0.303654 2.50368 0.43358 16.18139 -0.341814 -0.033976 -0.303654 8.98382 3.56397 1.68387 0.107142 0.098839 -0.260063 9.43576 3.56397 10.50377 -0.107142 0.098839 0.260063 2.52980 0.08047 22.60830 -0.107142 -0.098839 0.260063 2.07787 0.08047 13.78840 0.107142 -0.098839 -0.260063 7.65042 1.91950 2.91225 0.424382 0.788823 -0.064216 10.76916 1.91950 9.27539 -0.424382 0.788823 0.064216 3.86321 1.72494 21.37992 -0.424382 -0.788823 0.064216 0.74446 1.72494 15.01679 0.424382 -0.788823 -0.064216 10.86885 1.55992 1.15204 -0.260273 0.050720 -0.628891 7.55073 1.55992 11.03561 0.260273 0.050720 0.628891 0.64478 2.08453 23.14014 0.260273 -0.050720 0.628891 3.96289 2.08453 13.25657 -0.260273 -0.050720 -0.628891 5.17433 2.40423 1.66748 -0.201616 0.573445 -0.337334 3.11503 2.40423 10.48692 0.201616 0.573445 0.337334 6.33929 1.24022 22.62469 0.201616 -0.573445 0.337334 8.39859 1.24022 13.80526 -0.201616 -0.573445 -0.337334 8.18055 0.34876 0.55974 -0.025582 -0.731760 -1.038758 0.10882 0.34876 11.59466 0.025582 -0.731760 1.038758 -1.73203 -0.34876 23.71582 0.025582 0.731760 1.038758 6.33970 -0.34876 12.68089 -0.025582 0.731760 -1.038758 7.93703 1.05783 6.78813 0.045163 0.401933 0.008197 10.48255 1.05783 5.39952 -0.045163 0.401933 -0.008197 3.57659 2.58661 17.50405 -0.045163 -0.401933 -0.008197 1.03107 2.58661 18.89266 0.045163 -0.401933 0.008197 2.86214 1.79194 6.84290 1.029312 0.875778 0.091551 5.42723 1.79194 5.31149 -1.029312 0.875778 -0.091551 8.65149 1.85250 17.44927 -1.029312 -0.875778 -0.091551 6.08640 1.85250 18.98068 1.029312 -0.875778 0.091551 13.10623 3.22307 4.43327 -0.008197 -0.521897 0.306358 5.31335 3.22307 7.75438 0.008197 -0.521897 -0.306358 -1.59261 0.42137 19.85891 0.008197 0.521897 -0.306358 6.20028 0.42137 16.53780 -0.008197 0.521897 0.306358 1.27608 1.33904 1.89585 0.407500 -0.123284 0.670301 7.01329 1.33904 10.25855 -0.407500 -0.123284 -0.670301 0.10733 2.30541 22.36308 -0.407500 0.123284 -0.670301 4.50034 2.30541 14.03363 0.407500 0.123284 0.670301 10.30375 2.33293 1.36232 -0.191507 0.182360 0.119399 8.11583 2.33293 10.82533 0.191507 0.182360 -0.119399 1.20987 1.31151 22.92986 0.191507 -0.182360 -0.119399 3.39779 1.31151 13.46685 -0.191507 -0.182360 0.119399 4.71589 1.54556 1.62706 -0.279471 -0.517128 0.027109 3.57347 1.54556 10.52734 0.279471 -0.517128 -0.027109 6.79773 2.09889 22.66512 0.279471 0.517128 -0.027109 7.94015 2.09889 13.76484 -0.279471 0.517128 0.027109 5.98617 2.28416 2.18622 0.541208 -0.228899 0.394111 2.30320 2.28416 9.96818 -0.541208 -0.228899 -0.394111 5.52745 1.36028 22.10595 -0.541208 0.228899 -0.394111 9.21043 1.36028 14.32400 0.541208 0.228899 0.394111 7.95449 0.98986 1.23592 -0.468192 0.718185 0.836908 0.33487 0.98986 10.91848 0.468192 0.718185 -0.836908 3.55913 2.65459 23.05626 0.468192 -0.718185 -0.836908 11.17875 2.65459 13.37369 -0.468192 -0.718185 0.836908 7.42608 0.19342 -0.05938 0.158527 0.175257 0.263901 0.86328 0.19342 12.21377 -0.158527 0.175257 -0.263901 7.76924 3.45103 0.10924 -0.158527 -0.175257 -0.263901 10.65034 3.45103 12.07840 0.158527 -0.175257 0.263901 7.29934 0.69399 7.44192 -0.191316 0.025069 0.321397 0.99003 0.69399 4.71248 0.191316 0.025069 -0.321397 4.21428 2.95046 16.85025 0.191316 -0.025069 -0.321397 10.52360 2.95046 19.57970 -0.191316 -0.025069 0.321397 8.34821 1.85251 7.23378 -0.054166 -0.126891 0.057291 10.07137 1.85251 4.95386 0.054166 -0.126891 -0.057291 3.16541 1.79193 17.05839 0.054166 0.126891 -0.057291 1.44226 1.79193 19.33831 -0.054166 0.126891 0.057291 3.21531 0.99207 7.27020 0.132526 -0.607913 0.385258 5.07406 0.99207 4.88420 -0.132526 -0.607913 -0.385258 8.29832 2.65238 17.02197 -0.132526 0.607913 -0.385258 6.43956 2.65238 19.40798 0.132526 0.607913 0.385258 1.98525 1.62471 6.50770 -1.189913 -0.377659 -0.440448 6.30411 1.62471 5.64670 1.189913 -0.377659 0.440448 -0.60184 2.01973 17.75123 1.189913 0.377659 0.440448 5.20951 2.01973 18.64547 -1.189913 0.377659 -0.440448 2.80412 2.38611 3.91007 -0.021983 0.042197 -0.160742 5.48524 2.38611 8.24433 0.021983 0.042197 0.160742 -1.42071 1.25834 20.34886 0.021983 -0.042197 0.160742 6.02838 1.25834 16.04785 -0.021983 -0.042197 -0.160742 7.91511 0.35367 3.84064 -0.040365 0.402373 -0.420157 0.37425 0.35367 8.31376 0.040365 0.402373 0.420157 3.59851 3.29077 20.45153 0.040365 -0.402373 0.420157 11.13937 3.29077 15.97842 -0.040365 -0.402373 -0.420157 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.7219295869 eV energy without entropy= -510.7219295869 energy(sigma->0) = -510.72192959 d Force = 0.1399003E+01[-0.602E+00, 0.340E+01] d Energy = 0.1373414E+01 0.256E-01 d Force = 0.1096761E+02[ 0.632E+01, 0.156E+02] d Ewald =-0.2560419E+02 0.366E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.373414 1 .order -1.404950 -3.454126 0.644227 (g-gl).g = 0.501E+01 g.g = 0.491E+01 gl.gl = 0.151E+02 g(Force) = 0.484E+01 g(Stress)= 0.734E-01 ortho =-0.231E+00 gamma = 0.33238 trial = 0.71416 opt step = 0.59739 (harmonic = 0.60190) maximal distance =0.04277725 next E = -510.774735 (d E = -1.42622) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4120184E-01 (-0.1287829E+01) number of electron 319.9999976 magnetization augmentation part 24.4761678 magnetization free energy = -0.505237459852E+03 energy without entropy= -0.505237459852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.4078170E-02 (-0.2659766E-01) number of electron 319.9999976 magnetization augmentation part 24.5260157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0372 1.0372 free energy = -0.505241538022E+03 energy without entropy= -0.505241538022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2736975E-02 (-0.5553932E-03) number of electron 319.9999976 magnetization augmentation part 24.5243166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 1.0573 2.0243 free energy = -0.505238801046E+03 energy without entropy= -0.505238801046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.6776135E-03 (-0.5000980E-03) number of electron 319.9999976 magnetization augmentation part 24.5243166 magnetization free energy = -0.505238123433E+03 energy without entropy= -0.505238123433E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2154 2 -39.2154 3 -39.4270 4 -39.4270 5 -95.7273 6 -95.7273 7 -95.7273 8 -95.7273 9 -75.3330 10 -75.3330 11 -75.3330 12 -75.3330 13 -75.3060 14 -75.3060 15 -75.3060 16 -75.3060 17 -75.4228 18 -75.4228 19 -75.4228 20 -75.4228 21 -75.2598 22 -75.2598 23 -75.2598 24 -75.2598 25 -75.7118 26 -75.7118 27 -75.7118 28 -75.7118 29 -75.5179 30 -75.5179 31 -75.5179 32 -75.5179 33 -75.8155 34 -75.8155 35 -75.8155 36 -75.8155 37 -76.0272 38 -76.0272 39 -76.0272 40 -76.0272 41 -75.8648 42 -75.8648 43 -75.8648 44 -75.8648 45 -75.7543 46 -75.7543 47 -75.7543 48 -75.7543 49 -39.3611 50 -39.3611 51 -39.3611 52 -39.3611 53 -39.3292 54 -39.3292 55 -39.3292 56 -39.3292 57 -39.1573 58 -39.1573 59 -39.1573 60 -39.1573 61 -39.2129 62 -39.2130 63 -39.2129 64 -39.2130 65 -39.6026 66 -39.6026 67 -39.6026 68 -39.6026 69 -39.3744 70 -39.3744 71 -39.3744 72 -39.3744 73 -39.4979 74 -39.4980 75 -39.4979 76 -39.4980 77 -39.1951 78 -39.1951 79 -39.1951 80 -39.1951 81 -39.3677 82 -39.3677 83 -39.3677 84 -39.3677 85 -39.8656 86 -39.8656 87 -39.8656 88 -39.8656 89 -39.2806 90 -39.2806 91 -39.2806 92 -39.2806 93 -39.2981 94 -39.2981 95 -39.2981 96 -39.2981 E-fermi : -1.2865 XC(G=0): -8.1410 alpha+bet : -6.5152 Fermi energy: -1.2864876306 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8634 2.00000 2 -23.8623 2.00000 3 -23.8611 2.00000 4 -23.8600 2.00000 5 -20.9612 2.00000 6 -20.9593 2.00000 7 -20.7478 2.00000 8 -20.7385 2.00000 9 -20.6604 2.00000 10 -20.6603 2.00000 11 -20.6107 2.00000 12 -20.5985 2.00000 13 -20.5641 2.00000 14 -20.5638 2.00000 15 -20.5055 2.00000 16 -20.5033 2.00000 17 -20.4702 2.00000 18 -20.4675 2.00000 19 -20.4194 2.00000 20 -20.4101 2.00000 21 -20.3997 2.00000 22 -20.3966 2.00000 23 -20.3747 2.00000 24 -20.3744 2.00000 25 -20.3190 2.00000 26 -20.3169 2.00000 27 -20.2564 2.00000 28 -20.2559 2.00000 29 -19.8096 2.00000 30 -19.8002 2.00000 31 -19.7997 2.00000 32 -19.7903 2.00000 33 -19.7057 2.00000 34 -19.7045 2.00000 35 -19.7026 2.00000 36 -19.7016 2.00000 37 -19.6084 2.00000 38 -19.6078 2.00000 39 -19.6063 2.00000 40 -19.6053 2.00000 41 -9.9913 2.00000 42 -9.9582 2.00000 43 -9.9435 2.00000 44 -9.9085 2.00000 45 -8.9760 2.00000 46 -8.9455 2.00000 47 -8.9236 2.00000 48 -8.8921 2.00000 49 -8.8270 2.00000 50 -8.8249 2.00000 51 -8.7561 2.00000 52 -8.7485 2.00000 53 -8.7166 2.00000 54 -8.6993 2.00000 55 -8.6503 2.00000 56 -8.6305 2.00000 57 -8.6304 2.00000 58 -8.5851 2.00000 59 -8.5266 2.00000 60 -8.5234 2.00000 61 -8.4106 2.00000 62 -8.4054 2.00000 63 -8.3040 2.00000 64 -8.3014 2.00000 65 -8.2666 2.00000 66 -8.2581 2.00000 67 -8.1713 2.00000 68 -8.1677 2.00000 69 -7.2106 2.00000 70 -7.1900 2.00000 71 -7.1803 2.00000 72 -7.1676 2.00000 73 -7.0584 2.00000 74 -7.0027 2.00000 75 -6.9331 2.00000 76 -6.8651 2.00000 77 -6.8110 2.00000 78 -6.7939 2.00000 79 -6.6736 2.00000 80 -6.6421 2.00000 81 -6.4103 2.00000 82 -6.4011 2.00000 83 -6.3930 2.00000 84 -6.3690 2.00000 85 -5.7375 2.00000 86 -5.6990 2.00000 87 -5.5941 2.00000 88 -5.5537 2.00000 89 -5.4630 2.00000 90 -5.4622 2.00000 91 -5.2749 2.00000 92 -5.2246 2.00000 93 -5.2181 2.00000 94 -5.1775 2.00000 95 -4.9722 2.00000 96 -4.9601 2.00000 97 -4.9568 2.00000 98 -4.9364 2.00000 99 -4.8930 2.00000 100 -4.8272 2.00000 101 -4.8130 2.00000 102 -4.7234 2.00000 103 -4.7211 2.00000 104 -4.6514 2.00000 105 -3.8770 2.00000 106 -3.8481 2.00000 107 -3.8260 2.00000 108 -3.8187 2.00000 109 -3.8053 2.00000 110 -3.7931 2.00000 111 -3.7636 2.00000 112 -3.7355 2.00000 113 -3.7018 2.00000 114 -3.6791 2.00000 115 -3.6049 2.00000 116 -3.5588 2.00000 117 -3.4997 2.00000 118 -3.4957 2.00000 119 -3.4631 2.00000 120 -3.4446 2.00000 121 -3.4422 2.00000 122 -3.4388 2.00000 123 -3.3972 2.00000 124 -3.3950 2.00000 125 -3.3662 2.00000 126 -3.3534 2.00000 127 -3.2715 2.00000 128 -3.2654 2.00000 129 -3.1780 2.00000 130 -3.1745 2.00000 131 -2.8015 2.00000 132 -2.7966 2.00000 133 -2.7612 2.00000 134 -2.7510 2.00000 135 -2.7474 2.00000 136 -2.7443 2.00000 137 -2.5784 2.00000 138 -2.5525 2.00000 139 -2.5460 2.00000 140 -2.5261 2.00000 141 -2.4580 2.00000 142 -2.4452 2.00000 143 -2.4407 2.00000 144 -2.4338 2.00000 145 -2.2702 2.00000 146 -2.2477 2.00000 147 -2.1057 2.00000 148 -2.0915 2.00000 149 -1.7813 2.00000 150 -1.7725 2.00000 151 -1.7710 2.00000 152 -1.7641 2.00000 153 -1.7327 2.00000 154 -1.7153 2.00000 155 -1.7125 2.00000 156 -1.7105 2.00000 157 -1.6915 2.00000 158 -1.6713 2.00000 159 -1.6581 2.00000 160 -1.6266 2.00000 161 3.4863 0.00000 162 3.9076 0.00000 163 3.9441 0.00000 164 4.7869 0.00000 165 5.2312 0.00000 166 5.9669 0.00000 167 6.3275 0.00000 168 6.5479 0.00000 169 6.6094 0.00000 170 6.7506 0.00000 171 6.7621 0.00000 172 6.8859 0.00000 173 6.9142 0.00000 174 6.9212 0.00000 175 7.0292 0.00000 176 7.0493 0.00000 177 7.1075 0.00000 178 7.1496 0.00000 179 7.3241 0.00000 180 7.3648 0.00000 181 7.4181 0.00000 182 7.4692 0.00000 183 7.5748 0.00000 184 7.6074 0.00000 185 7.7509 0.00000 186 7.7874 0.00000 187 7.8423 0.00000 188 7.9868 0.00000 189 8.1083 0.00000 190 8.1408 0.00000 191 8.2477 0.00000 192 8.2749 0.00000 193 8.2902 0.00000 194 8.3535 0.00000 195 8.4681 0.00000 196 8.4696 0.00000 197 8.5809 0.00000 198 8.6915 0.00000 199 8.7449 0.00000 200 8.8467 0.00000 201 8.8521 0.00000 202 8.9145 0.00000 203 8.9789 0.00000 204 8.9977 0.00000 205 9.0885 0.00000 206 9.1691 0.00000 207 9.2500 0.00000 208 9.3124 0.00000 209 9.3217 0.00000 210 9.3731 0.00000 211 9.4317 0.00000 212 9.4326 0.00000 213 9.5609 0.00000 214 9.7510 0.00000 215 9.8696 0.00000 216 9.8743 0.00000 217 9.8835 0.00000 218 10.0135 0.00000 219 10.0169 0.00000 220 10.0183 0.00000 221 10.1455 0.00000 222 10.1617 0.00000 223 10.2354 0.00000 224 10.3315 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8582 2.00000 2 -23.8575 2.00000 3 -23.8567 2.00000 4 -23.8554 2.00000 5 -20.9131 2.00000 6 -20.9127 2.00000 7 -20.7470 2.00000 8 -20.7423 2.00000 9 -20.7116 2.00000 10 -20.7000 2.00000 11 -20.6060 2.00000 12 -20.6015 2.00000 13 -20.5741 2.00000 14 -20.5688 2.00000 15 -20.5477 2.00000 16 -20.5414 2.00000 17 -20.5018 2.00000 18 -20.4619 2.00000 19 -20.4337 2.00000 20 -20.4232 2.00000 21 -20.4086 2.00000 22 -20.4021 2.00000 23 -20.3851 2.00000 24 -20.3781 2.00000 25 -20.3458 2.00000 26 -20.3217 2.00000 27 -20.3103 2.00000 28 -20.2822 2.00000 29 -19.8006 2.00000 30 -19.7951 2.00000 31 -19.7914 2.00000 32 -19.7805 2.00000 33 -19.6969 2.00000 34 -19.6936 2.00000 35 -19.6745 2.00000 36 -19.6688 2.00000 37 -19.5713 2.00000 38 -19.5681 2.00000 39 -19.5551 2.00000 40 -19.5531 2.00000 41 -10.1724 2.00000 42 -10.1252 2.00000 43 -10.1019 2.00000 44 -10.0453 2.00000 45 -8.9423 2.00000 46 -8.9161 2.00000 47 -8.8586 2.00000 48 -8.8373 2.00000 49 -8.8333 2.00000 50 -8.7815 2.00000 51 -8.7384 2.00000 52 -8.6802 2.00000 53 -8.6586 2.00000 54 -8.6209 2.00000 55 -8.5991 2.00000 56 -8.5659 2.00000 57 -8.5241 2.00000 58 -8.5128 2.00000 59 -8.4943 2.00000 60 -8.4771 2.00000 61 -8.4322 2.00000 62 -8.4083 2.00000 63 -8.3569 2.00000 64 -8.2840 2.00000 65 -8.2344 2.00000 66 -8.1632 2.00000 67 -8.1522 2.00000 68 -8.1086 2.00000 69 -7.1514 2.00000 70 -7.1461 2.00000 71 -7.0679 2.00000 72 -7.0539 2.00000 73 -6.9494 2.00000 74 -6.9416 2.00000 75 -6.9097 2.00000 76 -6.8818 2.00000 77 -6.7838 2.00000 78 -6.7676 2.00000 79 -6.7247 2.00000 80 -6.7151 2.00000 81 -6.5541 2.00000 82 -6.5478 2.00000 83 -6.4513 2.00000 84 -6.4269 2.00000 85 -5.6988 2.00000 86 -5.6870 2.00000 87 -5.6144 2.00000 88 -5.4939 2.00000 89 -5.3970 2.00000 90 -5.3685 2.00000 91 -5.2968 2.00000 92 -5.2588 2.00000 93 -5.2531 2.00000 94 -5.1863 2.00000 95 -5.0276 2.00000 96 -5.0029 2.00000 97 -4.9628 2.00000 98 -4.9482 2.00000 99 -4.9064 2.00000 100 -4.8812 2.00000 101 -4.7940 2.00000 102 -4.7728 2.00000 103 -4.7330 2.00000 104 -4.7248 2.00000 105 -3.9703 2.00000 106 -3.9406 2.00000 107 -3.9108 2.00000 108 -3.8821 2.00000 109 -3.8587 2.00000 110 -3.8144 2.00000 111 -3.7980 2.00000 112 -3.7637 2.00000 113 -3.7054 2.00000 114 -3.6552 2.00000 115 -3.6189 2.00000 116 -3.5966 2.00000 117 -3.5900 2.00000 118 -3.5619 2.00000 119 -3.5183 2.00000 120 -3.4914 2.00000 121 -3.4469 2.00000 122 -3.4330 2.00000 123 -3.4088 2.00000 124 -3.3917 2.00000 125 -3.3789 2.00000 126 -3.3703 2.00000 127 -3.1469 2.00000 128 -3.1272 2.00000 129 -3.1039 2.00000 130 -3.0887 2.00000 131 -2.8553 2.00000 132 -2.8344 2.00000 133 -2.8240 2.00000 134 -2.7678 2.00000 135 -2.7200 2.00000 136 -2.6579 2.00000 137 -2.6116 2.00000 138 -2.5902 2.00000 139 -2.5564 2.00000 140 -2.5378 2.00000 141 -2.5144 2.00000 142 -2.4659 2.00000 143 -2.4644 2.00000 144 -2.4374 2.00000 145 -2.2985 2.00000 146 -2.2754 2.00000 147 -2.1554 2.00000 148 -2.0288 2.00000 149 -1.8051 2.00000 150 -1.7998 2.00000 151 -1.7692 2.00000 152 -1.7648 2.00000 153 -1.7451 2.00000 154 -1.7329 2.00000 155 -1.7295 2.00000 156 -1.7236 2.00000 157 -1.6726 2.00000 158 -1.6619 2.00000 159 -1.6343 2.00000 160 -1.6271 2.00000 161 4.2629 0.00000 162 4.5234 0.00000 163 4.6930 0.00000 164 5.2826 0.00000 165 5.6694 0.00000 166 5.8887 0.00000 167 6.0529 0.00000 168 6.0943 0.00000 169 6.4173 0.00000 170 6.4617 0.00000 171 6.5840 0.00000 172 6.6314 0.00000 173 6.8511 0.00000 174 6.8769 0.00000 175 7.0207 0.00000 176 7.0970 0.00000 177 7.1620 0.00000 178 7.1955 0.00000 179 7.2465 0.00000 180 7.2644 0.00000 181 7.3214 0.00000 182 7.3326 0.00000 183 7.4744 0.00000 184 7.5772 0.00000 185 7.5962 0.00000 186 7.6372 0.00000 187 7.6553 0.00000 188 7.7424 0.00000 189 7.7942 0.00000 190 7.9265 0.00000 191 8.0050 0.00000 192 8.0629 0.00000 193 8.1370 0.00000 194 8.1919 0.00000 195 8.3407 0.00000 196 8.4550 0.00000 197 8.4762 0.00000 198 8.5104 0.00000 199 8.6224 0.00000 200 8.6901 0.00000 201 8.8596 0.00000 202 8.9163 0.00000 203 8.9534 0.00000 204 9.0009 0.00000 205 9.1432 0.00000 206 9.1923 0.00000 207 9.2287 0.00000 208 9.2970 0.00000 209 9.4147 0.00000 210 9.5083 0.00000 211 9.5629 0.00000 212 9.7291 0.00000 213 9.7551 0.00000 214 9.8173 0.00000 215 9.8358 0.00000 216 9.9038 0.00000 217 9.9945 0.00000 218 10.0384 0.00000 219 10.1542 0.00000 220 10.1880 0.00000 221 10.2319 0.00000 222 10.2749 0.00000 223 10.3509 0.00000 224 10.4113 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -23.8565 2.00000 2 -23.8557 2.00000 3 -23.8550 2.00000 4 -23.8543 2.00000 5 -20.8923 2.00000 6 -20.8918 2.00000 7 -20.7481 2.00000 8 -20.7471 2.00000 9 -20.7018 2.00000 10 -20.6932 2.00000 11 -20.6588 2.00000 12 -20.6475 2.00000 13 -20.5623 2.00000 14 -20.5457 2.00000 15 -20.5412 2.00000 16 -20.5307 2.00000 17 -20.5158 2.00000 18 -20.5107 2.00000 19 -20.4325 2.00000 20 -20.4295 2.00000 21 -20.4241 2.00000 22 -20.4074 2.00000 23 -20.3959 2.00000 24 -20.3796 2.00000 25 -20.3225 2.00000 26 -20.3223 2.00000 27 -20.3049 2.00000 28 -20.3039 2.00000 29 -19.7978 2.00000 30 -19.7962 2.00000 31 -19.7844 2.00000 32 -19.7832 2.00000 33 -19.6807 2.00000 34 -19.6793 2.00000 35 -19.6730 2.00000 36 -19.6716 2.00000 37 -19.5490 2.00000 38 -19.5481 2.00000 39 -19.5477 2.00000 40 -19.5469 2.00000 41 -10.1881 2.00000 42 -10.1808 2.00000 43 -10.1327 2.00000 44 -10.1241 2.00000 45 -8.9098 2.00000 46 -8.8951 2.00000 47 -8.8839 2.00000 48 -8.8384 2.00000 49 -8.7904 2.00000 50 -8.7683 2.00000 51 -8.7338 2.00000 52 -8.7000 2.00000 53 -8.6681 2.00000 54 -8.6266 2.00000 55 -8.5840 2.00000 56 -8.5531 2.00000 57 -8.5496 2.00000 58 -8.5291 2.00000 59 -8.4939 2.00000 60 -8.4911 2.00000 61 -8.4099 2.00000 62 -8.3740 2.00000 63 -8.3693 2.00000 64 -8.3253 2.00000 65 -8.1208 2.00000 66 -8.0902 2.00000 67 -8.0500 2.00000 68 -8.0246 2.00000 69 -7.1836 2.00000 70 -7.1741 2.00000 71 -7.1263 2.00000 72 -7.1046 2.00000 73 -6.9165 2.00000 74 -6.8807 2.00000 75 -6.8779 2.00000 76 -6.8485 2.00000 77 -6.8261 2.00000 78 -6.7672 2.00000 79 -6.6947 2.00000 80 -6.6567 2.00000 81 -6.5911 2.00000 82 -6.5778 2.00000 83 -6.4563 2.00000 84 -6.4539 2.00000 85 -5.6818 2.00000 86 -5.6736 2.00000 87 -5.6134 2.00000 88 -5.5907 2.00000 89 -5.3454 2.00000 90 -5.2956 2.00000 91 -5.2945 2.00000 92 -5.2925 2.00000 93 -5.2496 2.00000 94 -5.2442 2.00000 95 -5.0783 2.00000 96 -5.0187 2.00000 97 -4.9723 2.00000 98 -4.9191 2.00000 99 -4.8865 2.00000 100 -4.8451 2.00000 101 -4.8382 2.00000 102 -4.8206 2.00000 103 -4.7059 2.00000 104 -4.7039 2.00000 105 -4.0181 2.00000 106 -3.9638 2.00000 107 -3.9568 2.00000 108 -3.8803 2.00000 109 -3.8787 2.00000 110 -3.8560 2.00000 111 -3.7935 2.00000 112 -3.7743 2.00000 113 -3.7504 2.00000 114 -3.6908 2.00000 115 -3.6465 2.00000 116 -3.6205 2.00000 117 -3.5733 2.00000 118 -3.5429 2.00000 119 -3.4965 2.00000 120 -3.4724 2.00000 121 -3.4574 2.00000 122 -3.4453 2.00000 123 -3.4390 2.00000 124 -3.3955 2.00000 125 -3.3492 2.00000 126 -3.3083 2.00000 127 -3.1481 2.00000 128 -3.1270 2.00000 129 -3.0757 2.00000 130 -3.0682 2.00000 131 -2.8840 2.00000 132 -2.8695 2.00000 133 -2.8348 2.00000 134 -2.8149 2.00000 135 -2.6575 2.00000 136 -2.6355 2.00000 137 -2.6338 2.00000 138 -2.5692 2.00000 139 -2.5303 2.00000 140 -2.5132 2.00000 141 -2.5111 2.00000 142 -2.4906 2.00000 143 -2.4724 2.00000 144 -2.4638 2.00000 145 -2.3294 2.00000 146 -2.3150 2.00000 147 -2.0800 2.00000 148 -2.0759 2.00000 149 -1.8217 2.00000 150 -1.8122 2.00000 151 -1.7848 2.00000 152 -1.7702 2.00000 153 -1.7486 2.00000 154 -1.7407 2.00000 155 -1.7256 2.00000 156 -1.7180 2.00000 157 -1.6675 2.00000 158 -1.6460 2.00000 159 -1.6363 2.00000 160 -1.6199 2.00000 161 4.5819 0.00000 162 4.9067 0.00000 163 4.9135 0.00000 164 5.6103 0.00000 165 5.8252 0.00000 166 5.9856 0.00000 167 6.1292 0.00000 168 6.1395 0.00000 169 6.4102 0.00000 170 6.4794 0.00000 171 6.5291 0.00000 172 6.5524 0.00000 173 6.5951 0.00000 174 6.6729 0.00000 175 6.7963 0.00000 176 6.8703 0.00000 177 6.9736 0.00000 178 7.0647 0.00000 179 7.1525 0.00000 180 7.1811 0.00000 181 7.3174 0.00000 182 7.3244 0.00000 183 7.3453 0.00000 184 7.4310 0.00000 185 7.4995 0.00000 186 7.5336 0.00000 187 7.5680 0.00000 188 7.6179 0.00000 189 7.6447 0.00000 190 7.6664 0.00000 191 7.9825 0.00000 192 8.0231 0.00000 193 8.0842 0.00000 194 8.1684 0.00000 195 8.2427 0.00000 196 8.3155 0.00000 197 8.4093 0.00000 198 8.5629 0.00000 199 8.5971 0.00000 200 8.8869 0.00000 201 8.9853 0.00000 202 9.0617 0.00000 203 9.1272 0.00000 204 9.1573 0.00000 205 9.2410 0.00000 206 9.2892 0.00000 207 9.4210 0.00000 208 9.5138 0.00000 209 9.5740 0.00000 210 9.6042 0.00000 211 9.6270 0.00000 212 9.7724 0.00000 213 9.8261 0.00000 214 9.8410 0.00000 215 9.8977 0.00000 216 9.9434 0.00000 217 10.0103 0.00000 218 10.1138 0.00000 219 10.1182 0.00000 220 10.1808 0.00000 221 10.2173 0.00000 222 10.2839 0.00000 223 10.3705 0.00000 224 10.4550 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8600 2.00000 2 -23.8592 2.00000 3 -23.8580 2.00000 4 -23.8571 2.00000 5 -20.9330 2.00000 6 -20.9325 2.00000 7 -20.7316 2.00000 8 -20.7247 2.00000 9 -20.7062 2.00000 10 -20.7043 2.00000 11 -20.6235 2.00000 12 -20.6203 2.00000 13 -20.5470 2.00000 14 -20.5438 2.00000 15 -20.5243 2.00000 16 -20.5187 2.00000 17 -20.4969 2.00000 18 -20.4648 2.00000 19 -20.4372 2.00000 20 -20.4238 2.00000 21 -20.4087 2.00000 22 -20.4004 2.00000 23 -20.3778 2.00000 24 -20.3729 2.00000 25 -20.3386 2.00000 26 -20.3255 2.00000 27 -20.2856 2.00000 28 -20.2705 2.00000 29 -19.8057 2.00000 30 -19.7990 2.00000 31 -19.7948 2.00000 32 -19.7866 2.00000 33 -19.6945 2.00000 34 -19.6908 2.00000 35 -19.6755 2.00000 36 -19.6713 2.00000 37 -19.5958 2.00000 38 -19.5915 2.00000 39 -19.5806 2.00000 40 -19.5783 2.00000 41 -10.1026 2.00000 42 -10.0588 2.00000 43 -10.0372 2.00000 44 -9.9875 2.00000 45 -8.9612 2.00000 46 -8.9222 2.00000 47 -8.8911 2.00000 48 -8.8573 2.00000 49 -8.8111 2.00000 50 -8.7690 2.00000 51 -8.7560 2.00000 52 -8.7010 2.00000 53 -8.6846 2.00000 54 -8.6654 2.00000 55 -8.5997 2.00000 56 -8.5698 2.00000 57 -8.5451 2.00000 58 -8.5304 2.00000 59 -8.5160 2.00000 60 -8.5088 2.00000 61 -8.4149 2.00000 62 -8.3849 2.00000 63 -8.3294 2.00000 64 -8.2979 2.00000 65 -8.2439 2.00000 66 -8.2050 2.00000 67 -8.1753 2.00000 68 -8.1606 2.00000 69 -7.2060 2.00000 70 -7.1752 2.00000 71 -7.0787 2.00000 72 -7.0606 2.00000 73 -7.0327 2.00000 74 -6.9852 2.00000 75 -6.9146 2.00000 76 -6.8444 2.00000 77 -6.8330 2.00000 78 -6.7967 2.00000 79 -6.7608 2.00000 80 -6.7104 2.00000 81 -6.4677 2.00000 82 -6.4616 2.00000 83 -6.4246 2.00000 84 -6.4088 2.00000 85 -5.6942 2.00000 86 -5.6604 2.00000 87 -5.5521 2.00000 88 -5.5298 2.00000 89 -5.4794 2.00000 90 -5.4353 2.00000 91 -5.2853 2.00000 92 -5.2410 2.00000 93 -5.2340 2.00000 94 -5.2131 2.00000 95 -5.0459 2.00000 96 -5.0396 2.00000 97 -4.9770 2.00000 98 -4.9013 2.00000 99 -4.8836 2.00000 100 -4.8498 2.00000 101 -4.8178 2.00000 102 -4.8009 2.00000 103 -4.7176 2.00000 104 -4.6886 2.00000 105 -3.9163 2.00000 106 -3.8778 2.00000 107 -3.8715 2.00000 108 -3.8362 2.00000 109 -3.8163 2.00000 110 -3.7956 2.00000 111 -3.7778 2.00000 112 -3.7614 2.00000 113 -3.6972 2.00000 114 -3.6517 2.00000 115 -3.5882 2.00000 116 -3.5767 2.00000 117 -3.5588 2.00000 118 -3.5353 2.00000 119 -3.5148 2.00000 120 -3.4939 2.00000 121 -3.4422 2.00000 122 -3.4288 2.00000 123 -3.4070 2.00000 124 -3.3995 2.00000 125 -3.3712 2.00000 126 -3.3598 2.00000 127 -3.1930 2.00000 128 -3.1778 2.00000 129 -3.1311 2.00000 130 -3.1071 2.00000 131 -2.8369 2.00000 132 -2.8178 2.00000 133 -2.8039 2.00000 134 -2.7740 2.00000 135 -2.7352 2.00000 136 -2.6838 2.00000 137 -2.6003 2.00000 138 -2.5836 2.00000 139 -2.5566 2.00000 140 -2.5204 2.00000 141 -2.5020 2.00000 142 -2.4628 2.00000 143 -2.4619 2.00000 144 -2.4369 2.00000 145 -2.2916 2.00000 146 -2.2708 2.00000 147 -2.1306 2.00000 148 -2.0539 2.00000 149 -1.7873 2.00000 150 -1.7704 2.00000 151 -1.7622 2.00000 152 -1.7521 2.00000 153 -1.7362 2.00000 154 -1.7335 2.00000 155 -1.7268 2.00000 156 -1.7185 2.00000 157 -1.6869 2.00000 158 -1.6765 2.00000 159 -1.6439 2.00000 160 -1.6291 2.00000 161 3.9106 0.00000 162 4.1959 0.00000 163 4.3880 0.00000 164 5.0148 0.00000 165 5.4751 0.00000 166 6.0164 0.00000 167 6.2414 0.00000 168 6.4161 0.00000 169 6.5100 0.00000 170 6.5961 0.00000 171 6.6521 0.00000 172 6.7696 0.00000 173 6.8275 0.00000 174 6.9109 0.00000 175 7.0535 0.00000 176 7.0589 0.00000 177 7.0700 0.00000 178 7.1382 0.00000 179 7.2505 0.00000 180 7.2709 0.00000 181 7.4369 0.00000 182 7.4633 0.00000 183 7.5396 0.00000 184 7.6050 0.00000 185 7.6524 0.00000 186 7.6779 0.00000 187 7.7611 0.00000 188 7.8157 0.00000 189 7.8585 0.00000 190 7.9971 0.00000 191 8.0350 0.00000 192 8.1277 0.00000 193 8.2084 0.00000 194 8.3287 0.00000 195 8.3675 0.00000 196 8.3980 0.00000 197 8.4413 0.00000 198 8.5110 0.00000 199 8.6209 0.00000 200 8.6666 0.00000 201 8.7870 0.00000 202 8.8821 0.00000 203 8.9061 0.00000 204 9.0356 0.00000 205 9.0804 0.00000 206 9.1558 0.00000 207 9.2120 0.00000 208 9.2857 0.00000 209 9.3345 0.00000 210 9.4961 0.00000 211 9.5303 0.00000 212 9.6167 0.00000 213 9.7163 0.00000 214 9.7710 0.00000 215 9.8314 0.00000 216 9.8544 0.00000 217 10.0093 0.00000 218 10.0474 0.00000 219 10.0932 0.00000 220 10.1043 0.00000 221 10.1806 0.00000 222 10.2296 0.00000 223 10.2733 0.00000 224 10.3467 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.8552 2.00000 2 -23.8549 2.00000 3 -23.8538 2.00000 4 -23.8532 2.00000 5 -20.8803 2.00000 6 -20.8799 2.00000 7 -20.7556 2.00000 8 -20.7551 2.00000 9 -20.7035 2.00000 10 -20.6969 2.00000 11 -20.6804 2.00000 12 -20.6763 2.00000 13 -20.5512 2.00000 14 -20.5434 2.00000 15 -20.5286 2.00000 16 -20.5052 2.00000 17 -20.4985 2.00000 18 -20.4864 2.00000 19 -20.4737 2.00000 20 -20.4483 2.00000 21 -20.4068 2.00000 22 -20.4064 2.00000 23 -20.3808 2.00000 24 -20.3793 2.00000 25 -20.3492 2.00000 26 -20.3400 2.00000 27 -20.2995 2.00000 28 -20.2891 2.00000 29 -19.8060 2.00000 30 -19.8039 2.00000 31 -19.7957 2.00000 32 -19.7899 2.00000 33 -19.6628 2.00000 34 -19.6559 2.00000 35 -19.6397 2.00000 36 -19.6327 2.00000 37 -19.5838 2.00000 38 -19.5759 2.00000 39 -19.5661 2.00000 40 -19.5586 2.00000 41 -10.2061 2.00000 42 -10.1609 2.00000 43 -10.1157 2.00000 44 -10.0654 2.00000 45 -8.9059 2.00000 46 -8.8939 2.00000 47 -8.8386 2.00000 48 -8.8143 2.00000 49 -8.7634 2.00000 50 -8.7533 2.00000 51 -8.7379 2.00000 52 -8.7176 2.00000 53 -8.6825 2.00000 54 -8.6619 2.00000 55 -8.5952 2.00000 56 -8.5648 2.00000 57 -8.5458 2.00000 58 -8.4966 2.00000 59 -8.4625 2.00000 60 -8.4343 2.00000 61 -8.3914 2.00000 62 -8.3603 2.00000 63 -8.3314 2.00000 64 -8.2821 2.00000 65 -8.1490 2.00000 66 -8.1022 2.00000 67 -8.0655 2.00000 68 -8.0454 2.00000 69 -7.1992 2.00000 70 -7.1586 2.00000 71 -7.1223 2.00000 72 -7.0942 2.00000 73 -7.0730 2.00000 74 -7.0225 2.00000 75 -6.9240 2.00000 76 -6.8945 2.00000 77 -6.7879 2.00000 78 -6.7629 2.00000 79 -6.7408 2.00000 80 -6.6959 2.00000 81 -6.4975 2.00000 82 -6.4939 2.00000 83 -6.4339 2.00000 84 -6.4105 2.00000 85 -5.6452 2.00000 86 -5.6239 2.00000 87 -5.5951 2.00000 88 -5.5421 2.00000 89 -5.4458 2.00000 90 -5.4357 2.00000 91 -5.3329 2.00000 92 -5.2968 2.00000 93 -5.2563 2.00000 94 -5.2282 2.00000 95 -5.1539 2.00000 96 -5.1348 2.00000 97 -5.0496 2.00000 98 -5.0164 2.00000 99 -4.9538 2.00000 100 -4.9269 2.00000 101 -4.7800 2.00000 102 -4.7474 2.00000 103 -4.7152 2.00000 104 -4.6991 2.00000 105 -3.9162 2.00000 106 -3.9146 2.00000 107 -3.8817 2.00000 108 -3.8676 2.00000 109 -3.8218 2.00000 110 -3.8196 2.00000 111 -3.8042 2.00000 112 -3.7726 2.00000 113 -3.7147 2.00000 114 -3.6470 2.00000 115 -3.6227 2.00000 116 -3.5960 2.00000 117 -3.5739 2.00000 118 -3.5581 2.00000 119 -3.5056 2.00000 120 -3.4969 2.00000 121 -3.4401 2.00000 122 -3.4294 2.00000 123 -3.4031 2.00000 124 -3.3987 2.00000 125 -3.3333 2.00000 126 -3.3206 2.00000 127 -3.1291 2.00000 128 -3.1150 2.00000 129 -3.0406 2.00000 130 -3.0142 2.00000 131 -2.9005 2.00000 132 -2.8702 2.00000 133 -2.8624 2.00000 134 -2.7744 2.00000 135 -2.6872 2.00000 136 -2.6704 2.00000 137 -2.6433 2.00000 138 -2.6291 2.00000 139 -2.5950 2.00000 140 -2.5567 2.00000 141 -2.5406 2.00000 142 -2.4887 2.00000 143 -2.4504 2.00000 144 -2.4458 2.00000 145 -2.3335 2.00000 146 -2.2948 2.00000 147 -2.1287 2.00000 148 -2.0555 2.00000 149 -1.7772 2.00000 150 -1.7652 2.00000 151 -1.7563 2.00000 152 -1.7432 2.00000 153 -1.7386 2.00000 154 -1.7318 2.00000 155 -1.7224 2.00000 156 -1.7149 2.00000 157 -1.6914 2.00000 158 -1.6811 2.00000 159 -1.6477 2.00000 160 -1.6341 2.00000 161 4.6368 0.00000 162 4.7792 0.00000 163 5.0628 0.00000 164 5.4026 0.00000 165 5.8534 0.00000 166 5.9990 0.00000 167 6.0805 0.00000 168 6.2175 0.00000 169 6.3362 0.00000 170 6.4006 0.00000 171 6.5421 0.00000 172 6.6907 0.00000 173 6.7628 0.00000 174 6.8137 0.00000 175 6.8697 0.00000 176 6.9372 0.00000 177 7.0684 0.00000 178 7.0909 0.00000 179 7.1070 0.00000 180 7.1901 0.00000 181 7.2203 0.00000 182 7.2725 0.00000 183 7.3319 0.00000 184 7.4177 0.00000 185 7.4969 0.00000 186 7.5385 0.00000 187 7.5832 0.00000 188 7.6736 0.00000 189 7.7900 0.00000 190 7.8297 0.00000 191 7.8607 0.00000 192 7.8896 0.00000 193 8.0231 0.00000 194 8.0903 0.00000 195 8.1265 0.00000 196 8.2223 0.00000 197 8.3549 0.00000 198 8.4143 0.00000 199 8.4484 0.00000 200 8.4863 0.00000 201 8.7317 0.00000 202 8.8367 0.00000 203 8.8713 0.00000 204 9.0242 0.00000 205 9.1843 0.00000 206 9.2382 0.00000 207 9.3314 0.00000 208 9.3676 0.00000 209 9.4896 0.00000 210 9.5319 0.00000 211 9.6694 0.00000 212 9.7109 0.00000 213 9.7338 0.00000 214 9.8672 0.00000 215 9.9279 0.00000 216 9.9620 0.00000 217 10.0499 0.00000 218 10.0878 0.00000 219 10.1470 0.00000 220 10.1790 0.00000 221 10.2600 0.00000 222 10.3324 0.00000 223 10.3509 0.00000 224 10.5297 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -23.8527 2.00000 2 -23.8521 2.00000 3 -23.8516 2.00000 4 -23.8510 2.00000 5 -20.8202 2.00000 6 -20.8198 2.00000 7 -20.7834 2.00000 8 -20.7826 2.00000 9 -20.7506 2.00000 10 -20.7505 2.00000 11 -20.6641 2.00000 12 -20.6640 2.00000 13 -20.5710 2.00000 14 -20.5682 2.00000 15 -20.5258 2.00000 16 -20.5216 2.00000 17 -20.4786 2.00000 18 -20.4774 2.00000 19 -20.4736 2.00000 20 -20.4726 2.00000 21 -20.4004 2.00000 22 -20.4000 2.00000 23 -20.3850 2.00000 24 -20.3819 2.00000 25 -20.3617 2.00000 26 -20.3593 2.00000 27 -20.2992 2.00000 28 -20.2980 2.00000 29 -19.8115 2.00000 30 -19.8071 2.00000 31 -19.7999 2.00000 32 -19.7965 2.00000 33 -19.6191 2.00000 34 -19.6169 2.00000 35 -19.6114 2.00000 36 -19.6078 2.00000 37 -19.5874 2.00000 38 -19.5868 2.00000 39 -19.5716 2.00000 40 -19.5700 2.00000 41 -10.2434 2.00000 42 -10.2144 2.00000 43 -10.1319 2.00000 44 -10.0971 2.00000 45 -8.9016 2.00000 46 -8.8515 2.00000 47 -8.8285 2.00000 48 -8.7948 2.00000 49 -8.7592 2.00000 50 -8.7211 2.00000 51 -8.7150 2.00000 52 -8.6703 2.00000 53 -8.6455 2.00000 54 -8.6389 2.00000 55 -8.6207 2.00000 56 -8.6044 2.00000 57 -8.5696 2.00000 58 -8.4826 2.00000 59 -8.4366 2.00000 60 -8.4251 2.00000 61 -8.3903 2.00000 62 -8.3038 2.00000 63 -8.3015 2.00000 64 -8.2664 2.00000 65 -8.0929 2.00000 66 -8.0196 2.00000 67 -8.0182 2.00000 68 -7.9751 2.00000 69 -7.2436 2.00000 70 -7.2337 2.00000 71 -7.1573 2.00000 72 -7.1527 2.00000 73 -7.1379 2.00000 74 -7.1283 2.00000 75 -6.9521 2.00000 76 -6.9415 2.00000 77 -6.7600 2.00000 78 -6.7046 2.00000 79 -6.6698 2.00000 80 -6.6199 2.00000 81 -6.4644 2.00000 82 -6.4532 2.00000 83 -6.4127 2.00000 84 -6.4044 2.00000 85 -5.6421 2.00000 86 -5.6395 2.00000 87 -5.5386 2.00000 88 -5.5335 2.00000 89 -5.4651 2.00000 90 -5.4633 2.00000 91 -5.4219 2.00000 92 -5.3702 2.00000 93 -5.2775 2.00000 94 -5.2443 2.00000 95 -5.1936 2.00000 96 -5.1780 2.00000 97 -5.1319 2.00000 98 -5.0792 2.00000 99 -5.0105 2.00000 100 -5.0079 2.00000 101 -4.7993 2.00000 102 -4.7180 2.00000 103 -4.6926 2.00000 104 -4.6632 2.00000 105 -3.9529 2.00000 106 -3.9188 2.00000 107 -3.8705 2.00000 108 -3.8609 2.00000 109 -3.8232 2.00000 110 -3.8226 2.00000 111 -3.7878 2.00000 112 -3.7791 2.00000 113 -3.6508 2.00000 114 -3.6337 2.00000 115 -3.6184 2.00000 116 -3.6034 2.00000 117 -3.5989 2.00000 118 -3.5986 2.00000 119 -3.5134 2.00000 120 -3.4807 2.00000 121 -3.4249 2.00000 122 -3.4139 2.00000 123 -3.4000 2.00000 124 -3.3905 2.00000 125 -3.3062 2.00000 126 -3.3032 2.00000 127 -3.0860 2.00000 128 -3.0837 2.00000 129 -2.9737 2.00000 130 -2.9648 2.00000 131 -2.9365 2.00000 132 -2.8844 2.00000 133 -2.8504 2.00000 134 -2.8363 2.00000 135 -2.6852 2.00000 136 -2.6732 2.00000 137 -2.6600 2.00000 138 -2.6503 2.00000 139 -2.6502 2.00000 140 -2.6052 2.00000 141 -2.5315 2.00000 142 -2.5082 2.00000 143 -2.4600 2.00000 144 -2.4451 2.00000 145 -2.3377 2.00000 146 -2.3130 2.00000 147 -2.1004 2.00000 148 -2.0931 2.00000 149 -1.7925 2.00000 150 -1.7605 2.00000 151 -1.7408 2.00000 152 -1.7205 2.00000 153 -1.7179 2.00000 154 -1.7172 2.00000 155 -1.7152 2.00000 156 -1.7114 2.00000 157 -1.7062 2.00000 158 -1.6886 2.00000 159 -1.6633 2.00000 160 -1.6376 2.00000 161 5.3855 0.00000 162 5.4086 0.00000 163 5.5474 0.00000 164 5.6051 0.00000 165 5.7875 0.00000 166 5.8730 0.00000 167 5.8884 0.00000 168 6.1578 0.00000 169 6.2154 0.00000 170 6.3791 0.00000 171 6.4486 0.00000 172 6.5696 0.00000 173 6.6484 0.00000 174 6.7693 0.00000 175 6.8182 0.00000 176 6.8344 0.00000 177 6.9651 0.00000 178 7.0141 0.00000 179 7.1026 0.00000 180 7.1707 0.00000 181 7.1770 0.00000 182 7.1789 0.00000 183 7.2869 0.00000 184 7.2999 0.00000 185 7.3817 0.00000 186 7.3874 0.00000 187 7.4970 0.00000 188 7.5170 0.00000 189 7.5641 0.00000 190 7.6309 0.00000 191 7.7325 0.00000 192 7.7660 0.00000 193 7.8630 0.00000 194 8.0385 0.00000 195 8.0592 0.00000 196 8.0892 0.00000 197 8.1232 0.00000 198 8.2233 0.00000 199 8.3787 0.00000 200 8.4389 0.00000 201 8.5192 0.00000 202 8.8420 0.00000 203 8.8912 0.00000 204 9.0636 0.00000 205 9.1191 0.00000 206 9.1438 0.00000 207 9.4209 0.00000 208 9.5359 0.00000 209 9.5868 0.00000 210 9.6161 0.00000 211 9.6600 0.00000 212 9.7553 0.00000 213 9.9602 0.00000 214 9.9848 0.00000 215 10.0380 0.00000 216 10.0825 0.00000 217 10.1250 0.00000 218 10.2560 0.00000 219 10.3232 0.00000 220 10.3269 0.00000 221 10.4573 0.00000 222 10.5016 0.00000 223 10.6016 0.00000 224 10.6337 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -23.8555 2.00000 2 -23.8550 2.00000 3 -23.8543 2.00000 4 -23.8532 2.00000 5 -20.8754 2.00000 6 -20.8744 2.00000 7 -20.7786 2.00000 8 -20.7772 2.00000 9 -20.6978 2.00000 10 -20.6802 2.00000 11 -20.6564 2.00000 12 -20.6476 2.00000 13 -20.5741 2.00000 14 -20.5599 2.00000 15 -20.5362 2.00000 16 -20.5289 2.00000 17 -20.5082 2.00000 18 -20.4810 2.00000 19 -20.4525 2.00000 20 -20.4324 2.00000 21 -20.4184 2.00000 22 -20.4116 2.00000 23 -20.3875 2.00000 24 -20.3811 2.00000 25 -20.3425 2.00000 26 -20.3230 2.00000 27 -20.3150 2.00000 28 -20.2942 2.00000 29 -19.8013 2.00000 30 -19.7973 2.00000 31 -19.7926 2.00000 32 -19.7822 2.00000 33 -19.6808 2.00000 34 -19.6749 2.00000 35 -19.6576 2.00000 36 -19.6492 2.00000 37 -19.5610 2.00000 38 -19.5575 2.00000 39 -19.5452 2.00000 40 -19.5407 2.00000 41 -10.2280 2.00000 42 -10.1662 2.00000 43 -10.1556 2.00000 44 -10.0873 2.00000 45 -8.9105 2.00000 46 -8.8743 2.00000 47 -8.8333 2.00000 48 -8.8286 2.00000 49 -8.7964 2.00000 50 -8.7545 2.00000 51 -8.7327 2.00000 52 -8.7155 2.00000 53 -8.6890 2.00000 54 -8.6524 2.00000 55 -8.6077 2.00000 56 -8.5735 2.00000 57 -8.5336 2.00000 58 -8.4836 2.00000 59 -8.4606 2.00000 60 -8.4405 2.00000 61 -8.4145 2.00000 62 -8.3753 2.00000 63 -8.3711 2.00000 64 -8.3035 2.00000 65 -8.1550 2.00000 66 -8.0995 2.00000 67 -8.0392 2.00000 68 -8.0077 2.00000 69 -7.1539 2.00000 70 -7.1206 2.00000 71 -7.0813 2.00000 72 -7.0470 2.00000 73 -7.0157 2.00000 74 -6.9657 2.00000 75 -6.9381 2.00000 76 -6.8775 2.00000 77 -6.8204 2.00000 78 -6.7629 2.00000 79 -6.7196 2.00000 80 -6.6708 2.00000 81 -6.5562 2.00000 82 -6.5507 2.00000 83 -6.4568 2.00000 84 -6.4320 2.00000 85 -5.6925 2.00000 86 -5.6579 2.00000 87 -5.6334 2.00000 88 -5.5243 2.00000 89 -5.3953 2.00000 90 -5.3728 2.00000 91 -5.3172 2.00000 92 -5.2757 2.00000 93 -5.2553 2.00000 94 -5.2006 2.00000 95 -5.0949 2.00000 96 -5.0667 2.00000 97 -5.0209 2.00000 98 -4.9791 2.00000 99 -4.9465 2.00000 100 -4.9203 2.00000 101 -4.7795 2.00000 102 -4.7624 2.00000 103 -4.7529 2.00000 104 -4.6781 2.00000 105 -3.9733 2.00000 106 -3.9483 2.00000 107 -3.9212 2.00000 108 -3.8913 2.00000 109 -3.8689 2.00000 110 -3.8390 2.00000 111 -3.8060 2.00000 112 -3.7800 2.00000 113 -3.7592 2.00000 114 -3.6611 2.00000 115 -3.6299 2.00000 116 -3.6043 2.00000 117 -3.5786 2.00000 118 -3.5613 2.00000 119 -3.4911 2.00000 120 -3.4733 2.00000 121 -3.4520 2.00000 122 -3.4366 2.00000 123 -3.4189 2.00000 124 -3.4086 2.00000 125 -3.3545 2.00000 126 -3.3304 2.00000 127 -3.1022 2.00000 128 -3.0892 2.00000 129 -3.0682 2.00000 130 -3.0287 2.00000 131 -2.9143 2.00000 132 -2.8756 2.00000 133 -2.8659 2.00000 134 -2.7002 2.00000 135 -2.6823 2.00000 136 -2.6618 2.00000 137 -2.6592 2.00000 138 -2.6202 2.00000 139 -2.5862 2.00000 140 -2.5727 2.00000 141 -2.5251 2.00000 142 -2.4819 2.00000 143 -2.4530 2.00000 144 -2.4413 2.00000 145 -2.3297 2.00000 146 -2.2878 2.00000 147 -2.1550 2.00000 148 -2.0308 2.00000 149 -1.8013 2.00000 150 -1.7930 2.00000 151 -1.7685 2.00000 152 -1.7575 2.00000 153 -1.7469 2.00000 154 -1.7374 2.00000 155 -1.7297 2.00000 156 -1.7120 2.00000 157 -1.6725 2.00000 158 -1.6625 2.00000 159 -1.6405 2.00000 160 -1.6282 2.00000 161 4.8727 0.00000 162 5.0054 0.00000 163 5.2260 0.00000 164 5.5134 0.00000 165 5.6169 0.00000 166 5.7448 0.00000 167 5.8652 0.00000 168 6.0697 0.00000 169 6.2480 0.00000 170 6.3526 0.00000 171 6.4072 0.00000 172 6.7218 0.00000 173 6.7714 0.00000 174 6.8307 0.00000 175 6.9178 0.00000 176 6.9868 0.00000 177 7.0385 0.00000 178 7.0653 0.00000 179 7.1791 0.00000 180 7.1914 0.00000 181 7.2461 0.00000 182 7.2694 0.00000 183 7.3022 0.00000 184 7.4078 0.00000 185 7.5198 0.00000 186 7.5931 0.00000 187 7.6144 0.00000 188 7.6615 0.00000 189 7.7680 0.00000 190 7.8181 0.00000 191 7.8543 0.00000 192 7.9542 0.00000 193 8.0835 0.00000 194 8.1669 0.00000 195 8.2569 0.00000 196 8.3562 0.00000 197 8.4064 0.00000 198 8.5126 0.00000 199 8.6000 0.00000 200 8.6978 0.00000 201 8.8480 0.00000 202 8.9200 0.00000 203 8.9720 0.00000 204 9.0320 0.00000 205 9.0900 0.00000 206 9.1805 0.00000 207 9.3245 0.00000 208 9.3697 0.00000 209 9.4128 0.00000 210 9.5445 0.00000 211 9.5715 0.00000 212 9.6197 0.00000 213 9.6715 0.00000 214 9.8265 0.00000 215 9.9697 0.00000 216 9.9828 0.00000 217 9.9928 0.00000 218 10.0914 0.00000 219 10.1541 0.00000 220 10.1657 0.00000 221 10.2580 0.00000 222 10.2812 0.00000 223 10.3606 0.00000 224 10.4623 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.996 9.598 0.000 -0.000 -0.000 0.000 -0.000 -0.000 9.598 30.561 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 7.060 0.001 -0.000 10.437 0.001 -0.001 -0.000 -0.000 0.001 7.060 0.001 0.001 10.436 0.001 -0.000 -0.000 -0.000 0.001 7.060 -0.001 0.001 10.437 0.000 0.000 10.437 0.001 -0.001 14.563 0.002 -0.001 -0.000 -0.000 0.001 10.436 0.001 0.002 14.563 0.002 -0.000 -0.000 -0.001 0.001 10.437 -0.001 0.002 14.564 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.940 -0.049 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.002 -0.002 0.004 0.003 -0.049 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.114 0.000 0.002 -0.013 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.114 0.000 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.117 -0.000 0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.013 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.013 0.000 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.005 0.001 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.014 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.005 0.005 0.016 -0.017 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.017 0.034 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2726136 Edisp (eV): -5.53710 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 441.77404 441.77404 441.77404 Ewald -3595.04456 -3017.88792 -3677.24222 0.00000 0.00000 984.69193 Hartree 2620.41187 2871.19605 2664.09111 -0.00001 0.00001 399.92758 E(xc) -1473.68536 -1471.00103 -1474.23524 0.00030 0.00004 3.40863 Local -3499.70939 -4237.63985 -3511.15362 0.00302 -0.00004 -1221.16397 n-local -852.66221 -855.88628 -854.87019 0.00060 -0.00020 2.47606 augment 214.40936 208.51004 217.89229 -0.00071 -0.00013 -10.69323 Kinetic 6151.50765 6063.29238 6200.28027 0.00050 0.00000 -159.62862 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.69432 -7.66351 -7.85602 0.00000 0.00000 0.09767 ------------------------------------------------------------------------------------- Total -0.69292 -5.30607 -1.31957 0.00000 0.00000 -0.88396 in kB -1.24208 -9.51129 -2.36536 0.00000 0.00000 -1.58452 external pressure = -4.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 893.81 direct lattice vectors reciprocal lattice vectors 10.120272000 0.000000000 0.031118298 0.098765422 -0.137273353 0.015009273 5.060136000 3.642367502 0.015559149 0.000000000 0.274546706 0.000000000 -3.683155888 0.000000000 24.236246861 -0.000126811 0.000000000 0.041241243 length of vectors 10.120319842 6.234746141 24.514512013 0.169775912 0.274546706 0.041241438 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.735E-13 -.175E-12 -.434E-13 0.614E-12 0.100E-12 0.935E-12 0.757E-28 0.000E+00 0.000E+00 -.177E-12 0.345E-13 0.812E-12 -.115E-12 0.168E-12 0.129E-12 -.610E-11 -.142E-11 0.115E-11 0.631E-28 0.000E+00 0.303E-27 0.994E-13 0.225E-12 0.626E-12 0.889E-06 0.126E+01 -.335E-05 0.117E-11 -.119E+01 -.193E-11 0.146E-16 -.219E+00 0.299E-19 0.666E-07 -.235E-02 -.275E-06 -.889E-06 -.126E+01 0.335E-05 -.114E-11 0.119E+01 0.189E-11 -.118E-16 0.219E+00 -.269E-19 -.666E-07 0.235E-02 0.275E-06 -.769E+01 -.199E+01 -.265E+02 0.840E+01 0.160E+01 0.266E+02 -.123E+01 0.740E-01 0.497E+00 -.945E-02 -.671E-02 0.123E-01 0.769E+01 -.199E+01 0.265E+02 -.840E+01 0.160E+01 -.266E+02 0.123E+01 0.740E-01 -.497E+00 0.945E-02 -.671E-02 -.123E-01 0.769E+01 0.199E+01 0.265E+02 -.840E+01 -.160E+01 -.266E+02 0.123E+01 -.740E-01 -.497E+00 0.945E-02 0.671E-02 -.123E-01 -.769E+01 0.199E+01 -.265E+02 0.840E+01 -.160E+01 0.266E+02 -.123E+01 -.740E-01 0.497E+00 -.945E-02 0.671E-02 0.123E-01 0.138E+03 -.157E+03 -.590E+02 -.165E+03 0.184E+03 0.678E+02 0.277E+02 -.281E+02 -.901E+01 0.173E-02 0.370E-02 0.549E-02 -.138E+03 -.157E+03 0.590E+02 0.165E+03 0.184E+03 -.678E+02 -.277E+02 -.281E+02 0.901E+01 -.173E-02 0.370E-02 -.549E-02 -.138E+03 0.157E+03 0.590E+02 0.165E+03 -.184E+03 -.678E+02 -.277E+02 0.281E+02 0.901E+01 -.173E-02 -.370E-02 -.549E-02 0.138E+03 0.157E+03 -.590E+02 -.165E+03 -.184E+03 0.678E+02 0.277E+02 0.281E+02 -.901E+01 0.173E-02 -.370E-02 0.549E-02 -.164E+03 0.458E+01 -.165E+03 0.193E+03 -.545E+01 0.195E+03 -.300E+02 0.877E+00 -.299E+02 0.461E-02 0.190E-02 0.104E-01 0.164E+03 0.458E+01 0.165E+03 -.193E+03 -.545E+01 -.195E+03 0.300E+02 0.877E+00 0.299E+02 -.461E-02 0.190E-02 -.104E-01 0.164E+03 -.458E+01 0.165E+03 -.193E+03 0.545E+01 -.195E+03 0.300E+02 -.877E+00 0.299E+02 -.461E-02 -.190E-02 -.104E-01 -.164E+03 -.458E+01 -.165E+03 0.193E+03 0.545E+01 0.195E+03 -.300E+02 -.877E+00 -.299E+02 0.461E-02 -.190E-02 0.104E-01 -.112E+03 -.595E+02 0.206E+03 0.128E+03 0.684E+02 -.244E+03 -.169E+02 -.885E+01 0.383E+02 0.390E-02 0.495E-02 -.175E-01 0.112E+03 -.595E+02 -.206E+03 -.128E+03 0.684E+02 0.244E+03 0.169E+02 -.885E+01 -.383E+02 -.390E-02 0.495E-02 0.175E-01 0.112E+03 0.595E+02 -.206E+03 -.128E+03 -.684E+02 0.244E+03 0.169E+02 0.885E+01 -.383E+02 -.390E-02 -.495E-02 0.175E-01 -.112E+03 0.595E+02 0.206E+03 0.128E+03 -.684E+02 -.244E+03 -.169E+02 0.885E+01 0.383E+02 0.390E-02 -.495E-02 -.175E-01 0.102E+03 0.208E+03 -.134E+02 -.121E+03 -.244E+03 0.124E+02 0.197E+02 0.364E+02 0.935E+00 -.424E-02 -.103E-01 0.919E-02 -.102E+03 0.208E+03 0.134E+02 0.121E+03 -.244E+03 -.124E+02 -.197E+02 0.364E+02 -.935E+00 0.424E-02 -.103E-01 -.919E-02 -.102E+03 -.208E+03 0.134E+02 0.121E+03 0.244E+03 -.124E+02 -.197E+02 -.364E+02 -.935E+00 0.424E-02 0.103E-01 -.919E-02 0.102E+03 -.208E+03 -.134E+02 -.121E+03 0.244E+03 0.124E+02 0.197E+02 -.364E+02 0.935E+00 -.424E-02 0.103E-01 0.919E-02 -.310E+02 -.332E+02 0.361E+02 0.350E+02 0.193E+02 -.694E+02 -.405E+01 0.140E+02 0.330E+02 -.149E-01 -.179E-01 -.333E-01 0.310E+02 -.332E+02 -.361E+02 -.350E+02 0.193E+02 0.694E+02 0.405E+01 0.140E+02 -.330E+02 0.149E-01 -.179E-01 0.333E-01 0.310E+02 0.332E+02 -.361E+02 -.350E+02 -.193E+02 0.694E+02 0.405E+01 -.140E+02 -.330E+02 0.149E-01 0.179E-01 0.333E-01 -.310E+02 0.332E+02 0.361E+02 0.350E+02 -.193E+02 -.694E+02 -.405E+01 -.140E+02 0.330E+02 -.149E-01 0.179E-01 -.333E-01 0.394E+02 -.202E+02 -.101E+02 -.535E+02 0.524E+02 -.103E+01 0.141E+02 -.318E+02 0.110E+02 -.163E-01 0.209E-01 -.252E-01 -.394E+02 -.202E+02 0.101E+02 0.535E+02 0.524E+02 0.103E+01 -.141E+02 -.318E+02 -.110E+02 0.163E-01 0.209E-01 0.252E-01 -.394E+02 0.202E+02 0.101E+02 0.535E+02 -.524E+02 0.103E+01 -.141E+02 0.318E+02 -.110E+02 0.163E-01 -.209E-01 0.252E-01 0.394E+02 0.202E+02 -.101E+02 -.535E+02 -.524E+02 -.103E+01 0.141E+02 0.318E+02 0.110E+02 -.163E-01 -.209E-01 -.252E-01 0.104E+02 0.446E+02 -.298E+02 0.190E+02 -.644E+02 0.287E+02 -.296E+02 0.194E+02 0.405E+00 0.223E-01 -.235E-01 -.180E-01 -.104E+02 0.446E+02 0.298E+02 -.190E+02 -.644E+02 -.287E+02 0.296E+02 0.194E+02 -.405E+00 -.223E-01 -.235E-01 0.180E-01 -.104E+02 -.446E+02 0.298E+02 -.190E+02 0.644E+02 -.287E+02 0.296E+02 -.194E+02 -.405E+00 -.223E-01 0.235E-01 0.180E-01 0.104E+02 -.446E+02 -.298E+02 0.190E+02 0.644E+02 0.287E+02 -.296E+02 -.194E+02 0.405E+00 0.223E-01 0.235E-01 -.180E-01 0.105E+02 -.969E+01 0.438E+02 -.534E+01 0.874E+00 -.786E+02 -.536E+01 0.932E+01 0.350E+02 0.198E-01 -.158E-01 -.175E-01 -.105E+02 -.969E+01 -.438E+02 0.534E+01 0.874E+00 0.786E+02 0.536E+01 0.932E+01 -.350E+02 -.198E-01 -.158E-01 0.175E-01 -.105E+02 0.969E+01 -.438E+02 0.534E+01 -.874E+00 0.786E+02 0.536E+01 -.932E+01 -.350E+02 -.198E-01 0.158E-01 0.175E-01 0.105E+02 0.969E+01 0.438E+02 -.534E+01 -.874E+00 -.786E+02 -.536E+01 -.932E+01 0.350E+02 0.198E-01 0.158E-01 -.175E-01 0.614E+01 -.165E+02 -.771E+01 0.117E+02 0.479E+02 0.889E+01 -.169E+02 -.308E+02 -.100E+01 0.221E-01 0.255E-01 -.918E-02 -.614E+01 -.165E+02 0.771E+01 -.117E+02 0.479E+02 -.889E+01 0.169E+02 -.308E+02 0.100E+01 -.221E-01 0.255E-01 0.918E-02 -.614E+01 0.165E+02 0.771E+01 -.117E+02 -.479E+02 -.889E+01 0.169E+02 0.308E+02 0.100E+01 -.221E-01 -.255E-01 0.918E-02 0.614E+01 0.165E+02 -.771E+01 0.117E+02 -.479E+02 0.889E+01 -.169E+02 0.308E+02 -.100E+01 0.221E-01 -.255E-01 -.918E-02 0.164E+02 -.507E+01 -.415E+01 -.104E+02 0.676E+01 0.371E+02 -.617E+01 -.198E+01 -.329E+02 0.121E-01 -.103E-01 0.238E-01 -.164E+02 -.507E+01 0.415E+01 0.104E+02 0.676E+01 -.371E+02 0.617E+01 -.198E+01 0.329E+02 -.121E-01 -.103E-01 -.238E-01 -.164E+02 0.507E+01 0.415E+01 0.104E+02 -.676E+01 -.371E+02 0.617E+01 0.198E+01 0.329E+02 -.121E-01 0.103E-01 -.238E-01 0.164E+02 0.507E+01 -.415E+01 -.104E+02 -.676E+01 0.371E+02 -.617E+01 0.198E+01 -.329E+02 0.121E-01 0.103E-01 0.238E-01 -.342E+02 0.879E+00 -.503E+02 0.393E+02 -.291E+01 0.574E+02 -.467E+01 0.188E+01 -.660E+01 -.335E-02 0.613E-03 -.477E-02 0.342E+02 0.879E+00 0.503E+02 -.393E+02 -.291E+01 -.574E+02 0.467E+01 0.188E+01 0.660E+01 0.335E-02 0.613E-03 0.477E-02 0.342E+02 -.879E+00 0.503E+02 -.393E+02 0.291E+01 -.574E+02 0.467E+01 -.188E+01 0.660E+01 0.335E-02 -.613E-03 0.477E-02 -.342E+02 -.879E+00 -.503E+02 0.393E+02 0.291E+01 0.574E+02 -.467E+01 -.188E+01 -.660E+01 -.335E-02 -.613E-03 -.477E-02 0.226E+02 -.547E+02 -.940E+01 -.275E+02 0.615E+02 0.111E+02 0.466E+01 -.650E+01 -.167E+01 0.360E-02 -.558E-02 -.316E-02 -.226E+02 -.547E+02 0.940E+01 0.275E+02 0.615E+02 -.111E+02 -.466E+01 -.650E+01 0.167E+01 -.360E-02 -.558E-02 0.316E-02 -.226E+02 0.547E+02 0.940E+01 0.275E+02 -.615E+02 -.111E+02 -.466E+01 0.650E+01 0.167E+01 -.360E-02 0.558E-02 0.316E-02 0.226E+02 0.547E+02 -.940E+01 -.275E+02 -.615E+02 0.111E+02 0.466E+01 0.650E+01 -.167E+01 0.360E-02 0.558E-02 -.316E-02 0.269E+02 0.523E+02 0.505E+01 -.312E+02 -.601E+02 -.540E+01 0.397E+01 0.727E+01 0.331E+00 0.209E-02 0.688E-02 -.161E-02 -.269E+02 0.523E+02 -.505E+01 0.312E+02 -.601E+02 0.540E+01 -.397E+01 0.727E+01 -.331E+00 -.209E-02 0.688E-02 0.161E-02 -.269E+02 -.523E+02 -.505E+01 0.312E+02 0.601E+02 0.540E+01 -.397E+01 -.727E+01 -.331E+00 -.209E-02 -.688E-02 0.161E-02 0.269E+02 -.523E+02 0.505E+01 -.312E+02 0.601E+02 -.540E+01 0.397E+01 -.727E+01 0.331E+00 0.209E-02 -.688E-02 -.161E-02 -.421E+02 0.142E+02 -.371E+02 0.495E+02 -.153E+02 0.420E+02 -.692E+01 0.975E+00 -.453E+01 -.393E-02 0.961E-03 -.249E-02 0.421E+02 0.142E+02 0.371E+02 -.495E+02 -.153E+02 -.420E+02 0.692E+01 0.975E+00 0.453E+01 0.393E-02 0.961E-03 0.249E-02 0.421E+02 -.142E+02 0.371E+02 -.495E+02 0.153E+02 -.420E+02 0.692E+01 -.975E+00 0.453E+01 0.393E-02 -.961E-03 0.249E-02 -.421E+02 -.142E+02 -.371E+02 0.495E+02 0.153E+02 0.420E+02 -.692E+01 -.975E+00 -.453E+01 -.393E-02 -.961E-03 -.249E-02 0.213E+02 -.348E+02 -.452E+02 -.236E+02 0.410E+02 0.520E+02 0.191E+01 -.571E+01 -.618E+01 0.122E-02 -.300E-02 -.152E-02 -.213E+02 -.348E+02 0.452E+02 0.236E+02 0.410E+02 -.520E+02 -.191E+01 -.571E+01 0.618E+01 -.122E-02 -.300E-02 0.152E-02 -.213E+02 0.348E+02 0.452E+02 0.236E+02 -.410E+02 -.520E+02 -.191E+01 0.571E+01 0.618E+01 -.122E-02 0.300E-02 0.152E-02 0.213E+02 0.348E+02 -.452E+02 -.236E+02 -.410E+02 0.520E+02 0.191E+01 0.571E+01 -.618E+01 0.122E-02 0.300E-02 -.152E-02 0.561E+02 0.159E+02 0.286E+02 -.621E+02 -.172E+02 -.335E+02 0.610E+01 0.140E+01 0.506E+01 0.483E-02 -.856E-03 0.252E-02 -.561E+02 0.159E+02 -.286E+02 0.621E+02 -.172E+02 0.335E+02 -.610E+01 0.140E+01 -.506E+01 -.483E-02 -.856E-03 -.252E-02 -.561E+02 -.159E+02 -.286E+02 0.621E+02 0.172E+02 0.335E+02 -.610E+01 -.140E+01 -.506E+01 -.483E-02 0.856E-03 -.252E-02 0.561E+02 -.159E+02 0.286E+02 -.621E+02 0.172E+02 -.335E+02 0.610E+01 -.140E+01 0.506E+01 0.483E-02 0.856E-03 0.252E-02 0.396E+02 0.258E+02 -.383E+02 -.450E+02 -.288E+02 0.437E+02 0.525E+01 0.297E+01 -.526E+01 0.196E-02 -.111E-02 -.210E-02 -.396E+02 0.258E+02 0.383E+02 0.450E+02 -.288E+02 -.437E+02 -.525E+01 0.297E+01 0.526E+01 -.196E-02 -.111E-02 0.210E-02 -.396E+02 -.258E+02 0.383E+02 0.450E+02 0.288E+02 -.437E+02 -.525E+01 -.297E+01 0.526E+01 -.196E-02 0.111E-02 0.210E-02 0.396E+02 -.258E+02 -.383E+02 -.450E+02 0.288E+02 0.437E+02 0.525E+01 -.297E+01 -.526E+01 0.196E-02 0.111E-02 -.210E-02 -.191E+02 -.487E+02 -.194E+02 0.221E+02 0.546E+02 0.227E+02 -.306E+01 -.602E+01 -.325E+01 0.132E-03 -.228E-02 -.197E-02 0.191E+02 -.487E+02 0.194E+02 -.221E+02 0.546E+02 -.227E+02 0.306E+01 -.602E+01 0.325E+01 -.133E-03 -.228E-02 0.197E-02 0.191E+02 0.487E+02 0.194E+02 -.221E+02 -.546E+02 -.227E+02 0.306E+01 0.602E+01 0.325E+01 -.132E-03 0.228E-02 0.197E-02 -.191E+02 0.487E+02 -.194E+02 0.221E+02 -.546E+02 0.227E+02 -.306E+01 0.602E+01 -.325E+01 0.133E-03 0.228E-02 -.197E-02 -.158E+02 0.528E+02 -.238E+02 0.191E+02 -.602E+02 0.279E+02 -.304E+01 0.680E+01 -.369E+01 -.100E-02 0.589E-02 -.290E-02 0.158E+02 0.528E+02 0.238E+02 -.191E+02 -.602E+02 -.279E+02 0.304E+01 0.680E+01 0.369E+01 0.100E-02 0.589E-02 0.290E-02 0.158E+02 -.528E+02 0.238E+02 -.191E+02 0.602E+02 -.279E+02 0.304E+01 -.680E+01 0.369E+01 0.100E-02 -.589E-02 0.290E-02 -.158E+02 -.528E+02 -.238E+02 0.191E+02 0.602E+02 0.279E+02 -.304E+01 -.680E+01 -.369E+01 -.100E-02 -.589E-02 -.290E-02 0.671E+02 0.125E+02 0.222E+02 -.767E+02 -.143E+02 -.257E+02 0.832E+01 0.153E+01 0.312E+01 0.506E-02 0.225E-02 0.126E-02 -.671E+02 0.125E+02 -.222E+02 0.767E+02 -.143E+02 0.257E+02 -.832E+01 0.153E+01 -.312E+01 -.506E-02 0.225E-02 -.126E-02 -.671E+02 -.125E+02 -.222E+02 0.767E+02 0.143E+02 0.257E+02 -.832E+01 -.153E+01 -.312E+01 -.506E-02 -.225E-02 -.126E-02 0.671E+02 -.125E+02 0.222E+02 -.767E+02 0.143E+02 -.257E+02 0.832E+01 -.153E+01 0.312E+01 0.506E-02 -.225E-02 0.126E-02 0.131E+02 0.445E+02 0.359E+02 -.146E+02 -.514E+02 -.400E+02 0.143E+01 0.687E+01 0.390E+01 0.167E-02 0.295E-02 0.320E-02 -.131E+02 0.445E+02 -.359E+02 0.146E+02 -.514E+02 0.400E+02 -.143E+01 0.687E+01 -.390E+01 -.167E-02 0.295E-02 -.320E-02 -.131E+02 -.445E+02 -.359E+02 0.146E+02 0.514E+02 0.400E+02 -.143E+01 -.687E+01 -.390E+01 -.167E-02 -.295E-02 -.320E-02 0.131E+02 -.445E+02 0.359E+02 -.146E+02 0.514E+02 -.400E+02 0.143E+01 -.687E+01 0.390E+01 0.167E-02 -.295E-02 0.320E-02 0.120E+02 -.425E+02 0.400E+02 -.131E+02 0.494E+02 -.451E+02 0.109E+01 -.659E+01 0.475E+01 0.544E-03 -.205E-02 0.230E-02 -.120E+02 -.425E+02 -.400E+02 0.131E+02 0.494E+02 0.451E+02 -.109E+01 -.659E+01 -.475E+01 -.544E-03 -.205E-02 -.230E-02 -.120E+02 0.425E+02 -.400E+02 0.131E+02 -.494E+02 0.451E+02 -.109E+01 0.659E+01 -.475E+01 -.544E-03 0.205E-02 -.230E-02 0.120E+02 0.425E+02 0.400E+02 -.131E+02 -.494E+02 -.451E+02 0.109E+01 0.659E+01 0.475E+01 0.544E-03 0.205E-02 0.230E-02 ----------------------------------------------------------------------------------------------- 0.430E-10 -.134E-10 -.114E-10 0.158E-12 0.639E-13 0.199E-12 -.333E-14 0.133E-13 0.000E+00 -.478E-11 0.538E-11 0.121E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 -1.84158 0.00000 12.11812 -0.000000 -0.000000 0.000000 4.13935 3.22452 6.07462 -0.000000 -0.160652 0.000000 7.35791 0.41785 18.20830 -0.000000 0.160652 0.000000 8.35087 3.25690 3.00675 -0.544829 -0.320276 0.626431 10.04809 3.25690 9.17361 0.544829 -0.320276 -0.626431 3.14638 0.38547 21.27618 0.544829 0.320276 -0.626431 1.44916 0.38547 15.10931 -0.544829 0.320276 0.626431 2.27013 0.69171 3.31474 0.471774 -0.399847 -0.129694 6.00856 0.69171 8.83451 -0.471774 -0.399847 0.129694 9.22712 2.95066 20.96819 -0.471774 0.399847 0.129694 5.48869 2.95066 15.44842 0.471774 0.399847 -0.129694 9.39982 3.20965 4.07371 -0.320258 0.012645 -0.276452 8.99915 3.20965 8.10665 0.320258 0.012645 0.276452 2.09743 0.43272 20.20921 0.320258 -0.012645 0.276452 2.49811 0.43272 16.17627 -0.320258 -0.012645 -0.276452 8.97429 3.56220 1.67972 0.063104 0.061656 -0.116317 9.42467 3.56220 10.50064 -0.063104 0.061656 0.116317 2.52296 0.08016 22.60321 -0.063104 -0.061656 0.116317 2.07258 0.08016 13.78228 0.063104 -0.061656 -0.116317 7.64307 1.91856 2.91007 0.346403 0.674665 -0.062088 10.75589 1.91856 9.27029 -0.346403 0.674665 0.062088 3.85418 1.72381 21.37286 -0.346403 -0.674665 0.062088 0.74136 1.72381 15.01263 0.346403 -0.674665 -0.062088 10.85385 1.55297 1.14129 -0.034696 0.070543 -0.297839 7.54512 1.55297 11.03907 0.034696 0.070543 0.297839 0.64340 2.08940 23.14163 0.034696 -0.070543 0.297839 3.95214 2.08940 13.24386 -0.034696 -0.070543 -0.297839 5.16611 2.40995 1.65902 -0.026293 0.407333 -0.123087 3.11259 2.40995 10.49022 0.026293 0.407333 0.123087 6.33115 1.23242 22.62390 0.026293 -0.407333 0.123087 8.38466 1.23242 13.79271 -0.026293 -0.407333 -0.123087 8.17948 0.34397 0.55398 -0.178712 -0.413685 -0.669128 0.09921 0.34397 11.59526 0.178712 -0.413685 0.669128 -1.74236 -0.34397 23.71338 0.178712 0.413685 0.669128 6.33790 -0.34397 12.67210 -0.178712 0.413685 -0.669128 7.93366 1.05208 6.77923 -0.121398 0.480316 0.237943 10.46531 1.05208 5.40113 0.121398 0.480316 -0.237943 3.56359 2.59029 17.50369 0.121398 -0.480316 -0.237943 1.03195 2.59029 18.88180 -0.121398 -0.480316 0.237943 2.86393 1.79928 6.83725 0.900581 0.637036 0.165738 5.41476 1.79928 5.31200 -0.900581 0.637036 -0.165738 8.63332 1.84309 17.44568 -0.900581 -0.637036 -0.165738 6.08249 1.84309 18.97093 0.900581 -0.637036 0.165738 13.09700 3.21967 4.43643 -0.116826 -0.303281 0.024870 5.30197 3.21967 7.74393 0.116826 -0.303281 -0.024870 -1.59975 0.42269 19.84650 0.116826 0.303281 -0.024870 6.19529 0.42269 16.53899 -0.116826 0.303281 0.024870 1.27070 1.34378 1.89560 0.360764 -0.179651 0.477365 7.00799 1.34378 10.25364 -0.360764 -0.179651 -0.477365 0.10628 2.29859 22.35620 -0.360764 0.179651 -0.477365 4.48926 2.29859 14.02928 0.360764 0.179651 0.477365 10.29995 2.32756 1.36366 -0.326566 0.288848 0.043434 8.09901 2.32756 10.81670 0.326566 0.288848 -0.043434 1.19730 1.31480 22.91926 0.326566 -0.288848 -0.043434 3.39824 1.31480 13.46623 -0.326566 -0.288848 0.043434 4.71743 1.54617 1.62909 -0.389332 -0.529162 -0.038934 3.56126 1.54617 10.52015 0.389332 -0.529162 0.038934 6.77982 2.09619 22.65384 0.389332 0.529162 0.038934 7.93599 2.09619 13.76277 -0.389332 0.529162 -0.038934 5.97561 2.27855 2.18328 0.485150 -0.109484 0.325528 2.30309 2.27855 9.96596 -0.485150 -0.109484 -0.325528 5.52165 1.36382 22.09965 -0.485150 0.109484 -0.325528 9.19416 1.36382 14.31696 0.485150 0.109484 0.325528 7.94443 0.98919 1.23182 -0.328954 0.510591 0.645150 0.33426 0.98919 10.91742 0.328954 0.510591 -0.645150 3.55282 2.65318 23.05110 0.328954 -0.510591 -0.645150 11.16299 2.65318 13.36550 -0.328954 -0.510591 0.645150 7.42064 0.19544 -0.05654 0.081307 0.101915 0.120760 0.85806 0.19544 12.20578 -0.081307 0.101915 -0.120760 7.75977 3.44692 0.10322 -0.081307 -0.101915 -0.120760 10.63919 3.44692 12.07714 0.081307 -0.101915 0.120760 7.29212 0.69590 7.43833 -0.122043 0.017181 0.196953 0.98657 0.69590 4.71092 0.122043 0.017181 -0.196953 4.20513 2.94647 16.84460 0.122043 -0.017181 -0.196953 10.51068 2.94647 19.57201 -0.122043 -0.017181 0.196953 8.33510 1.84966 7.23111 -0.011057 -0.144283 -0.015982 10.06386 1.84966 4.94925 0.011057 -0.144283 0.015982 3.16215 1.79270 17.05181 0.011057 0.144283 0.015982 1.43339 1.79270 19.33367 -0.011057 0.144283 -0.015982 3.20388 0.99215 7.26376 0.228143 -0.533173 0.398175 5.07482 0.99215 4.88548 -0.228143 -0.533173 -0.398175 8.29337 2.65022 17.01916 -0.228143 0.533173 -0.398175 6.42244 2.65022 19.39744 0.228143 0.533173 0.398175 1.98664 1.61980 6.50927 -1.218378 -0.287085 -0.479660 6.29206 1.61980 5.63997 1.218378 -0.287085 0.479660 -0.60966 2.02257 17.74253 1.218378 0.287085 0.479660 5.20519 2.02257 18.64295 -1.218378 0.287085 -0.479660 2.80020 2.38906 3.90852 -0.008642 -0.040405 -0.130548 5.47850 2.38906 8.24072 0.008642 -0.040405 0.130548 -1.42322 1.25330 20.34329 0.008642 0.040405 0.130548 6.01876 1.25330 16.04220 -0.008642 0.040405 -0.130548 7.90508 0.35098 3.83642 0.010674 0.279173 -0.243292 0.37361 0.35098 8.31282 -0.010674 0.279173 0.243292 3.59217 3.29139 20.44650 -0.010674 -0.279173 0.243292 11.12364 3.29139 15.97011 0.010674 -0.279173 -0.243292 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.7752203817 eV energy without entropy= -510.7752203817 energy(sigma->0) = -510.77522038 d Force = 0.4574814E-01[-0.681E-02, 0.983E-01] d Energy = 0.5329079E-01-0.754E-02 d Force =-0.1094472E+01[-0.119E+01,-0.994E+00] d Ewald = 0.4771557E+01-0.587E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3023856E+00 (-0.1150135E+02) number of electron 319.9999976 magnetization augmentation part 24.4473253 magnetization free energy = -0.504936415413E+03 energy without entropy= -0.504936415413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2527594E+00 (-0.3296457E+00) number of electron 319.9999975 magnetization augmentation part 24.4169397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 1.3290 free energy = -0.505189174774E+03 energy without entropy= -0.505189174774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5559169E-01 (-0.1572814E-01) number of electron 319.9999975 magnetization augmentation part 24.4514267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 1.0040 1.7311 free energy = -0.505133583087E+03 energy without entropy= -0.505133583087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.7753980E-02 (-0.3601905E-02) number of electron 319.9999975 magnetization augmentation part 24.4478216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 1.9561 1.0367 1.0367 free energy = -0.505125829106E+03 energy without entropy= -0.505125829106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1150114E-02 (-0.7409804E-03) number of electron 319.9999975 magnetization augmentation part 24.4452887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 2.1674 1.0143 1.3178 1.3178 free energy = -0.505124678993E+03 energy without entropy= -0.505124678993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.7685394E-03 (-0.9889003E-04) number of electron 319.9999975 magnetization augmentation part 24.4452887 magnetization free energy = -0.505123910453E+03 energy without entropy= -0.505123910453E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1535 2 -39.1535 3 -39.5917 4 -39.5917 5 -95.7524 6 -95.7524 7 -95.7524 8 -95.7524 9 -75.4712 10 -75.4712 11 -75.4712 12 -75.4712 13 -75.3870 14 -75.3870 15 -75.3870 16 -75.3870 17 -75.1686 18 -75.1686 19 -75.1686 20 -75.1686 21 -75.5172 22 -75.5172 23 -75.5172 24 -75.5172 25 -75.5033 26 -75.5033 27 -75.5033 28 -75.5033 29 -75.3391 30 -75.3391 31 -75.3391 32 -75.3391 33 -75.6627 34 -75.6627 35 -75.6627 36 -75.6627 37 -76.2357 38 -76.2357 39 -76.2357 40 -76.2357 41 -75.7857 42 -75.7857 43 -75.7857 44 -75.7857 45 -75.8171 46 -75.8171 47 -75.8171 48 -75.8171 49 -38.9961 50 -38.9961 51 -38.9961 52 -38.9961 53 -38.9113 54 -38.9112 55 -38.9113 56 -38.9112 57 -38.5965 58 -38.5967 59 -38.5965 60 -38.5967 61 -38.9150 62 -38.9150 63 -38.9150 64 -38.9150 65 -39.0755 66 -39.0754 67 -39.0755 68 -39.0754 69 -39.4571 70 -39.4571 71 -39.4571 72 -39.4571 73 -39.6863 74 -39.6863 75 -39.6863 76 -39.6863 77 -39.6086 78 -39.6086 79 -39.6086 80 -39.6086 81 -39.0439 82 -39.0440 83 -39.0439 84 -39.0440 85 -38.9923 86 -38.9922 87 -38.9923 88 -38.9922 89 -39.4002 90 -39.4002 91 -39.4002 92 -39.4002 93 -39.2854 94 -39.2854 95 -39.2854 96 -39.2854 E-fermi : -1.3695 XC(G=0): -8.1482 alpha+bet : -6.5073 Fermi energy: -1.3695011384 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1264 2.00000 2 -24.1254 2.00000 3 -24.1248 2.00000 4 -24.1238 2.00000 5 -21.0519 2.00000 6 -21.0513 2.00000 7 -20.8871 2.00000 8 -20.8862 2.00000 9 -20.4756 2.00000 10 -20.4705 2.00000 11 -20.4550 2.00000 12 -20.4401 2.00000 13 -20.4394 2.00000 14 -20.4286 2.00000 15 -20.2842 2.00000 16 -20.2813 2.00000 17 -20.2193 2.00000 18 -20.2015 2.00000 19 -20.1978 2.00000 20 -20.1692 2.00000 21 -20.1622 2.00000 22 -20.1616 2.00000 23 -20.1165 2.00000 24 -20.1153 2.00000 25 -20.0541 2.00000 26 -20.0398 2.00000 27 -20.0036 2.00000 28 -19.9982 2.00000 29 -19.9157 2.00000 30 -19.9134 2.00000 31 -19.9113 2.00000 32 -19.9091 2.00000 33 -19.8511 2.00000 34 -19.8506 2.00000 35 -19.8016 2.00000 36 -19.8015 2.00000 37 -19.5497 2.00000 38 -19.5442 2.00000 39 -19.5314 2.00000 40 -19.5264 2.00000 41 -9.9713 2.00000 42 -9.9359 2.00000 43 -9.9225 2.00000 44 -9.8846 2.00000 45 -9.1671 2.00000 46 -9.1640 2.00000 47 -8.9782 2.00000 48 -8.9773 2.00000 49 -8.8612 2.00000 50 -8.8306 2.00000 51 -8.8277 2.00000 52 -8.8068 2.00000 53 -8.6321 2.00000 54 -8.6253 2.00000 55 -8.5772 2.00000 56 -8.5763 2.00000 57 -8.5289 2.00000 58 -8.5241 2.00000 59 -8.3917 2.00000 60 -8.3876 2.00000 61 -8.2444 2.00000 62 -8.2357 2.00000 63 -8.2159 2.00000 64 -8.2085 2.00000 65 -8.0477 2.00000 66 -8.0347 2.00000 67 -7.9697 2.00000 68 -7.9570 2.00000 69 -7.2811 2.00000 70 -7.2528 2.00000 71 -7.2481 2.00000 72 -7.2283 2.00000 73 -7.1230 2.00000 74 -7.0566 2.00000 75 -7.0065 2.00000 76 -6.9258 2.00000 77 -6.7829 2.00000 78 -6.7526 2.00000 79 -6.6792 2.00000 80 -6.6587 2.00000 81 -6.3554 2.00000 82 -6.3420 2.00000 83 -6.1207 2.00000 84 -6.1117 2.00000 85 -5.6787 2.00000 86 -5.6656 2.00000 87 -5.5776 2.00000 88 -5.5693 2.00000 89 -5.2541 2.00000 90 -5.2297 2.00000 91 -5.1461 2.00000 92 -5.1225 2.00000 93 -5.0032 2.00000 94 -4.9759 2.00000 95 -4.8598 2.00000 96 -4.8417 2.00000 97 -4.7987 2.00000 98 -4.7825 2.00000 99 -4.7356 2.00000 100 -4.7057 2.00000 101 -4.6974 2.00000 102 -4.6882 2.00000 103 -4.4875 2.00000 104 -4.4809 2.00000 105 -3.9711 2.00000 106 -3.9565 2.00000 107 -3.9520 2.00000 108 -3.9369 2.00000 109 -3.8926 2.00000 110 -3.8869 2.00000 111 -3.8844 2.00000 112 -3.8368 2.00000 113 -3.7181 2.00000 114 -3.6962 2.00000 115 -3.6431 2.00000 116 -3.6194 2.00000 117 -3.5678 2.00000 118 -3.5616 2.00000 119 -3.5284 2.00000 120 -3.5281 2.00000 121 -3.5043 2.00000 122 -3.4931 2.00000 123 -3.4874 2.00000 124 -3.4834 2.00000 125 -3.4675 2.00000 126 -3.4468 2.00000 127 -3.4305 2.00000 128 -3.4253 2.00000 129 -3.0441 2.00000 130 -3.0436 2.00000 131 -2.7748 2.00000 132 -2.7700 2.00000 133 -2.6378 2.00000 134 -2.6363 2.00000 135 -2.6256 2.00000 136 -2.6141 2.00000 137 -2.5471 2.00000 138 -2.5369 2.00000 139 -2.4802 2.00000 140 -2.4706 2.00000 141 -2.4471 2.00000 142 -2.4067 2.00000 143 -2.2934 2.00000 144 -2.2797 2.00000 145 -2.1218 2.00000 146 -2.1046 2.00000 147 -1.9711 2.00000 148 -1.9542 2.00000 149 -1.8663 2.00000 150 -1.8633 2.00000 151 -1.8515 2.00000 152 -1.8481 2.00000 153 -1.7563 2.00000 154 -1.7561 2.00000 155 -1.7502 2.00000 156 -1.7483 2.00000 157 -1.6948 2.00000 158 -1.6603 2.00000 159 -1.6194 2.00000 160 -1.5916 2.00000 161 3.4504 0.00000 162 3.8102 0.00000 163 3.9939 0.00000 164 4.8437 0.00000 165 5.1202 0.00000 166 5.9477 0.00000 167 6.4087 0.00000 168 6.6402 0.00000 169 6.6909 0.00000 170 6.7685 0.00000 171 6.8097 0.00000 172 6.8487 0.00000 173 6.9049 0.00000 174 7.0131 0.00000 175 7.0719 0.00000 176 7.0909 0.00000 177 7.1464 0.00000 178 7.1532 0.00000 179 7.1543 0.00000 180 7.2678 0.00000 181 7.3107 0.00000 182 7.5235 0.00000 183 7.5975 0.00000 184 7.7519 0.00000 185 7.7581 0.00000 186 7.7966 0.00000 187 7.8581 0.00000 188 7.9614 0.00000 189 7.9819 0.00000 190 8.0770 0.00000 191 8.2381 0.00000 192 8.3213 0.00000 193 8.3718 0.00000 194 8.3792 0.00000 195 8.3941 0.00000 196 8.4430 0.00000 197 8.6258 0.00000 198 8.6398 0.00000 199 8.7355 0.00000 200 8.7443 0.00000 201 8.7606 0.00000 202 8.9216 0.00000 203 8.9270 0.00000 204 8.9360 0.00000 205 8.9662 0.00000 206 9.0868 0.00000 207 9.1159 0.00000 208 9.1770 0.00000 209 9.2892 0.00000 210 9.3549 0.00000 211 9.4475 0.00000 212 9.4657 0.00000 213 9.6022 0.00000 214 9.6833 0.00000 215 9.7051 0.00000 216 9.7131 0.00000 217 9.7370 0.00000 218 9.8675 0.00000 219 9.8808 0.00000 220 9.9567 0.00000 221 9.9744 0.00000 222 10.0781 0.00000 223 10.1360 0.00000 224 10.1882 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1222 2.00000 2 -24.1215 2.00000 3 -24.1209 2.00000 4 -24.1199 2.00000 5 -21.0407 2.00000 6 -21.0405 2.00000 7 -20.9059 2.00000 8 -20.9053 2.00000 9 -20.5290 2.00000 10 -20.5236 2.00000 11 -20.4963 2.00000 12 -20.4880 2.00000 13 -20.4204 2.00000 14 -20.3942 2.00000 15 -20.2982 2.00000 16 -20.2898 2.00000 17 -20.2358 2.00000 18 -20.2329 2.00000 19 -20.2004 2.00000 20 -20.1847 2.00000 21 -20.1586 2.00000 22 -20.1258 2.00000 23 -20.1046 2.00000 24 -20.0937 2.00000 25 -20.0632 2.00000 26 -20.0452 2.00000 27 -20.0210 2.00000 28 -20.0144 2.00000 29 -19.9112 2.00000 30 -19.8979 2.00000 31 -19.8852 2.00000 32 -19.8606 2.00000 33 -19.8544 2.00000 34 -19.8391 2.00000 35 -19.8360 2.00000 36 -19.8157 2.00000 37 -19.5153 2.00000 38 -19.5008 2.00000 39 -19.4881 2.00000 40 -19.4717 2.00000 41 -10.1916 2.00000 42 -10.1491 2.00000 43 -10.0932 2.00000 44 -10.0410 2.00000 45 -9.1004 2.00000 46 -9.0904 2.00000 47 -8.9109 2.00000 48 -8.8930 2.00000 49 -8.8139 2.00000 50 -8.7551 2.00000 51 -8.7369 2.00000 52 -8.6858 2.00000 53 -8.6130 2.00000 54 -8.5844 2.00000 55 -8.5065 2.00000 56 -8.4997 2.00000 57 -8.4319 2.00000 58 -8.4061 2.00000 59 -8.3686 2.00000 60 -8.3641 2.00000 61 -8.2765 2.00000 62 -8.2630 2.00000 63 -8.2279 2.00000 64 -8.1550 2.00000 65 -8.0757 2.00000 66 -8.0219 2.00000 67 -8.0093 2.00000 68 -7.9536 2.00000 69 -7.1995 2.00000 70 -7.1853 2.00000 71 -7.1152 2.00000 72 -7.0950 2.00000 73 -7.0177 2.00000 74 -6.9689 2.00000 75 -6.9504 2.00000 76 -6.9039 2.00000 77 -6.8176 2.00000 78 -6.7962 2.00000 79 -6.7605 2.00000 80 -6.7302 2.00000 81 -6.4904 2.00000 82 -6.4878 2.00000 83 -6.1507 2.00000 84 -6.1395 2.00000 85 -5.6489 2.00000 86 -5.6431 2.00000 87 -5.4117 2.00000 88 -5.3697 2.00000 89 -5.3366 2.00000 90 -5.2711 2.00000 91 -5.2193 2.00000 92 -5.2032 2.00000 93 -5.0832 2.00000 94 -5.0001 2.00000 95 -4.9622 2.00000 96 -4.9022 2.00000 97 -4.8413 2.00000 98 -4.8135 2.00000 99 -4.7214 2.00000 100 -4.7150 2.00000 101 -4.6368 2.00000 102 -4.6303 2.00000 103 -4.6091 2.00000 104 -4.5260 2.00000 105 -4.0946 2.00000 106 -4.0897 2.00000 107 -4.0135 2.00000 108 -3.9843 2.00000 109 -3.9526 2.00000 110 -3.9142 2.00000 111 -3.9011 2.00000 112 -3.8697 2.00000 113 -3.7565 2.00000 114 -3.7002 2.00000 115 -3.6754 2.00000 116 -3.6558 2.00000 117 -3.6436 2.00000 118 -3.6194 2.00000 119 -3.5673 2.00000 120 -3.5408 2.00000 121 -3.5124 2.00000 122 -3.5048 2.00000 123 -3.4673 2.00000 124 -3.4424 2.00000 125 -3.4200 2.00000 126 -3.4080 2.00000 127 -3.2902 2.00000 128 -3.2812 2.00000 129 -2.9786 2.00000 130 -2.9659 2.00000 131 -2.8480 2.00000 132 -2.8261 2.00000 133 -2.6983 2.00000 134 -2.6482 2.00000 135 -2.6381 2.00000 136 -2.6176 2.00000 137 -2.5991 2.00000 138 -2.5773 2.00000 139 -2.4837 2.00000 140 -2.4646 2.00000 141 -2.3990 2.00000 142 -2.3840 2.00000 143 -2.3564 2.00000 144 -2.3227 2.00000 145 -2.1567 2.00000 146 -2.1259 2.00000 147 -2.0142 2.00000 148 -1.9417 2.00000 149 -1.9079 2.00000 150 -1.8865 2.00000 151 -1.8737 2.00000 152 -1.8391 2.00000 153 -1.7605 2.00000 154 -1.7421 2.00000 155 -1.7385 2.00000 156 -1.7201 2.00000 157 -1.6677 2.00000 158 -1.6482 2.00000 159 -1.6180 2.00000 160 -1.6039 2.00000 161 4.2274 0.00000 162 4.4551 0.00000 163 4.7183 0.00000 164 5.3005 0.00000 165 5.6119 0.00000 166 5.8241 0.00000 167 5.8934 0.00000 168 6.1186 0.00000 169 6.3683 0.00000 170 6.4457 0.00000 171 6.6423 0.00000 172 6.6479 0.00000 173 6.8908 0.00000 174 6.9732 0.00000 175 6.9968 0.00000 176 7.1547 0.00000 177 7.2030 0.00000 178 7.2184 0.00000 179 7.3019 0.00000 180 7.3829 0.00000 181 7.4146 0.00000 182 7.4668 0.00000 183 7.5181 0.00000 184 7.5822 0.00000 185 7.6313 0.00000 186 7.7045 0.00000 187 7.7467 0.00000 188 7.8005 0.00000 189 7.8359 0.00000 190 7.9433 0.00000 191 7.9717 0.00000 192 8.0017 0.00000 193 8.0573 0.00000 194 8.1689 0.00000 195 8.3198 0.00000 196 8.3470 0.00000 197 8.3893 0.00000 198 8.4917 0.00000 199 8.5886 0.00000 200 8.6253 0.00000 201 8.7913 0.00000 202 8.8186 0.00000 203 8.8569 0.00000 204 8.9417 0.00000 205 9.0380 0.00000 206 9.0767 0.00000 207 9.1704 0.00000 208 9.2270 0.00000 209 9.2901 0.00000 210 9.3981 0.00000 211 9.4555 0.00000 212 9.5626 0.00000 213 9.6251 0.00000 214 9.7015 0.00000 215 9.7653 0.00000 216 9.7986 0.00000 217 9.9075 0.00000 218 9.9279 0.00000 219 10.0435 0.00000 220 10.0599 0.00000 221 10.1495 0.00000 222 10.2244 0.00000 223 10.2480 0.00000 224 10.3073 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1206 2.00000 2 -24.1200 2.00000 3 -24.1196 2.00000 4 -24.1189 2.00000 5 -21.0343 2.00000 6 -21.0341 2.00000 7 -20.9150 2.00000 8 -20.9147 2.00000 9 -20.5455 2.00000 10 -20.5352 2.00000 11 -20.5158 2.00000 12 -20.5044 2.00000 13 -20.3937 2.00000 14 -20.3923 2.00000 15 -20.2939 2.00000 16 -20.2893 2.00000 17 -20.2462 2.00000 18 -20.2359 2.00000 19 -20.2126 2.00000 20 -20.1833 2.00000 21 -20.1604 2.00000 22 -20.1507 2.00000 23 -20.0906 2.00000 24 -20.0903 2.00000 25 -20.0771 2.00000 26 -20.0360 2.00000 27 -20.0357 2.00000 28 -20.0069 2.00000 29 -19.8890 2.00000 30 -19.8858 2.00000 31 -19.8673 2.00000 32 -19.8664 2.00000 33 -19.8455 2.00000 34 -19.8413 2.00000 35 -19.8383 2.00000 36 -19.8349 2.00000 37 -19.4857 2.00000 38 -19.4856 2.00000 39 -19.4756 2.00000 40 -19.4754 2.00000 41 -10.1981 2.00000 42 -10.1943 2.00000 43 -10.1489 2.00000 44 -10.1446 2.00000 45 -9.0766 2.00000 46 -9.0596 2.00000 47 -8.9045 2.00000 48 -8.8625 2.00000 49 -8.7904 2.00000 50 -8.7726 2.00000 51 -8.7440 2.00000 52 -8.6753 2.00000 53 -8.5846 2.00000 54 -8.5374 2.00000 55 -8.5209 2.00000 56 -8.5062 2.00000 57 -8.4554 2.00000 58 -8.4068 2.00000 59 -8.3591 2.00000 60 -8.3398 2.00000 61 -8.2780 2.00000 62 -8.2527 2.00000 63 -8.2293 2.00000 64 -8.2025 2.00000 65 -7.9667 2.00000 66 -7.9619 2.00000 67 -7.8939 2.00000 68 -7.8920 2.00000 69 -7.2500 2.00000 70 -7.2428 2.00000 71 -7.1795 2.00000 72 -7.1588 2.00000 73 -6.9161 2.00000 74 -6.9042 2.00000 75 -6.8997 2.00000 76 -6.8899 2.00000 77 -6.8683 2.00000 78 -6.8133 2.00000 79 -6.7259 2.00000 80 -6.6948 2.00000 81 -6.5216 2.00000 82 -6.5198 2.00000 83 -6.1584 2.00000 84 -6.1574 2.00000 85 -5.6394 2.00000 86 -5.6348 2.00000 87 -5.3895 2.00000 88 -5.3687 2.00000 89 -5.3242 2.00000 90 -5.2721 2.00000 91 -5.2663 2.00000 92 -5.2514 2.00000 93 -5.0603 2.00000 94 -5.0182 2.00000 95 -4.9676 2.00000 96 -4.9397 2.00000 97 -4.8401 2.00000 98 -4.8168 2.00000 99 -4.7761 2.00000 100 -4.7687 2.00000 101 -4.6332 2.00000 102 -4.6145 2.00000 103 -4.5180 2.00000 104 -4.5130 2.00000 105 -4.1599 2.00000 106 -4.1305 2.00000 107 -4.0408 2.00000 108 -3.9816 2.00000 109 -3.9562 2.00000 110 -3.9263 2.00000 111 -3.9111 2.00000 112 -3.8890 2.00000 113 -3.8005 2.00000 114 -3.7801 2.00000 115 -3.6913 2.00000 116 -3.6806 2.00000 117 -3.6163 2.00000 118 -3.5639 2.00000 119 -3.5616 2.00000 120 -3.5220 2.00000 121 -3.5173 2.00000 122 -3.5079 2.00000 123 -3.4615 2.00000 124 -3.4389 2.00000 125 -3.4292 2.00000 126 -3.3727 2.00000 127 -3.2965 2.00000 128 -3.2706 2.00000 129 -2.9592 2.00000 130 -2.9510 2.00000 131 -2.8679 2.00000 132 -2.8444 2.00000 133 -2.6902 2.00000 134 -2.6768 2.00000 135 -2.6418 2.00000 136 -2.6249 2.00000 137 -2.6024 2.00000 138 -2.5791 2.00000 139 -2.4547 2.00000 140 -2.4336 2.00000 141 -2.3981 2.00000 142 -2.3656 2.00000 143 -2.3625 2.00000 144 -2.3532 2.00000 145 -2.1919 2.00000 146 -2.1781 2.00000 147 -1.9795 2.00000 148 -1.9494 2.00000 149 -1.9318 2.00000 150 -1.8795 2.00000 151 -1.8759 2.00000 152 -1.8625 2.00000 153 -1.7539 2.00000 154 -1.7387 2.00000 155 -1.7376 2.00000 156 -1.7192 2.00000 157 -1.6496 2.00000 158 -1.6306 2.00000 159 -1.6265 2.00000 160 -1.6114 2.00000 161 4.5410 0.00000 162 4.7783 0.00000 163 4.9924 0.00000 164 5.6807 0.00000 165 5.7373 0.00000 166 5.9060 0.00000 167 5.9690 0.00000 168 6.2059 0.00000 169 6.3682 0.00000 170 6.4547 0.00000 171 6.4948 0.00000 172 6.5290 0.00000 173 6.6005 0.00000 174 6.6743 0.00000 175 6.8232 0.00000 176 6.8340 0.00000 177 6.9119 0.00000 178 7.0581 0.00000 179 7.2837 0.00000 180 7.3751 0.00000 181 7.3872 0.00000 182 7.3891 0.00000 183 7.4038 0.00000 184 7.5403 0.00000 185 7.5890 0.00000 186 7.5916 0.00000 187 7.6528 0.00000 188 7.6560 0.00000 189 7.7702 0.00000 190 7.8055 0.00000 191 7.9863 0.00000 192 8.0504 0.00000 193 8.1160 0.00000 194 8.1583 0.00000 195 8.1878 0.00000 196 8.2317 0.00000 197 8.4187 0.00000 198 8.4224 0.00000 199 8.4922 0.00000 200 8.7202 0.00000 201 8.8233 0.00000 202 8.9396 0.00000 203 8.9607 0.00000 204 9.1156 0.00000 205 9.1520 0.00000 206 9.2447 0.00000 207 9.4157 0.00000 208 9.4290 0.00000 209 9.4894 0.00000 210 9.5120 0.00000 211 9.6102 0.00000 212 9.6485 0.00000 213 9.6542 0.00000 214 9.7176 0.00000 215 9.8172 0.00000 216 9.8705 0.00000 217 9.9609 0.00000 218 9.9833 0.00000 219 10.0241 0.00000 220 10.0922 0.00000 221 10.1452 0.00000 222 10.1739 0.00000 223 10.2134 0.00000 224 10.2578 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1236 2.00000 2 -24.1229 2.00000 3 -24.1222 2.00000 4 -24.1214 2.00000 5 -21.0443 2.00000 6 -21.0440 2.00000 7 -20.9013 2.00000 8 -20.9008 2.00000 9 -20.4904 2.00000 10 -20.4884 2.00000 11 -20.4697 2.00000 12 -20.4601 2.00000 13 -20.4347 2.00000 14 -20.4159 2.00000 15 -20.2882 2.00000 16 -20.2875 2.00000 17 -20.2368 2.00000 18 -20.2298 2.00000 19 -20.1898 2.00000 20 -20.1781 2.00000 21 -20.1702 2.00000 22 -20.1501 2.00000 23 -20.1180 2.00000 24 -20.1053 2.00000 25 -20.0627 2.00000 26 -20.0521 2.00000 27 -20.0284 2.00000 28 -20.0263 2.00000 29 -19.9076 2.00000 30 -19.9027 2.00000 31 -19.8933 2.00000 32 -19.8758 2.00000 33 -19.8529 2.00000 34 -19.8395 2.00000 35 -19.8130 2.00000 36 -19.7989 2.00000 37 -19.5269 2.00000 38 -19.5109 2.00000 39 -19.5090 2.00000 40 -19.4918 2.00000 41 -10.1071 2.00000 42 -10.0553 2.00000 43 -10.0349 2.00000 44 -9.9752 2.00000 45 -9.1179 2.00000 46 -9.1021 2.00000 47 -8.9388 2.00000 48 -8.9147 2.00000 49 -8.8304 2.00000 50 -8.8015 2.00000 51 -8.7770 2.00000 52 -8.7361 2.00000 53 -8.6323 2.00000 54 -8.6030 2.00000 55 -8.5231 2.00000 56 -8.4991 2.00000 57 -8.4488 2.00000 58 -8.4303 2.00000 59 -8.3892 2.00000 60 -8.3682 2.00000 61 -8.2600 2.00000 62 -8.2443 2.00000 63 -8.2163 2.00000 64 -8.1596 2.00000 65 -8.0727 2.00000 66 -8.0425 2.00000 67 -8.0075 2.00000 68 -7.9815 2.00000 69 -7.2665 2.00000 70 -7.2226 2.00000 71 -7.1371 2.00000 72 -7.0944 2.00000 73 -7.0827 2.00000 74 -7.0189 2.00000 75 -6.9816 2.00000 76 -6.8711 2.00000 77 -6.8518 2.00000 78 -6.8157 2.00000 79 -6.7781 2.00000 80 -6.7325 2.00000 81 -6.4140 2.00000 82 -6.4115 2.00000 83 -6.1305 2.00000 84 -6.1214 2.00000 85 -5.6416 2.00000 86 -5.6284 2.00000 87 -5.4925 2.00000 88 -5.4848 2.00000 89 -5.3042 2.00000 90 -5.2371 2.00000 91 -5.1891 2.00000 92 -5.1655 2.00000 93 -5.0474 2.00000 94 -4.9913 2.00000 95 -4.9617 2.00000 96 -4.9287 2.00000 97 -4.8315 2.00000 98 -4.7703 2.00000 99 -4.7626 2.00000 100 -4.7094 2.00000 101 -4.6741 2.00000 102 -4.6428 2.00000 103 -4.5620 2.00000 104 -4.5344 2.00000 105 -4.0233 2.00000 106 -3.9901 2.00000 107 -3.9819 2.00000 108 -3.9406 2.00000 109 -3.9135 2.00000 110 -3.9093 2.00000 111 -3.8675 2.00000 112 -3.8557 2.00000 113 -3.7287 2.00000 114 -3.7148 2.00000 115 -3.6559 2.00000 116 -3.6511 2.00000 117 -3.6128 2.00000 118 -3.5741 2.00000 119 -3.5715 2.00000 120 -3.5516 2.00000 121 -3.5075 2.00000 122 -3.4880 2.00000 123 -3.4749 2.00000 124 -3.4577 2.00000 125 -3.4318 2.00000 126 -3.4268 2.00000 127 -3.3473 2.00000 128 -3.3392 2.00000 129 -2.9909 2.00000 130 -2.9874 2.00000 131 -2.8176 2.00000 132 -2.8056 2.00000 133 -2.6719 2.00000 134 -2.6463 2.00000 135 -2.6305 2.00000 136 -2.6138 2.00000 137 -2.6006 2.00000 138 -2.5707 2.00000 139 -2.4951 2.00000 140 -2.4782 2.00000 141 -2.4036 2.00000 142 -2.3927 2.00000 143 -2.3204 2.00000 144 -2.3094 2.00000 145 -2.1499 2.00000 146 -2.1212 2.00000 147 -1.9925 2.00000 148 -1.9349 2.00000 149 -1.8697 2.00000 150 -1.8669 2.00000 151 -1.8644 2.00000 152 -1.8446 2.00000 153 -1.7682 2.00000 154 -1.7490 2.00000 155 -1.7388 2.00000 156 -1.7235 2.00000 157 -1.6908 2.00000 158 -1.6670 2.00000 159 -1.6213 2.00000 160 -1.6029 2.00000 161 3.8752 0.00000 162 4.1342 0.00000 163 4.4031 0.00000 164 5.0361 0.00000 165 5.4090 0.00000 166 5.9984 0.00000 167 6.2367 0.00000 168 6.3305 0.00000 169 6.5566 0.00000 170 6.6056 0.00000 171 6.6594 0.00000 172 6.7626 0.00000 173 6.9093 0.00000 174 6.9720 0.00000 175 7.0344 0.00000 176 7.0760 0.00000 177 7.1389 0.00000 178 7.1792 0.00000 179 7.2514 0.00000 180 7.3114 0.00000 181 7.4239 0.00000 182 7.5039 0.00000 183 7.5852 0.00000 184 7.5926 0.00000 185 7.6714 0.00000 186 7.7542 0.00000 187 7.7969 0.00000 188 7.8406 0.00000 189 7.8791 0.00000 190 7.9450 0.00000 191 7.9858 0.00000 192 8.1142 0.00000 193 8.1863 0.00000 194 8.2785 0.00000 195 8.3449 0.00000 196 8.3787 0.00000 197 8.4307 0.00000 198 8.4870 0.00000 199 8.5946 0.00000 200 8.6442 0.00000 201 8.7164 0.00000 202 8.8131 0.00000 203 8.8772 0.00000 204 8.8909 0.00000 205 8.9959 0.00000 206 9.1056 0.00000 207 9.1468 0.00000 208 9.2180 0.00000 209 9.2384 0.00000 210 9.3356 0.00000 211 9.4208 0.00000 212 9.5435 0.00000 213 9.6300 0.00000 214 9.7186 0.00000 215 9.7456 0.00000 216 9.7881 0.00000 217 9.9182 0.00000 218 9.9411 0.00000 219 9.9729 0.00000 220 10.0072 0.00000 221 10.0426 0.00000 222 10.1489 0.00000 223 10.2292 0.00000 224 10.3077 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1199 2.00000 2 -24.1195 2.00000 3 -24.1187 2.00000 4 -24.1182 2.00000 5 -21.0306 2.00000 6 -21.0306 2.00000 7 -20.9273 2.00000 8 -20.9271 2.00000 9 -20.4971 2.00000 10 -20.4951 2.00000 11 -20.4644 2.00000 12 -20.4602 2.00000 13 -20.4144 2.00000 14 -20.3821 2.00000 15 -20.3201 2.00000 16 -20.2990 2.00000 17 -20.2747 2.00000 18 -20.2463 2.00000 19 -20.2027 2.00000 20 -20.1874 2.00000 21 -20.1799 2.00000 22 -20.1621 2.00000 23 -20.1340 2.00000 24 -20.1117 2.00000 25 -20.0890 2.00000 26 -20.0846 2.00000 27 -20.0566 2.00000 28 -20.0498 2.00000 29 -19.8908 2.00000 30 -19.8846 2.00000 31 -19.8695 2.00000 32 -19.8617 2.00000 33 -19.8464 2.00000 34 -19.8337 2.00000 35 -19.7991 2.00000 36 -19.7852 2.00000 37 -19.4882 2.00000 38 -19.4791 2.00000 39 -19.4738 2.00000 40 -19.4618 2.00000 41 -10.2175 2.00000 42 -10.1548 2.00000 43 -10.1408 2.00000 44 -10.0707 2.00000 45 -9.0481 2.00000 46 -9.0174 2.00000 47 -8.9017 2.00000 48 -8.8757 2.00000 49 -8.8180 2.00000 50 -8.7850 2.00000 51 -8.7667 2.00000 52 -8.6989 2.00000 53 -8.6031 2.00000 54 -8.5729 2.00000 55 -8.4956 2.00000 56 -8.4452 2.00000 57 -8.4070 2.00000 58 -8.3898 2.00000 59 -8.3659 2.00000 60 -8.3343 2.00000 61 -8.2208 2.00000 62 -8.2112 2.00000 63 -8.1577 2.00000 64 -8.1103 2.00000 65 -8.0288 2.00000 66 -8.0047 2.00000 67 -7.9701 2.00000 68 -7.9285 2.00000 69 -7.2427 2.00000 70 -7.1920 2.00000 71 -7.1518 2.00000 72 -7.1428 2.00000 73 -7.0955 2.00000 74 -7.0620 2.00000 75 -6.9575 2.00000 76 -6.9420 2.00000 77 -6.8279 2.00000 78 -6.8109 2.00000 79 -6.7613 2.00000 80 -6.7280 2.00000 81 -6.4464 2.00000 82 -6.4441 2.00000 83 -6.1393 2.00000 84 -6.1271 2.00000 85 -5.6138 2.00000 86 -5.6065 2.00000 87 -5.4230 2.00000 88 -5.4097 2.00000 89 -5.3688 2.00000 90 -5.2894 2.00000 91 -5.2332 2.00000 92 -5.2218 2.00000 93 -5.1277 2.00000 94 -5.1093 2.00000 95 -5.0260 2.00000 96 -4.9606 2.00000 97 -4.9188 2.00000 98 -4.8713 2.00000 99 -4.8194 2.00000 100 -4.7626 2.00000 101 -4.6893 2.00000 102 -4.6498 2.00000 103 -4.5523 2.00000 104 -4.5139 2.00000 105 -4.0387 2.00000 106 -4.0350 2.00000 107 -3.9994 2.00000 108 -3.9635 2.00000 109 -3.9444 2.00000 110 -3.8990 2.00000 111 -3.8870 2.00000 112 -3.8575 2.00000 113 -3.7640 2.00000 114 -3.6509 2.00000 115 -3.6473 2.00000 116 -3.6425 2.00000 117 -3.6212 2.00000 118 -3.5814 2.00000 119 -3.5641 2.00000 120 -3.5284 2.00000 121 -3.5055 2.00000 122 -3.4828 2.00000 123 -3.4718 2.00000 124 -3.4645 2.00000 125 -3.4350 2.00000 126 -3.4180 2.00000 127 -3.2740 2.00000 128 -3.2641 2.00000 129 -2.9308 2.00000 130 -2.8918 2.00000 131 -2.8797 2.00000 132 -2.8356 2.00000 133 -2.7554 2.00000 134 -2.6991 2.00000 135 -2.6597 2.00000 136 -2.6051 2.00000 137 -2.5855 2.00000 138 -2.5738 2.00000 139 -2.5023 2.00000 140 -2.4886 2.00000 141 -2.4225 2.00000 142 -2.3844 2.00000 143 -2.3619 2.00000 144 -2.3451 2.00000 145 -2.1880 2.00000 146 -2.1369 2.00000 147 -1.9982 2.00000 148 -1.9418 2.00000 149 -1.8751 2.00000 150 -1.8713 2.00000 151 -1.8464 2.00000 152 -1.8274 2.00000 153 -1.7587 2.00000 154 -1.7405 2.00000 155 -1.7186 2.00000 156 -1.7152 2.00000 157 -1.6974 2.00000 158 -1.6717 2.00000 159 -1.6397 2.00000 160 -1.6210 2.00000 161 4.6063 0.00000 162 4.7340 0.00000 163 5.0717 0.00000 164 5.3946 0.00000 165 5.8435 0.00000 166 5.9674 0.00000 167 6.0434 0.00000 168 6.1348 0.00000 169 6.3236 0.00000 170 6.3683 0.00000 171 6.5555 0.00000 172 6.6473 0.00000 173 6.7564 0.00000 174 6.7866 0.00000 175 6.9304 0.00000 176 6.9598 0.00000 177 7.0637 0.00000 178 7.1181 0.00000 179 7.1673 0.00000 180 7.2484 0.00000 181 7.2970 0.00000 182 7.3253 0.00000 183 7.3855 0.00000 184 7.3961 0.00000 185 7.4554 0.00000 186 7.5341 0.00000 187 7.5784 0.00000 188 7.7266 0.00000 189 7.7603 0.00000 190 7.8468 0.00000 191 7.8925 0.00000 192 7.9255 0.00000 193 8.0222 0.00000 194 8.0958 0.00000 195 8.1578 0.00000 196 8.1836 0.00000 197 8.3019 0.00000 198 8.4277 0.00000 199 8.4726 0.00000 200 8.4876 0.00000 201 8.7298 0.00000 202 8.7550 0.00000 203 8.7649 0.00000 204 8.9306 0.00000 205 9.1019 0.00000 206 9.1145 0.00000 207 9.2517 0.00000 208 9.3231 0.00000 209 9.3737 0.00000 210 9.4607 0.00000 211 9.4918 0.00000 212 9.6227 0.00000 213 9.7054 0.00000 214 9.8196 0.00000 215 9.8442 0.00000 216 9.8862 0.00000 217 9.9630 0.00000 218 10.0143 0.00000 219 10.0214 0.00000 220 10.0777 0.00000 221 10.1476 0.00000 222 10.2394 0.00000 223 10.2897 0.00000 224 10.3441 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1178 2.00000 2 -24.1173 2.00000 3 -24.1170 2.00000 4 -24.1165 2.00000 5 -21.0183 2.00000 6 -21.0182 2.00000 7 -20.9489 2.00000 8 -20.9489 2.00000 9 -20.4764 2.00000 10 -20.4752 2.00000 11 -20.4416 2.00000 12 -20.4416 2.00000 13 -20.3761 2.00000 14 -20.3533 2.00000 15 -20.3488 2.00000 16 -20.3482 2.00000 17 -20.3174 2.00000 18 -20.2607 2.00000 19 -20.2342 2.00000 20 -20.1923 2.00000 21 -20.1849 2.00000 22 -20.1665 2.00000 23 -20.1569 2.00000 24 -20.1392 2.00000 25 -20.1052 2.00000 26 -20.0944 2.00000 27 -20.0603 2.00000 28 -20.0601 2.00000 29 -19.8925 2.00000 30 -19.8773 2.00000 31 -19.8676 2.00000 32 -19.8546 2.00000 33 -19.8326 2.00000 34 -19.8321 2.00000 35 -19.7756 2.00000 36 -19.7754 2.00000 37 -19.4603 2.00000 38 -19.4596 2.00000 39 -19.4568 2.00000 40 -19.4561 2.00000 41 -10.2528 2.00000 42 -10.2138 2.00000 43 -10.1589 2.00000 44 -10.1125 2.00000 45 -8.9951 2.00000 46 -8.9114 2.00000 47 -8.9074 2.00000 48 -8.8628 2.00000 49 -8.7809 2.00000 50 -8.7762 2.00000 51 -8.7722 2.00000 52 -8.7048 2.00000 53 -8.5803 2.00000 54 -8.5784 2.00000 55 -8.4935 2.00000 56 -8.4326 2.00000 57 -8.4187 2.00000 58 -8.3919 2.00000 59 -8.3757 2.00000 60 -8.3528 2.00000 61 -8.2258 2.00000 62 -8.1267 2.00000 63 -8.1219 2.00000 64 -8.0644 2.00000 65 -7.9743 2.00000 66 -7.9699 2.00000 67 -7.8670 2.00000 68 -7.8589 2.00000 69 -7.2709 2.00000 70 -7.2591 2.00000 71 -7.2090 2.00000 72 -7.2005 2.00000 73 -7.1928 2.00000 74 -7.1894 2.00000 75 -6.9879 2.00000 76 -6.9789 2.00000 77 -6.7648 2.00000 78 -6.7516 2.00000 79 -6.6741 2.00000 80 -6.6716 2.00000 81 -6.4314 2.00000 82 -6.4167 2.00000 83 -6.1268 2.00000 84 -6.1257 2.00000 85 -5.5847 2.00000 86 -5.5788 2.00000 87 -5.4387 2.00000 88 -5.4313 2.00000 89 -5.3804 2.00000 90 -5.3572 2.00000 91 -5.2972 2.00000 92 -5.2657 2.00000 93 -5.1623 2.00000 94 -5.1198 2.00000 95 -5.0898 2.00000 96 -4.9928 2.00000 97 -4.9381 2.00000 98 -4.9315 2.00000 99 -4.9014 2.00000 100 -4.8390 2.00000 101 -4.7501 2.00000 102 -4.6533 2.00000 103 -4.4974 2.00000 104 -4.4745 2.00000 105 -4.1055 2.00000 106 -4.0467 2.00000 107 -4.0248 2.00000 108 -3.9794 2.00000 109 -3.9002 2.00000 110 -3.8685 2.00000 111 -3.8580 2.00000 112 -3.8185 2.00000 113 -3.6479 2.00000 114 -3.6377 2.00000 115 -3.6235 2.00000 116 -3.6162 2.00000 117 -3.6102 2.00000 118 -3.6007 2.00000 119 -3.5563 2.00000 120 -3.5371 2.00000 121 -3.5283 2.00000 122 -3.5022 2.00000 123 -3.4987 2.00000 124 -3.4448 2.00000 125 -3.4431 2.00000 126 -3.4212 2.00000 127 -3.2441 2.00000 128 -3.2434 2.00000 129 -2.9380 2.00000 130 -2.9155 2.00000 131 -2.8556 2.00000 132 -2.7795 2.00000 133 -2.7375 2.00000 134 -2.7237 2.00000 135 -2.6874 2.00000 136 -2.6388 2.00000 137 -2.5837 2.00000 138 -2.5601 2.00000 139 -2.4871 2.00000 140 -2.4835 2.00000 141 -2.4690 2.00000 142 -2.4673 2.00000 143 -2.3674 2.00000 144 -2.3484 2.00000 145 -2.1761 2.00000 146 -2.1569 2.00000 147 -1.9774 2.00000 148 -1.9661 2.00000 149 -1.8865 2.00000 150 -1.8465 2.00000 151 -1.8388 2.00000 152 -1.8104 2.00000 153 -1.7354 2.00000 154 -1.7307 2.00000 155 -1.7189 2.00000 156 -1.7184 2.00000 157 -1.7138 2.00000 158 -1.6792 2.00000 159 -1.6585 2.00000 160 -1.6338 2.00000 161 5.3375 0.00000 162 5.4182 0.00000 163 5.4523 0.00000 164 5.6301 0.00000 165 5.8095 0.00000 166 5.8641 0.00000 167 5.9513 0.00000 168 6.1324 0.00000 169 6.1972 0.00000 170 6.3348 0.00000 171 6.4338 0.00000 172 6.5749 0.00000 173 6.6051 0.00000 174 6.6442 0.00000 175 6.7655 0.00000 176 6.8503 0.00000 177 6.8915 0.00000 178 7.0598 0.00000 179 7.1058 0.00000 180 7.1145 0.00000 181 7.1273 0.00000 182 7.1960 0.00000 183 7.3239 0.00000 184 7.3351 0.00000 185 7.3577 0.00000 186 7.3700 0.00000 187 7.4428 0.00000 188 7.5294 0.00000 189 7.5818 0.00000 190 7.6992 0.00000 191 7.7000 0.00000 192 7.7549 0.00000 193 8.0660 0.00000 194 8.1209 0.00000 195 8.1480 0.00000 196 8.1561 0.00000 197 8.1759 0.00000 198 8.2286 0.00000 199 8.4088 0.00000 200 8.4500 0.00000 201 8.4825 0.00000 202 8.7597 0.00000 203 8.7602 0.00000 204 8.9422 0.00000 205 9.0352 0.00000 206 9.1856 0.00000 207 9.4033 0.00000 208 9.4204 0.00000 209 9.4707 0.00000 210 9.5293 0.00000 211 9.5618 0.00000 212 9.6647 0.00000 213 9.8154 0.00000 214 9.8416 0.00000 215 10.0277 0.00000 216 10.0304 0.00000 217 10.0439 0.00000 218 10.0444 0.00000 219 10.2433 0.00000 220 10.2845 0.00000 221 10.3096 0.00000 222 10.3506 0.00000 223 10.5692 0.00000 224 10.6214 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1200 2.00000 2 -24.1195 2.00000 3 -24.1189 2.00000 4 -24.1180 2.00000 5 -21.0326 2.00000 6 -21.0325 2.00000 7 -20.9211 2.00000 8 -20.9207 2.00000 9 -20.5341 2.00000 10 -20.5295 2.00000 11 -20.4927 2.00000 12 -20.4915 2.00000 13 -20.4061 2.00000 14 -20.3584 2.00000 15 -20.3317 2.00000 16 -20.2957 2.00000 17 -20.2559 2.00000 18 -20.2385 2.00000 19 -20.2008 2.00000 20 -20.1821 2.00000 21 -20.1617 2.00000 22 -20.1487 2.00000 23 -20.1222 2.00000 24 -20.0936 2.00000 25 -20.0801 2.00000 26 -20.0703 2.00000 27 -20.0372 2.00000 28 -20.0323 2.00000 29 -19.8940 2.00000 30 -19.8845 2.00000 31 -19.8740 2.00000 32 -19.8551 2.00000 33 -19.8469 2.00000 34 -19.8379 2.00000 35 -19.8259 2.00000 36 -19.8029 2.00000 37 -19.4927 2.00000 38 -19.4833 2.00000 39 -19.4681 2.00000 40 -19.4556 2.00000 41 -10.2487 2.00000 42 -10.1918 2.00000 43 -10.1565 2.00000 44 -10.0918 2.00000 45 -9.0626 2.00000 46 -9.0475 2.00000 47 -8.9040 2.00000 48 -8.8882 2.00000 49 -8.8128 2.00000 50 -8.7736 2.00000 51 -8.7002 2.00000 52 -8.6898 2.00000 53 -8.5842 2.00000 54 -8.5620 2.00000 55 -8.5031 2.00000 56 -8.4566 2.00000 57 -8.4190 2.00000 58 -8.3960 2.00000 59 -8.3484 2.00000 60 -8.3192 2.00000 61 -8.2623 2.00000 62 -8.2310 2.00000 63 -8.2111 2.00000 64 -8.1650 2.00000 65 -8.0495 2.00000 66 -7.9861 2.00000 67 -7.9414 2.00000 68 -7.8877 2.00000 69 -7.2039 2.00000 70 -7.1691 2.00000 71 -7.1135 2.00000 72 -7.0625 2.00000 73 -7.0298 2.00000 74 -7.0070 2.00000 75 -6.9776 2.00000 76 -6.9168 2.00000 77 -6.8682 2.00000 78 -6.7916 2.00000 79 -6.7616 2.00000 80 -6.7026 2.00000 81 -6.4960 2.00000 82 -6.4957 2.00000 83 -6.1601 2.00000 84 -6.1469 2.00000 85 -5.6393 2.00000 86 -5.6312 2.00000 87 -5.4201 2.00000 88 -5.3515 2.00000 89 -5.3331 2.00000 90 -5.2910 2.00000 91 -5.2337 2.00000 92 -5.2049 2.00000 93 -5.1413 2.00000 94 -5.0954 2.00000 95 -4.9749 2.00000 96 -4.9366 2.00000 97 -4.8684 2.00000 98 -4.8417 2.00000 99 -4.8036 2.00000 100 -4.7696 2.00000 101 -4.6710 2.00000 102 -4.6384 2.00000 103 -4.5744 2.00000 104 -4.4802 2.00000 105 -4.0979 2.00000 106 -4.0959 2.00000 107 -4.0286 2.00000 108 -4.0012 2.00000 109 -3.9541 2.00000 110 -3.9377 2.00000 111 -3.9023 2.00000 112 -3.8871 2.00000 113 -3.8149 2.00000 114 -3.6870 2.00000 115 -3.6688 2.00000 116 -3.6522 2.00000 117 -3.6139 2.00000 118 -3.5864 2.00000 119 -3.5634 2.00000 120 -3.5353 2.00000 121 -3.5186 2.00000 122 -3.4844 2.00000 123 -3.4765 2.00000 124 -3.4369 2.00000 125 -3.4287 2.00000 126 -3.3941 2.00000 127 -3.2504 2.00000 128 -3.2398 2.00000 129 -2.9582 2.00000 130 -2.9034 2.00000 131 -2.8866 2.00000 132 -2.8346 2.00000 133 -2.7775 2.00000 134 -2.6843 2.00000 135 -2.6529 2.00000 136 -2.5954 2.00000 137 -2.5884 2.00000 138 -2.5357 2.00000 139 -2.4818 2.00000 140 -2.4722 2.00000 141 -2.4655 2.00000 142 -2.3896 2.00000 143 -2.3621 2.00000 144 -2.3346 2.00000 145 -2.1864 2.00000 146 -2.1308 2.00000 147 -2.0213 2.00000 148 -1.9441 2.00000 149 -1.9039 2.00000 150 -1.8890 2.00000 151 -1.8683 2.00000 152 -1.8305 2.00000 153 -1.7607 2.00000 154 -1.7425 2.00000 155 -1.7241 2.00000 156 -1.7080 2.00000 157 -1.6681 2.00000 158 -1.6445 2.00000 159 -1.6323 2.00000 160 -1.6146 2.00000 161 4.8591 0.00000 162 4.9712 0.00000 163 5.2803 0.00000 164 5.4127 0.00000 165 5.5280 0.00000 166 5.6084 0.00000 167 5.9029 0.00000 168 6.0549 0.00000 169 6.1991 0.00000 170 6.3456 0.00000 171 6.4170 0.00000 172 6.7004 0.00000 173 6.7852 0.00000 174 6.8245 0.00000 175 6.8713 0.00000 176 6.9881 0.00000 177 7.0732 0.00000 178 7.1514 0.00000 179 7.2669 0.00000 180 7.2864 0.00000 181 7.2992 0.00000 182 7.3660 0.00000 183 7.4307 0.00000 184 7.4889 0.00000 185 7.5545 0.00000 186 7.6174 0.00000 187 7.6592 0.00000 188 7.7177 0.00000 189 7.8137 0.00000 190 7.8710 0.00000 191 7.9225 0.00000 192 7.9638 0.00000 193 8.0237 0.00000 194 8.1402 0.00000 195 8.2353 0.00000 196 8.3045 0.00000 197 8.3863 0.00000 198 8.4373 0.00000 199 8.4614 0.00000 200 8.6386 0.00000 201 8.7570 0.00000 202 8.8375 0.00000 203 8.8560 0.00000 204 8.9017 0.00000 205 9.0473 0.00000 206 9.1275 0.00000 207 9.1834 0.00000 208 9.2914 0.00000 209 9.3569 0.00000 210 9.4307 0.00000 211 9.4902 0.00000 212 9.5238 0.00000 213 9.6081 0.00000 214 9.7057 0.00000 215 9.7888 0.00000 216 9.9024 0.00000 217 9.9464 0.00000 218 10.0067 0.00000 219 10.0789 0.00000 220 10.0870 0.00000 221 10.1095 0.00000 222 10.2143 0.00000 223 10.2725 0.00000 224 10.3287 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.994 9.592 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 9.592 30.539 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 7.059 0.001 -0.001 10.433 0.001 -0.001 -0.000 -0.000 0.001 7.059 0.000 0.001 10.432 0.001 -0.000 -0.000 -0.001 0.000 7.059 -0.001 0.001 10.433 -0.000 -0.000 10.433 0.001 -0.001 14.554 0.002 -0.002 -0.000 -0.000 0.001 10.432 0.001 0.002 14.554 0.001 -0.000 -0.000 -0.001 0.001 10.433 -0.002 0.001 14.555 -0.001 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.001 0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.919 -0.047 0.000 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 -0.000 0.006 0.002 -0.047 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.110 -0.001 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.110 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.002 0.112 -0.000 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.013 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.012 0.003 0.006 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.046 -0.012 0.004 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.012 0.020 0.005 -0.014 0.006 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.004 0.005 0.015 -0.016 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.016 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2722958 Edisp (eV): -5.51974 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 441.23531 441.23531 441.23531 Ewald -3567.83652 -2967.37521 -3751.09421 0.00000 -0.00000 1020.79532 Hartree 2638.81016 2882.98082 2648.13996 -0.00002 0.00000 408.51700 E(xc) -1471.66516 -1469.07469 -1472.59069 0.00028 0.00004 3.55416 Local -3551.98868 -4300.88404 -3432.54479 0.00303 -0.00005 -1265.53753 n-local -845.90498 -847.85965 -852.13381 0.00070 -0.00024 4.82293 augment 214.46181 208.77571 217.83545 -0.00115 0.00018 -10.57827 Kinetic 6138.02666 6051.30766 6199.15810 0.00000 0.00033 -165.20638 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.66844 -7.67573 -7.91103 0.00000 0.00000 0.14264 ------------------------------------------------------------------------------------- Total -12.52984 -8.56981 -9.90571 0.00000 0.00000 -3.49012 in kB -22.43272 -15.34291 -17.73463 0.00000 0.00000 -6.24852 external pressure = -18.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 894.90 direct lattice vectors reciprocal lattice vectors 10.138252174 0.000000000 0.032373836 0.098588448 -0.137365862 0.014995290 5.069126087 3.639914552 0.016186918 0.000000000 0.274731724 0.000000000 -3.686700261 0.000000000 24.238680550 -0.000131677 0.000000000 0.041236343 length of vectors 10.138303863 6.240615294 24.517450798 0.169746637 0.274731724 0.041236553 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.109E-12 0.192E-12 -.485E-13 -.478E-14 0.126E-14 -.622E-14 -.193E-28 0.000E+00 0.000E+00 0.553E-13 -.154E-12 -.104E-11 0.182E-14 -.112E-12 0.380E-13 -.322E-14 0.152E-13 0.977E-14 0.126E-27 0.000E+00 0.000E+00 0.200E-13 0.533E-13 -.141E-13 0.670E-05 -.197E+01 -.927E-05 0.166E-11 0.150E+01 0.165E-11 -.234E-16 0.358E+00 0.110E-19 0.193E-06 0.116E-01 0.712E-06 -.670E-05 0.197E+01 0.927E-05 -.166E-11 -.150E+01 -.170E-11 0.279E-16 -.358E+00 -.678E-20 -.193E-06 -.116E-01 -.712E-06 -.135E+02 -.465E+01 -.218E+02 0.143E+02 0.437E+01 0.217E+02 0.144E+00 0.945E+00 -.103E+01 -.183E-01 -.144E-01 0.180E+00 0.135E+02 -.465E+01 0.218E+02 -.143E+02 0.437E+01 -.217E+02 -.144E+00 0.945E+00 0.103E+01 0.183E-01 -.144E-01 -.180E+00 0.135E+02 0.465E+01 0.218E+02 -.143E+02 -.437E+01 -.217E+02 -.144E+00 -.945E+00 0.103E+01 0.183E-01 0.144E-01 -.180E+00 -.135E+02 0.465E+01 -.218E+02 0.143E+02 -.437E+01 0.217E+02 0.144E+00 -.945E+00 -.103E+01 -.183E-01 0.144E-01 0.180E+00 0.144E+03 -.165E+03 -.605E+02 -.172E+03 0.195E+03 0.691E+02 0.282E+02 -.298E+02 -.865E+01 0.426E-02 -.133E-01 0.172E+00 -.144E+03 -.165E+03 0.605E+02 0.172E+03 0.195E+03 -.691E+02 -.282E+02 -.298E+02 0.865E+01 -.426E-02 -.133E-01 -.172E+00 -.144E+03 0.165E+03 0.605E+02 0.172E+03 -.195E+03 -.691E+02 -.282E+02 0.298E+02 0.865E+01 -.426E-02 0.133E-01 -.172E+00 0.144E+03 0.165E+03 -.605E+02 -.172E+03 -.195E+03 0.691E+02 0.282E+02 0.298E+02 -.865E+01 0.426E-02 0.133E-01 0.172E+00 -.170E+03 0.477E+01 -.170E+03 0.202E+03 -.566E+01 0.200E+03 -.315E+02 0.835E+00 -.296E+02 -.115E-01 -.142E-01 0.143E+00 0.170E+03 0.477E+01 0.170E+03 -.202E+03 -.566E+01 -.200E+03 0.315E+02 0.835E+00 0.296E+02 0.115E-01 -.142E-01 -.143E+00 0.170E+03 -.477E+01 0.170E+03 -.202E+03 0.566E+01 -.200E+03 0.315E+02 -.835E+00 0.296E+02 0.115E-01 0.142E-01 -.143E+00 -.170E+03 -.477E+01 -.170E+03 0.202E+03 0.566E+01 0.200E+03 -.315E+02 -.835E+00 -.296E+02 -.115E-01 0.142E-01 0.143E+00 -.111E+03 -.593E+02 0.202E+03 0.127E+03 0.677E+02 -.239E+03 -.161E+02 -.849E+01 0.366E+02 -.167E-01 -.657E-02 0.135E+00 0.111E+03 -.593E+02 -.202E+03 -.127E+03 0.677E+02 0.239E+03 0.161E+02 -.849E+01 -.366E+02 0.167E-01 -.657E-02 -.135E+00 0.111E+03 0.593E+02 -.202E+03 -.127E+03 -.677E+02 0.239E+03 0.161E+02 0.849E+01 -.366E+02 0.167E-01 0.657E-02 -.135E+00 -.111E+03 0.593E+02 0.202E+03 0.127E+03 -.677E+02 -.239E+03 -.161E+02 0.849E+01 0.366E+02 -.167E-01 0.657E-02 0.135E+00 0.106E+03 0.221E+03 -.115E+02 -.127E+03 -.260E+03 0.921E+01 0.205E+02 0.383E+02 0.207E+01 0.953E-02 0.121E-01 0.179E+00 -.106E+03 0.221E+03 0.115E+02 0.127E+03 -.260E+03 -.921E+01 -.205E+02 0.383E+02 -.207E+01 -.953E-02 0.121E-01 -.179E+00 -.106E+03 -.221E+03 0.115E+02 0.127E+03 0.260E+03 -.921E+01 -.205E+02 -.383E+02 -.207E+01 -.953E-02 -.121E-01 -.179E+00 0.106E+03 -.221E+03 -.115E+02 -.127E+03 0.260E+03 0.921E+01 0.205E+02 -.383E+02 0.207E+01 0.953E-02 -.121E-01 0.179E+00 -.302E+02 -.332E+02 0.337E+02 0.350E+02 0.211E+02 -.653E+02 -.476E+01 0.122E+02 0.318E+02 -.399E-02 -.119E-02 0.983E-01 0.302E+02 -.332E+02 -.337E+02 -.350E+02 0.211E+02 0.653E+02 0.476E+01 0.122E+02 -.318E+02 0.399E-02 -.119E-02 -.983E-01 0.302E+02 0.332E+02 -.337E+02 -.350E+02 -.211E+02 0.653E+02 0.476E+01 -.122E+02 -.318E+02 0.399E-02 0.119E-02 -.983E-01 -.302E+02 0.332E+02 0.337E+02 0.350E+02 -.211E+02 -.653E+02 -.476E+01 -.122E+02 0.318E+02 -.399E-02 0.119E-02 0.983E-01 0.398E+02 -.183E+02 -.100E+02 -.538E+02 0.477E+02 -.142E+00 0.140E+02 -.299E+02 0.101E+02 0.919E-02 0.151E-02 0.137E+00 -.398E+02 -.183E+02 0.100E+02 0.538E+02 0.477E+02 0.142E+00 -.140E+02 -.299E+02 -.101E+02 -.919E-02 0.151E-02 -.137E+00 -.398E+02 0.183E+02 0.100E+02 0.538E+02 -.477E+02 0.142E+00 -.140E+02 0.299E+02 -.101E+02 -.919E-02 -.151E-02 -.137E+00 0.398E+02 0.183E+02 -.100E+02 -.538E+02 -.477E+02 -.142E+00 0.140E+02 0.299E+02 0.101E+02 0.919E-02 -.151E-02 0.137E+00 0.669E+01 0.414E+02 -.354E+02 0.229E+02 -.590E+02 0.369E+02 -.290E+02 0.184E+02 -.337E+00 -.155E-01 -.207E-02 0.199E-01 -.669E+01 0.414E+02 0.354E+02 -.229E+02 -.590E+02 -.369E+02 0.290E+02 0.184E+02 0.337E+00 0.155E-01 -.208E-02 -.199E-01 -.669E+01 -.414E+02 0.354E+02 -.229E+02 0.590E+02 -.369E+02 0.290E+02 -.184E+02 0.337E+00 0.155E-01 0.207E-02 -.199E-01 0.669E+01 -.414E+02 -.354E+02 0.229E+02 0.590E+02 0.369E+02 -.290E+02 -.184E+02 -.337E+00 -.155E-01 0.208E-02 0.199E-01 0.933E+01 -.596E+01 0.474E+02 -.555E+01 -.337E+01 -.824E+02 -.409E+01 0.885E+01 0.345E+02 0.156E-01 0.382E-02 -.668E-01 -.933E+01 -.596E+01 -.474E+02 0.555E+01 -.337E+01 0.824E+02 0.409E+01 0.885E+01 -.345E+02 -.156E-01 0.382E-02 0.668E-01 -.933E+01 0.596E+01 -.474E+02 0.555E+01 0.337E+01 0.824E+02 0.409E+01 -.885E+01 -.345E+02 -.156E-01 -.382E-02 0.668E-01 0.933E+01 0.596E+01 0.474E+02 -.555E+01 0.337E+01 -.824E+02 -.409E+01 -.885E+01 0.345E+02 0.156E-01 -.382E-02 -.668E-01 0.133E+02 -.141E+02 -.526E+01 -.153E+00 0.427E+02 0.568E+01 -.149E+02 -.291E+02 -.894E+00 0.703E-02 0.975E-02 -.545E-01 -.133E+02 -.141E+02 0.526E+01 0.153E+00 0.427E+02 -.568E+01 0.149E+02 -.291E+02 0.894E+00 -.703E-02 0.975E-02 0.545E-01 -.133E+02 0.141E+02 0.526E+01 0.153E+00 -.427E+02 -.568E+01 0.149E+02 0.291E+02 0.894E+00 -.703E-02 -.975E-02 0.545E-01 0.133E+02 0.141E+02 -.526E+01 -.153E+00 -.427E+02 0.568E+01 -.149E+02 0.291E+02 -.894E+00 0.703E-02 -.975E-02 -.545E-01 0.165E+02 -.884E+01 -.668E+01 -.114E+02 0.110E+02 0.390E+02 -.513E+01 -.188E+01 -.323E+02 0.392E-02 0.845E-02 0.129E+00 -.165E+02 -.884E+01 0.668E+01 0.114E+02 0.110E+02 -.390E+02 0.513E+01 -.188E+01 0.323E+02 -.392E-02 0.845E-02 -.129E+00 -.165E+02 0.884E+01 0.668E+01 0.114E+02 -.110E+02 -.390E+02 0.513E+01 0.188E+01 0.323E+02 -.392E-02 -.845E-02 -.129E+00 0.165E+02 0.884E+01 -.668E+01 -.114E+02 -.110E+02 0.390E+02 -.513E+01 0.188E+01 -.323E+02 0.392E-02 -.845E-02 0.129E+00 -.319E+02 0.182E+01 -.469E+02 0.359E+02 -.351E+01 0.526E+02 -.434E+01 0.197E+01 -.599E+01 0.329E-02 -.281E-02 0.297E-01 0.319E+02 0.182E+01 0.469E+02 -.359E+02 -.351E+01 -.526E+02 0.434E+01 0.197E+01 0.599E+01 -.329E-02 -.281E-02 -.297E-01 0.319E+02 -.182E+01 0.469E+02 -.359E+02 0.351E+01 -.526E+02 0.434E+01 -.197E+01 0.599E+01 -.329E-02 0.281E-02 -.297E-01 -.319E+02 -.182E+01 -.469E+02 0.359E+02 0.351E+01 0.526E+02 -.434E+01 -.197E+01 -.599E+01 0.329E-02 0.281E-02 0.297E-01 0.221E+02 -.508E+02 -.709E+01 -.264E+02 0.566E+02 0.859E+01 0.451E+01 -.596E+01 -.138E+01 -.330E-02 0.183E-02 0.191E-01 -.221E+02 -.508E+02 0.709E+01 0.264E+02 0.566E+02 -.859E+01 -.451E+01 -.596E+01 0.138E+01 0.330E-02 0.183E-02 -.191E-01 -.221E+02 0.508E+02 0.709E+01 0.264E+02 -.566E+02 -.859E+01 -.451E+01 0.596E+01 0.138E+01 0.330E-02 -.183E-02 -.191E-01 0.221E+02 0.508E+02 -.709E+01 -.264E+02 -.566E+02 0.859E+01 0.451E+01 0.596E+01 -.138E+01 -.330E-02 -.183E-02 0.191E-01 0.254E+02 0.464E+02 0.660E+01 -.287E+02 -.522E+02 -.689E+01 0.365E+01 0.631E+01 0.445E+00 -.217E-02 -.339E-02 0.211E-01 -.254E+02 0.464E+02 -.660E+01 0.287E+02 -.522E+02 0.689E+01 -.365E+01 0.631E+01 -.445E+00 0.217E-02 -.339E-02 -.211E-01 -.254E+02 -.464E+02 -.660E+01 0.287E+02 0.522E+02 0.689E+01 -.365E+01 -.631E+01 -.445E+00 0.217E-02 0.339E-02 -.211E-01 0.254E+02 -.464E+02 0.660E+01 -.287E+02 0.522E+02 -.689E+01 0.365E+01 -.631E+01 0.445E+00 -.217E-02 0.339E-02 0.211E-01 -.393E+02 0.136E+02 -.348E+02 0.454E+02 -.146E+02 0.388E+02 -.648E+01 0.814E+00 -.416E+01 0.815E-02 0.501E-03 0.300E-01 0.393E+02 0.136E+02 0.348E+02 -.454E+02 -.146E+02 -.388E+02 0.648E+01 0.814E+00 0.416E+01 -.815E-02 0.501E-03 -.300E-01 0.393E+02 -.136E+02 0.348E+02 -.454E+02 0.146E+02 -.388E+02 0.648E+01 -.814E+00 0.416E+01 -.815E-02 -.501E-03 -.300E-01 -.393E+02 -.136E+02 -.348E+02 0.454E+02 0.146E+02 0.388E+02 -.648E+01 -.814E+00 -.416E+01 0.815E-02 -.501E-03 0.300E-01 0.182E+02 -.304E+02 -.421E+02 -.197E+02 0.346E+02 0.468E+02 0.145E+01 -.489E+01 -.544E+01 -.129E-02 0.350E-02 0.215E-01 -.182E+02 -.304E+02 0.421E+02 0.197E+02 0.346E+02 -.468E+02 -.145E+01 -.489E+01 0.544E+01 0.129E-02 0.350E-02 -.215E-01 -.182E+02 0.304E+02 0.421E+02 0.197E+02 -.346E+02 -.468E+02 -.145E+01 0.489E+01 0.544E+01 0.129E-02 -.350E-02 -.215E-01 0.182E+02 0.304E+02 -.421E+02 -.197E+02 -.346E+02 0.468E+02 0.145E+01 0.489E+01 -.544E+01 -.129E-02 -.350E-02 0.215E-01 0.571E+02 0.161E+02 0.300E+02 -.644E+02 -.176E+02 -.358E+02 0.653E+01 0.150E+01 0.547E+01 0.347E-03 0.879E-03 -.377E-02 -.571E+02 0.161E+02 -.300E+02 0.644E+02 -.176E+02 0.358E+02 -.653E+01 0.150E+01 -.547E+01 -.347E-03 0.879E-03 0.377E-02 -.571E+02 -.161E+02 -.300E+02 0.644E+02 0.176E+02 0.358E+02 -.653E+01 -.150E+01 -.547E+01 -.347E-03 -.879E-03 0.377E-02 0.571E+02 -.161E+02 0.300E+02 -.644E+02 0.176E+02 -.358E+02 0.653E+01 -.150E+01 0.547E+01 0.347E-03 -.879E-03 -.377E-02 0.388E+02 0.282E+02 -.371E+02 -.441E+02 -.314E+02 0.426E+02 0.524E+01 0.327E+01 -.518E+01 0.679E-02 0.347E-02 -.232E-01 -.388E+02 0.282E+02 0.371E+02 0.441E+02 -.314E+02 -.426E+02 -.524E+01 0.327E+01 0.518E+01 -.679E-02 0.347E-02 0.232E-01 -.388E+02 -.282E+02 0.371E+02 0.441E+02 0.314E+02 -.426E+02 -.524E+01 -.327E+01 0.518E+01 -.679E-02 -.347E-02 0.232E-01 0.388E+02 -.282E+02 -.371E+02 -.441E+02 0.314E+02 0.426E+02 0.524E+01 -.327E+01 -.518E+01 0.679E-02 -.347E-02 -.232E-01 -.227E+02 -.497E+02 -.193E+02 0.265E+02 0.567E+02 0.233E+02 -.361E+01 -.646E+01 -.342E+01 -.141E-02 -.908E-02 -.200E-01 0.227E+02 -.497E+02 0.193E+02 -.265E+02 0.567E+02 -.233E+02 0.361E+01 -.646E+01 0.342E+01 0.141E-02 -.908E-02 0.200E-01 0.227E+02 0.497E+02 0.193E+02 -.265E+02 -.567E+02 -.233E+02 0.361E+01 0.646E+01 0.342E+01 0.141E-02 0.908E-02 0.200E-01 -.227E+02 0.497E+02 -.193E+02 0.265E+02 -.567E+02 0.233E+02 -.361E+01 0.646E+01 -.342E+01 -.141E-02 0.908E-02 -.200E-01 -.134E+02 0.493E+02 -.213E+02 0.159E+02 -.553E+02 0.246E+02 -.274E+01 0.620E+01 -.335E+01 0.198E-02 -.534E-02 -.129E-01 0.134E+02 0.493E+02 0.213E+02 -.159E+02 -.553E+02 -.246E+02 0.274E+01 0.620E+01 0.335E+01 -.198E-02 -.534E-02 0.129E-01 0.134E+02 -.493E+02 0.213E+02 -.159E+02 0.553E+02 -.246E+02 0.274E+01 -.620E+01 0.335E+01 -.198E-02 0.534E-02 0.129E-01 -.134E+02 -.493E+02 -.213E+02 0.159E+02 0.553E+02 0.246E+02 -.274E+01 -.620E+01 -.335E+01 0.198E-02 0.534E-02 -.129E-01 0.574E+02 0.983E+01 0.187E+02 -.619E+02 -.107E+02 -.204E+02 0.626E+01 0.106E+01 0.241E+01 -.110E-01 -.193E-02 -.945E-02 -.574E+02 0.983E+01 -.187E+02 0.619E+02 -.107E+02 0.204E+02 -.626E+01 0.106E+01 -.241E+01 0.110E-01 -.193E-02 0.945E-02 -.574E+02 -.983E+01 -.187E+02 0.619E+02 0.107E+02 0.204E+02 -.626E+01 -.106E+01 -.241E+01 0.110E-01 0.193E-02 0.945E-02 0.574E+02 -.983E+01 0.187E+02 -.619E+02 0.107E+02 -.204E+02 0.626E+01 -.106E+01 0.241E+01 -.110E-01 0.193E-02 -.945E-02 0.122E+02 0.447E+02 0.352E+02 -.136E+02 -.518E+02 -.395E+02 0.135E+01 0.705E+01 0.389E+01 -.283E-03 0.314E-02 0.273E-01 -.122E+02 0.447E+02 -.352E+02 0.136E+02 -.518E+02 0.395E+02 -.135E+01 0.705E+01 -.389E+01 0.283E-03 0.314E-02 -.273E-01 -.122E+02 -.447E+02 -.352E+02 0.136E+02 0.518E+02 0.395E+02 -.135E+01 -.705E+01 -.389E+01 0.283E-03 -.314E-02 -.273E-01 0.122E+02 -.447E+02 0.352E+02 -.136E+02 0.518E+02 -.395E+02 0.135E+01 -.705E+01 0.389E+01 -.283E-03 -.314E-02 0.273E-01 0.105E+02 -.424E+02 0.378E+02 -.114E+02 0.486E+02 -.424E+02 0.909E+00 -.648E+01 0.445E+01 0.202E-02 0.199E-03 0.287E-01 -.105E+02 -.424E+02 -.378E+02 0.114E+02 0.486E+02 0.424E+02 -.909E+00 -.648E+01 -.445E+01 -.202E-02 0.199E-03 -.287E-01 -.105E+02 0.424E+02 -.378E+02 0.114E+02 -.486E+02 0.424E+02 -.909E+00 0.648E+01 -.445E+01 -.202E-02 -.199E-03 -.287E-01 0.105E+02 0.424E+02 0.378E+02 -.114E+02 -.486E+02 -.424E+02 0.909E+00 0.648E+01 0.445E+01 0.202E-02 -.199E-03 0.287E-01 ----------------------------------------------------------------------------------------------- -.250E-11 0.202E-10 0.747E-10 0.110E-12 -.163E-12 0.583E-12 -.311E-14 -.266E-14 -.888E-14 0.230E-11 -.202E-11 -.243E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.84335 0.00000 12.11934 0.000000 0.000000 0.000000 4.14745 3.22125 6.07586 -0.000000 -0.106147 0.000000 7.37323 0.41866 18.21138 0.000000 0.106147 0.000000 8.35255 3.24627 3.02578 0.821142 0.653871 -0.932033 10.08061 3.24627 9.15831 -0.821142 0.653871 0.932033 3.16813 0.39364 21.26147 -0.821142 -0.653871 0.932033 1.44007 0.39364 15.12893 0.821142 -0.653871 -0.932033 2.28871 0.67838 3.31315 -0.225529 0.194280 0.170570 6.00620 0.67838 8.83857 0.225529 0.194280 -0.170570 9.23197 2.96154 20.97410 0.225529 -0.194280 -0.170570 5.51448 2.96154 15.44867 -0.225529 -0.194280 0.170570 9.40578 3.20665 4.06621 0.061312 -0.071442 0.359432 9.02737 3.20665 8.11787 -0.061312 -0.071442 -0.359432 2.11489 0.43326 20.22103 -0.061312 0.071442 -0.359432 2.49331 0.43326 16.16937 0.061312 0.071442 0.359432 8.99330 3.56132 1.68083 -0.217783 -0.068344 0.442455 9.43985 3.56132 10.50325 0.217783 -0.068344 -0.442455 2.52738 0.07860 22.60641 0.217783 0.068344 -0.442455 2.08082 0.07860 13.78399 -0.217783 0.068344 0.442455 7.66700 1.93943 2.90881 -0.314147 -0.647734 -0.009430 10.76615 1.93943 9.27527 0.314147 -0.647734 0.009430 3.85368 1.70049 21.37843 0.314147 0.647734 0.009430 0.75452 1.70049 15.01197 -0.314147 0.647734 -0.009430 10.88051 1.56665 1.14950 0.011807 0.121395 0.282945 7.55264 1.56665 11.03459 -0.011807 0.121395 -0.282945 0.64016 2.07326 23.13774 -0.011807 -0.121395 -0.282945 3.96804 2.07326 13.25265 0.011807 -0.121395 0.282945 5.18036 2.40740 1.66988 -0.015097 -0.536621 0.111323 3.11454 2.40740 10.48183 0.015097 -0.536621 -0.111323 6.34032 1.23252 22.61736 0.015097 0.536621 -0.111323 8.40614 1.23252 13.80541 -0.015097 0.536621 0.111323 8.17361 0.33935 0.54070 0.479400 0.820589 1.219215 0.12129 0.33935 11.61101 -0.479400 0.820589 -1.219215 -1.72206 -0.33935 23.73035 -0.479400 -0.820589 -1.219215 6.33026 -0.33935 12.66004 0.479400 -0.820589 1.219215 7.93259 1.07789 6.79983 -0.284933 -0.482181 -0.596226 10.50057 1.07789 5.38426 0.284933 -0.482181 0.596226 3.58809 2.56202 17.48741 0.284933 0.482181 0.596226 1.02011 2.56202 18.90298 -0.284933 0.482181 -0.596226 2.88757 1.80221 6.85034 -1.694692 -0.578678 -0.525978 5.40733 1.80221 5.30137 1.694692 -0.578678 0.525978 8.63311 1.83771 17.43690 1.694692 0.578678 0.525978 6.11335 1.83771 18.98587 -1.694692 0.578678 -0.525978 13.10759 3.21059 4.42479 0.004334 0.326384 0.202043 5.32557 3.21059 7.75930 -0.004334 0.326384 -0.202043 -1.58691 0.42932 19.86245 -0.004334 -0.326384 -0.202043 6.19511 0.42932 16.52794 0.004334 -0.326384 0.202043 1.29288 1.32565 1.91077 -0.292320 0.241577 -0.234767 7.00202 1.32565 10.24094 0.292320 0.241577 0.234767 0.08955 2.31427 22.34409 0.292320 -0.241577 0.234767 4.51865 2.31427 14.04630 -0.292320 -0.241577 -0.234767 10.29400 2.34387 1.35860 0.162708 -0.229099 0.114606 8.13915 2.34387 10.82549 -0.162708 -0.229099 -0.114606 1.22667 1.29604 22.92864 -0.162708 0.229099 -0.114606 3.38153 1.29604 13.46175 0.162708 0.229099 0.114606 4.69968 1.52445 1.62146 0.348566 0.461740 0.141475 3.59523 1.52445 10.53025 -0.348566 0.461740 -0.141475 6.82100 2.11546 22.66578 -0.348566 -0.461740 -0.141475 7.92545 2.11546 13.75699 0.348566 -0.461740 0.141475 6.01137 2.28218 2.19733 -0.369926 -0.183286 -0.176178 2.28354 2.28218 9.95438 0.369926 -0.183286 0.176178 5.50931 1.35774 22.08991 0.369926 0.183286 0.176178 9.23714 1.35774 14.33286 -0.369926 0.183286 -0.176178 7.95182 1.00574 1.25872 -0.028590 -0.664840 -0.712205 0.34308 1.00574 10.89300 0.028590 -0.664840 0.712205 3.56886 2.63417 23.02852 0.028590 0.664840 0.712205 11.17759 2.63417 13.39425 -0.028590 0.664840 -0.712205 7.43279 0.19434 -0.06054 -0.729788 0.032377 -0.402119 0.86212 0.19434 12.21225 0.729788 0.032377 0.402119 7.77459 3.44558 0.10910 0.729788 -0.032377 0.402119 10.65856 3.44558 12.07499 -0.729788 -0.032377 -0.402119 7.29885 0.69129 7.44662 -0.092858 0.147278 0.342526 0.99605 0.69129 4.70509 0.092858 0.147278 -0.342526 4.22183 2.94863 16.84062 0.092858 -0.147278 -0.342526 10.52463 2.94863 19.58215 -0.092858 -0.147278 0.342526 8.35742 1.84727 7.23020 0.188384 0.552468 0.517744 10.07573 1.84727 4.95388 -0.188384 0.552468 -0.517744 3.16326 1.79264 17.05704 -0.188384 -0.552468 -0.517744 1.44495 1.79264 19.33336 0.188384 -0.552468 0.517744 3.23193 0.97241 7.28590 -0.201174 0.250225 -0.065198 5.06297 0.97241 4.86581 0.201174 0.250225 0.065198 8.28875 2.66751 17.00134 0.201174 -0.250225 0.065198 6.45770 2.66751 19.42143 -0.201174 -0.250225 -0.065198 1.94068 1.61730 6.48648 1.733419 0.179401 0.633459 6.35422 1.61730 5.66523 -1.733419 0.179401 -0.633459 -0.55825 2.02262 17.76838 -1.733419 -0.179401 -0.633459 5.16645 2.02262 18.62201 1.733419 -0.179401 0.633459 2.80610 2.37728 3.90471 -0.052115 -0.092141 -0.323699 5.48881 2.37728 8.24700 0.052115 -0.092141 0.323699 -1.42367 1.26263 20.35016 0.052115 0.092141 0.323699 6.03187 1.26263 16.04024 -0.052115 0.092141 -0.323699 7.92296 0.36513 3.83278 0.005711 -0.218967 -0.093846 0.37195 0.36513 8.31893 -0.005711 -0.218967 0.093846 3.59772 3.27478 20.45446 -0.005711 0.218967 0.093846 11.14873 3.27478 15.96831 0.005711 0.218967 -0.093846 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.6436507554 eV energy without entropy= -510.6436507553 energy(sigma->0) = -510.64365076 d Force =-0.6122392E-01[-0.137E+01, 0.125E+01] d Energy =-0.1315696E+00 0.703E-01 d Force = 0.7652295E+00[-0.637E+01, 0.790E+01] d Ewald =-0.3868661E+01 0.463E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.131570 1 .order 0.069412 -1.251977 1.390802 (g-gl).g = 0.170E+01 g.g = 0.181E+01 gl.gl = 0.491E+01 g(Force) = 0.179E+01 g(Stress)= 0.160E-01 ortho = 0.205E-01 gamma = 0.34542 trial = 0.69081 opt step = 0.30325 (harmonic = 0.32726) maximal distance =0.02203642 next E = -511.044759 (d E = -0.26954) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3264486E+00 (-0.3605137E+01) number of electron 319.9999979 magnetization augmentation part 24.4943591 magnetization free energy = -0.505451127624E+03 energy without entropy= -0.505451127624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.8361069E-01 (-0.1073912E+00) number of electron 319.9999979 magnetization augmentation part 24.5143827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1102 1.1102 free energy = -0.505534738315E+03 energy without entropy= -0.505534738315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1615664E-01 (-0.4039334E-02) number of electron 319.9999979 magnetization augmentation part 24.4862907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 1.0539 1.9557 free energy = -0.505518581672E+03 energy without entropy= -0.505518581672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3539666E-02 (-0.1295070E-02) number of electron 319.9999979 magnetization augmentation part 24.4816269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 2.5016 1.0292 1.0292 free energy = -0.505515042006E+03 energy without entropy= -0.505515042006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.3503072E-04 (-0.2949788E-03) number of electron 319.9999979 magnetization augmentation part 24.4816269 magnetization free energy = -0.505515077037E+03 energy without entropy= -0.505515077037E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1558 2 -39.1558 3 -39.5297 4 -39.5297 5 -95.7418 6 -95.7418 7 -95.7418 8 -95.7418 9 -75.3938 10 -75.3938 11 -75.3938 12 -75.3938 13 -75.3469 14 -75.3469 15 -75.3469 16 -75.3469 17 -75.3030 18 -75.3030 19 -75.3030 20 -75.3030 21 -75.3686 22 -75.3686 23 -75.3686 24 -75.3686 25 -75.6043 26 -75.6043 27 -75.6043 28 -75.6043 29 -75.4257 30 -75.4257 31 -75.4257 32 -75.4257 33 -75.7266 34 -75.7266 35 -75.7266 36 -75.7266 37 -76.1391 38 -76.1391 39 -76.1391 40 -76.1391 41 -75.8525 42 -75.8525 43 -75.8525 44 -75.8525 45 -75.7987 46 -75.7987 47 -75.7987 48 -75.7987 49 -39.1728 50 -39.1728 51 -39.1728 52 -39.1728 53 -39.1201 54 -39.1201 55 -39.1201 56 -39.1201 57 -38.8819 58 -38.8820 59 -38.8819 60 -38.8820 61 -39.0591 62 -39.0593 63 -39.0591 64 -39.0593 65 -39.3241 66 -39.3240 67 -39.3241 68 -39.3240 69 -39.3849 70 -39.3849 71 -39.3849 72 -39.3849 73 -39.6077 74 -39.6077 75 -39.6077 76 -39.6077 77 -39.4015 78 -39.4015 79 -39.4015 80 -39.4015 81 -39.2446 82 -39.2447 83 -39.2446 84 -39.2447 85 -39.4462 86 -39.4462 87 -39.4462 88 -39.4462 89 -39.3551 90 -39.3551 91 -39.3551 92 -39.3551 93 -39.3079 94 -39.3079 95 -39.3079 96 -39.3079 E-fermi : -1.3238 XC(G=0): -8.1443 alpha+bet : -6.5117 Fermi energy: -1.3237700392 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9688 2.00000 2 -23.9677 2.00000 3 -23.9669 2.00000 4 -23.9658 2.00000 5 -20.9859 2.00000 6 -20.9849 2.00000 7 -20.7700 2.00000 8 -20.7674 2.00000 9 -20.5886 2.00000 10 -20.5883 2.00000 11 -20.5013 2.00000 12 -20.4998 2.00000 13 -20.4526 2.00000 14 -20.4449 2.00000 15 -20.4283 2.00000 16 -20.4205 2.00000 17 -20.3862 2.00000 18 -20.3684 2.00000 19 -20.3591 2.00000 20 -20.3549 2.00000 21 -20.2821 2.00000 22 -20.2805 2.00000 23 -20.2380 2.00000 24 -20.2377 2.00000 25 -20.1397 2.00000 26 -20.1391 2.00000 27 -20.0736 2.00000 28 -20.0736 2.00000 29 -19.8232 2.00000 30 -19.8223 2.00000 31 -19.8165 2.00000 32 -19.8157 2.00000 33 -19.7905 2.00000 34 -19.7888 2.00000 35 -19.7783 2.00000 36 -19.7772 2.00000 37 -19.6949 2.00000 38 -19.6888 2.00000 39 -19.6784 2.00000 40 -19.6732 2.00000 41 -9.9806 2.00000 42 -9.9460 2.00000 43 -9.9333 2.00000 44 -9.8965 2.00000 45 -9.0391 2.00000 46 -9.0307 2.00000 47 -8.8949 2.00000 48 -8.8926 2.00000 49 -8.8303 2.00000 50 -8.8158 2.00000 51 -8.7653 2.00000 52 -8.7557 2.00000 53 -8.6639 2.00000 54 -8.6471 2.00000 55 -8.6447 2.00000 56 -8.6381 2.00000 57 -8.5718 2.00000 58 -8.5626 2.00000 59 -8.4482 2.00000 60 -8.4402 2.00000 61 -8.4048 2.00000 62 -8.3877 2.00000 63 -8.3280 2.00000 64 -8.3194 2.00000 65 -8.1599 2.00000 66 -8.1505 2.00000 67 -8.0666 2.00000 68 -8.0607 2.00000 69 -7.2402 2.00000 70 -7.2154 2.00000 71 -7.2099 2.00000 72 -7.1928 2.00000 73 -7.0849 2.00000 74 -7.0253 2.00000 75 -6.9682 2.00000 76 -6.8940 2.00000 77 -6.7952 2.00000 78 -6.7851 2.00000 79 -6.6622 2.00000 80 -6.6580 2.00000 81 -6.3949 2.00000 82 -6.3722 2.00000 83 -6.2629 2.00000 84 -6.2605 2.00000 85 -5.7221 2.00000 86 -5.7019 2.00000 87 -5.5958 2.00000 88 -5.5812 2.00000 89 -5.3579 2.00000 90 -5.3503 2.00000 91 -5.2069 2.00000 92 -5.1961 2.00000 93 -5.1086 2.00000 94 -5.0893 2.00000 95 -4.8981 2.00000 96 -4.8975 2.00000 97 -4.8637 2.00000 98 -4.8428 2.00000 99 -4.8406 2.00000 100 -4.7995 2.00000 101 -4.7360 2.00000 102 -4.7288 2.00000 103 -4.6066 2.00000 104 -4.5893 2.00000 105 -3.9117 2.00000 106 -3.9005 2.00000 107 -3.8746 2.00000 108 -3.8562 2.00000 109 -3.8348 2.00000 110 -3.8327 2.00000 111 -3.8046 2.00000 112 -3.7674 2.00000 113 -3.7014 2.00000 114 -3.6865 2.00000 115 -3.6235 2.00000 116 -3.5908 2.00000 117 -3.5379 2.00000 118 -3.5351 2.00000 119 -3.4960 2.00000 120 -3.4824 2.00000 121 -3.4730 2.00000 122 -3.4705 2.00000 123 -3.4304 2.00000 124 -3.4263 2.00000 125 -3.4165 2.00000 126 -3.4157 2.00000 127 -3.3829 2.00000 128 -3.3700 2.00000 129 -3.1002 2.00000 130 -3.0987 2.00000 131 -2.8105 2.00000 132 -2.8071 2.00000 133 -2.6806 2.00000 134 -2.6784 2.00000 135 -2.6714 2.00000 136 -2.6627 2.00000 137 -2.5635 2.00000 138 -2.5509 2.00000 139 -2.5304 2.00000 140 -2.5281 2.00000 141 -2.4934 2.00000 142 -2.4593 2.00000 143 -2.3691 2.00000 144 -2.3577 2.00000 145 -2.1904 2.00000 146 -2.1726 2.00000 147 -2.0280 2.00000 148 -2.0134 2.00000 149 -1.8123 2.00000 150 -1.8072 2.00000 151 -1.7962 2.00000 152 -1.7912 2.00000 153 -1.7441 2.00000 154 -1.7407 2.00000 155 -1.7393 2.00000 156 -1.7371 2.00000 157 -1.7156 2.00000 158 -1.6779 2.00000 159 -1.6488 2.00000 160 -1.6175 2.00000 161 3.4749 0.00000 162 3.8614 0.00000 163 3.9785 0.00000 164 4.8166 0.00000 165 5.1874 0.00000 166 5.9645 0.00000 167 6.3762 0.00000 168 6.6076 0.00000 169 6.6523 0.00000 170 6.7855 0.00000 171 6.7872 0.00000 172 6.8894 0.00000 173 6.9175 0.00000 174 6.9668 0.00000 175 7.0480 0.00000 176 7.0677 0.00000 177 7.1314 0.00000 178 7.1497 0.00000 179 7.2589 0.00000 180 7.3462 0.00000 181 7.3876 0.00000 182 7.4716 0.00000 183 7.6201 0.00000 184 7.6662 0.00000 185 7.7349 0.00000 186 7.7937 0.00000 187 7.8318 0.00000 188 7.9698 0.00000 189 8.0768 0.00000 190 8.1164 0.00000 191 8.2630 0.00000 192 8.2810 0.00000 193 8.3321 0.00000 194 8.3631 0.00000 195 8.4452 0.00000 196 8.4786 0.00000 197 8.6024 0.00000 198 8.6556 0.00000 199 8.7519 0.00000 200 8.8113 0.00000 201 8.8173 0.00000 202 8.9362 0.00000 203 8.9563 0.00000 204 8.9605 0.00000 205 9.0331 0.00000 206 9.1138 0.00000 207 9.2234 0.00000 208 9.2273 0.00000 209 9.3053 0.00000 210 9.3619 0.00000 211 9.4370 0.00000 212 9.4562 0.00000 213 9.5748 0.00000 214 9.7263 0.00000 215 9.7984 0.00000 216 9.8228 0.00000 217 9.8490 0.00000 218 9.9020 0.00000 219 9.9406 0.00000 220 9.9775 0.00000 221 10.0705 0.00000 222 10.1168 0.00000 223 10.1488 0.00000 224 10.2186 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.9641 2.00000 2 -23.9633 2.00000 3 -23.9627 2.00000 4 -23.9615 2.00000 5 -20.9577 2.00000 6 -20.9575 2.00000 7 -20.7991 2.00000 8 -20.7978 2.00000 9 -20.5790 2.00000 10 -20.5696 2.00000 11 -20.5428 2.00000 12 -20.5393 2.00000 13 -20.4797 2.00000 14 -20.4602 2.00000 15 -20.4246 2.00000 16 -20.4169 2.00000 17 -20.4138 2.00000 18 -20.3840 2.00000 19 -20.3834 2.00000 20 -20.3608 2.00000 21 -20.3191 2.00000 22 -20.2665 2.00000 23 -20.2457 2.00000 24 -20.2401 2.00000 25 -20.1779 2.00000 26 -20.1442 2.00000 27 -20.1414 2.00000 28 -20.1074 2.00000 29 -19.8286 2.00000 30 -19.8241 2.00000 31 -19.8045 2.00000 32 -19.7996 2.00000 33 -19.7648 2.00000 34 -19.7558 2.00000 35 -19.7464 2.00000 36 -19.7403 2.00000 37 -19.6535 2.00000 38 -19.6459 2.00000 39 -19.6211 2.00000 40 -19.6133 2.00000 41 -10.1786 2.00000 42 -10.1345 2.00000 43 -10.0963 2.00000 44 -10.0428 2.00000 45 -8.9762 2.00000 46 -8.9622 2.00000 47 -8.8373 2.00000 48 -8.8241 2.00000 49 -8.8056 2.00000 50 -8.7329 2.00000 51 -8.7069 2.00000 52 -8.6756 2.00000 53 -8.6506 2.00000 54 -8.5969 2.00000 55 -8.5835 2.00000 56 -8.5630 2.00000 57 -8.5014 2.00000 58 -8.4718 2.00000 59 -8.4386 2.00000 60 -8.4274 2.00000 61 -8.4141 2.00000 62 -8.3852 2.00000 63 -8.3178 2.00000 64 -8.2447 2.00000 65 -8.1554 2.00000 66 -8.1179 2.00000 67 -8.0840 2.00000 68 -8.0523 2.00000 69 -7.1694 2.00000 70 -7.1653 2.00000 71 -7.0876 2.00000 72 -7.0700 2.00000 73 -6.9765 2.00000 74 -6.9461 2.00000 75 -6.9343 2.00000 76 -6.8954 2.00000 77 -6.7971 2.00000 78 -6.7760 2.00000 79 -6.7454 2.00000 80 -6.7248 2.00000 81 -6.5457 2.00000 82 -6.5413 2.00000 83 -6.2988 2.00000 84 -6.2844 2.00000 85 -5.6889 2.00000 86 -5.6819 2.00000 87 -5.5029 2.00000 88 -5.3991 2.00000 89 -5.3808 2.00000 90 -5.3740 2.00000 91 -5.2656 2.00000 92 -5.2533 2.00000 93 -5.1638 2.00000 94 -5.0859 2.00000 95 -4.9991 2.00000 96 -4.9592 2.00000 97 -4.9014 2.00000 98 -4.8848 2.00000 99 -4.8153 2.00000 100 -4.8074 2.00000 101 -4.7311 2.00000 102 -4.7076 2.00000 103 -4.6724 2.00000 104 -4.6207 2.00000 105 -4.0166 2.00000 106 -4.0037 2.00000 107 -3.9503 2.00000 108 -3.9169 2.00000 109 -3.9021 2.00000 110 -3.8543 2.00000 111 -3.8331 2.00000 112 -3.7957 2.00000 113 -3.7355 2.00000 114 -3.6724 2.00000 115 -3.6417 2.00000 116 -3.6286 2.00000 117 -3.6057 2.00000 118 -3.5925 2.00000 119 -3.5466 2.00000 120 -3.5222 2.00000 121 -3.4789 2.00000 122 -3.4732 2.00000 123 -3.4455 2.00000 124 -3.4264 2.00000 125 -3.4087 2.00000 126 -3.4022 2.00000 127 -3.2216 2.00000 128 -3.2145 2.00000 129 -3.0303 2.00000 130 -3.0254 2.00000 131 -2.8674 2.00000 132 -2.8521 2.00000 133 -2.7527 2.00000 134 -2.6890 2.00000 135 -2.6582 2.00000 136 -2.6437 2.00000 137 -2.6091 2.00000 138 -2.5919 2.00000 139 -2.5386 2.00000 140 -2.5130 2.00000 141 -2.4629 2.00000 142 -2.4586 2.00000 143 -2.4249 2.00000 144 -2.3954 2.00000 145 -2.2229 2.00000 146 -2.1951 2.00000 147 -2.0743 2.00000 148 -1.9577 2.00000 149 -1.8514 2.00000 150 -1.8434 2.00000 151 -1.8155 2.00000 152 -1.8049 2.00000 153 -1.7544 2.00000 154 -1.7413 2.00000 155 -1.7384 2.00000 156 -1.7272 2.00000 157 -1.6780 2.00000 158 -1.6643 2.00000 159 -1.6345 2.00000 160 -1.6242 2.00000 161 4.2535 0.00000 162 4.5015 0.00000 163 4.7076 0.00000 164 5.2994 0.00000 165 5.6462 0.00000 166 5.8734 0.00000 167 5.9877 0.00000 168 6.1138 0.00000 169 6.4150 0.00000 170 6.4568 0.00000 171 6.6161 0.00000 172 6.6454 0.00000 173 6.8826 0.00000 174 6.9323 0.00000 175 7.0346 0.00000 176 7.1414 0.00000 177 7.1916 0.00000 178 7.2100 0.00000 179 7.2916 0.00000 180 7.3220 0.00000 181 7.3617 0.00000 182 7.3777 0.00000 183 7.4971 0.00000 184 7.5709 0.00000 185 7.6255 0.00000 186 7.6713 0.00000 187 7.7157 0.00000 188 7.7358 0.00000 189 7.8110 0.00000 190 7.9375 0.00000 191 7.9970 0.00000 192 8.0242 0.00000 193 8.0863 0.00000 194 8.1690 0.00000 195 8.3321 0.00000 196 8.4124 0.00000 197 8.4392 0.00000 198 8.4947 0.00000 199 8.6147 0.00000 200 8.6640 0.00000 201 8.8441 0.00000 202 8.9003 0.00000 203 8.9349 0.00000 204 8.9592 0.00000 205 9.0790 0.00000 206 9.1365 0.00000 207 9.2173 0.00000 208 9.2685 0.00000 209 9.3500 0.00000 210 9.4623 0.00000 211 9.5382 0.00000 212 9.6649 0.00000 213 9.7070 0.00000 214 9.7853 0.00000 215 9.7993 0.00000 216 9.8308 0.00000 217 9.9578 0.00000 218 9.9961 0.00000 219 10.1096 0.00000 220 10.1250 0.00000 221 10.2088 0.00000 222 10.2499 0.00000 223 10.2944 0.00000 224 10.3314 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -23.9624 2.00000 2 -23.9617 2.00000 3 -23.9612 2.00000 4 -23.9605 2.00000 5 -20.9450 2.00000 6 -20.9447 2.00000 7 -20.8096 2.00000 8 -20.8093 2.00000 9 -20.5954 2.00000 10 -20.5791 2.00000 11 -20.5517 2.00000 12 -20.5201 2.00000 13 -20.4944 2.00000 14 -20.4740 2.00000 15 -20.4207 2.00000 16 -20.4067 2.00000 17 -20.4050 2.00000 18 -20.3966 2.00000 19 -20.3805 2.00000 20 -20.3639 2.00000 21 -20.3245 2.00000 22 -20.3158 2.00000 23 -20.2500 2.00000 24 -20.2481 2.00000 25 -20.1541 2.00000 26 -20.1527 2.00000 27 -20.1350 2.00000 28 -20.1345 2.00000 29 -19.8170 2.00000 30 -19.8147 2.00000 31 -19.8146 2.00000 32 -19.8115 2.00000 33 -19.7502 2.00000 34 -19.7490 2.00000 35 -19.7332 2.00000 36 -19.7311 2.00000 37 -19.6197 2.00000 38 -19.6195 2.00000 39 -19.6161 2.00000 40 -19.6158 2.00000 41 -10.1907 2.00000 42 -10.1844 2.00000 43 -10.1393 2.00000 44 -10.1320 2.00000 45 -8.9532 2.00000 46 -8.9262 2.00000 47 -8.8559 2.00000 48 -8.7905 2.00000 49 -8.7679 2.00000 50 -8.7612 2.00000 51 -8.6942 2.00000 52 -8.6689 2.00000 53 -8.6532 2.00000 54 -8.5977 2.00000 55 -8.5877 2.00000 56 -8.5664 2.00000 57 -8.5183 2.00000 58 -8.4704 2.00000 59 -8.4514 2.00000 60 -8.4275 2.00000 61 -8.3544 2.00000 62 -8.3418 2.00000 63 -8.3325 2.00000 64 -8.3212 2.00000 65 -8.0543 2.00000 66 -8.0490 2.00000 67 -7.9793 2.00000 68 -7.9721 2.00000 69 -7.2106 2.00000 70 -7.2019 2.00000 71 -7.1489 2.00000 72 -7.1265 2.00000 73 -6.9132 2.00000 74 -6.8891 2.00000 75 -6.8782 2.00000 76 -6.8635 2.00000 77 -6.8606 2.00000 78 -6.7974 2.00000 79 -6.7065 2.00000 80 -6.6729 2.00000 81 -6.5810 2.00000 82 -6.5739 2.00000 83 -6.3050 2.00000 84 -6.3038 2.00000 85 -5.6780 2.00000 86 -5.6738 2.00000 87 -5.4913 2.00000 88 -5.4753 2.00000 89 -5.3467 2.00000 90 -5.3059 2.00000 91 -5.2986 2.00000 92 -5.2897 2.00000 93 -5.1344 2.00000 94 -5.1254 2.00000 95 -5.0215 2.00000 96 -4.9878 2.00000 97 -4.9196 2.00000 98 -4.8640 2.00000 99 -4.8581 2.00000 100 -4.8230 2.00000 101 -4.7359 2.00000 102 -4.7261 2.00000 103 -4.6032 2.00000 104 -4.5984 2.00000 105 -4.0746 2.00000 106 -4.0355 2.00000 107 -3.9896 2.00000 108 -3.9209 2.00000 109 -3.9075 2.00000 110 -3.8806 2.00000 111 -3.8391 2.00000 112 -3.8183 2.00000 113 -3.7705 2.00000 114 -3.7320 2.00000 115 -3.6601 2.00000 116 -3.6450 2.00000 117 -3.5844 2.00000 118 -3.5573 2.00000 119 -3.5308 2.00000 120 -3.5078 2.00000 121 -3.4903 2.00000 122 -3.4840 2.00000 123 -3.4558 2.00000 124 -3.4145 2.00000 125 -3.4044 2.00000 126 -3.3544 2.00000 127 -3.2292 2.00000 128 -3.2126 2.00000 129 -3.0046 2.00000 130 -3.0036 2.00000 131 -2.8901 2.00000 132 -2.8819 2.00000 133 -2.7494 2.00000 134 -2.7390 2.00000 135 -2.6453 2.00000 136 -2.6294 2.00000 137 -2.6076 2.00000 138 -2.5778 2.00000 139 -2.5153 2.00000 140 -2.4894 2.00000 141 -2.4705 2.00000 142 -2.4372 2.00000 143 -2.4368 2.00000 144 -2.4211 2.00000 145 -2.2576 2.00000 146 -2.2443 2.00000 147 -2.0009 2.00000 148 -1.9991 2.00000 149 -1.8744 2.00000 150 -1.8574 2.00000 151 -1.8173 2.00000 152 -1.8132 2.00000 153 -1.7586 2.00000 154 -1.7422 2.00000 155 -1.7411 2.00000 156 -1.7217 2.00000 157 -1.6664 2.00000 158 -1.6430 2.00000 159 -1.6411 2.00000 160 -1.6233 2.00000 161 4.5716 0.00000 162 4.8488 0.00000 163 4.9626 0.00000 164 5.6468 0.00000 165 5.7922 0.00000 166 5.9664 0.00000 167 6.0678 0.00000 168 6.1859 0.00000 169 6.4002 0.00000 170 6.4831 0.00000 171 6.5158 0.00000 172 6.5468 0.00000 173 6.6097 0.00000 174 6.6694 0.00000 175 6.8289 0.00000 176 6.8514 0.00000 177 6.9477 0.00000 178 7.0799 0.00000 179 7.2510 0.00000 180 7.2558 0.00000 181 7.3488 0.00000 182 7.3535 0.00000 183 7.4117 0.00000 184 7.4580 0.00000 185 7.5401 0.00000 186 7.5623 0.00000 187 7.5809 0.00000 188 7.6331 0.00000 189 7.6792 0.00000 190 7.7272 0.00000 191 8.0107 0.00000 192 8.0121 0.00000 193 8.0957 0.00000 194 8.1626 0.00000 195 8.2143 0.00000 196 8.2727 0.00000 197 8.4211 0.00000 198 8.5204 0.00000 199 8.5246 0.00000 200 8.8168 0.00000 201 8.9254 0.00000 202 9.0209 0.00000 203 9.0615 0.00000 204 9.1358 0.00000 205 9.2087 0.00000 206 9.2755 0.00000 207 9.4291 0.00000 208 9.4829 0.00000 209 9.5582 0.00000 210 9.5642 0.00000 211 9.6316 0.00000 212 9.7362 0.00000 213 9.7585 0.00000 214 9.7670 0.00000 215 9.8787 0.00000 216 9.9053 0.00000 217 9.9913 0.00000 218 10.0723 0.00000 219 10.0820 0.00000 220 10.1873 0.00000 221 10.1928 0.00000 222 10.2070 0.00000 223 10.2717 0.00000 224 10.3179 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.9657 2.00000 2 -23.9650 2.00000 3 -23.9640 2.00000 4 -23.9631 2.00000 5 -20.9682 2.00000 6 -20.9680 2.00000 7 -20.7896 2.00000 8 -20.7885 2.00000 9 -20.5754 2.00000 10 -20.5724 2.00000 11 -20.5325 2.00000 12 -20.5286 2.00000 13 -20.4604 2.00000 14 -20.4552 2.00000 15 -20.4200 2.00000 16 -20.4146 2.00000 17 -20.3962 2.00000 18 -20.3769 2.00000 19 -20.3705 2.00000 20 -20.3575 2.00000 21 -20.3102 2.00000 22 -20.2774 2.00000 23 -20.2512 2.00000 24 -20.2498 2.00000 25 -20.1654 2.00000 26 -20.1487 2.00000 27 -20.1123 2.00000 28 -20.0941 2.00000 29 -19.8284 2.00000 30 -19.8245 2.00000 31 -19.8108 2.00000 32 -19.8031 2.00000 33 -19.7767 2.00000 34 -19.7684 2.00000 35 -19.7597 2.00000 36 -19.7573 2.00000 37 -19.6673 2.00000 38 -19.6559 2.00000 39 -19.6459 2.00000 40 -19.6321 2.00000 41 -10.1016 2.00000 42 -10.0524 2.00000 43 -10.0368 2.00000 44 -9.9810 2.00000 45 -9.0012 2.00000 46 -8.9784 2.00000 47 -8.8663 2.00000 48 -8.8565 2.00000 49 -8.8076 2.00000 50 -8.7557 2.00000 51 -8.7113 2.00000 52 -8.7091 2.00000 53 -8.6714 2.00000 54 -8.6635 2.00000 55 -8.5732 2.00000 56 -8.5518 2.00000 57 -8.5015 2.00000 58 -8.4682 2.00000 59 -8.4644 2.00000 60 -8.4517 2.00000 61 -8.3879 2.00000 62 -8.3640 2.00000 63 -8.3293 2.00000 64 -8.2724 2.00000 65 -8.1575 2.00000 66 -8.1503 2.00000 67 -8.0884 2.00000 68 -8.0819 2.00000 69 -7.2331 2.00000 70 -7.1970 2.00000 71 -7.1029 2.00000 72 -7.0745 2.00000 73 -7.0547 2.00000 74 -6.9965 2.00000 75 -6.9475 2.00000 76 -6.8578 2.00000 77 -6.8377 2.00000 78 -6.8050 2.00000 79 -6.7683 2.00000 80 -6.7232 2.00000 81 -6.4600 2.00000 82 -6.4559 2.00000 83 -6.2784 2.00000 84 -6.2673 2.00000 85 -5.6807 2.00000 86 -5.6625 2.00000 87 -5.5185 2.00000 88 -5.5062 2.00000 89 -5.4203 2.00000 90 -5.3461 2.00000 91 -5.2478 2.00000 92 -5.2252 2.00000 93 -5.1292 2.00000 94 -5.1062 2.00000 95 -4.9950 2.00000 96 -4.9772 2.00000 97 -4.9257 2.00000 98 -4.8448 2.00000 99 -4.8298 2.00000 100 -4.7621 2.00000 101 -4.7371 2.00000 102 -4.7096 2.00000 103 -4.6556 2.00000 104 -4.6486 2.00000 105 -3.9567 2.00000 106 -3.9183 2.00000 107 -3.9156 2.00000 108 -3.8717 2.00000 109 -3.8511 2.00000 110 -3.8347 2.00000 111 -3.8084 2.00000 112 -3.7933 2.00000 113 -3.7137 2.00000 114 -3.6826 2.00000 115 -3.6208 2.00000 116 -3.6163 2.00000 117 -3.5882 2.00000 118 -3.5540 2.00000 119 -3.5442 2.00000 120 -3.5228 2.00000 121 -3.4737 2.00000 122 -3.4622 2.00000 123 -3.4449 2.00000 124 -3.4333 2.00000 125 -3.4164 2.00000 126 -3.4068 2.00000 127 -3.2788 2.00000 128 -3.2704 2.00000 129 -3.0503 2.00000 130 -3.0392 2.00000 131 -2.8433 2.00000 132 -2.8324 2.00000 133 -2.7260 2.00000 134 -2.6970 2.00000 135 -2.6671 2.00000 136 -2.6388 2.00000 137 -2.6062 2.00000 138 -2.5878 2.00000 139 -2.5486 2.00000 140 -2.5191 2.00000 141 -2.4680 2.00000 142 -2.4575 2.00000 143 -2.3974 2.00000 144 -2.3867 2.00000 145 -2.2168 2.00000 146 -2.1908 2.00000 147 -2.0510 2.00000 148 -1.9772 2.00000 149 -1.8179 2.00000 150 -1.8079 2.00000 151 -1.8075 2.00000 152 -1.7956 2.00000 153 -1.7544 2.00000 154 -1.7450 2.00000 155 -1.7370 2.00000 156 -1.7261 2.00000 157 -1.7031 2.00000 158 -1.6831 2.00000 159 -1.6418 2.00000 160 -1.6246 2.00000 161 3.9001 0.00000 162 4.1752 0.00000 163 4.3982 0.00000 164 5.0318 0.00000 165 5.4484 0.00000 166 6.0174 0.00000 167 6.2563 0.00000 168 6.3984 0.00000 169 6.5389 0.00000 170 6.6113 0.00000 171 6.6681 0.00000 172 6.7644 0.00000 173 6.8739 0.00000 174 6.9494 0.00000 175 7.0506 0.00000 176 7.0767 0.00000 177 7.1158 0.00000 178 7.1632 0.00000 179 7.2518 0.00000 180 7.3041 0.00000 181 7.4668 0.00000 182 7.5010 0.00000 183 7.5386 0.00000 184 7.5993 0.00000 185 7.6388 0.00000 186 7.7172 0.00000 187 7.7807 0.00000 188 7.8221 0.00000 189 7.8574 0.00000 190 8.0003 0.00000 191 8.0143 0.00000 192 8.0984 0.00000 193 8.1837 0.00000 194 8.3078 0.00000 195 8.3540 0.00000 196 8.3919 0.00000 197 8.4414 0.00000 198 8.4994 0.00000 199 8.6171 0.00000 200 8.6643 0.00000 201 8.7978 0.00000 202 8.8179 0.00000 203 8.8993 0.00000 204 8.9733 0.00000 205 9.0383 0.00000 206 9.1400 0.00000 207 9.1819 0.00000 208 9.2579 0.00000 209 9.2956 0.00000 210 9.4523 0.00000 211 9.4634 0.00000 212 9.5888 0.00000 213 9.6817 0.00000 214 9.7565 0.00000 215 9.7871 0.00000 216 9.8291 0.00000 217 9.9804 0.00000 218 10.0054 0.00000 219 10.0345 0.00000 220 10.0502 0.00000 221 10.1263 0.00000 222 10.1761 0.00000 223 10.2331 0.00000 224 10.3303 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -23.9614 2.00000 2 -23.9611 2.00000 3 -23.9602 2.00000 4 -23.9596 2.00000 5 -20.9372 2.00000 6 -20.9371 2.00000 7 -20.8258 2.00000 8 -20.8254 2.00000 9 -20.5737 2.00000 10 -20.5715 2.00000 11 -20.5375 2.00000 12 -20.5232 2.00000 13 -20.4668 2.00000 14 -20.4615 2.00000 15 -20.4226 2.00000 16 -20.4188 2.00000 17 -20.4089 2.00000 18 -20.3808 2.00000 19 -20.3680 2.00000 20 -20.3676 2.00000 21 -20.3236 2.00000 22 -20.3066 2.00000 23 -20.2853 2.00000 24 -20.2788 2.00000 25 -20.1793 2.00000 26 -20.1693 2.00000 27 -20.1328 2.00000 28 -20.1217 2.00000 29 -19.8277 2.00000 30 -19.8235 2.00000 31 -19.8131 2.00000 32 -19.8023 2.00000 33 -19.7642 2.00000 34 -19.7544 2.00000 35 -19.7446 2.00000 36 -19.7398 2.00000 37 -19.6199 2.00000 38 -19.6111 2.00000 39 -19.6050 2.00000 40 -19.5911 2.00000 41 -10.2075 2.00000 42 -10.1545 2.00000 43 -10.1249 2.00000 44 -10.0658 2.00000 45 -8.9276 2.00000 46 -8.9068 2.00000 47 -8.8273 2.00000 48 -8.8209 2.00000 49 -8.7886 2.00000 50 -8.7588 2.00000 51 -8.7389 2.00000 52 -8.6785 2.00000 53 -8.6378 2.00000 54 -8.6255 2.00000 55 -8.6001 2.00000 56 -8.5189 2.00000 57 -8.4947 2.00000 58 -8.4573 2.00000 59 -8.4165 2.00000 60 -8.3924 2.00000 61 -8.3474 2.00000 62 -8.3118 2.00000 63 -8.2674 2.00000 64 -8.2085 2.00000 65 -8.0977 2.00000 66 -8.0738 2.00000 67 -8.0360 2.00000 68 -8.0127 2.00000 69 -7.2213 2.00000 70 -7.1774 2.00000 71 -7.1357 2.00000 72 -7.1220 2.00000 73 -7.0826 2.00000 74 -7.0372 2.00000 75 -6.9341 2.00000 76 -6.9094 2.00000 77 -6.8023 2.00000 78 -6.7815 2.00000 79 -6.7493 2.00000 80 -6.7149 2.00000 81 -6.4904 2.00000 82 -6.4888 2.00000 83 -6.2877 2.00000 84 -6.2721 2.00000 85 -5.6311 2.00000 86 -5.6234 2.00000 87 -5.5042 2.00000 88 -5.4534 2.00000 89 -5.4423 2.00000 90 -5.4063 2.00000 91 -5.3011 2.00000 92 -5.2877 2.00000 93 -5.1707 2.00000 94 -5.1478 2.00000 95 -5.1012 2.00000 96 -5.0348 2.00000 97 -5.0111 2.00000 98 -4.9561 2.00000 99 -4.8897 2.00000 100 -4.8334 2.00000 101 -4.7442 2.00000 102 -4.7046 2.00000 103 -4.6444 2.00000 104 -4.6037 2.00000 105 -3.9594 2.00000 106 -3.9489 2.00000 107 -3.9354 2.00000 108 -3.9055 2.00000 109 -3.8656 2.00000 110 -3.8426 2.00000 111 -3.8358 2.00000 112 -3.8000 2.00000 113 -3.7451 2.00000 114 -3.6461 2.00000 115 -3.6335 2.00000 116 -3.6175 2.00000 117 -3.6007 2.00000 118 -3.5692 2.00000 119 -3.5317 2.00000 120 -3.5203 2.00000 121 -3.4760 2.00000 122 -3.4609 2.00000 123 -3.4423 2.00000 124 -3.4360 2.00000 125 -3.3979 2.00000 126 -3.3864 2.00000 127 -3.2105 2.00000 128 -3.2010 2.00000 129 -2.9715 2.00000 130 -2.9451 2.00000 131 -2.9006 2.00000 132 -2.8780 2.00000 133 -2.8024 2.00000 134 -2.7062 2.00000 135 -2.6888 2.00000 136 -2.6385 2.00000 137 -2.5990 2.00000 138 -2.5918 2.00000 139 -2.5626 2.00000 140 -2.5426 2.00000 141 -2.4989 2.00000 142 -2.4510 2.00000 143 -2.4345 2.00000 144 -2.4214 2.00000 145 -2.2575 2.00000 146 -2.2121 2.00000 147 -2.0500 2.00000 148 -1.9788 2.00000 149 -1.8134 2.00000 150 -1.8116 2.00000 151 -1.7937 2.00000 152 -1.7851 2.00000 153 -1.7548 2.00000 154 -1.7450 2.00000 155 -1.7258 2.00000 156 -1.7175 2.00000 157 -1.7038 2.00000 158 -1.6878 2.00000 159 -1.6514 2.00000 160 -1.6356 2.00000 161 4.6304 0.00000 162 4.7682 0.00000 163 5.0704 0.00000 164 5.4076 0.00000 165 5.8499 0.00000 166 6.0059 0.00000 167 6.0868 0.00000 168 6.1896 0.00000 169 6.3279 0.00000 170 6.3910 0.00000 171 6.5515 0.00000 172 6.6839 0.00000 173 6.7695 0.00000 174 6.8036 0.00000 175 6.9190 0.00000 176 6.9616 0.00000 177 7.0945 0.00000 178 7.1154 0.00000 179 7.1382 0.00000 180 7.2257 0.00000 181 7.2586 0.00000 182 7.3082 0.00000 183 7.3392 0.00000 184 7.3984 0.00000 185 7.4974 0.00000 186 7.5227 0.00000 187 7.5694 0.00000 188 7.7047 0.00000 189 7.7862 0.00000 190 7.8241 0.00000 191 7.8887 0.00000 192 7.9048 0.00000 193 8.0020 0.00000 194 8.0788 0.00000 195 8.1406 0.00000 196 8.1919 0.00000 197 8.3346 0.00000 198 8.4209 0.00000 199 8.4512 0.00000 200 8.4888 0.00000 201 8.7432 0.00000 202 8.8023 0.00000 203 8.8314 0.00000 204 8.9855 0.00000 205 9.1521 0.00000 206 9.1775 0.00000 207 9.3242 0.00000 208 9.3356 0.00000 209 9.4555 0.00000 210 9.4950 0.00000 211 9.5986 0.00000 212 9.6608 0.00000 213 9.7229 0.00000 214 9.8483 0.00000 215 9.8924 0.00000 216 9.9299 0.00000 217 10.0306 0.00000 218 10.0513 0.00000 219 10.0687 0.00000 220 10.1578 0.00000 221 10.2400 0.00000 222 10.2670 0.00000 223 10.3380 0.00000 224 10.4391 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -23.9591 2.00000 2 -23.9585 2.00000 3 -23.9582 2.00000 4 -23.9576 2.00000 5 -20.9066 2.00000 6 -20.9064 2.00000 7 -20.8609 2.00000 8 -20.8608 2.00000 9 -20.5818 2.00000 10 -20.5810 2.00000 11 -20.4967 2.00000 12 -20.4930 2.00000 13 -20.4595 2.00000 14 -20.4568 2.00000 15 -20.4528 2.00000 16 -20.4285 2.00000 17 -20.4259 2.00000 18 -20.4070 2.00000 19 -20.3612 2.00000 20 -20.3543 2.00000 21 -20.3225 2.00000 22 -20.3216 2.00000 23 -20.3057 2.00000 24 -20.2982 2.00000 25 -20.1947 2.00000 26 -20.1941 2.00000 27 -20.1352 2.00000 28 -20.1336 2.00000 29 -19.8362 2.00000 30 -19.8200 2.00000 31 -19.8193 2.00000 32 -19.8027 2.00000 33 -19.7492 2.00000 34 -19.7488 2.00000 35 -19.7382 2.00000 36 -19.7364 2.00000 37 -19.5919 2.00000 38 -19.5908 2.00000 39 -19.5791 2.00000 40 -19.5781 2.00000 41 -10.2432 2.00000 42 -10.2096 2.00000 43 -10.1415 2.00000 44 -10.1014 2.00000 45 -8.8805 2.00000 46 -8.8769 2.00000 47 -8.8246 2.00000 48 -8.7972 2.00000 49 -8.7454 2.00000 50 -8.7137 2.00000 51 -8.7087 2.00000 52 -8.6488 2.00000 53 -8.6300 2.00000 54 -8.6274 2.00000 55 -8.6182 2.00000 56 -8.5912 2.00000 57 -8.4855 2.00000 58 -8.4590 2.00000 59 -8.4255 2.00000 60 -8.3905 2.00000 61 -8.3414 2.00000 62 -8.2454 2.00000 63 -8.2238 2.00000 64 -8.1788 2.00000 65 -8.0440 2.00000 66 -8.0195 2.00000 67 -7.9464 2.00000 68 -7.9393 2.00000 69 -7.2647 2.00000 70 -7.2534 2.00000 71 -7.1742 2.00000 72 -7.1738 2.00000 73 -7.1697 2.00000 74 -7.1545 2.00000 75 -6.9606 2.00000 76 -6.9499 2.00000 77 -6.7592 2.00000 78 -6.7291 2.00000 79 -6.6628 2.00000 80 -6.6466 2.00000 81 -6.4648 2.00000 82 -6.4513 2.00000 83 -6.2723 2.00000 84 -6.2712 2.00000 85 -5.5782 2.00000 86 -5.5707 2.00000 87 -5.5096 2.00000 88 -5.4980 2.00000 89 -5.4744 2.00000 90 -5.4590 2.00000 91 -5.3829 2.00000 92 -5.3464 2.00000 93 -5.1972 2.00000 94 -5.1747 2.00000 95 -5.1280 2.00000 96 -5.0809 2.00000 97 -5.0495 2.00000 98 -4.9956 2.00000 99 -4.9790 2.00000 100 -4.9276 2.00000 101 -4.7825 2.00000 102 -4.7064 2.00000 103 -4.5864 2.00000 104 -4.5679 2.00000 105 -4.0174 2.00000 106 -3.9549 2.00000 107 -3.9479 2.00000 108 -3.8833 2.00000 109 -3.8651 2.00000 110 -3.8300 2.00000 111 -3.8019 2.00000 112 -3.7815 2.00000 113 -3.6403 2.00000 114 -3.6402 2.00000 115 -3.6363 2.00000 116 -3.6159 2.00000 117 -3.6107 2.00000 118 -3.6008 2.00000 119 -3.5336 2.00000 120 -3.5134 2.00000 121 -3.4694 2.00000 122 -3.4519 2.00000 123 -3.4472 2.00000 124 -3.4369 2.00000 125 -3.3898 2.00000 126 -3.3834 2.00000 127 -3.1782 2.00000 128 -3.1768 2.00000 129 -2.9607 2.00000 130 -2.9436 2.00000 131 -2.8976 2.00000 132 -2.8175 2.00000 133 -2.7974 2.00000 134 -2.7665 2.00000 135 -2.6944 2.00000 136 -2.6579 2.00000 137 -2.5935 2.00000 138 -2.5682 2.00000 139 -2.5612 2.00000 140 -2.5513 2.00000 141 -2.5421 2.00000 142 -2.5407 2.00000 143 -2.4411 2.00000 144 -2.4258 2.00000 145 -2.2526 2.00000 146 -2.2332 2.00000 147 -2.0222 2.00000 148 -2.0150 2.00000 149 -1.8272 2.00000 150 -1.7866 2.00000 151 -1.7832 2.00000 152 -1.7540 2.00000 153 -1.7423 2.00000 154 -1.7363 2.00000 155 -1.7222 2.00000 156 -1.7208 2.00000 157 -1.7176 2.00000 158 -1.6972 2.00000 159 -1.6674 2.00000 160 -1.6434 2.00000 161 5.3774 0.00000 162 5.4390 0.00000 163 5.4923 0.00000 164 5.6239 0.00000 165 5.8385 0.00000 166 5.8454 0.00000 167 5.9282 0.00000 168 6.1451 0.00000 169 6.2114 0.00000 170 6.3597 0.00000 171 6.4636 0.00000 172 6.5821 0.00000 173 6.6503 0.00000 174 6.7620 0.00000 175 6.8093 0.00000 176 6.8730 0.00000 177 6.9306 0.00000 178 7.0377 0.00000 179 7.0568 0.00000 180 7.1264 0.00000 181 7.2099 0.00000 182 7.2281 0.00000 183 7.2540 0.00000 184 7.3074 0.00000 185 7.3379 0.00000 186 7.4284 0.00000 187 7.4575 0.00000 188 7.4800 0.00000 189 7.5679 0.00000 190 7.6694 0.00000 191 7.7272 0.00000 192 7.7596 0.00000 193 7.9478 0.00000 194 8.0706 0.00000 195 8.1146 0.00000 196 8.1271 0.00000 197 8.1319 0.00000 198 8.2286 0.00000 199 8.4061 0.00000 200 8.4198 0.00000 201 8.4933 0.00000 202 8.8298 0.00000 203 8.8366 0.00000 204 9.0391 0.00000 205 9.0527 0.00000 206 9.1646 0.00000 207 9.4164 0.00000 208 9.4979 0.00000 209 9.5625 0.00000 210 9.5629 0.00000 211 9.6176 0.00000 212 9.7325 0.00000 213 9.8721 0.00000 214 9.8814 0.00000 215 10.0383 0.00000 216 10.0620 0.00000 217 10.0990 0.00000 218 10.1851 0.00000 219 10.3018 0.00000 220 10.3348 0.00000 221 10.4179 0.00000 222 10.4303 0.00000 223 10.5802 0.00000 224 10.6324 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -23.9617 2.00000 2 -23.9612 2.00000 3 -23.9605 2.00000 4 -23.9595 2.00000 5 -20.9383 2.00000 6 -20.9380 2.00000 7 -20.8215 2.00000 8 -20.8207 2.00000 9 -20.5882 2.00000 10 -20.5812 2.00000 11 -20.5322 2.00000 12 -20.5194 2.00000 13 -20.4871 2.00000 14 -20.4704 2.00000 15 -20.4334 2.00000 16 -20.4160 2.00000 17 -20.4059 2.00000 18 -20.3908 2.00000 19 -20.3848 2.00000 20 -20.3655 2.00000 21 -20.3269 2.00000 22 -20.2925 2.00000 23 -20.2669 2.00000 24 -20.2643 2.00000 25 -20.1724 2.00000 26 -20.1508 2.00000 27 -20.1472 2.00000 28 -20.1269 2.00000 29 -19.8252 2.00000 30 -19.8222 2.00000 31 -19.8094 2.00000 32 -19.7980 2.00000 33 -19.7599 2.00000 34 -19.7523 2.00000 35 -19.7402 2.00000 36 -19.7321 2.00000 37 -19.6236 2.00000 38 -19.6191 2.00000 39 -19.5978 2.00000 40 -19.5894 2.00000 41 -10.2345 2.00000 42 -10.1745 2.00000 43 -10.1552 2.00000 44 -10.0883 2.00000 45 -8.9274 2.00000 46 -8.9020 2.00000 47 -8.8487 2.00000 48 -8.8126 2.00000 49 -8.7944 2.00000 50 -8.7479 2.00000 51 -8.7361 2.00000 52 -8.6774 2.00000 53 -8.6448 2.00000 54 -8.6074 2.00000 55 -8.5853 2.00000 56 -8.5187 2.00000 57 -8.4994 2.00000 58 -8.4599 2.00000 59 -8.4257 2.00000 60 -8.4045 2.00000 61 -8.3558 2.00000 62 -8.3238 2.00000 63 -8.3124 2.00000 64 -8.2506 2.00000 65 -8.1127 2.00000 66 -8.0467 2.00000 67 -8.0254 2.00000 68 -7.9749 2.00000 69 -7.1740 2.00000 70 -7.1396 2.00000 71 -7.0941 2.00000 72 -7.0589 2.00000 73 -7.0236 2.00000 74 -6.9779 2.00000 75 -6.9587 2.00000 76 -6.8925 2.00000 77 -6.8393 2.00000 78 -6.7771 2.00000 79 -6.7373 2.00000 80 -6.6869 2.00000 81 -6.5479 2.00000 82 -6.5452 2.00000 83 -6.3076 2.00000 84 -6.2913 2.00000 85 -5.6695 2.00000 86 -5.6595 2.00000 87 -5.5339 2.00000 88 -5.4096 2.00000 89 -5.3828 2.00000 90 -5.3674 2.00000 91 -5.2864 2.00000 92 -5.2641 2.00000 93 -5.1944 2.00000 94 -5.1321 2.00000 95 -5.0325 2.00000 96 -5.0046 2.00000 97 -4.9730 2.00000 98 -4.9167 2.00000 99 -4.8777 2.00000 100 -4.8326 2.00000 101 -4.7461 2.00000 102 -4.7225 2.00000 103 -4.6535 2.00000 104 -4.5687 2.00000 105 -4.0180 2.00000 106 -4.0036 2.00000 107 -3.9711 2.00000 108 -3.9354 2.00000 109 -3.9032 2.00000 110 -3.8753 2.00000 111 -3.8375 2.00000 112 -3.8152 2.00000 113 -3.7937 2.00000 114 -3.6642 2.00000 115 -3.6450 2.00000 116 -3.6236 2.00000 117 -3.5941 2.00000 118 -3.5784 2.00000 119 -3.5305 2.00000 120 -3.4991 2.00000 121 -3.4941 2.00000 122 -3.4667 2.00000 123 -3.4511 2.00000 124 -3.4365 2.00000 125 -3.4022 2.00000 126 -3.3770 2.00000 127 -3.1814 2.00000 128 -3.1743 2.00000 129 -3.0060 2.00000 130 -2.9563 2.00000 131 -2.9054 2.00000 132 -2.8777 2.00000 133 -2.8272 2.00000 134 -2.6874 2.00000 135 -2.6609 2.00000 136 -2.6114 2.00000 137 -2.6008 2.00000 138 -2.5838 2.00000 139 -2.5535 2.00000 140 -2.5328 2.00000 141 -2.5203 2.00000 142 -2.4545 2.00000 143 -2.4351 2.00000 144 -2.4074 2.00000 145 -2.2537 2.00000 146 -2.2050 2.00000 147 -2.0754 2.00000 148 -1.9596 2.00000 149 -1.8485 2.00000 150 -1.8398 2.00000 151 -1.8119 2.00000 152 -1.7988 2.00000 153 -1.7603 2.00000 154 -1.7453 2.00000 155 -1.7307 2.00000 156 -1.7119 2.00000 157 -1.6784 2.00000 158 -1.6625 2.00000 159 -1.6435 2.00000 160 -1.6294 2.00000 161 4.8754 0.00000 162 5.0001 0.00000 163 5.2577 0.00000 164 5.4834 0.00000 165 5.5890 0.00000 166 5.6739 0.00000 167 5.8955 0.00000 168 6.0639 0.00000 169 6.2364 0.00000 170 6.3618 0.00000 171 6.4117 0.00000 172 6.7354 0.00000 173 6.8011 0.00000 174 6.8195 0.00000 175 6.9273 0.00000 176 6.9827 0.00000 177 7.0686 0.00000 178 7.1197 0.00000 179 7.2257 0.00000 180 7.2362 0.00000 181 7.2898 0.00000 182 7.3096 0.00000 183 7.3452 0.00000 184 7.4423 0.00000 185 7.5455 0.00000 186 7.5968 0.00000 187 7.6320 0.00000 188 7.6849 0.00000 189 7.8032 0.00000 190 7.8456 0.00000 191 7.8623 0.00000 192 7.9497 0.00000 193 8.0488 0.00000 194 8.1483 0.00000 195 8.2441 0.00000 196 8.3394 0.00000 197 8.4042 0.00000 198 8.4896 0.00000 199 8.5157 0.00000 200 8.6754 0.00000 201 8.8082 0.00000 202 8.9022 0.00000 203 8.9182 0.00000 204 8.9753 0.00000 205 9.0757 0.00000 206 9.1597 0.00000 207 9.2779 0.00000 208 9.3266 0.00000 209 9.3977 0.00000 210 9.5297 0.00000 211 9.5423 0.00000 212 9.5502 0.00000 213 9.6457 0.00000 214 9.7644 0.00000 215 9.8874 0.00000 216 9.9603 0.00000 217 9.9893 0.00000 218 10.0402 0.00000 219 10.1269 0.00000 220 10.1394 0.00000 221 10.1873 0.00000 222 10.2562 0.00000 223 10.3457 0.00000 224 10.4058 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.995 9.594 0.000 -0.000 0.000 0.000 -0.000 0.000 9.594 30.545 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 7.061 0.001 -0.001 10.436 0.001 -0.001 -0.000 -0.000 0.001 7.061 0.001 0.001 10.436 0.001 0.000 0.000 -0.001 0.001 7.062 -0.001 0.001 10.436 0.000 0.000 10.436 0.001 -0.001 14.559 0.002 -0.002 -0.000 -0.000 0.001 10.436 0.001 0.002 14.558 0.001 0.000 0.000 -0.001 0.001 10.436 -0.002 0.001 14.559 -0.000 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.930 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.001 -0.001 0.005 0.003 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.112 -0.000 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.112 0.001 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.001 0.114 -0.000 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.013 0.000 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.047 -0.012 0.004 0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.012 0.020 0.005 -0.014 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.017 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.017 0.033 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2724646 Edisp (eV): -5.52898 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 441.53727 441.53727 441.53727 Ewald -3584.01831 -2996.29642 -3709.92718 -0.00000 -0.00000 1000.24867 Hartree 2628.03266 2876.23934 2656.81152 -0.00000 0.00002 403.70600 E(xc) -1472.73714 -1470.08629 -1473.45623 0.00029 0.00004 3.47116 Local -3521.81834 -4265.03577 -3476.18572 0.00300 -0.00006 -1240.51086 n-local -849.58576 -852.32362 -853.56099 0.00058 -0.00017 3.48151 augment 214.46294 208.62705 217.85960 -0.00105 -0.00010 -10.62459 Kinetic 6145.26716 6057.75782 6199.58455 0.00069 -0.00009 -162.14135 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.68803 -7.67223 -7.88391 0.00000 0.00000 0.11584 ------------------------------------------------------------------------------------- Total -6.54754 -7.25287 -5.22110 0.00000 0.00000 -2.25363 in kB -11.73038 -12.99401 -9.35396 0.00000 0.00000 -4.03753 external pressure = -11.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 894.29 direct lattice vectors reciprocal lattice vectors 10.128164955 0.000000000 0.031669455 0.098687656 -0.137313947 0.015003129 5.064082478 3.641290703 0.015834728 0.000000000 0.274627895 0.000000000 -3.684711801 0.000000000 24.237315204 -0.000128949 0.000000000 0.041239091 length of vectors 10.128214468 6.237321546 24.515802034 0.169762974 0.274627895 0.041239293 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.536E-14 0.177E-12 -.120E-13 0.187E-13 0.126E-13 0.111E-14 0.189E-28 0.000E+00 0.000E+00 0.201E-13 0.205E-12 -.130E-11 0.594E-13 -.105E-12 0.138E-12 -.168E-13 -.863E-14 0.444E-14 -.694E-28 0.000E+00 0.000E+00 -.243E-12 -.123E-12 0.604E-12 0.500E-05 -.169E+00 -.996E-05 -.134E-11 0.747E-02 -.192E-11 0.153E-17 0.381E-01 -.161E-19 -.854E-07 0.383E-02 0.719E-06 -.500E-05 0.169E+00 0.996E-05 0.291E-12 -.747E-02 0.380E-11 -.999E-18 -.381E-01 0.126E-19 0.854E-07 -.383E-02 -.719E-06 -.103E+02 -.316E+01 -.241E+02 0.110E+02 0.280E+01 0.243E+02 -.630E+00 0.444E+00 -.195E+00 0.788E-02 0.175E-02 -.867E-01 0.103E+02 -.316E+01 0.241E+02 -.110E+02 0.280E+01 -.243E+02 0.630E+00 0.444E+00 0.195E+00 -.788E-02 0.175E-02 0.867E-01 0.103E+02 0.316E+01 0.241E+02 -.110E+02 -.280E+01 -.243E+02 0.630E+00 -.444E+00 0.195E+00 -.788E-02 -.175E-02 0.867E-01 -.103E+02 0.316E+01 -.241E+02 0.110E+02 -.280E+01 0.243E+02 -.630E+00 -.444E+00 -.195E+00 0.788E-02 -.175E-02 -.867E-01 0.140E+03 -.160E+03 -.595E+02 -.168E+03 0.189E+03 0.684E+02 0.279E+02 -.289E+02 -.880E+01 -.565E-01 0.460E-01 -.751E-01 -.140E+03 -.160E+03 0.595E+02 0.168E+03 0.189E+03 -.684E+02 -.279E+02 -.289E+02 0.880E+01 0.565E-01 0.460E-01 0.751E-01 -.140E+03 0.160E+03 0.595E+02 0.168E+03 -.189E+03 -.684E+02 -.279E+02 0.289E+02 0.880E+01 0.565E-01 -.460E-01 0.751E-01 0.140E+03 0.160E+03 -.595E+02 -.168E+03 -.189E+03 0.684E+02 0.279E+02 0.289E+02 -.880E+01 -.565E-01 -.460E-01 -.751E-01 -.167E+03 0.465E+01 -.167E+03 0.197E+03 -.554E+01 0.197E+03 -.306E+02 0.857E+00 -.297E+02 0.419E-01 0.117E-01 -.297E-01 0.167E+03 0.465E+01 0.167E+03 -.197E+03 -.554E+01 -.197E+03 0.306E+02 0.857E+00 0.297E+02 -.419E-01 0.117E-01 0.297E-01 0.167E+03 -.465E+01 0.167E+03 -.197E+03 0.554E+01 -.197E+03 0.306E+02 -.857E+00 0.297E+02 -.419E-01 -.117E-01 0.297E-01 -.167E+03 -.465E+01 -.167E+03 0.197E+03 0.554E+01 0.197E+03 -.306E+02 -.857E+00 -.297E+02 0.419E-01 -.117E-01 -.297E-01 -.111E+03 -.594E+02 0.204E+03 0.128E+03 0.681E+02 -.242E+03 -.166E+02 -.870E+01 0.376E+02 0.470E-02 -.145E-02 -.575E-01 0.111E+03 -.594E+02 -.204E+03 -.128E+03 0.681E+02 0.242E+03 0.166E+02 -.870E+01 -.376E+02 -.470E-02 -.145E-02 0.575E-01 0.111E+03 0.594E+02 -.204E+03 -.128E+03 -.681E+02 0.242E+03 0.166E+02 0.870E+01 -.376E+02 -.470E-02 0.145E-02 0.575E-01 -.111E+03 0.594E+02 0.204E+03 0.128E+03 -.681E+02 -.242E+03 -.166E+02 0.870E+01 0.376E+02 0.470E-02 0.145E-02 -.575E-01 0.103E+03 0.214E+03 -.125E+02 -.123E+03 -.251E+03 0.111E+02 0.201E+02 0.373E+02 0.149E+01 -.502E-01 -.909E-01 -.874E-01 -.103E+03 0.214E+03 0.125E+02 0.123E+03 -.251E+03 -.111E+02 -.201E+02 0.373E+02 -.149E+01 0.502E-01 -.909E-01 0.874E-01 -.103E+03 -.214E+03 0.125E+02 0.123E+03 0.251E+03 -.111E+02 -.201E+02 -.373E+02 -.149E+01 0.502E-01 0.909E-01 0.874E-01 0.103E+03 -.214E+03 -.125E+02 -.123E+03 0.251E+03 0.111E+02 0.201E+02 -.373E+02 0.149E+01 -.502E-01 0.909E-01 -.874E-01 -.306E+02 -.332E+02 0.351E+02 0.350E+02 0.201E+02 -.675E+02 -.438E+01 0.132E+02 0.324E+02 -.114E-01 -.346E-01 -.373E-01 0.306E+02 -.332E+02 -.351E+02 -.350E+02 0.201E+02 0.675E+02 0.438E+01 0.132E+02 -.324E+02 0.114E-01 -.346E-01 0.373E-01 0.306E+02 0.332E+02 -.351E+02 -.350E+02 -.201E+02 0.675E+02 0.438E+01 -.132E+02 -.324E+02 0.114E-01 0.346E-01 0.373E-01 -.306E+02 0.332E+02 0.351E+02 0.350E+02 -.201E+02 -.675E+02 -.438E+01 -.132E+02 0.324E+02 -.114E-01 0.346E-01 -.373E-01 0.395E+02 -.193E+02 -.999E+01 -.536E+02 0.502E+02 -.588E+00 0.140E+02 -.310E+02 0.106E+02 -.584E-02 -.143E-01 -.756E-01 -.395E+02 -.193E+02 0.999E+01 0.536E+02 0.502E+02 0.588E+00 -.140E+02 -.310E+02 -.106E+02 0.584E-02 -.143E-01 0.756E-01 -.395E+02 0.193E+02 0.999E+01 0.536E+02 -.502E+02 0.588E+00 -.140E+02 0.310E+02 -.106E+02 0.584E-02 0.143E-01 0.756E-01 0.395E+02 0.193E+02 -.999E+01 -.536E+02 -.502E+02 -.588E+00 0.140E+02 0.310E+02 0.106E+02 -.584E-02 0.143E-01 -.756E-01 0.876E+01 0.431E+02 -.323E+02 0.206E+02 -.620E+02 0.323E+02 -.293E+02 0.190E+02 0.630E-01 0.612E-01 0.351E-01 0.558E-01 -.876E+01 0.431E+02 0.323E+02 -.206E+02 -.620E+02 -.323E+02 0.293E+02 0.190E+02 -.630E-01 -.612E-01 0.351E-01 -.558E-01 -.876E+01 -.431E+02 0.323E+02 -.206E+02 0.620E+02 -.323E+02 0.293E+02 -.190E+02 -.630E-01 -.612E-01 -.351E-01 -.558E-01 0.876E+01 -.431E+02 -.323E+02 0.206E+02 0.620E+02 0.323E+02 -.293E+02 -.190E+02 0.630E-01 0.612E-01 -.351E-01 0.558E-01 0.994E+01 -.797E+01 0.454E+02 -.533E+01 -.102E+01 -.803E+02 -.480E+01 0.913E+01 0.348E+02 0.199E-01 -.725E-01 -.313E-01 -.994E+01 -.797E+01 -.454E+02 0.533E+01 -.102E+01 0.803E+02 0.480E+01 0.913E+01 -.348E+02 -.199E-01 -.725E-01 0.313E-01 -.994E+01 0.797E+01 -.454E+02 0.533E+01 0.102E+01 0.803E+02 0.480E+01 -.913E+01 -.348E+02 -.199E-01 0.725E-01 0.313E-01 0.994E+01 0.797E+01 0.454E+02 -.533E+01 0.102E+01 -.803E+02 -.480E+01 -.913E+01 0.348E+02 0.199E-01 0.725E-01 -.313E-01 0.950E+01 -.154E+02 -.663E+01 0.614E+01 0.455E+02 0.741E+01 -.160E+02 -.300E+02 -.979E+00 -.834E-01 -.351E-01 -.416E-02 -.950E+01 -.154E+02 0.663E+01 -.614E+01 0.455E+02 -.741E+01 0.160E+02 -.300E+02 0.979E+00 0.834E-01 -.351E-01 0.416E-02 -.950E+01 0.154E+02 0.663E+01 -.614E+01 -.455E+02 -.741E+01 0.160E+02 0.300E+02 0.979E+00 0.834E-01 0.351E-01 0.416E-02 0.950E+01 0.154E+02 -.663E+01 0.614E+01 -.455E+02 0.741E+01 -.160E+02 0.300E+02 -.979E+00 -.834E-01 0.351E-01 -.416E-02 0.165E+02 -.675E+01 -.523E+01 -.108E+02 0.862E+01 0.380E+02 -.571E+01 -.194E+01 -.326E+02 0.271E-01 0.391E-01 -.260E-01 -.165E+02 -.675E+01 0.523E+01 0.108E+02 0.862E+01 -.380E+02 0.571E+01 -.194E+01 0.326E+02 -.271E-01 0.391E-01 0.260E-01 -.165E+02 0.675E+01 0.523E+01 0.108E+02 -.862E+01 -.380E+02 0.571E+01 0.194E+01 0.326E+02 -.271E-01 -.391E-01 0.260E-01 0.165E+02 0.675E+01 -.523E+01 -.108E+02 -.862E+01 0.380E+02 -.571E+01 0.194E+01 -.326E+02 0.271E-01 -.391E-01 -.260E-01 -.332E+02 0.132E+01 -.488E+02 0.378E+02 -.321E+01 0.553E+02 -.453E+01 0.192E+01 -.632E+01 -.230E-02 -.196E-03 -.136E-01 0.332E+02 0.132E+01 0.488E+02 -.378E+02 -.321E+01 -.553E+02 0.453E+01 0.192E+01 0.632E+01 0.230E-02 -.196E-03 0.136E-01 0.332E+02 -.132E+01 0.488E+02 -.378E+02 0.321E+01 -.553E+02 0.453E+01 -.192E+01 0.632E+01 0.230E-02 0.196E-03 0.136E-01 -.332E+02 -.132E+01 -.488E+02 0.378E+02 0.321E+01 0.553E+02 -.453E+01 -.192E+01 -.632E+01 -.230E-02 0.196E-03 -.136E-01 0.224E+02 -.530E+02 -.837E+01 -.271E+02 0.593E+02 0.100E+02 0.460E+01 -.626E+01 -.154E+01 0.113E-02 -.299E-02 -.898E-02 -.224E+02 -.530E+02 0.837E+01 0.271E+02 0.593E+02 -.100E+02 -.460E+01 -.626E+01 0.154E+01 -.113E-02 -.299E-02 0.898E-02 -.224E+02 0.530E+02 0.837E+01 0.271E+02 -.593E+02 -.100E+02 -.460E+01 0.626E+01 0.154E+01 -.113E-02 0.299E-02 0.898E-02 0.224E+02 0.530E+02 -.837E+01 -.271E+02 -.593E+02 0.100E+02 0.460E+01 0.626E+01 -.154E+01 0.113E-02 0.299E-02 -.898E-02 0.263E+02 0.497E+02 0.577E+01 -.301E+02 -.566E+02 -.608E+01 0.383E+01 0.684E+01 0.387E+00 0.202E-02 0.299E-02 -.107E-01 -.263E+02 0.497E+02 -.577E+01 0.301E+02 -.566E+02 0.608E+01 -.383E+01 0.684E+01 -.387E+00 -.202E-02 0.299E-02 0.107E-01 -.263E+02 -.497E+02 -.577E+01 0.301E+02 0.566E+02 0.608E+01 -.383E+01 -.684E+01 -.387E+00 -.202E-02 -.299E-02 0.107E-01 0.263E+02 -.497E+02 0.577E+01 -.301E+02 0.566E+02 -.608E+01 0.383E+01 -.684E+01 0.387E+00 0.202E-02 -.299E-02 -.107E-01 -.409E+02 0.139E+02 -.361E+02 0.477E+02 -.150E+02 0.406E+02 -.672E+01 0.901E+00 -.436E+01 -.123E-02 -.168E-02 -.133E-01 0.409E+02 0.139E+02 0.361E+02 -.477E+02 -.150E+02 -.406E+02 0.672E+01 0.901E+00 0.436E+01 0.123E-02 -.168E-02 0.133E-01 0.409E+02 -.139E+02 0.361E+02 -.477E+02 0.150E+02 -.406E+02 0.672E+01 -.901E+00 0.436E+01 0.123E-02 0.168E-02 0.133E-01 -.409E+02 -.139E+02 -.361E+02 0.477E+02 0.150E+02 0.406E+02 -.672E+01 -.901E+00 -.436E+01 -.123E-02 0.168E-02 -.133E-01 0.199E+02 -.329E+02 -.438E+02 -.218E+02 0.381E+02 0.497E+02 0.169E+01 -.533E+01 -.585E+01 0.341E-02 -.366E-02 -.995E-02 -.199E+02 -.329E+02 0.438E+02 0.218E+02 0.381E+02 -.497E+02 -.169E+01 -.533E+01 0.585E+01 -.341E-02 -.366E-02 0.995E-02 -.199E+02 0.329E+02 0.438E+02 0.218E+02 -.381E+02 -.497E+02 -.169E+01 0.533E+01 0.585E+01 -.341E-02 0.366E-02 0.995E-02 0.199E+02 0.329E+02 -.438E+02 -.218E+02 -.381E+02 0.497E+02 0.169E+01 0.533E+01 -.585E+01 0.341E-02 0.366E-02 -.995E-02 0.565E+02 0.160E+02 0.292E+02 -.631E+02 -.174E+02 -.345E+02 0.628E+01 0.144E+01 0.524E+01 0.155E-03 0.629E-03 0.304E-02 -.565E+02 0.160E+02 -.292E+02 0.631E+02 -.174E+02 0.345E+02 -.628E+01 0.144E+01 -.524E+01 -.155E-03 0.629E-03 -.304E-02 -.565E+02 -.160E+02 -.292E+02 0.631E+02 0.174E+02 0.345E+02 -.628E+01 -.144E+01 -.524E+01 -.155E-03 -.629E-03 -.304E-02 0.565E+02 -.160E+02 0.292E+02 -.631E+02 0.174E+02 -.345E+02 0.628E+01 -.144E+01 0.524E+01 0.155E-03 -.629E-03 0.304E-02 0.393E+02 0.269E+02 -.378E+02 -.447E+02 -.299E+02 0.433E+02 0.525E+01 0.311E+01 -.523E+01 0.186E-02 -.174E-02 0.409E-02 -.393E+02 0.269E+02 0.378E+02 0.447E+02 -.299E+02 -.433E+02 -.525E+01 0.311E+01 0.523E+01 -.186E-02 -.174E-02 -.409E-02 -.393E+02 -.269E+02 0.378E+02 0.447E+02 0.299E+02 -.433E+02 -.525E+01 -.311E+01 0.523E+01 -.186E-02 0.174E-02 -.409E-02 0.393E+02 -.269E+02 -.378E+02 -.447E+02 0.299E+02 0.433E+02 0.525E+01 -.311E+01 -.523E+01 0.186E-02 0.174E-02 0.409E-02 -.206E+02 -.492E+02 -.194E+02 0.240E+02 0.556E+02 0.230E+02 -.330E+01 -.622E+01 -.333E+01 0.525E-03 -.176E-02 0.466E-02 0.206E+02 -.492E+02 0.194E+02 -.240E+02 0.556E+02 -.230E+02 0.330E+01 -.622E+01 0.333E+01 -.525E-03 -.176E-02 -.466E-02 0.206E+02 0.492E+02 0.194E+02 -.240E+02 -.556E+02 -.230E+02 0.330E+01 0.622E+01 0.333E+01 -.525E-03 0.176E-02 -.466E-02 -.206E+02 0.492E+02 -.194E+02 0.240E+02 -.556E+02 0.230E+02 -.330E+01 0.622E+01 -.333E+01 0.525E-03 0.176E-02 0.466E-02 -.147E+02 0.513E+02 -.227E+02 0.177E+02 -.580E+02 0.264E+02 -.291E+01 0.653E+01 -.354E+01 -.206E-02 -.467E-02 0.819E-02 0.147E+02 0.513E+02 0.227E+02 -.177E+02 -.580E+02 -.264E+02 0.291E+01 0.653E+01 0.354E+01 0.206E-02 -.467E-02 -.819E-02 0.147E+02 -.513E+02 0.227E+02 -.177E+02 0.580E+02 -.264E+02 0.291E+01 -.653E+01 0.354E+01 0.206E-02 0.467E-02 -.819E-02 -.147E+02 -.513E+02 -.227E+02 0.177E+02 0.580E+02 0.264E+02 -.291E+01 -.653E+01 -.354E+01 -.206E-02 0.467E-02 0.819E-02 0.628E+02 0.113E+02 0.206E+02 -.698E+02 -.126E+02 -.233E+02 0.734E+01 0.131E+01 0.279E+01 0.167E-03 -.110E-02 0.333E-02 -.628E+02 0.113E+02 -.206E+02 0.698E+02 -.126E+02 0.233E+02 -.734E+01 0.131E+01 -.279E+01 -.167E-03 -.110E-02 -.333E-02 -.628E+02 -.113E+02 -.206E+02 0.698E+02 0.126E+02 0.233E+02 -.734E+01 -.131E+01 -.279E+01 -.167E-03 0.110E-02 -.333E-02 0.628E+02 -.113E+02 0.206E+02 -.698E+02 0.126E+02 -.233E+02 0.734E+01 -.131E+01 0.279E+01 0.167E-03 0.110E-02 0.333E-02 0.127E+02 0.446E+02 0.356E+02 -.142E+02 -.516E+02 -.398E+02 0.139E+01 0.695E+01 0.390E+01 0.761E-03 0.124E-02 -.115E-01 -.127E+02 0.446E+02 -.356E+02 0.142E+02 -.516E+02 0.398E+02 -.139E+01 0.695E+01 -.390E+01 -.761E-03 0.124E-02 0.115E-01 -.127E+02 -.446E+02 -.356E+02 0.142E+02 0.516E+02 0.398E+02 -.139E+01 -.695E+01 -.390E+01 -.761E-03 -.124E-02 0.115E-01 0.127E+02 -.446E+02 0.356E+02 -.142E+02 0.516E+02 -.398E+02 0.139E+01 -.695E+01 0.390E+01 0.761E-03 -.124E-02 -.115E-01 0.113E+02 -.425E+02 0.391E+02 -.124E+02 0.491E+02 -.439E+02 0.101E+01 -.654E+01 0.462E+01 0.221E-07 -.183E-03 -.105E-01 -.113E+02 -.425E+02 -.391E+02 0.124E+02 0.491E+02 0.439E+02 -.101E+01 -.654E+01 -.462E+01 -.413E-07 -.183E-03 0.105E-01 -.113E+02 0.425E+02 -.391E+02 0.124E+02 -.491E+02 0.439E+02 -.101E+01 0.654E+01 -.462E+01 -.221E-07 0.183E-03 0.105E-01 0.113E+02 0.425E+02 0.391E+02 -.124E+02 -.491E+02 -.439E+02 0.101E+01 0.654E+01 0.462E+01 0.413E-07 0.183E-03 -.105E-01 ----------------------------------------------------------------------------------------------- 0.384E-10 0.757E-11 -.126E-09 -.622E-13 -.711E-13 0.504E-12 -.266E-13 0.444E-14 0.533E-14 -.340E-11 0.653E-12 0.790E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 -1.84236 0.00000 12.11866 -0.000000 0.000000 -0.000000 4.14290 3.22308 6.07516 -0.000000 -0.130876 0.000000 7.36463 0.41821 18.20966 0.000000 0.130876 -0.000000 8.35160 3.25224 3.01510 0.041514 0.086436 -0.117132 10.06237 3.25224 9.16690 -0.041514 0.086436 0.117132 3.15593 0.38905 21.26972 -0.041514 -0.086436 0.117132 1.44516 0.38905 15.11792 0.041514 -0.086436 -0.117132 2.27829 0.68586 3.31404 0.183310 -0.157134 0.011568 6.00751 0.68586 8.83629 -0.183310 -0.157134 -0.011568 9.22924 2.95543 20.97078 -0.183310 0.157134 -0.011568 5.50002 2.95543 15.44853 0.183310 0.157134 0.011568 9.40243 3.20833 4.07042 -0.156788 -0.024799 0.012215 9.01154 3.20833 8.11158 0.156788 -0.024799 -0.012215 2.10510 0.43296 20.21440 0.156788 0.024799 -0.012215 2.49599 0.43296 16.17324 -0.156788 0.024799 0.012215 8.98264 3.56181 1.68021 -0.074298 -0.000624 0.161081 9.43134 3.56181 10.50179 0.074298 -0.000624 -0.161081 2.52490 0.07948 22.60461 0.074298 0.000624 -0.161081 2.07620 0.07948 13.78303 -0.074298 0.000624 0.161081 7.65358 1.92771 2.90952 0.082696 0.143091 -0.016791 10.76039 1.92771 9.27248 -0.082696 0.143091 0.016791 3.85395 1.71358 21.37530 -0.082696 -0.143091 0.016791 0.74714 1.71358 15.01234 0.082696 -0.143091 -0.016791 10.86556 1.55897 1.14490 -0.015443 0.099262 -0.036709 7.54842 1.55897 11.03710 0.015443 0.099262 0.036709 0.64198 2.08232 23.13992 0.015443 -0.099262 0.036709 3.95912 2.08232 13.24772 -0.015443 -0.099262 -0.036709 5.17237 2.40883 1.66379 -0.029199 -0.035645 -0.008826 3.11344 2.40883 10.48654 0.029199 -0.035645 0.008826 6.33517 1.23246 22.62103 0.029199 0.035645 0.008826 8.39409 1.23246 13.79828 -0.029199 0.035645 -0.008826 8.17689 0.34194 0.54815 0.081759 0.155553 0.173241 0.10892 0.34194 11.60218 -0.081759 0.155553 -0.173241 -1.73344 -0.34194 23.72083 -0.081759 -0.155553 -0.173241 6.33454 -0.34194 12.66681 0.081759 -0.155553 0.173241 7.93318 1.06340 6.78827 -0.166713 0.066335 -0.127023 10.48079 1.06340 5.39372 0.166713 0.066335 0.127023 3.57435 2.57789 17.49655 0.166713 -0.066335 0.127023 1.02674 2.57789 18.89110 -0.166713 -0.066335 -0.127023 2.87432 1.80056 6.84300 -0.438775 0.043411 -0.207685 5.41149 1.80056 5.30733 0.438775 0.043411 0.207685 8.63322 1.84073 17.44182 0.438775 -0.043411 0.207685 6.09605 1.84073 18.97749 -0.438775 -0.043411 -0.207685 13.10164 3.21569 4.43132 -0.062750 -0.036251 0.110740 5.31233 3.21569 7.75068 0.062750 -0.036251 -0.110740 -1.59410 0.42560 19.85350 0.062750 0.036251 -0.110740 6.19520 0.42560 16.53414 -0.062750 0.036251 0.110740 1.28045 1.33582 1.90226 0.061914 0.008697 0.143881 7.00536 1.33582 10.24806 -0.061914 0.008697 -0.143881 0.09892 2.30547 22.35089 -0.061914 -0.008697 -0.143881 4.50217 2.30547 14.03676 0.061914 -0.008697 0.143881 10.29733 2.33472 1.36144 -0.102884 0.046669 0.068133 8.11665 2.33472 10.82056 0.102884 0.046669 -0.068133 1.21021 1.30657 22.92338 0.102884 -0.046669 -0.068133 3.39089 1.30657 13.46426 -0.102884 -0.046669 0.068133 4.70962 1.53664 1.62574 -0.046328 -0.050805 0.034962 3.57618 1.53664 10.52459 0.046328 -0.050805 -0.034962 6.79791 2.10465 22.65908 0.046328 0.050805 -0.034962 7.93135 2.10465 13.76023 -0.046328 0.050805 0.034962 5.99132 2.28014 2.18945 0.094404 -0.142013 0.090198 2.29449 2.28014 9.96088 -0.094404 -0.142013 -0.090198 5.51622 1.36115 22.09537 -0.094404 0.142013 -0.090198 9.21305 1.36115 14.32394 0.094404 0.142013 0.090198 7.94767 0.99645 1.24363 -0.174657 -0.047778 0.007024 0.33814 0.99645 10.90670 0.174657 -0.047778 -0.007024 3.55987 2.64484 23.04119 0.174657 0.047778 -0.007024 11.16940 2.64484 13.37812 -0.174657 0.047778 0.007024 7.42597 0.19496 -0.05830 -0.257702 0.074226 -0.092332 0.85984 0.19496 12.20862 0.257702 0.074226 0.092332 7.76628 3.44633 0.10580 0.257702 -0.074226 0.092332 10.64770 3.44633 12.07620 -0.257702 -0.074226 -0.092332 7.29507 0.69388 7.44197 -0.116188 0.073378 0.270029 0.99074 0.69388 4.70836 0.116188 0.073378 -0.270029 4.21246 2.94742 16.84285 0.116188 -0.073378 -0.270029 10.51680 2.94742 19.57646 -0.116188 -0.073378 0.270029 8.34490 1.84862 7.23071 0.064759 0.154879 0.218066 10.06907 1.84862 4.95128 -0.064759 0.154879 -0.218066 3.16263 1.79268 17.05411 -0.064759 -0.154879 -0.218066 1.43847 1.79268 19.33354 0.064759 -0.154879 0.218066 3.21620 0.98349 7.27348 0.028756 -0.172448 0.186445 5.06960 0.98349 4.87684 -0.028756 -0.172448 -0.186445 8.29133 2.65780 17.01134 -0.028756 0.172448 -0.186445 6.43793 2.65780 19.40798 0.028756 0.172448 0.186445 1.96643 1.61870 6.49927 0.298523 -0.036443 0.088743 6.31938 1.61870 5.65106 -0.298523 -0.036443 -0.088743 -0.58706 2.02259 17.75388 -0.298523 0.036443 -0.088743 5.18816 2.02259 18.63376 0.298523 0.036443 0.088743 2.80279 2.38390 3.90685 -0.028273 -0.063009 -0.219160 5.48302 2.38390 8.24348 0.028273 -0.063009 0.219160 -1.42342 1.25740 20.34630 0.028273 0.063009 0.219160 6.02451 1.25740 16.04134 -0.028273 0.063009 -0.219160 7.91293 0.35719 3.83482 0.009471 0.065065 -0.182671 0.37288 0.35719 8.31550 -0.009471 0.065065 0.182671 3.59460 3.28410 20.44999 -0.009471 -0.065065 0.182671 11.13466 3.28410 15.96932 0.009471 -0.065065 -0.182671 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.0440604233 eV energy without entropy= -511.0440604233 energy(sigma->0) = -511.04406042 d Force = 0.3817897E+00[-0.594E-02, 0.770E+00] d Energy = 0.4004097E+00-0.186E-01 d Force = 0.1383174E+01[-0.823E+00, 0.359E+01] d Ewald = 0.3935910E+01-0.255E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8921686E-01 (-0.1391958E+01) number of electron 319.9999965 magnetization augmentation part 24.3602877 magnetization free energy = -0.505604258866E+03 energy without entropy= -0.505604258866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4174970E-01 (-0.4163517E-01) number of electron 319.9999965 magnetization augmentation part 24.4753330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4870 1.4870 free energy = -0.505562509169E+03 energy without entropy= -0.505562509169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5481542E-02 (-0.5431316E-02) number of electron 319.9999966 magnetization augmentation part 24.5280698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 1.0757 1.8719 free energy = -0.505557027627E+03 energy without entropy= -0.505557027627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1488754E-02 (-0.9570885E-03) number of electron 319.9999966 magnetization augmentation part 24.4994959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 2.1830 1.0118 1.0118 free energy = -0.505555538873E+03 energy without entropy= -0.505555538873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5966649E-05 (-0.6896961E-04) number of electron 319.9999966 magnetization augmentation part 24.4994959 magnetization free energy = -0.505555532906E+03 energy without entropy= -0.505555532906E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1173 2 -39.1173 3 -39.4591 4 -39.4591 5 -95.7167 6 -95.7167 7 -95.7167 8 -95.7167 9 -75.4138 10 -75.4138 11 -75.4138 12 -75.4138 13 -75.3306 14 -75.3305 15 -75.3306 16 -75.3305 17 -75.3010 18 -75.3010 19 -75.3010 20 -75.3010 21 -75.3719 22 -75.3719 23 -75.3719 24 -75.3719 25 -75.5647 26 -75.5647 27 -75.5647 28 -75.5647 29 -75.3833 30 -75.3833 31 -75.3833 32 -75.3833 33 -75.6954 34 -75.6955 35 -75.6954 36 -75.6955 37 -76.0521 38 -76.0521 39 -76.0521 40 -76.0521 41 -75.7714 42 -75.7715 43 -75.7714 44 -75.7715 45 -75.7500 46 -75.7500 47 -75.7500 48 -75.7500 49 -39.0763 50 -39.0763 51 -39.0763 52 -39.0763 53 -39.0720 54 -39.0720 55 -39.0720 56 -39.0720 57 -38.8163 58 -38.8164 59 -38.8163 60 -38.8164 61 -38.9715 62 -38.9716 63 -38.9715 64 -38.9716 65 -39.3235 66 -39.3235 67 -39.3235 68 -39.3235 69 -39.2669 70 -39.2669 71 -39.2669 72 -39.2669 73 -39.4746 74 -39.4746 75 -39.4746 76 -39.4746 77 -39.2734 78 -39.2734 79 -39.2734 80 -39.2734 81 -39.0001 82 -39.0002 83 -39.0001 84 -39.0002 85 -39.5223 86 -39.5224 87 -39.5223 88 -39.5224 89 -39.2817 90 -39.2817 91 -39.2817 92 -39.2817 93 -39.1927 94 -39.1927 95 -39.1927 96 -39.1927 E-fermi : -1.3545 XC(G=0): -8.1681 alpha+bet : -6.5489 Fermi energy: -1.3544530193 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1157 2.00000 2 -24.1147 2.00000 3 -24.1139 2.00000 4 -24.1129 2.00000 5 -20.8836 2.00000 6 -20.8821 2.00000 7 -20.6573 2.00000 8 -20.6508 2.00000 9 -20.5400 2.00000 10 -20.5369 2.00000 11 -20.4070 2.00000 12 -20.4029 2.00000 13 -20.3835 2.00000 14 -20.3712 2.00000 15 -20.3547 2.00000 16 -20.3402 2.00000 17 -20.3281 2.00000 18 -20.3072 2.00000 19 -20.2955 2.00000 20 -20.2936 2.00000 21 -20.2184 2.00000 22 -20.2157 2.00000 23 -20.1910 2.00000 24 -20.1903 2.00000 25 -20.0943 2.00000 26 -20.0915 2.00000 27 -20.0248 2.00000 28 -20.0240 2.00000 29 -19.8937 2.00000 30 -19.8926 2.00000 31 -19.8894 2.00000 32 -19.8861 2.00000 33 -19.8463 2.00000 34 -19.8449 2.00000 35 -19.8351 2.00000 36 -19.8345 2.00000 37 -19.7517 2.00000 38 -19.7420 2.00000 39 -19.7272 2.00000 40 -19.7194 2.00000 41 -9.9323 2.00000 42 -9.8970 2.00000 43 -9.8827 2.00000 44 -9.8451 2.00000 45 -8.9581 2.00000 46 -8.9459 2.00000 47 -8.8262 2.00000 48 -8.8147 2.00000 49 -8.7692 2.00000 50 -8.7642 2.00000 51 -8.6974 2.00000 52 -8.6873 2.00000 53 -8.6062 2.00000 54 -8.5949 2.00000 55 -8.5874 2.00000 56 -8.5776 2.00000 57 -8.5425 2.00000 58 -8.5306 2.00000 59 -8.4079 2.00000 60 -8.3931 2.00000 61 -8.3293 2.00000 62 -8.3114 2.00000 63 -8.2551 2.00000 64 -8.2467 2.00000 65 -8.1101 2.00000 66 -8.0985 2.00000 67 -8.0218 2.00000 68 -8.0140 2.00000 69 -7.2512 2.00000 70 -7.2224 2.00000 71 -7.2217 2.00000 72 -7.1983 2.00000 73 -7.0890 2.00000 74 -7.0304 2.00000 75 -6.9621 2.00000 76 -6.8843 2.00000 77 -6.7779 2.00000 78 -6.7659 2.00000 79 -6.6475 2.00000 80 -6.6463 2.00000 81 -6.3280 2.00000 82 -6.3113 2.00000 83 -6.2258 2.00000 84 -6.2192 2.00000 85 -5.6751 2.00000 86 -5.6534 2.00000 87 -5.5200 2.00000 88 -5.5010 2.00000 89 -5.3239 2.00000 90 -5.3224 2.00000 91 -5.1435 2.00000 92 -5.1306 2.00000 93 -5.0532 2.00000 94 -5.0482 2.00000 95 -4.8910 2.00000 96 -4.8422 2.00000 97 -4.8380 2.00000 98 -4.8261 2.00000 99 -4.8177 2.00000 100 -4.7476 2.00000 101 -4.6934 2.00000 102 -4.6761 2.00000 103 -4.5643 2.00000 104 -4.5443 2.00000 105 -3.9303 2.00000 106 -3.9240 2.00000 107 -3.8948 2.00000 108 -3.8844 2.00000 109 -3.8730 2.00000 110 -3.8544 2.00000 111 -3.8370 2.00000 112 -3.8047 2.00000 113 -3.7276 2.00000 114 -3.7070 2.00000 115 -3.6396 2.00000 116 -3.6024 2.00000 117 -3.5237 2.00000 118 -3.5158 2.00000 119 -3.5147 2.00000 120 -3.5049 2.00000 121 -3.4860 2.00000 122 -3.4780 2.00000 123 -3.4529 2.00000 124 -3.4466 2.00000 125 -3.4211 2.00000 126 -3.4146 2.00000 127 -3.3246 2.00000 128 -3.3172 2.00000 129 -3.0801 2.00000 130 -3.0783 2.00000 131 -2.7380 2.00000 132 -2.7337 2.00000 133 -2.6402 2.00000 134 -2.6393 2.00000 135 -2.6386 2.00000 136 -2.6284 2.00000 137 -2.5203 2.00000 138 -2.4996 2.00000 139 -2.4736 2.00000 140 -2.4728 2.00000 141 -2.4472 2.00000 142 -2.4032 2.00000 143 -2.3304 2.00000 144 -2.3157 2.00000 145 -2.1538 2.00000 146 -2.1343 2.00000 147 -1.9966 2.00000 148 -1.9801 2.00000 149 -1.8024 2.00000 150 -1.7986 2.00000 151 -1.7854 2.00000 152 -1.7816 2.00000 153 -1.7439 2.00000 154 -1.7402 2.00000 155 -1.7391 2.00000 156 -1.7367 2.00000 157 -1.7065 2.00000 158 -1.6684 2.00000 159 -1.6355 2.00000 160 -1.6050 2.00000 161 3.5399 0.00000 162 3.9411 0.00000 163 4.0309 0.00000 164 4.8944 0.00000 165 5.2460 0.00000 166 6.0318 0.00000 167 6.4465 0.00000 168 6.6842 0.00000 169 6.7245 0.00000 170 6.8683 0.00000 171 6.8910 0.00000 172 6.9739 0.00000 173 7.0051 0.00000 174 7.0621 0.00000 175 7.1534 0.00000 176 7.1618 0.00000 177 7.2554 0.00000 178 7.2862 0.00000 179 7.3650 0.00000 180 7.4828 0.00000 181 7.5306 0.00000 182 7.6564 0.00000 183 7.7228 0.00000 184 7.8058 0.00000 185 7.8568 0.00000 186 7.8728 0.00000 187 7.8917 0.00000 188 8.0889 0.00000 189 8.1921 0.00000 190 8.1934 0.00000 191 8.3066 0.00000 192 8.3296 0.00000 193 8.4186 0.00000 194 8.4294 0.00000 195 8.5138 0.00000 196 8.5822 0.00000 197 8.6820 0.00000 198 8.7187 0.00000 199 8.8016 0.00000 200 8.8574 0.00000 201 8.8964 0.00000 202 8.9787 0.00000 203 9.0254 0.00000 204 9.0414 0.00000 205 9.0994 0.00000 206 9.2022 0.00000 207 9.2696 0.00000 208 9.3204 0.00000 209 9.3604 0.00000 210 9.4354 0.00000 211 9.4933 0.00000 212 9.4967 0.00000 213 9.6292 0.00000 214 9.7895 0.00000 215 9.8555 0.00000 216 9.8721 0.00000 217 9.8798 0.00000 218 9.9750 0.00000 219 10.0038 0.00000 220 10.0099 0.00000 221 10.1494 0.00000 222 10.1739 0.00000 223 10.1786 0.00000 224 10.2667 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1113 2.00000 2 -24.1106 2.00000 3 -24.1100 2.00000 4 -24.1090 2.00000 5 -20.8527 2.00000 6 -20.8522 2.00000 7 -20.6907 2.00000 8 -20.6878 2.00000 9 -20.5222 2.00000 10 -20.5120 2.00000 11 -20.4735 2.00000 12 -20.4641 2.00000 13 -20.4215 2.00000 14 -20.3912 2.00000 15 -20.3654 2.00000 16 -20.3545 2.00000 17 -20.3380 2.00000 18 -20.3197 2.00000 19 -20.3145 2.00000 20 -20.2952 2.00000 21 -20.2618 2.00000 22 -20.2025 2.00000 23 -20.2010 2.00000 24 -20.1804 2.00000 25 -20.1375 2.00000 26 -20.0990 2.00000 27 -20.0981 2.00000 28 -20.0580 2.00000 29 -19.8808 2.00000 30 -19.8711 2.00000 31 -19.8502 2.00000 32 -19.8482 2.00000 33 -19.8366 2.00000 34 -19.8268 2.00000 35 -19.8222 2.00000 36 -19.8104 2.00000 37 -19.7084 2.00000 38 -19.6914 2.00000 39 -19.6562 2.00000 40 -19.6429 2.00000 41 -10.1329 2.00000 42 -10.0862 2.00000 43 -10.0507 2.00000 44 -9.9952 2.00000 45 -8.9010 2.00000 46 -8.8845 2.00000 47 -8.7671 2.00000 48 -8.7550 2.00000 49 -8.7474 2.00000 50 -8.6702 2.00000 51 -8.6295 2.00000 52 -8.6095 2.00000 53 -8.5839 2.00000 54 -8.5485 2.00000 55 -8.5165 2.00000 56 -8.5132 2.00000 57 -8.4484 2.00000 58 -8.4205 2.00000 59 -8.3872 2.00000 60 -8.3687 2.00000 61 -8.3489 2.00000 62 -8.3300 2.00000 63 -8.2593 2.00000 64 -8.1887 2.00000 65 -8.1100 2.00000 66 -8.0571 2.00000 67 -8.0438 2.00000 68 -8.0011 2.00000 69 -7.1726 2.00000 70 -7.1677 2.00000 71 -7.0799 2.00000 72 -7.0641 2.00000 73 -6.9764 2.00000 74 -6.9526 2.00000 75 -6.9239 2.00000 76 -6.8954 2.00000 77 -6.7906 2.00000 78 -6.7687 2.00000 79 -6.7233 2.00000 80 -6.7084 2.00000 81 -6.4800 2.00000 82 -6.4768 2.00000 83 -6.2614 2.00000 84 -6.2511 2.00000 85 -5.6390 2.00000 86 -5.6313 2.00000 87 -5.4745 2.00000 88 -5.3518 2.00000 89 -5.3293 2.00000 90 -5.3092 2.00000 91 -5.1991 2.00000 92 -5.1802 2.00000 93 -5.1292 2.00000 94 -5.0419 2.00000 95 -4.9460 2.00000 96 -4.9087 2.00000 97 -4.8683 2.00000 98 -4.8460 2.00000 99 -4.7814 2.00000 100 -4.7724 2.00000 101 -4.6939 2.00000 102 -4.6736 2.00000 103 -4.6453 2.00000 104 -4.6028 2.00000 105 -4.0525 2.00000 106 -4.0341 2.00000 107 -3.9761 2.00000 108 -3.9459 2.00000 109 -3.9245 2.00000 110 -3.8778 2.00000 111 -3.8548 2.00000 112 -3.8302 2.00000 113 -3.7510 2.00000 114 -3.6791 2.00000 115 -3.6560 2.00000 116 -3.6334 2.00000 117 -3.6254 2.00000 118 -3.6022 2.00000 119 -3.5528 2.00000 120 -3.5322 2.00000 121 -3.4940 2.00000 122 -3.4712 2.00000 123 -3.4447 2.00000 124 -3.4269 2.00000 125 -3.4111 2.00000 126 -3.4051 2.00000 127 -3.1689 2.00000 128 -3.1605 2.00000 129 -3.0053 2.00000 130 -2.9986 2.00000 131 -2.8020 2.00000 132 -2.7860 2.00000 133 -2.7259 2.00000 134 -2.6552 2.00000 135 -2.6137 2.00000 136 -2.5958 2.00000 137 -2.5634 2.00000 138 -2.5451 2.00000 139 -2.4996 2.00000 140 -2.4681 2.00000 141 -2.4168 2.00000 142 -2.4013 2.00000 143 -2.3853 2.00000 144 -2.3527 2.00000 145 -2.1887 2.00000 146 -2.1591 2.00000 147 -2.0408 2.00000 148 -1.9289 2.00000 149 -1.8425 2.00000 150 -1.8327 2.00000 151 -1.8048 2.00000 152 -1.7917 2.00000 153 -1.7538 2.00000 154 -1.7409 2.00000 155 -1.7369 2.00000 156 -1.7258 2.00000 157 -1.6683 2.00000 158 -1.6551 2.00000 159 -1.6245 2.00000 160 -1.6126 2.00000 161 4.3227 0.00000 162 4.5775 0.00000 163 4.7713 0.00000 164 5.3772 0.00000 165 5.7158 0.00000 166 5.9319 0.00000 167 6.0679 0.00000 168 6.1553 0.00000 169 6.4971 0.00000 170 6.5477 0.00000 171 6.6806 0.00000 172 6.7331 0.00000 173 6.9812 0.00000 174 7.0287 0.00000 175 7.1236 0.00000 176 7.2718 0.00000 177 7.2962 0.00000 178 7.3237 0.00000 179 7.4279 0.00000 180 7.4709 0.00000 181 7.4967 0.00000 182 7.5044 0.00000 183 7.6166 0.00000 184 7.6707 0.00000 185 7.7250 0.00000 186 7.8091 0.00000 187 7.8498 0.00000 188 7.8609 0.00000 189 7.9233 0.00000 190 8.0249 0.00000 191 8.0590 0.00000 192 8.0995 0.00000 193 8.1430 0.00000 194 8.2532 0.00000 195 8.3852 0.00000 196 8.4671 0.00000 197 8.4945 0.00000 198 8.5621 0.00000 199 8.6631 0.00000 200 8.7068 0.00000 201 8.8820 0.00000 202 8.9681 0.00000 203 8.9859 0.00000 204 9.0224 0.00000 205 9.1462 0.00000 206 9.2201 0.00000 207 9.2528 0.00000 208 9.3212 0.00000 209 9.4135 0.00000 210 9.5189 0.00000 211 9.6000 0.00000 212 9.7467 0.00000 213 9.7515 0.00000 214 9.8231 0.00000 215 9.8482 0.00000 216 9.8963 0.00000 217 10.0302 0.00000 218 10.0513 0.00000 219 10.1526 0.00000 220 10.1662 0.00000 221 10.2531 0.00000 222 10.2977 0.00000 223 10.3611 0.00000 224 10.3726 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1098 2.00000 2 -24.1091 2.00000 3 -24.1086 2.00000 4 -24.1080 2.00000 5 -20.8378 2.00000 6 -20.8372 2.00000 7 -20.7033 2.00000 8 -20.7026 2.00000 9 -20.5326 2.00000 10 -20.5056 2.00000 11 -20.5015 2.00000 12 -20.4542 2.00000 13 -20.4364 2.00000 14 -20.4046 2.00000 15 -20.3685 2.00000 16 -20.3480 2.00000 17 -20.3343 2.00000 18 -20.3259 2.00000 19 -20.3126 2.00000 20 -20.2980 2.00000 21 -20.2716 2.00000 22 -20.2547 2.00000 23 -20.2027 2.00000 24 -20.1971 2.00000 25 -20.1110 2.00000 26 -20.1074 2.00000 27 -20.0812 2.00000 28 -20.0797 2.00000 29 -19.8636 2.00000 30 -19.8585 2.00000 31 -19.8551 2.00000 32 -19.8510 2.00000 33 -19.8307 2.00000 34 -19.8282 2.00000 35 -19.8123 2.00000 36 -19.8095 2.00000 37 -19.6575 2.00000 38 -19.6573 2.00000 39 -19.6520 2.00000 40 -19.6517 2.00000 41 -10.1457 2.00000 42 -10.1395 2.00000 43 -10.0920 2.00000 44 -10.0847 2.00000 45 -8.8783 2.00000 46 -8.8438 2.00000 47 -8.7970 2.00000 48 -8.7289 2.00000 49 -8.6987 2.00000 50 -8.6907 2.00000 51 -8.6173 2.00000 52 -8.6049 2.00000 53 -8.5908 2.00000 54 -8.5447 2.00000 55 -8.5343 2.00000 56 -8.5058 2.00000 57 -8.4700 2.00000 58 -8.4091 2.00000 59 -8.4042 2.00000 60 -8.3776 2.00000 61 -8.3145 2.00000 62 -8.2877 2.00000 63 -8.2700 2.00000 64 -8.2568 2.00000 65 -7.9906 2.00000 66 -7.9835 2.00000 67 -7.9197 2.00000 68 -7.9111 2.00000 69 -7.2234 2.00000 70 -7.2138 2.00000 71 -7.1559 2.00000 72 -7.1323 2.00000 73 -6.9037 2.00000 74 -6.8832 2.00000 75 -6.8785 2.00000 76 -6.8546 2.00000 77 -6.8457 2.00000 78 -6.7782 2.00000 79 -6.6884 2.00000 80 -6.6575 2.00000 81 -6.5170 2.00000 82 -6.5136 2.00000 83 -6.2705 2.00000 84 -6.2691 2.00000 85 -5.6263 2.00000 86 -5.6214 2.00000 87 -5.4649 2.00000 88 -5.4531 2.00000 89 -5.2721 2.00000 90 -5.2466 2.00000 91 -5.2377 2.00000 92 -5.2243 2.00000 93 -5.0997 2.00000 94 -5.0843 2.00000 95 -4.9815 2.00000 96 -4.9281 2.00000 97 -4.8886 2.00000 98 -4.8175 2.00000 99 -4.8116 2.00000 100 -4.7714 2.00000 101 -4.7054 2.00000 102 -4.6952 2.00000 103 -4.5836 2.00000 104 -4.5767 2.00000 105 -4.1114 2.00000 106 -4.0650 2.00000 107 -4.0247 2.00000 108 -3.9411 2.00000 109 -3.9359 2.00000 110 -3.9123 2.00000 111 -3.8593 2.00000 112 -3.8396 2.00000 113 -3.7928 2.00000 114 -3.7449 2.00000 115 -3.6774 2.00000 116 -3.6538 2.00000 117 -3.5996 2.00000 118 -3.5667 2.00000 119 -3.5461 2.00000 120 -3.5098 2.00000 121 -3.5073 2.00000 122 -3.4759 2.00000 123 -3.4732 2.00000 124 -3.4264 2.00000 125 -3.3738 2.00000 126 -3.3367 2.00000 127 -3.1804 2.00000 128 -3.1651 2.00000 129 -2.9782 2.00000 130 -2.9767 2.00000 131 -2.8280 2.00000 132 -2.8193 2.00000 133 -2.7175 2.00000 134 -2.7080 2.00000 135 -2.5928 2.00000 136 -2.5824 2.00000 137 -2.5622 2.00000 138 -2.5322 2.00000 139 -2.4698 2.00000 140 -2.4524 2.00000 141 -2.4169 2.00000 142 -2.4043 2.00000 143 -2.3857 2.00000 144 -2.3806 2.00000 145 -2.2239 2.00000 146 -2.2075 2.00000 147 -1.9717 2.00000 148 -1.9666 2.00000 149 -1.8662 2.00000 150 -1.8449 2.00000 151 -1.8063 2.00000 152 -1.8018 2.00000 153 -1.7568 2.00000 154 -1.7410 2.00000 155 -1.7401 2.00000 156 -1.7201 2.00000 157 -1.6557 2.00000 158 -1.6327 2.00000 159 -1.6318 2.00000 160 -1.6142 2.00000 161 4.6436 0.00000 162 4.9385 0.00000 163 5.0169 0.00000 164 5.7288 0.00000 165 5.8604 0.00000 166 6.0429 0.00000 167 6.1624 0.00000 168 6.2323 0.00000 169 6.4465 0.00000 170 6.5681 0.00000 171 6.5860 0.00000 172 6.6122 0.00000 173 6.6889 0.00000 174 6.7671 0.00000 175 6.9385 0.00000 176 6.9435 0.00000 177 7.0464 0.00000 178 7.1959 0.00000 179 7.3323 0.00000 180 7.3776 0.00000 181 7.4337 0.00000 182 7.4622 0.00000 183 7.4986 0.00000 184 7.5765 0.00000 185 7.6549 0.00000 186 7.6597 0.00000 187 7.7143 0.00000 188 7.7478 0.00000 189 7.8206 0.00000 190 7.8908 0.00000 191 8.1094 0.00000 192 8.1274 0.00000 193 8.1864 0.00000 194 8.2300 0.00000 195 8.3021 0.00000 196 8.3632 0.00000 197 8.4942 0.00000 198 8.5797 0.00000 199 8.5969 0.00000 200 8.8891 0.00000 201 8.9836 0.00000 202 9.0694 0.00000 203 9.1446 0.00000 204 9.1758 0.00000 205 9.2540 0.00000 206 9.3399 0.00000 207 9.4579 0.00000 208 9.5273 0.00000 209 9.5841 0.00000 210 9.6242 0.00000 211 9.6725 0.00000 212 9.7650 0.00000 213 9.8214 0.00000 214 9.8309 0.00000 215 9.9211 0.00000 216 9.9223 0.00000 217 10.0319 0.00000 218 10.1280 0.00000 219 10.1584 0.00000 220 10.2422 0.00000 221 10.2498 0.00000 222 10.2717 0.00000 223 10.3316 0.00000 224 10.3975 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1128 2.00000 2 -24.1121 2.00000 3 -24.1112 2.00000 4 -24.1104 2.00000 5 -20.8644 2.00000 6 -20.8639 2.00000 7 -20.6781 2.00000 8 -20.6755 2.00000 9 -20.5263 2.00000 10 -20.5236 2.00000 11 -20.4483 2.00000 12 -20.4443 2.00000 13 -20.3928 2.00000 14 -20.3860 2.00000 15 -20.3483 2.00000 16 -20.3437 2.00000 17 -20.3321 2.00000 18 -20.3161 2.00000 19 -20.2986 2.00000 20 -20.2948 2.00000 21 -20.2541 2.00000 22 -20.2150 2.00000 23 -20.2032 2.00000 24 -20.1959 2.00000 25 -20.1220 2.00000 26 -20.1050 2.00000 27 -20.0706 2.00000 28 -20.0501 2.00000 29 -19.8875 2.00000 30 -19.8779 2.00000 31 -19.8629 2.00000 32 -19.8539 2.00000 33 -19.8463 2.00000 34 -19.8338 2.00000 35 -19.8288 2.00000 36 -19.8238 2.00000 37 -19.7216 2.00000 38 -19.7035 2.00000 39 -19.6861 2.00000 40 -19.6679 2.00000 41 -10.0551 2.00000 42 -10.0052 2.00000 43 -9.9882 2.00000 44 -9.9320 2.00000 45 -8.9241 2.00000 46 -8.8994 2.00000 47 -8.7966 2.00000 48 -8.7826 2.00000 49 -8.7472 2.00000 50 -8.6899 2.00000 51 -8.6517 2.00000 52 -8.6373 2.00000 53 -8.6137 2.00000 54 -8.6028 2.00000 55 -8.5134 2.00000 56 -8.5012 2.00000 57 -8.4554 2.00000 58 -8.4223 2.00000 59 -8.4094 2.00000 60 -8.4070 2.00000 61 -8.3245 2.00000 62 -8.2998 2.00000 63 -8.2523 2.00000 64 -8.2125 2.00000 65 -8.1076 2.00000 66 -8.0928 2.00000 67 -8.0435 2.00000 68 -8.0354 2.00000 69 -7.2442 2.00000 70 -7.2029 2.00000 71 -7.1037 2.00000 72 -7.0688 2.00000 73 -7.0539 2.00000 74 -7.0025 2.00000 75 -6.9384 2.00000 76 -6.8508 2.00000 77 -6.8298 2.00000 78 -6.7966 2.00000 79 -6.7556 2.00000 80 -6.7104 2.00000 81 -6.3952 2.00000 82 -6.3921 2.00000 83 -6.2405 2.00000 84 -6.2308 2.00000 85 -5.6313 2.00000 86 -5.6104 2.00000 87 -5.4481 2.00000 88 -5.4348 2.00000 89 -5.3905 2.00000 90 -5.3114 2.00000 91 -5.1790 2.00000 92 -5.1500 2.00000 93 -5.0926 2.00000 94 -5.0650 2.00000 95 -4.9541 2.00000 96 -4.9386 2.00000 97 -4.9016 2.00000 98 -4.8077 2.00000 99 -4.7951 2.00000 100 -4.7290 2.00000 101 -4.7072 2.00000 102 -4.6868 2.00000 103 -4.6160 2.00000 104 -4.6042 2.00000 105 -3.9880 2.00000 106 -3.9436 2.00000 107 -3.9389 2.00000 108 -3.9007 2.00000 109 -3.8795 2.00000 110 -3.8662 2.00000 111 -3.8285 2.00000 112 -3.8245 2.00000 113 -3.7324 2.00000 114 -3.7041 2.00000 115 -3.6344 2.00000 116 -3.6108 2.00000 117 -3.5824 2.00000 118 -3.5618 2.00000 119 -3.5562 2.00000 120 -3.5296 2.00000 121 -3.4877 2.00000 122 -3.4819 2.00000 123 -3.4516 2.00000 124 -3.4421 2.00000 125 -3.4099 2.00000 126 -3.3992 2.00000 127 -3.2270 2.00000 128 -3.2189 2.00000 129 -3.0268 2.00000 130 -3.0171 2.00000 131 -2.7757 2.00000 132 -2.7622 2.00000 133 -2.6916 2.00000 134 -2.6623 2.00000 135 -2.6278 2.00000 136 -2.5951 2.00000 137 -2.5599 2.00000 138 -2.5415 2.00000 139 -2.5039 2.00000 140 -2.4718 2.00000 141 -2.4115 2.00000 142 -2.4058 2.00000 143 -2.3584 2.00000 144 -2.3461 2.00000 145 -2.1816 2.00000 146 -2.1541 2.00000 147 -2.0181 2.00000 148 -1.9453 2.00000 149 -1.8088 2.00000 150 -1.7981 2.00000 151 -1.7979 2.00000 152 -1.7843 2.00000 153 -1.7544 2.00000 154 -1.7438 2.00000 155 -1.7360 2.00000 156 -1.7244 2.00000 157 -1.6945 2.00000 158 -1.6740 2.00000 159 -1.6310 2.00000 160 -1.6127 2.00000 161 3.9668 0.00000 162 4.2478 0.00000 163 4.4605 0.00000 164 5.1072 0.00000 165 5.5123 0.00000 166 6.0815 0.00000 167 6.3283 0.00000 168 6.4680 0.00000 169 6.6284 0.00000 170 6.6924 0.00000 171 6.7462 0.00000 172 6.8497 0.00000 173 6.9564 0.00000 174 7.0526 0.00000 175 7.1417 0.00000 176 7.1928 0.00000 177 7.2264 0.00000 178 7.2837 0.00000 179 7.3599 0.00000 180 7.4543 0.00000 181 7.5948 0.00000 182 7.6414 0.00000 183 7.6503 0.00000 184 7.7266 0.00000 185 7.7461 0.00000 186 7.8430 0.00000 187 7.9042 0.00000 188 7.9116 0.00000 189 7.9737 0.00000 190 8.0455 0.00000 191 8.1340 0.00000 192 8.2050 0.00000 193 8.2389 0.00000 194 8.3725 0.00000 195 8.4045 0.00000 196 8.4530 0.00000 197 8.4984 0.00000 198 8.5657 0.00000 199 8.6777 0.00000 200 8.7109 0.00000 201 8.8442 0.00000 202 8.8851 0.00000 203 8.9736 0.00000 204 9.0384 0.00000 205 9.1059 0.00000 206 9.1900 0.00000 207 9.2404 0.00000 208 9.2952 0.00000 209 9.3567 0.00000 210 9.4931 0.00000 211 9.5496 0.00000 212 9.6428 0.00000 213 9.7366 0.00000 214 9.8086 0.00000 215 9.8424 0.00000 216 9.8817 0.00000 217 10.0464 0.00000 218 10.0668 0.00000 219 10.0898 0.00000 220 10.0913 0.00000 221 10.2079 0.00000 222 10.2392 0.00000 223 10.3038 0.00000 224 10.3719 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1088 2.00000 2 -24.1085 2.00000 3 -24.1077 2.00000 4 -24.1071 2.00000 5 -20.8305 2.00000 6 -20.8304 2.00000 7 -20.7191 2.00000 8 -20.7185 2.00000 9 -20.5055 2.00000 10 -20.5007 2.00000 11 -20.4797 2.00000 12 -20.4639 2.00000 13 -20.4039 2.00000 14 -20.3959 2.00000 15 -20.3662 2.00000 16 -20.3545 2.00000 17 -20.3466 2.00000 18 -20.3183 2.00000 19 -20.2977 2.00000 20 -20.2863 2.00000 21 -20.2637 2.00000 22 -20.2470 2.00000 23 -20.2392 2.00000 24 -20.2256 2.00000 25 -20.1382 2.00000 26 -20.1289 2.00000 27 -20.0931 2.00000 28 -20.0850 2.00000 29 -19.8730 2.00000 30 -19.8667 2.00000 31 -19.8593 2.00000 32 -19.8442 2.00000 33 -19.8400 2.00000 34 -19.8232 2.00000 35 -19.8174 2.00000 36 -19.8055 2.00000 37 -19.6645 2.00000 38 -19.6539 2.00000 39 -19.6410 2.00000 40 -19.6253 2.00000 41 -10.1633 2.00000 42 -10.1107 2.00000 43 -10.0769 2.00000 44 -10.0185 2.00000 45 -8.8494 2.00000 46 -8.8327 2.00000 47 -8.7575 2.00000 48 -8.7466 2.00000 49 -8.7129 2.00000 50 -8.6974 2.00000 51 -8.6670 2.00000 52 -8.6223 2.00000 53 -8.5865 2.00000 54 -8.5704 2.00000 55 -8.5365 2.00000 56 -8.4602 2.00000 57 -8.4483 2.00000 58 -8.3981 2.00000 59 -8.3565 2.00000 60 -8.3359 2.00000 61 -8.2942 2.00000 62 -8.2550 2.00000 63 -8.2153 2.00000 64 -8.1600 2.00000 65 -8.0329 2.00000 66 -7.9983 2.00000 67 -7.9749 2.00000 68 -7.9487 2.00000 69 -7.2287 2.00000 70 -7.1763 2.00000 71 -7.1357 2.00000 72 -7.1285 2.00000 73 -7.0857 2.00000 74 -7.0473 2.00000 75 -6.9386 2.00000 76 -6.9181 2.00000 77 -6.7879 2.00000 78 -6.7690 2.00000 79 -6.7328 2.00000 80 -6.6948 2.00000 81 -6.4291 2.00000 82 -6.4270 2.00000 83 -6.2511 2.00000 84 -6.2371 2.00000 85 -5.5739 2.00000 86 -5.5649 2.00000 87 -5.4715 2.00000 88 -5.4014 2.00000 89 -5.3828 2.00000 90 -5.3638 2.00000 91 -5.2312 2.00000 92 -5.2115 2.00000 93 -5.1451 2.00000 94 -5.1168 2.00000 95 -5.0762 2.00000 96 -4.9977 2.00000 97 -4.9798 2.00000 98 -4.9254 2.00000 99 -4.8615 2.00000 100 -4.8044 2.00000 101 -4.7030 2.00000 102 -4.6550 2.00000 103 -4.6191 2.00000 104 -4.5784 2.00000 105 -3.9903 2.00000 106 -3.9813 2.00000 107 -3.9648 2.00000 108 -3.9360 2.00000 109 -3.9052 2.00000 110 -3.8632 2.00000 111 -3.8572 2.00000 112 -3.8161 2.00000 113 -3.7621 2.00000 114 -3.6542 2.00000 115 -3.6437 2.00000 116 -3.6117 2.00000 117 -3.5973 2.00000 118 -3.5777 2.00000 119 -3.5495 2.00000 120 -3.5356 2.00000 121 -3.4911 2.00000 122 -3.4743 2.00000 123 -3.4501 2.00000 124 -3.4464 2.00000 125 -3.3674 2.00000 126 -3.3588 2.00000 127 -3.1482 2.00000 128 -3.1396 2.00000 129 -2.9435 2.00000 130 -2.9109 2.00000 131 -2.8430 2.00000 132 -2.8243 2.00000 133 -2.7712 2.00000 134 -2.6682 2.00000 135 -2.6442 2.00000 136 -2.5972 2.00000 137 -2.5616 2.00000 138 -2.5495 2.00000 139 -2.5230 2.00000 140 -2.5025 2.00000 141 -2.4650 2.00000 142 -2.4016 2.00000 143 -2.3776 2.00000 144 -2.3734 2.00000 145 -2.2231 2.00000 146 -2.1759 2.00000 147 -2.0165 2.00000 148 -1.9472 2.00000 149 -1.8067 2.00000 150 -1.8038 2.00000 151 -1.7829 2.00000 152 -1.7737 2.00000 153 -1.7527 2.00000 154 -1.7414 2.00000 155 -1.7228 2.00000 156 -1.7161 2.00000 157 -1.6966 2.00000 158 -1.6797 2.00000 159 -1.6424 2.00000 160 -1.6254 2.00000 161 4.7003 0.00000 162 4.8410 0.00000 163 5.1393 0.00000 164 5.4833 0.00000 165 5.9255 0.00000 166 6.0691 0.00000 167 6.1484 0.00000 168 6.2728 0.00000 169 6.4272 0.00000 170 6.4816 0.00000 171 6.6106 0.00000 172 6.7771 0.00000 173 6.8333 0.00000 174 6.8587 0.00000 175 7.0024 0.00000 176 7.0683 0.00000 177 7.1835 0.00000 178 7.2165 0.00000 179 7.2588 0.00000 180 7.3207 0.00000 181 7.3672 0.00000 182 7.4123 0.00000 183 7.4508 0.00000 184 7.4883 0.00000 185 7.6211 0.00000 186 7.6495 0.00000 187 7.6772 0.00000 188 7.8078 0.00000 189 7.9078 0.00000 190 7.9360 0.00000 191 7.9748 0.00000 192 8.0301 0.00000 193 8.0797 0.00000 194 8.1787 0.00000 195 8.2272 0.00000 196 8.2785 0.00000 197 8.3868 0.00000 198 8.4982 0.00000 199 8.5380 0.00000 200 8.5610 0.00000 201 8.7812 0.00000 202 8.8545 0.00000 203 8.8764 0.00000 204 9.0628 0.00000 205 9.2195 0.00000 206 9.2309 0.00000 207 9.3800 0.00000 208 9.4109 0.00000 209 9.5159 0.00000 210 9.5309 0.00000 211 9.6726 0.00000 212 9.7106 0.00000 213 9.7705 0.00000 214 9.9025 0.00000 215 9.9182 0.00000 216 9.9862 0.00000 217 10.0716 0.00000 218 10.1153 0.00000 219 10.1241 0.00000 220 10.2052 0.00000 221 10.2900 0.00000 222 10.3384 0.00000 223 10.3784 0.00000 224 10.4869 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1067 2.00000 2 -24.1062 2.00000 3 -24.1058 2.00000 4 -24.1053 2.00000 5 -20.7925 2.00000 6 -20.7922 2.00000 7 -20.7636 2.00000 8 -20.7633 2.00000 9 -20.5032 2.00000 10 -20.5017 2.00000 11 -20.4436 2.00000 12 -20.4388 2.00000 13 -20.4072 2.00000 14 -20.4013 2.00000 15 -20.3787 2.00000 16 -20.3674 2.00000 17 -20.3672 2.00000 18 -20.3558 2.00000 19 -20.2946 2.00000 20 -20.2707 2.00000 21 -20.2615 2.00000 22 -20.2585 2.00000 23 -20.2488 2.00000 24 -20.2472 2.00000 25 -20.1576 2.00000 26 -20.1567 2.00000 27 -20.1050 2.00000 28 -20.0996 2.00000 29 -19.8819 2.00000 30 -19.8642 2.00000 31 -19.8584 2.00000 32 -19.8407 2.00000 33 -19.8220 2.00000 34 -19.8206 2.00000 35 -19.8045 2.00000 36 -19.8009 2.00000 37 -19.6308 2.00000 38 -19.6294 2.00000 39 -19.6158 2.00000 40 -19.6147 2.00000 41 -10.2001 2.00000 42 -10.1675 2.00000 43 -10.0939 2.00000 44 -10.0551 2.00000 45 -8.8082 2.00000 46 -8.8003 2.00000 47 -8.7518 2.00000 48 -8.7314 2.00000 49 -8.6783 2.00000 50 -8.6381 2.00000 51 -8.6143 2.00000 52 -8.5965 2.00000 53 -8.5809 2.00000 54 -8.5761 2.00000 55 -8.5539 2.00000 56 -8.5365 2.00000 57 -8.4377 2.00000 58 -8.3969 2.00000 59 -8.3645 2.00000 60 -8.3271 2.00000 61 -8.2929 2.00000 62 -8.1799 2.00000 63 -8.1777 2.00000 64 -8.1226 2.00000 65 -7.9765 2.00000 66 -7.9452 2.00000 67 -7.8745 2.00000 68 -7.8641 2.00000 69 -7.2675 2.00000 70 -7.2532 2.00000 71 -7.1964 2.00000 72 -7.1881 2.00000 73 -7.1761 2.00000 74 -7.1671 2.00000 75 -6.9728 2.00000 76 -6.9642 2.00000 77 -6.7376 2.00000 78 -6.7105 2.00000 79 -6.6410 2.00000 80 -6.6259 2.00000 81 -6.4058 2.00000 82 -6.3915 2.00000 83 -6.2365 2.00000 84 -6.2353 2.00000 85 -5.5221 2.00000 86 -5.5101 2.00000 87 -5.4716 2.00000 88 -5.4660 2.00000 89 -5.3995 2.00000 90 -5.3943 2.00000 91 -5.3299 2.00000 92 -5.2867 2.00000 93 -5.1840 2.00000 94 -5.1495 2.00000 95 -5.0988 2.00000 96 -5.0712 2.00000 97 -5.0219 2.00000 98 -4.9708 2.00000 99 -4.9369 2.00000 100 -4.8999 2.00000 101 -4.7474 2.00000 102 -4.6492 2.00000 103 -4.5612 2.00000 104 -4.5329 2.00000 105 -4.0520 2.00000 106 -3.9960 2.00000 107 -3.9784 2.00000 108 -3.9272 2.00000 109 -3.8895 2.00000 110 -3.8516 2.00000 111 -3.8212 2.00000 112 -3.7947 2.00000 113 -3.6497 2.00000 114 -3.6403 2.00000 115 -3.6370 2.00000 116 -3.6252 2.00000 117 -3.6030 2.00000 118 -3.5979 2.00000 119 -3.5539 2.00000 120 -3.5394 2.00000 121 -3.4831 2.00000 122 -3.4572 2.00000 123 -3.4501 2.00000 124 -3.4456 2.00000 125 -3.3506 2.00000 126 -3.3488 2.00000 127 -3.1066 2.00000 128 -3.1048 2.00000 129 -2.9158 2.00000 130 -2.8911 2.00000 131 -2.8632 2.00000 132 -2.7759 2.00000 133 -2.7661 2.00000 134 -2.7425 2.00000 135 -2.6605 2.00000 136 -2.6160 2.00000 137 -2.5550 2.00000 138 -2.5335 2.00000 139 -2.5304 2.00000 140 -2.5184 2.00000 141 -2.5041 2.00000 142 -2.4971 2.00000 143 -2.3798 2.00000 144 -2.3622 2.00000 145 -2.2183 2.00000 146 -2.1961 2.00000 147 -1.9895 2.00000 148 -1.9815 2.00000 149 -1.8237 2.00000 150 -1.7794 2.00000 151 -1.7759 2.00000 152 -1.7425 2.00000 153 -1.7383 2.00000 154 -1.7304 2.00000 155 -1.7183 2.00000 156 -1.7167 2.00000 157 -1.7132 2.00000 158 -1.6893 2.00000 159 -1.6592 2.00000 160 -1.6349 2.00000 161 5.4558 0.00000 162 5.5168 0.00000 163 5.5801 0.00000 164 5.7014 0.00000 165 5.8953 0.00000 166 5.9396 0.00000 167 5.9825 0.00000 168 6.1851 0.00000 169 6.3201 0.00000 170 6.4479 0.00000 171 6.5346 0.00000 172 6.6189 0.00000 173 6.7265 0.00000 174 6.8630 0.00000 175 6.8833 0.00000 176 6.9187 0.00000 177 7.0540 0.00000 178 7.1147 0.00000 179 7.1394 0.00000 180 7.2598 0.00000 181 7.3159 0.00000 182 7.3353 0.00000 183 7.3626 0.00000 184 7.3893 0.00000 185 7.4286 0.00000 186 7.5278 0.00000 187 7.5953 0.00000 188 7.6106 0.00000 189 7.6517 0.00000 190 7.7625 0.00000 191 7.7662 0.00000 192 7.8305 0.00000 193 8.0916 0.00000 194 8.1709 0.00000 195 8.1888 0.00000 196 8.2064 0.00000 197 8.2494 0.00000 198 8.3575 0.00000 199 8.5093 0.00000 200 8.5197 0.00000 201 8.5342 0.00000 202 8.8619 0.00000 203 8.8670 0.00000 204 9.1006 0.00000 205 9.1501 0.00000 206 9.2464 0.00000 207 9.4931 0.00000 208 9.5744 0.00000 209 9.6066 0.00000 210 9.6189 0.00000 211 9.6612 0.00000 212 9.7544 0.00000 213 9.9613 0.00000 214 9.9828 0.00000 215 10.0758 0.00000 216 10.1128 0.00000 217 10.1197 0.00000 218 10.2538 0.00000 219 10.3190 0.00000 220 10.3886 0.00000 221 10.4580 0.00000 222 10.4689 0.00000 223 10.6058 0.00000 224 10.6630 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1090 2.00000 2 -24.1086 2.00000 3 -24.1080 2.00000 4 -24.1070 2.00000 5 -20.8311 2.00000 6 -20.8306 2.00000 7 -20.7163 2.00000 8 -20.7148 2.00000 9 -20.5212 2.00000 10 -20.5060 2.00000 11 -20.4749 2.00000 12 -20.4631 2.00000 13 -20.4339 2.00000 14 -20.4120 2.00000 15 -20.3753 2.00000 16 -20.3520 2.00000 17 -20.3403 2.00000 18 -20.3161 2.00000 19 -20.3095 2.00000 20 -20.2966 2.00000 21 -20.2680 2.00000 22 -20.2347 2.00000 23 -20.2266 2.00000 24 -20.2086 2.00000 25 -20.1296 2.00000 26 -20.1060 2.00000 27 -20.1005 2.00000 28 -20.0808 2.00000 29 -19.8754 2.00000 30 -19.8621 2.00000 31 -19.8541 2.00000 32 -19.8436 2.00000 33 -19.8344 2.00000 34 -19.8216 2.00000 35 -19.8166 2.00000 36 -19.8007 2.00000 37 -19.6706 2.00000 38 -19.6642 2.00000 39 -19.6302 2.00000 40 -19.6203 2.00000 41 -10.1900 2.00000 42 -10.1273 2.00000 43 -10.1107 2.00000 44 -10.0415 2.00000 45 -8.8560 2.00000 46 -8.8176 2.00000 47 -8.7861 2.00000 48 -8.7407 2.00000 49 -8.7156 2.00000 50 -8.6904 2.00000 51 -8.6577 2.00000 52 -8.6166 2.00000 53 -8.5892 2.00000 54 -8.5608 2.00000 55 -8.5262 2.00000 56 -8.4658 2.00000 57 -8.4409 2.00000 58 -8.4069 2.00000 59 -8.3605 2.00000 60 -8.3390 2.00000 61 -8.3091 2.00000 62 -8.2740 2.00000 63 -8.2592 2.00000 64 -8.2085 2.00000 65 -8.0544 2.00000 66 -7.9958 2.00000 67 -7.9484 2.00000 68 -7.9086 2.00000 69 -7.1813 2.00000 70 -7.1418 2.00000 71 -7.0951 2.00000 72 -7.0475 2.00000 73 -7.0213 2.00000 74 -6.9821 2.00000 75 -6.9622 2.00000 76 -6.8928 2.00000 77 -6.8273 2.00000 78 -6.7620 2.00000 79 -6.7231 2.00000 80 -6.6672 2.00000 81 -6.4865 2.00000 82 -6.4850 2.00000 83 -6.2710 2.00000 84 -6.2590 2.00000 85 -5.6172 2.00000 86 -5.6054 2.00000 87 -5.5069 2.00000 88 -5.3808 2.00000 89 -5.3255 2.00000 90 -5.3091 2.00000 91 -5.2168 2.00000 92 -5.1946 2.00000 93 -5.1526 2.00000 94 -5.0930 2.00000 95 -4.9928 2.00000 96 -4.9591 2.00000 97 -4.9456 2.00000 98 -4.8727 2.00000 99 -4.8483 2.00000 100 -4.7941 2.00000 101 -4.7036 2.00000 102 -4.6787 2.00000 103 -4.6361 2.00000 104 -4.5489 2.00000 105 -4.0492 2.00000 106 -4.0363 2.00000 107 -3.9969 2.00000 108 -3.9694 2.00000 109 -3.9261 2.00000 110 -3.8976 2.00000 111 -3.8660 2.00000 112 -3.8418 2.00000 113 -3.8093 2.00000 114 -3.6787 2.00000 115 -3.6568 2.00000 116 -3.6262 2.00000 117 -3.6000 2.00000 118 -3.5897 2.00000 119 -3.5434 2.00000 120 -3.5169 2.00000 121 -3.4980 2.00000 122 -3.4708 2.00000 123 -3.4526 2.00000 124 -3.4506 2.00000 125 -3.3831 2.00000 126 -3.3600 2.00000 127 -3.1194 2.00000 128 -3.1135 2.00000 129 -2.9794 2.00000 130 -2.9193 2.00000 131 -2.8487 2.00000 132 -2.8226 2.00000 133 -2.8015 2.00000 134 -2.6374 2.00000 135 -2.6140 2.00000 136 -2.5748 2.00000 137 -2.5581 2.00000 138 -2.5470 2.00000 139 -2.5198 2.00000 140 -2.4960 2.00000 141 -2.4791 2.00000 142 -2.4046 2.00000 143 -2.3778 2.00000 144 -2.3633 2.00000 145 -2.2202 2.00000 146 -2.1690 2.00000 147 -2.0418 2.00000 148 -1.9309 2.00000 149 -1.8396 2.00000 150 -1.8293 2.00000 151 -1.8012 2.00000 152 -1.7852 2.00000 153 -1.7594 2.00000 154 -1.7437 2.00000 155 -1.7289 2.00000 156 -1.7108 2.00000 157 -1.6692 2.00000 158 -1.6534 2.00000 159 -1.6340 2.00000 160 -1.6191 2.00000 161 4.9505 0.00000 162 5.0796 0.00000 163 5.3310 0.00000 164 5.5542 0.00000 165 5.6580 0.00000 166 5.7548 0.00000 167 5.9306 0.00000 168 6.1405 0.00000 169 6.3094 0.00000 170 6.4657 0.00000 171 6.4701 0.00000 172 6.8433 0.00000 173 6.8756 0.00000 174 6.8980 0.00000 175 7.0134 0.00000 176 7.0837 0.00000 177 7.1449 0.00000 178 7.2370 0.00000 179 7.3191 0.00000 180 7.3486 0.00000 181 7.4016 0.00000 182 7.4187 0.00000 183 7.4621 0.00000 184 7.5555 0.00000 185 7.6537 0.00000 186 7.7055 0.00000 187 7.7646 0.00000 188 7.8206 0.00000 189 7.9053 0.00000 190 7.9428 0.00000 191 7.9998 0.00000 192 8.0634 0.00000 193 8.1335 0.00000 194 8.2290 0.00000 195 8.3144 0.00000 196 8.4046 0.00000 197 8.4744 0.00000 198 8.5526 0.00000 199 8.5875 0.00000 200 8.7390 0.00000 201 8.8600 0.00000 202 8.9609 0.00000 203 8.9916 0.00000 204 9.0110 0.00000 205 9.1362 0.00000 206 9.2020 0.00000 207 9.3363 0.00000 208 9.3922 0.00000 209 9.4596 0.00000 210 9.5602 0.00000 211 9.5895 0.00000 212 9.6079 0.00000 213 9.6900 0.00000 214 9.8132 0.00000 215 9.9508 0.00000 216 9.9986 0.00000 217 10.0560 0.00000 218 10.0831 0.00000 219 10.1611 0.00000 220 10.1857 0.00000 221 10.2543 0.00000 222 10.3103 0.00000 223 10.3924 0.00000 224 10.4488 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.995 9.593 0.000 -0.000 -0.000 0.000 -0.000 -0.000 9.593 30.540 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 7.064 0.001 -0.000 10.438 0.001 -0.001 -0.000 -0.000 0.001 7.064 0.001 0.001 10.438 0.001 -0.000 -0.000 -0.000 0.001 7.065 -0.001 0.001 10.439 0.000 0.000 10.438 0.001 -0.001 14.559 0.002 -0.001 -0.000 -0.000 0.001 10.438 0.001 0.002 14.559 0.002 -0.000 -0.000 -0.001 0.001 10.439 -0.001 0.002 14.560 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.934 -0.049 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.001 -0.001 0.005 0.002 -0.049 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.113 -0.000 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.113 0.001 0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.001 0.115 -0.000 0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.013 0.000 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.047 -0.013 0.004 0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.014 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.017 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.017 0.033 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2740242 Edisp (eV): -5.56293 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 444.05657 444.05657 444.05657 Ewald -3579.80827 -3011.37526 -3707.88669 0.00000 -0.00000 995.69184 Hartree 2630.24744 2873.80210 2658.78811 0.00000 0.00000 403.17598 E(xc) -1473.22574 -1470.62708 -1473.93131 0.00028 0.00004 3.48251 Local -3530.39433 -4256.60796 -3482.22802 0.00300 -0.00003 -1237.37551 n-local -849.03407 -850.78880 -852.66898 0.00026 0.00020 3.62602 augment 214.68626 209.19104 217.89660 -0.00085 -0.00022 -10.53643 Kinetic 6147.95176 6063.93302 6199.38219 0.00040 0.00009 -161.25951 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.73789 -7.71846 -7.93622 0.00000 0.00000 0.13002 ------------------------------------------------------------------------------------- Total -3.25827 -6.13483 -4.52775 0.00000 0.00000 -3.06508 in kB -5.87073 -11.05369 -8.15806 0.00000 0.00000 -5.52263 external pressure = -8.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 889.21 direct lattice vectors reciprocal lattice vectors 10.110338583 0.000000000 0.024767761 0.098871679 -0.137635172 0.015094037 5.055169291 3.632792348 0.012383881 0.000000000 0.275270344 0.000000000 -3.694629755 0.000000000 24.201229632 -0.000101186 0.000000000 0.041304767 length of vectors 10.110368920 6.225116077 24.481621775 0.170137825 0.275270344 0.041304891 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.606E-13 -.106E-12 0.689E-13 0.507E-14 -.803E-14 -.602E-13 0.884E-28 0.000E+00 0.000E+00 -.168E-13 -.117E-12 -.164E-11 -.732E-13 0.129E-12 0.108E-12 0.630E-14 0.934E-14 0.728E-13 -.757E-28 0.000E+00 0.000E+00 0.262E-12 0.143E-13 0.289E-12 0.639E-05 -.613E+00 -.119E-04 -.288E-12 0.417E+00 0.142E-12 0.444E-17 0.139E+00 0.402E-20 0.207E-07 0.123E-02 0.325E-06 -.639E-05 0.613E+00 0.119E-04 0.278E-12 -.417E+00 -.190E-12 -.543E-17 -.139E+00 0.646E-20 -.207E-07 -.123E-02 -.325E-06 -.124E+02 -.322E+01 -.227E+02 0.129E+02 0.285E+01 0.229E+02 -.345E+00 0.393E+00 -.287E+00 -.356E-02 0.509E-03 -.431E-01 0.124E+02 -.322E+01 0.227E+02 -.129E+02 0.285E+01 -.229E+02 0.345E+00 0.393E+00 0.287E+00 0.355E-02 0.508E-03 0.431E-01 0.124E+02 0.322E+01 0.227E+02 -.129E+02 -.285E+01 -.229E+02 0.345E+00 -.393E+00 0.287E+00 0.356E-02 -.509E-03 0.431E-01 -.124E+02 0.322E+01 -.227E+02 0.129E+02 -.285E+01 0.229E+02 -.345E+00 -.393E+00 -.287E+00 -.355E-02 -.508E-03 -.431E-01 0.144E+03 -.164E+03 -.608E+02 -.173E+03 0.193E+03 0.702E+02 0.283E+02 -.293E+02 -.926E+01 0.852E-02 -.929E-02 -.447E-01 -.144E+03 -.164E+03 0.608E+02 0.173E+03 0.193E+03 -.702E+02 -.283E+02 -.293E+02 0.926E+01 -.852E-02 -.928E-02 0.447E-01 -.144E+03 0.164E+03 0.608E+02 0.173E+03 -.193E+03 -.702E+02 -.283E+02 0.293E+02 0.926E+01 -.852E-02 0.929E-02 0.447E-01 0.144E+03 0.164E+03 -.608E+02 -.173E+03 -.193E+03 0.702E+02 0.283E+02 0.293E+02 -.926E+01 0.852E-02 0.928E-02 -.447E-01 -.169E+03 0.487E+01 -.170E+03 0.200E+03 -.595E+01 0.201E+03 -.306E+02 0.108E+01 -.301E+02 -.101E-01 -.675E-02 -.418E-01 0.169E+03 0.487E+01 0.170E+03 -.200E+03 -.595E+01 -.201E+03 0.306E+02 0.108E+01 0.301E+02 0.101E-01 -.676E-02 0.418E-01 0.169E+03 -.487E+01 0.170E+03 -.200E+03 0.595E+01 -.201E+03 0.306E+02 -.108E+01 0.301E+02 0.101E-01 0.675E-02 0.418E-01 -.169E+03 -.487E+01 -.170E+03 0.200E+03 0.595E+01 0.201E+03 -.306E+02 -.108E+01 -.301E+02 -.101E-01 0.676E-02 -.418E-01 -.113E+03 -.603E+02 0.207E+03 0.130E+03 0.691E+02 -.245E+03 -.168E+02 -.872E+01 0.379E+02 0.579E-02 0.315E-02 -.393E-01 0.113E+03 -.603E+02 -.207E+03 -.130E+03 0.691E+02 0.245E+03 0.168E+02 -.872E+01 -.379E+02 -.579E-02 0.315E-02 0.393E-01 0.113E+03 0.603E+02 -.207E+03 -.130E+03 -.691E+02 0.245E+03 0.168E+02 0.872E+01 -.379E+02 -.579E-02 -.315E-02 0.393E-01 -.113E+03 0.603E+02 0.207E+03 0.130E+03 -.691E+02 -.245E+03 -.168E+02 0.872E+01 0.379E+02 0.579E-02 -.315E-02 -.393E-01 0.105E+03 0.218E+03 -.123E+02 -.126E+03 -.256E+03 0.108E+02 0.202E+02 0.377E+02 0.145E+01 0.361E-02 0.101E-01 -.439E-01 -.105E+03 0.218E+03 0.123E+02 0.126E+03 -.256E+03 -.108E+02 -.202E+02 0.377E+02 -.145E+01 -.361E-02 0.101E-01 0.439E-01 -.105E+03 -.218E+03 0.123E+02 0.126E+03 0.256E+03 -.108E+02 -.202E+02 -.377E+02 -.145E+01 -.361E-02 -.101E-01 0.439E-01 0.105E+03 -.218E+03 -.123E+02 -.126E+03 0.256E+03 0.108E+02 0.202E+02 -.377E+02 0.145E+01 0.361E-02 -.101E-01 -.439E-01 -.316E+02 -.332E+02 0.348E+02 0.364E+02 0.204E+02 -.669E+02 -.468E+01 0.129E+02 0.323E+02 -.561E-02 0.604E-02 -.270E-01 0.316E+02 -.332E+02 -.348E+02 -.364E+02 0.204E+02 0.669E+02 0.468E+01 0.129E+02 -.323E+02 0.560E-02 0.604E-02 0.270E-01 0.316E+02 0.332E+02 -.348E+02 -.364E+02 -.204E+02 0.669E+02 0.468E+01 -.129E+02 -.323E+02 0.561E-02 -.604E-02 0.270E-01 -.316E+02 0.332E+02 0.348E+02 0.364E+02 -.204E+02 -.669E+02 -.468E+01 -.129E+02 0.323E+02 -.560E-02 -.604E-02 -.270E-01 0.393E+02 -.195E+02 -.100E+02 -.531E+02 0.501E+02 -.319E+00 0.139E+02 -.308E+02 0.105E+02 -.296E-02 0.148E-02 -.323E-01 -.393E+02 -.195E+02 0.100E+02 0.531E+02 0.501E+02 0.319E+00 -.139E+02 -.308E+02 -.105E+02 0.296E-02 0.148E-02 0.323E-01 -.393E+02 0.195E+02 0.100E+02 0.531E+02 -.501E+02 0.319E+00 -.139E+02 0.308E+02 -.105E+02 0.296E-02 -.148E-02 0.323E-01 0.393E+02 0.195E+02 -.100E+02 -.531E+02 -.501E+02 -.319E+00 0.139E+02 0.308E+02 0.105E+02 -.296E-02 -.148E-02 -.323E-01 0.855E+01 0.440E+02 -.313E+02 0.206E+02 -.629E+02 0.309E+02 -.293E+02 0.189E+02 0.321E+00 0.634E-02 0.724E-02 -.142E-02 -.855E+01 0.440E+02 0.313E+02 -.206E+02 -.629E+02 -.309E+02 0.293E+02 0.189E+02 -.321E+00 -.634E-02 0.724E-02 0.142E-02 -.855E+01 -.440E+02 0.313E+02 -.206E+02 0.629E+02 -.309E+02 0.293E+02 -.189E+02 -.321E+00 -.634E-02 -.724E-02 0.142E-02 0.855E+01 -.440E+02 -.313E+02 0.206E+02 0.629E+02 0.309E+02 -.293E+02 -.189E+02 0.321E+00 0.634E-02 -.724E-02 -.142E-02 0.914E+01 -.755E+01 0.453E+02 -.509E+01 -.118E+01 -.801E+02 -.424E+01 0.879E+01 0.350E+02 -.662E-02 0.100E-01 0.141E-01 -.914E+01 -.755E+01 -.453E+02 0.509E+01 -.118E+01 0.801E+02 0.424E+01 0.879E+01 -.350E+02 0.662E-02 0.100E-01 -.141E-01 -.914E+01 0.755E+01 -.453E+02 0.509E+01 0.118E+01 0.801E+02 0.424E+01 -.879E+01 -.350E+02 0.662E-02 -.100E-01 -.141E-01 0.914E+01 0.755E+01 0.453E+02 -.509E+01 0.118E+01 -.801E+02 -.424E+01 -.879E+01 0.350E+02 -.662E-02 -.100E-01 0.141E-01 0.656E+01 -.145E+02 -.822E+01 0.101E+02 0.438E+02 0.972E+01 -.162E+02 -.296E+02 -.117E+01 -.364E-01 0.156E-01 0.174E-02 -.656E+01 -.145E+02 0.822E+01 -.101E+02 0.438E+02 -.972E+01 0.162E+02 -.296E+02 0.117E+01 0.364E-01 0.156E-01 -.174E-02 -.656E+01 0.145E+02 0.822E+01 -.101E+02 -.438E+02 -.972E+01 0.162E+02 0.296E+02 0.117E+01 0.364E-01 -.156E-01 -.174E-02 0.656E+01 0.145E+02 -.822E+01 0.101E+02 -.438E+02 0.972E+01 -.162E+02 0.296E+02 -.117E+01 -.364E-01 -.156E-01 0.174E-02 0.161E+02 -.752E+01 -.493E+01 -.110E+02 0.960E+01 0.376E+02 -.517E+01 -.197E+01 -.328E+02 -.402E-02 -.688E-02 -.345E-01 -.161E+02 -.752E+01 0.493E+01 0.110E+02 0.960E+01 -.376E+02 0.517E+01 -.197E+01 0.328E+02 0.402E-02 -.688E-02 0.345E-01 -.161E+02 0.752E+01 0.493E+01 0.110E+02 -.960E+01 -.376E+02 0.517E+01 0.197E+01 0.328E+02 0.402E-02 0.688E-02 0.345E-01 0.161E+02 0.752E+01 -.493E+01 -.110E+02 -.960E+01 0.376E+02 -.517E+01 0.197E+01 -.328E+02 -.402E-02 0.688E-02 -.345E-01 -.323E+02 0.131E+01 -.478E+02 0.366E+02 -.309E+01 0.539E+02 -.441E+01 0.192E+01 -.615E+01 -.577E-03 -.419E-04 -.603E-02 0.323E+02 0.131E+01 0.478E+02 -.366E+02 -.309E+01 -.539E+02 0.441E+01 0.192E+01 0.615E+01 0.577E-03 -.418E-04 0.603E-02 0.323E+02 -.131E+01 0.478E+02 -.366E+02 0.309E+01 -.539E+02 0.441E+01 -.192E+01 0.615E+01 0.577E-03 0.419E-04 0.603E-02 -.323E+02 -.131E+01 -.478E+02 0.366E+02 0.309E+01 0.539E+02 -.441E+01 -.192E+01 -.615E+01 -.577E-03 0.418E-04 -.603E-02 0.223E+02 -.522E+02 -.816E+01 -.269E+02 0.584E+02 0.980E+01 0.461E+01 -.619E+01 -.153E+01 -.198E-03 -.413E-03 -.460E-02 -.223E+02 -.522E+02 0.816E+01 0.269E+02 0.584E+02 -.980E+01 -.461E+01 -.619E+01 0.153E+01 0.198E-03 -.412E-03 0.460E-02 -.223E+02 0.522E+02 0.816E+01 0.269E+02 -.584E+02 -.980E+01 -.461E+01 0.619E+01 0.153E+01 0.198E-03 0.413E-03 0.460E-02 0.223E+02 0.522E+02 -.816E+01 -.269E+02 -.584E+02 0.980E+01 0.461E+01 0.619E+01 -.153E+01 -.198E-03 0.412E-03 -.460E-02 0.260E+02 0.487E+02 0.599E+01 -.298E+02 -.555E+02 -.630E+01 0.380E+01 0.674E+01 0.392E+00 0.735E-05 0.105E-03 -.504E-02 -.260E+02 0.487E+02 -.599E+01 0.298E+02 -.555E+02 0.630E+01 -.380E+01 0.674E+01 -.392E+00 -.744E-05 0.105E-03 0.504E-02 -.260E+02 -.487E+02 -.599E+01 0.298E+02 0.555E+02 0.630E+01 -.380E+01 -.674E+01 -.392E+00 -.735E-05 -.105E-03 0.504E-02 0.260E+02 -.487E+02 0.599E+01 -.298E+02 0.555E+02 -.630E+01 0.380E+01 -.674E+01 0.392E+00 0.744E-05 -.105E-03 -.504E-02 -.398E+02 0.140E+02 -.355E+02 0.463E+02 -.151E+02 0.398E+02 -.659E+01 0.890E+00 -.426E+01 -.490E-03 0.405E-03 -.684E-02 0.398E+02 0.140E+02 0.355E+02 -.463E+02 -.151E+02 -.398E+02 0.659E+01 0.890E+00 0.426E+01 0.490E-03 0.405E-03 0.684E-02 0.398E+02 -.140E+02 0.355E+02 -.463E+02 0.151E+02 -.398E+02 0.659E+01 -.890E+00 0.426E+01 0.490E-03 -.405E-03 0.684E-02 -.398E+02 -.140E+02 -.355E+02 0.463E+02 0.151E+02 0.398E+02 -.659E+01 -.890E+00 -.426E+01 -.490E-03 -.405E-03 -.684E-02 0.204E+02 -.324E+02 -.439E+02 -.223E+02 0.377E+02 0.498E+02 0.176E+01 -.534E+01 -.589E+01 0.839E-03 -.501E-03 -.415E-02 -.204E+02 -.324E+02 0.439E+02 0.223E+02 0.377E+02 -.498E+02 -.176E+01 -.534E+01 0.589E+01 -.839E-03 -.501E-03 0.415E-02 -.204E+02 0.324E+02 0.439E+02 0.223E+02 -.377E+02 -.498E+02 -.176E+01 0.534E+01 0.589E+01 -.839E-03 0.501E-03 0.415E-02 0.204E+02 0.324E+02 -.439E+02 -.223E+02 -.377E+02 0.498E+02 0.176E+01 0.534E+01 -.589E+01 0.839E-03 0.501E-03 -.415E-02 0.556E+02 0.159E+02 0.283E+02 -.618E+02 -.172E+02 -.333E+02 0.611E+01 0.141E+01 0.509E+01 -.120E-03 0.209E-03 0.122E-03 -.556E+02 0.159E+02 -.283E+02 0.618E+02 -.172E+02 0.333E+02 -.611E+01 0.141E+01 -.509E+01 0.120E-03 0.209E-03 -.122E-03 -.556E+02 -.159E+02 -.283E+02 0.618E+02 0.172E+02 0.333E+02 -.611E+01 -.141E+01 -.509E+01 0.120E-03 -.209E-03 -.122E-03 0.556E+02 -.159E+02 0.283E+02 -.618E+02 0.172E+02 -.333E+02 0.611E+01 -.141E+01 0.509E+01 -.120E-03 -.209E-03 0.122E-03 0.379E+02 0.267E+02 -.377E+02 -.430E+02 -.296E+02 0.430E+02 0.510E+01 0.306E+01 -.517E+01 -.933E-03 0.403E-03 0.620E-02 -.379E+02 0.267E+02 0.377E+02 0.430E+02 -.296E+02 -.430E+02 -.510E+01 0.306E+01 0.517E+01 0.933E-03 0.403E-03 -.620E-02 -.379E+02 -.267E+02 0.377E+02 0.430E+02 0.296E+02 -.430E+02 -.510E+01 -.306E+01 0.517E+01 0.933E-03 -.403E-03 -.620E-02 0.379E+02 -.267E+02 -.377E+02 -.430E+02 0.296E+02 0.430E+02 0.510E+01 -.306E+01 -.517E+01 -.933E-03 -.403E-03 0.620E-02 -.208E+02 -.479E+02 -.193E+02 0.241E+02 0.540E+02 0.227E+02 -.330E+01 -.607E+01 -.331E+01 0.234E-03 0.987E-04 0.481E-02 0.208E+02 -.479E+02 0.193E+02 -.241E+02 0.540E+02 -.227E+02 0.330E+01 -.607E+01 0.331E+01 -.234E-03 0.985E-04 -.481E-02 0.208E+02 0.479E+02 0.193E+02 -.241E+02 -.540E+02 -.227E+02 0.330E+01 0.607E+01 0.331E+01 -.234E-03 -.987E-04 -.481E-02 -.208E+02 0.479E+02 -.193E+02 0.241E+02 -.540E+02 0.227E+02 -.330E+01 0.607E+01 -.331E+01 0.234E-03 -.985E-04 0.481E-02 -.143E+02 0.488E+02 -.219E+02 0.169E+02 -.546E+02 0.252E+02 -.279E+01 0.609E+01 -.336E+01 0.174E-05 -.211E-02 0.609E-02 0.143E+02 0.488E+02 0.219E+02 -.169E+02 -.546E+02 -.252E+02 0.279E+01 0.609E+01 0.336E+01 -.193E-05 -.211E-02 -.609E-02 0.143E+02 -.488E+02 0.219E+02 -.169E+02 0.546E+02 -.252E+02 0.279E+01 -.609E+01 0.336E+01 -.174E-05 0.211E-02 -.609E-02 -.143E+02 -.488E+02 -.219E+02 0.169E+02 0.546E+02 0.252E+02 -.279E+01 -.609E+01 -.336E+01 0.193E-05 0.211E-02 0.609E-02 0.638E+02 0.119E+02 0.210E+02 -.718E+02 -.135E+02 -.240E+02 0.770E+01 0.142E+01 0.293E+01 -.268E-03 0.135E-02 0.207E-02 -.638E+02 0.119E+02 -.210E+02 0.718E+02 -.135E+02 0.240E+02 -.770E+01 0.142E+01 -.293E+01 0.268E-03 0.135E-02 -.207E-02 -.638E+02 -.119E+02 -.210E+02 0.718E+02 0.135E+02 0.240E+02 -.770E+01 -.142E+01 -.293E+01 0.268E-03 -.135E-02 -.207E-02 0.638E+02 -.119E+02 0.210E+02 -.718E+02 0.135E+02 -.240E+02 0.770E+01 -.142E+01 0.293E+01 -.268E-03 -.135E-02 0.207E-02 0.123E+02 0.436E+02 0.359E+02 -.137E+02 -.505E+02 -.400E+02 0.135E+01 0.686E+01 0.391E+01 -.129E-03 -.687E-03 -.740E-02 -.123E+02 0.436E+02 -.359E+02 0.137E+02 -.505E+02 0.400E+02 -.135E+01 0.686E+01 -.391E+01 0.129E-03 -.687E-03 0.740E-02 -.123E+02 -.436E+02 -.359E+02 0.137E+02 0.505E+02 0.400E+02 -.135E+01 -.686E+01 -.391E+01 0.129E-03 0.687E-03 0.740E-02 0.123E+02 -.436E+02 0.359E+02 -.137E+02 0.505E+02 -.400E+02 0.135E+01 -.686E+01 0.391E+01 -.129E-03 0.687E-03 -.740E-02 0.107E+02 -.415E+02 0.387E+02 -.117E+02 0.477E+02 -.433E+02 0.940E+00 -.638E+01 0.453E+01 0.474E-04 0.533E-03 -.776E-02 -.107E+02 -.415E+02 -.387E+02 0.117E+02 0.477E+02 0.433E+02 -.940E+00 -.638E+01 -.453E+01 -.473E-04 0.533E-03 0.776E-02 -.107E+02 0.415E+02 -.387E+02 0.117E+02 -.477E+02 0.433E+02 -.940E+00 0.638E+01 -.453E+01 -.474E-04 -.533E-03 0.776E-02 0.107E+02 0.415E+02 0.387E+02 -.117E+02 -.477E+02 -.433E+02 0.940E+00 0.638E+01 0.453E+01 0.473E-04 -.533E-03 -.776E-02 ----------------------------------------------------------------------------------------------- 0.786E-10 0.190E-10 0.117E-09 0.924E-13 -.121E-12 0.114E-12 -.133E-13 -.711E-14 -.258E-13 -.233E-11 0.162E-11 -.108E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 -1.84731 0.00000 12.10061 -0.000000 0.000000 0.000000 4.13151 3.21154 6.06269 -0.000000 -0.067810 0.000000 7.33937 0.42125 18.17569 0.000000 0.067810 0.000000 8.33413 3.24597 3.00377 0.202465 0.028747 -0.095783 10.03923 3.24597 9.14638 -0.202465 0.028747 0.095783 3.13674 0.38683 21.23461 -0.202465 -0.028747 0.095783 1.43165 0.38683 15.09200 0.202465 -0.028747 -0.095783 2.27952 0.67774 3.30723 -0.211002 0.270592 0.078014 5.98350 0.67774 8.81815 0.211002 0.270592 -0.078014 9.19136 2.95505 20.93115 0.211002 -0.270592 -0.078014 5.48738 2.95505 15.42023 -0.211002 -0.270592 0.078014 9.37688 3.19999 4.05661 0.154542 -0.005908 0.269210 8.99648 3.19999 8.09354 -0.154542 -0.005908 -0.269210 2.09400 0.43280 20.18177 -0.154542 0.005908 -0.269210 2.47440 0.43280 16.14484 0.154542 0.005908 0.269210 8.96393 3.55370 1.67619 0.065137 0.080806 -0.143296 9.40943 3.55370 10.47396 -0.065137 0.080806 0.143296 2.50695 0.07909 22.56219 -0.065137 -0.080806 0.143296 2.06145 0.07909 13.76442 0.065137 -0.080806 -0.143296 7.64206 1.93068 2.89884 -0.150105 -0.310057 -0.062589 10.73130 1.93068 9.25131 0.150105 -0.310057 0.062589 3.82882 1.70212 21.33954 0.150105 0.310057 0.062589 0.73958 1.70212 14.98707 -0.150105 0.310057 -0.062589 10.84628 1.56042 1.13562 0.122690 0.050632 0.189523 7.52708 1.56042 11.01453 -0.122690 0.050632 -0.189523 0.62460 2.07238 23.10276 -0.122690 -0.050632 -0.189523 3.94380 2.07238 13.22385 0.122690 -0.050632 0.189523 5.16200 2.40202 1.65885 0.097133 -0.159791 0.107914 3.10103 2.40202 10.46653 -0.097133 -0.159791 -0.107914 6.30888 1.23077 22.57953 -0.097133 0.159791 -0.107914 8.36985 1.23077 13.77185 0.097133 0.159791 0.107914 8.16158 0.34509 0.54477 -0.186419 0.059438 -0.087514 0.10145 0.34509 11.58062 0.186419 0.059438 0.087514 -1.74587 -0.34509 23.68123 0.186419 -0.059438 0.087514 6.31426 -0.34509 12.64538 -0.186419 -0.059438 -0.087514 7.90739 1.06675 6.77110 -0.193402 0.061341 0.107743 10.46598 1.06675 5.37905 0.193402 0.061341 -0.107743 3.56349 2.56604 17.46728 0.193402 -0.061341 -0.107743 1.00490 2.56604 18.85934 -0.193402 -0.061341 0.107743 2.85426 1.79825 6.82577 0.417203 -0.388308 0.331851 5.40876 1.79825 5.29961 -0.417203 -0.388308 -0.331851 8.61661 1.83455 17.41261 -0.417203 0.388308 -0.331851 6.06212 1.83455 18.93877 0.417203 0.388308 0.331851 13.07183 3.20610 4.41666 -0.119929 0.108339 -0.172790 5.30154 3.20610 7.73349 0.119929 0.108339 0.172790 -1.60095 0.42669 19.82172 0.119929 -0.108339 0.172790 6.16934 0.42669 16.50489 -0.119929 -0.108339 -0.172790 1.28161 1.33044 1.90478 -0.117294 0.103387 -0.082029 6.98142 1.33044 10.22061 0.117294 0.103387 0.082029 0.07893 2.30235 22.30884 0.117294 -0.103387 0.082029 4.48946 2.30235 14.01778 -0.117294 -0.103387 -0.082029 10.27170 2.33326 1.35338 -0.048751 -0.005170 0.079028 8.10166 2.33326 10.79677 0.048751 -0.005170 -0.079028 1.19917 1.29953 22.88501 0.048751 0.005170 -0.079028 3.36922 1.29953 13.44161 -0.048751 0.005170 0.079028 4.69504 1.52853 1.61978 0.029834 0.054167 0.047491 3.56799 1.52853 10.50561 -0.029834 0.054167 -0.047491 6.77584 2.10426 22.61861 -0.029834 -0.054167 -0.047491 7.90289 2.10426 13.73277 0.029834 -0.054167 0.047491 5.98572 2.27138 2.18648 -0.101004 -0.128904 -0.030391 2.27731 2.27138 9.93890 0.101004 -0.128904 0.030391 5.48516 1.36141 22.05190 0.101004 0.128904 0.030391 9.19357 1.36141 14.29948 -0.101004 0.128904 -0.030391 7.92669 0.99523 1.24025 -0.171724 -0.002455 0.052704 0.33633 0.99523 10.88513 0.171724 -0.002455 -0.052704 3.54419 2.63756 22.99813 0.171724 0.002455 -0.052704 11.13455 2.63756 13.35325 -0.171724 0.002455 0.052704 7.40520 0.19655 -0.06667 0.001556 0.115520 0.106858 0.85783 0.19655 12.19205 -0.001556 0.115520 -0.106858 7.76031 3.43624 0.10382 -0.001556 -0.115520 -0.106858 10.61305 3.43624 12.04633 0.001556 -0.115520 0.106858 7.27273 0.69382 7.43412 0.029336 0.149883 0.089458 0.99029 0.69382 4.69126 -0.029336 0.149883 -0.089458 4.19814 2.93898 16.80426 -0.029336 -0.149883 -0.089458 10.48059 2.93898 19.54712 0.029336 -0.149883 0.089458 8.32822 1.84871 7.21959 -0.006666 0.044746 0.133234 10.04515 1.84871 4.93056 0.006666 0.044746 -0.133234 3.14266 1.78409 17.01879 0.006666 -0.044746 -0.133234 1.42573 1.78409 19.30782 -0.006666 -0.044746 0.133234 3.20960 0.97331 7.26829 -0.222797 0.344163 -0.107924 5.05342 0.97331 4.85710 0.222797 0.344163 0.107924 8.26127 2.65948 16.97010 0.222797 -0.344163 0.107924 6.41746 2.65948 19.38128 -0.222797 -0.344163 -0.107924 1.96006 1.61364 6.48673 -0.273071 -0.163279 -0.129788 6.30296 1.61364 5.63865 0.273071 -0.163279 0.129788 -0.59952 2.01915 17.72688 0.273071 0.163279 0.129788 5.16792 2.01915 18.59973 -0.273071 0.163279 -0.129788 2.79445 2.37499 3.89158 -0.004333 0.027522 -0.135365 5.46857 2.37499 8.23380 0.004333 0.027522 0.135365 -1.43391 1.25781 20.32203 0.004333 -0.027522 0.135365 6.00231 1.25781 16.00458 -0.004333 -0.027522 -0.135365 7.89720 0.36038 3.81723 0.045491 -0.145581 0.001688 0.36582 0.36038 8.30815 -0.045491 -0.145581 -0.001688 3.57368 3.27241 20.42115 -0.045491 0.145581 -0.001688 11.10505 3.27241 15.93023 0.045491 0.145581 0.001688 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.1184648995 eV energy without entropy= -511.1184648995 energy(sigma->0) = -511.11846490 d Force = 0.3961595E-01[-0.608E-01, 0.140E+00] d Energy = 0.7440448E-01-0.348E-01 d Force =-0.9044028E+01[-0.973E+01,-0.836E+01] d Ewald = 0.8827861E+01-0.179E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.074404 1 .order -0.075273 -0.180088 0.029543 (g-gl).g = 0.298E+00 g.g = 0.293E+00 gl.gl = 0.181E+01 g(Force) = 0.226E+00 g(Stress)= 0.668E-01 ortho = 0.379E-02 gamma = 0.16486 trial = 0.61330 opt step = 0.52686 (harmonic = 0.52686) maximal distance =0.00893023 next E = -511.121415 (d E = -0.07735) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.7959847E-02 (-0.2766534E-01) number of electron 319.9999968 magnetization augmentation part 24.5201349 magnetization free energy = -0.505563498720E+03 energy without entropy= -0.505563498720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.9133418E-03 (-0.8366624E-03) number of electron 319.9999968 magnetization augmentation part 24.5201349 magnetization free energy = -0.505562585379E+03 energy without entropy= -0.505562585379E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1285 2 -39.1285 3 -39.4639 4 -39.4639 5 -95.7210 6 -95.7210 7 -95.7210 8 -95.7210 9 -75.4131 10 -75.4131 11 -75.4131 12 -75.4131 13 -75.3340 14 -75.3340 15 -75.3340 16 -75.3340 17 -75.3066 18 -75.3066 19 -75.3066 20 -75.3066 21 -75.3747 22 -75.3747 23 -75.3747 24 -75.3747 25 -75.5808 26 -75.5808 27 -75.5808 28 -75.5808 29 -75.3984 30 -75.3984 31 -75.3984 32 -75.3984 33 -75.7091 34 -75.7091 35 -75.7091 36 -75.7091 37 -76.0677 38 -76.0677 39 -76.0677 40 -76.0677 41 -75.7794 42 -75.7794 43 -75.7794 44 -75.7794 45 -75.7600 46 -75.7600 47 -75.7600 48 -75.7600 49 -39.0961 50 -39.0962 51 -39.0961 52 -39.0962 53 -39.0841 54 -39.0841 55 -39.0841 56 -39.0841 57 -38.8303 58 -38.8304 59 -38.8303 60 -38.8304 61 -38.9884 62 -38.9885 63 -38.9884 64 -38.9885 65 -39.3288 66 -39.3287 67 -39.3288 68 -39.3287 69 -39.2893 70 -39.2894 71 -39.2893 72 -39.2894 73 -39.4906 74 -39.4905 75 -39.4906 76 -39.4905 77 -39.2848 78 -39.2848 79 -39.2848 80 -39.2848 81 -39.0313 82 -39.0314 83 -39.0313 84 -39.0314 85 -39.4970 86 -39.4971 87 -39.4970 88 -39.4971 89 -39.2897 90 -39.2897 91 -39.2897 92 -39.2897 93 -39.2088 94 -39.2088 95 -39.2088 96 -39.2088 E-fermi : -1.3514 XC(G=0): -8.1649 alpha+bet : -6.5436 Fermi energy: -1.3514399917 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0964 2.00000 2 -24.0954 2.00000 3 -24.0946 2.00000 4 -24.0936 2.00000 5 -20.8954 2.00000 6 -20.8939 2.00000 7 -20.6713 2.00000 8 -20.6653 2.00000 9 -20.5532 2.00000 10 -20.5502 2.00000 11 -20.4180 2.00000 12 -20.4139 2.00000 13 -20.3927 2.00000 14 -20.3808 2.00000 15 -20.3617 2.00000 16 -20.3471 2.00000 17 -20.3389 2.00000 18 -20.3194 2.00000 19 -20.3055 2.00000 20 -20.3018 2.00000 21 -20.2337 2.00000 22 -20.2309 2.00000 23 -20.2032 2.00000 24 -20.2026 2.00000 25 -20.1046 2.00000 26 -20.1023 2.00000 27 -20.0357 2.00000 28 -20.0351 2.00000 29 -19.8831 2.00000 30 -19.8824 2.00000 31 -19.8803 2.00000 32 -19.8776 2.00000 33 -19.8430 2.00000 34 -19.8419 2.00000 35 -19.8330 2.00000 36 -19.8327 2.00000 37 -19.7486 2.00000 38 -19.7393 2.00000 39 -19.7257 2.00000 40 -19.7181 2.00000 41 -9.9421 2.00000 42 -9.9072 2.00000 43 -9.8927 2.00000 44 -9.8555 2.00000 45 -8.9677 2.00000 46 -8.9556 2.00000 47 -8.8352 2.00000 48 -8.8239 2.00000 49 -8.7795 2.00000 50 -8.7742 2.00000 51 -8.7061 2.00000 52 -8.6957 2.00000 53 -8.6174 2.00000 54 -8.6061 2.00000 55 -8.5995 2.00000 56 -8.5886 2.00000 57 -8.5519 2.00000 58 -8.5399 2.00000 59 -8.4186 2.00000 60 -8.4052 2.00000 61 -8.3364 2.00000 62 -8.3182 2.00000 63 -8.2636 2.00000 64 -8.2540 2.00000 65 -8.1220 2.00000 66 -8.1104 2.00000 67 -8.0338 2.00000 68 -8.0262 2.00000 69 -7.2523 2.00000 70 -7.2235 2.00000 71 -7.2234 2.00000 72 -7.2004 2.00000 73 -7.0912 2.00000 74 -7.0329 2.00000 75 -6.9649 2.00000 76 -6.8881 2.00000 77 -6.7816 2.00000 78 -6.7706 2.00000 79 -6.6519 2.00000 80 -6.6514 2.00000 81 -6.3358 2.00000 82 -6.3189 2.00000 83 -6.2368 2.00000 84 -6.2305 2.00000 85 -5.6800 2.00000 86 -5.6578 2.00000 87 -5.5280 2.00000 88 -5.5088 2.00000 89 -5.3318 2.00000 90 -5.3312 2.00000 91 -5.1524 2.00000 92 -5.1376 2.00000 93 -5.0618 2.00000 94 -5.0596 2.00000 95 -4.8957 2.00000 96 -4.8490 2.00000 97 -4.8433 2.00000 98 -4.8352 2.00000 99 -4.8269 2.00000 100 -4.7566 2.00000 101 -4.7012 2.00000 102 -4.6823 2.00000 103 -4.5756 2.00000 104 -4.5545 2.00000 105 -3.9291 2.00000 106 -3.9221 2.00000 107 -3.8936 2.00000 108 -3.8823 2.00000 109 -3.8699 2.00000 110 -3.8533 2.00000 111 -3.8347 2.00000 112 -3.8016 2.00000 113 -3.7273 2.00000 114 -3.7074 2.00000 115 -3.6396 2.00000 116 -3.6026 2.00000 117 -3.5251 2.00000 118 -3.5171 2.00000 119 -3.5146 2.00000 120 -3.5044 2.00000 121 -3.4864 2.00000 122 -3.4799 2.00000 123 -3.4521 2.00000 124 -3.4464 2.00000 125 -3.4224 2.00000 126 -3.4160 2.00000 127 -3.3304 2.00000 128 -3.3227 2.00000 129 -3.0884 2.00000 130 -3.0866 2.00000 131 -2.7441 2.00000 132 -2.7396 2.00000 133 -2.6502 2.00000 134 -2.6482 2.00000 135 -2.6478 2.00000 136 -2.6384 2.00000 137 -2.5269 2.00000 138 -2.5074 2.00000 139 -2.4780 2.00000 140 -2.4772 2.00000 141 -2.4540 2.00000 142 -2.4104 2.00000 143 -2.3410 2.00000 144 -2.3259 2.00000 145 -2.1643 2.00000 146 -2.1445 2.00000 147 -2.0063 2.00000 148 -1.9898 2.00000 149 -1.8061 2.00000 150 -1.8019 2.00000 151 -1.7893 2.00000 152 -1.7850 2.00000 153 -1.7476 2.00000 154 -1.7438 2.00000 155 -1.7430 2.00000 156 -1.7404 2.00000 157 -1.7106 2.00000 158 -1.6725 2.00000 159 -1.6408 2.00000 160 -1.6100 2.00000 161 3.5306 0.00000 162 3.9319 0.00000 163 4.0208 0.00000 164 4.8825 0.00000 165 5.2379 0.00000 166 6.0224 0.00000 167 6.4358 0.00000 168 6.6727 0.00000 169 6.7141 0.00000 170 6.8566 0.00000 171 6.8771 0.00000 172 6.9613 0.00000 173 6.9906 0.00000 174 7.0491 0.00000 175 7.1384 0.00000 176 7.1487 0.00000 177 7.2384 0.00000 178 7.2668 0.00000 179 7.3510 0.00000 180 7.4643 0.00000 181 7.5142 0.00000 182 7.6289 0.00000 183 7.7086 0.00000 184 7.7861 0.00000 185 7.8462 0.00000 186 7.8535 0.00000 187 7.8827 0.00000 188 8.0730 0.00000 189 8.1752 0.00000 190 8.1778 0.00000 191 8.3004 0.00000 192 8.3211 0.00000 193 8.4040 0.00000 194 8.4174 0.00000 195 8.5016 0.00000 196 8.5653 0.00000 197 8.6686 0.00000 198 8.7093 0.00000 199 8.7933 0.00000 200 8.8504 0.00000 201 8.8817 0.00000 202 8.9705 0.00000 203 9.0146 0.00000 204 9.0287 0.00000 205 9.0881 0.00000 206 9.1889 0.00000 207 9.2632 0.00000 208 9.3092 0.00000 209 9.3516 0.00000 210 9.4244 0.00000 211 9.4845 0.00000 212 9.4888 0.00000 213 9.6210 0.00000 214 9.7792 0.00000 215 9.8492 0.00000 216 9.8641 0.00000 217 9.8772 0.00000 218 9.9753 0.00000 219 9.9913 0.00000 220 10.0015 0.00000 221 10.1420 0.00000 222 10.1646 0.00000 223 10.1702 0.00000 224 10.2599 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0920 2.00000 2 -24.0912 2.00000 3 -24.0906 2.00000 4 -24.0896 2.00000 5 -20.8650 2.00000 6 -20.8646 2.00000 7 -20.7036 2.00000 8 -20.7009 2.00000 9 -20.5345 2.00000 10 -20.5236 2.00000 11 -20.4832 2.00000 12 -20.4737 2.00000 13 -20.4311 2.00000 14 -20.4009 2.00000 15 -20.3755 2.00000 16 -20.3619 2.00000 17 -20.3446 2.00000 18 -20.3311 2.00000 19 -20.3224 2.00000 20 -20.3055 2.00000 21 -20.2750 2.00000 22 -20.2172 2.00000 23 -20.2141 2.00000 24 -20.1949 2.00000 25 -20.1478 2.00000 26 -20.1100 2.00000 27 -20.1087 2.00000 28 -20.0697 2.00000 29 -19.8739 2.00000 30 -19.8642 2.00000 31 -19.8439 2.00000 32 -19.8422 2.00000 33 -19.8328 2.00000 34 -19.8200 2.00000 35 -19.8151 2.00000 36 -19.8042 2.00000 37 -19.7062 2.00000 38 -19.6912 2.00000 39 -19.6566 2.00000 40 -19.6447 2.00000 41 -10.1422 2.00000 42 -10.0957 2.00000 43 -10.0603 2.00000 44 -10.0049 2.00000 45 -8.9100 2.00000 46 -8.8932 2.00000 47 -8.7767 2.00000 48 -8.7654 2.00000 49 -8.7583 2.00000 50 -8.6799 2.00000 51 -8.6409 2.00000 52 -8.6192 2.00000 53 -8.5937 2.00000 54 -8.5573 2.00000 55 -8.5269 2.00000 56 -8.5218 2.00000 57 -8.4566 2.00000 58 -8.4296 2.00000 59 -8.3984 2.00000 60 -8.3803 2.00000 61 -8.3589 2.00000 62 -8.3395 2.00000 63 -8.2695 2.00000 64 -8.1992 2.00000 65 -8.1211 2.00000 66 -8.0685 2.00000 67 -8.0540 2.00000 68 -8.0115 2.00000 69 -7.1751 2.00000 70 -7.1704 2.00000 71 -7.0839 2.00000 72 -7.0679 2.00000 73 -6.9791 2.00000 74 -6.9555 2.00000 75 -6.9268 2.00000 76 -6.8978 2.00000 77 -6.7941 2.00000 78 -6.7735 2.00000 79 -6.7275 2.00000 80 -6.7136 2.00000 81 -6.4869 2.00000 82 -6.4838 2.00000 83 -6.2725 2.00000 84 -6.2613 2.00000 85 -5.6437 2.00000 86 -5.6360 2.00000 87 -5.4829 2.00000 88 -5.3605 2.00000 89 -5.3367 2.00000 90 -5.3166 2.00000 91 -5.2060 2.00000 92 -5.1875 2.00000 93 -5.1382 2.00000 94 -5.0517 2.00000 95 -4.9531 2.00000 96 -4.9163 2.00000 97 -4.8763 2.00000 98 -4.8533 2.00000 99 -4.7895 2.00000 100 -4.7809 2.00000 101 -4.7020 2.00000 102 -4.6815 2.00000 103 -4.6527 2.00000 104 -4.6108 2.00000 105 -4.0492 2.00000 106 -4.0309 2.00000 107 -3.9742 2.00000 108 -3.9437 2.00000 109 -3.9233 2.00000 110 -3.8754 2.00000 111 -3.8549 2.00000 112 -3.8281 2.00000 113 -3.7514 2.00000 114 -3.6803 2.00000 115 -3.6559 2.00000 116 -3.6341 2.00000 117 -3.6253 2.00000 118 -3.6029 2.00000 119 -3.5532 2.00000 120 -3.5329 2.00000 121 -3.4941 2.00000 122 -3.4722 2.00000 123 -3.4453 2.00000 124 -3.4283 2.00000 125 -3.4132 2.00000 126 -3.4077 2.00000 127 -3.1745 2.00000 128 -3.1661 2.00000 129 -3.0137 2.00000 130 -3.0077 2.00000 131 -2.8081 2.00000 132 -2.7918 2.00000 133 -2.7349 2.00000 134 -2.6645 2.00000 135 -2.6221 2.00000 136 -2.6033 2.00000 137 -2.5690 2.00000 138 -2.5517 2.00000 139 -2.5071 2.00000 140 -2.4760 2.00000 141 -2.4251 2.00000 142 -2.4063 2.00000 143 -2.3941 2.00000 144 -2.3608 2.00000 145 -2.1988 2.00000 146 -2.1690 2.00000 147 -2.0508 2.00000 148 -1.9375 2.00000 149 -1.8458 2.00000 150 -1.8365 2.00000 151 -1.8083 2.00000 152 -1.7959 2.00000 153 -1.7576 2.00000 154 -1.7448 2.00000 155 -1.7410 2.00000 156 -1.7296 2.00000 157 -1.6729 2.00000 158 -1.6594 2.00000 159 -1.6291 2.00000 160 -1.6175 2.00000 161 4.3130 0.00000 162 4.5677 0.00000 163 4.7609 0.00000 164 5.3658 0.00000 165 5.7060 0.00000 166 5.9237 0.00000 167 6.0590 0.00000 168 6.1476 0.00000 169 6.4863 0.00000 170 6.5342 0.00000 171 6.6707 0.00000 172 6.7203 0.00000 173 6.9671 0.00000 174 7.0149 0.00000 175 7.1111 0.00000 176 7.2546 0.00000 177 7.2797 0.00000 178 7.3067 0.00000 179 7.4083 0.00000 180 7.4526 0.00000 181 7.4763 0.00000 182 7.4819 0.00000 183 7.5998 0.00000 184 7.6557 0.00000 185 7.7110 0.00000 186 7.7883 0.00000 187 7.8317 0.00000 188 7.8407 0.00000 189 7.9039 0.00000 190 8.0118 0.00000 191 8.0483 0.00000 192 8.0882 0.00000 193 8.1352 0.00000 194 8.2404 0.00000 195 8.3770 0.00000 196 8.4588 0.00000 197 8.4853 0.00000 198 8.5511 0.00000 199 8.6547 0.00000 200 8.6992 0.00000 201 8.8748 0.00000 202 8.9582 0.00000 203 8.9779 0.00000 204 9.0129 0.00000 205 9.1360 0.00000 206 9.2081 0.00000 207 9.2465 0.00000 208 9.3134 0.00000 209 9.4050 0.00000 210 9.5102 0.00000 211 9.5906 0.00000 212 9.7370 0.00000 213 9.7446 0.00000 214 9.8173 0.00000 215 9.8404 0.00000 216 9.8882 0.00000 217 10.0215 0.00000 218 10.0419 0.00000 219 10.1455 0.00000 220 10.1602 0.00000 221 10.2469 0.00000 222 10.2907 0.00000 223 10.3532 0.00000 224 10.3645 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.0904 2.00000 2 -24.0897 2.00000 3 -24.0892 2.00000 4 -24.0885 2.00000 5 -20.8505 2.00000 6 -20.8500 2.00000 7 -20.7158 2.00000 8 -20.7152 2.00000 9 -20.5422 2.00000 10 -20.5173 2.00000 11 -20.5096 2.00000 12 -20.4658 2.00000 13 -20.4451 2.00000 14 -20.4148 2.00000 15 -20.3789 2.00000 16 -20.3559 2.00000 17 -20.3449 2.00000 18 -20.3341 2.00000 19 -20.3208 2.00000 20 -20.3086 2.00000 21 -20.2842 2.00000 22 -20.2672 2.00000 23 -20.2152 2.00000 24 -20.2101 2.00000 25 -20.1214 2.00000 26 -20.1182 2.00000 27 -20.0945 2.00000 28 -20.0932 2.00000 29 -19.8577 2.00000 30 -19.8529 2.00000 31 -19.8515 2.00000 32 -19.8475 2.00000 33 -19.8218 2.00000 34 -19.8201 2.00000 35 -19.8041 2.00000 36 -19.8015 2.00000 37 -19.6574 2.00000 38 -19.6572 2.00000 39 -19.6533 2.00000 40 -19.6530 2.00000 41 -10.1549 2.00000 42 -10.1488 2.00000 43 -10.1014 2.00000 44 -10.0942 2.00000 45 -8.8873 2.00000 46 -8.8521 2.00000 47 -8.8078 2.00000 48 -8.7391 2.00000 49 -8.7103 2.00000 50 -8.7014 2.00000 51 -8.6286 2.00000 52 -8.6127 2.00000 53 -8.5995 2.00000 54 -8.5543 2.00000 55 -8.5424 2.00000 56 -8.5127 2.00000 57 -8.4813 2.00000 58 -8.4169 2.00000 59 -8.4162 2.00000 60 -8.3877 2.00000 61 -8.3228 2.00000 62 -8.2966 2.00000 63 -8.2824 2.00000 64 -8.2680 2.00000 65 -8.0031 2.00000 66 -7.9967 2.00000 67 -7.9319 2.00000 68 -7.9239 2.00000 69 -7.2245 2.00000 70 -7.2153 2.00000 71 -7.1577 2.00000 72 -7.1347 2.00000 73 -6.9077 2.00000 74 -6.8867 2.00000 75 -6.8822 2.00000 76 -6.8579 2.00000 77 -6.8491 2.00000 78 -6.7822 2.00000 79 -6.6938 2.00000 80 -6.6631 2.00000 81 -6.5234 2.00000 82 -6.5200 2.00000 83 -6.2810 2.00000 84 -6.2797 2.00000 85 -5.6309 2.00000 86 -5.6262 2.00000 87 -5.4734 2.00000 88 -5.4612 2.00000 89 -5.2802 2.00000 90 -5.2513 2.00000 91 -5.2429 2.00000 92 -5.2334 2.00000 93 -5.1090 2.00000 94 -5.0949 2.00000 95 -4.9885 2.00000 96 -4.9343 2.00000 97 -4.8975 2.00000 98 -4.8266 2.00000 99 -4.8172 2.00000 100 -4.7781 2.00000 101 -4.7145 2.00000 102 -4.7047 2.00000 103 -4.5918 2.00000 104 -4.5852 2.00000 105 -4.1076 2.00000 106 -4.0614 2.00000 107 -4.0222 2.00000 108 -3.9395 2.00000 109 -3.9346 2.00000 110 -3.9109 2.00000 111 -3.8586 2.00000 112 -3.8386 2.00000 113 -3.7918 2.00000 114 -3.7450 2.00000 115 -3.6774 2.00000 116 -3.6548 2.00000 117 -3.5993 2.00000 118 -3.5673 2.00000 119 -3.5462 2.00000 120 -3.5094 2.00000 121 -3.5082 2.00000 122 -3.4784 2.00000 123 -3.4737 2.00000 124 -3.4275 2.00000 125 -3.3780 2.00000 126 -3.3401 2.00000 127 -3.1857 2.00000 128 -3.1702 2.00000 129 -2.9868 2.00000 130 -2.9854 2.00000 131 -2.8337 2.00000 132 -2.8248 2.00000 133 -2.7275 2.00000 134 -2.7176 2.00000 135 -2.6000 2.00000 136 -2.5900 2.00000 137 -2.5687 2.00000 138 -2.5379 2.00000 139 -2.4778 2.00000 140 -2.4607 2.00000 141 -2.4238 2.00000 142 -2.4146 2.00000 143 -2.3929 2.00000 144 -2.3861 2.00000 145 -2.2337 2.00000 146 -2.2167 2.00000 147 -1.9805 2.00000 148 -1.9765 2.00000 149 -1.8693 2.00000 150 -1.8492 2.00000 151 -1.8098 2.00000 152 -1.8054 2.00000 153 -1.7607 2.00000 154 -1.7451 2.00000 155 -1.7440 2.00000 156 -1.7243 2.00000 157 -1.6605 2.00000 158 -1.6373 2.00000 159 -1.6363 2.00000 160 -1.6186 2.00000 161 4.6337 0.00000 162 4.9283 0.00000 163 5.0065 0.00000 164 5.7169 0.00000 165 5.8508 0.00000 166 6.0328 0.00000 167 6.1516 0.00000 168 6.2233 0.00000 169 6.4389 0.00000 170 6.5561 0.00000 171 6.5778 0.00000 172 6.6017 0.00000 173 6.6798 0.00000 174 6.7519 0.00000 175 6.9258 0.00000 176 6.9268 0.00000 177 7.0327 0.00000 178 7.1786 0.00000 179 7.3236 0.00000 180 7.3597 0.00000 181 7.4173 0.00000 182 7.4443 0.00000 183 7.4853 0.00000 184 7.5587 0.00000 185 7.6408 0.00000 186 7.6410 0.00000 187 7.6939 0.00000 188 7.7304 0.00000 189 7.7988 0.00000 190 7.8659 0.00000 191 8.0949 0.00000 192 8.1130 0.00000 193 8.1677 0.00000 194 8.2217 0.00000 195 8.2854 0.00000 196 8.3495 0.00000 197 8.4824 0.00000 198 8.5719 0.00000 199 8.5870 0.00000 200 8.8802 0.00000 201 8.9747 0.00000 202 9.0632 0.00000 203 9.1341 0.00000 204 9.1691 0.00000 205 9.2458 0.00000 206 9.3297 0.00000 207 9.4514 0.00000 208 9.5205 0.00000 209 9.5785 0.00000 210 9.6145 0.00000 211 9.6646 0.00000 212 9.7606 0.00000 213 9.8135 0.00000 214 9.8211 0.00000 215 9.9156 0.00000 216 9.9195 0.00000 217 10.0266 0.00000 218 10.1212 0.00000 219 10.1487 0.00000 220 10.2372 0.00000 221 10.2401 0.00000 222 10.2635 0.00000 223 10.3245 0.00000 224 10.3858 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.0934 2.00000 2 -24.0927 2.00000 3 -24.0918 2.00000 4 -24.0910 2.00000 5 -20.8765 2.00000 6 -20.8760 2.00000 7 -20.6917 2.00000 8 -20.6892 2.00000 9 -20.5389 2.00000 10 -20.5365 2.00000 11 -20.4571 2.00000 12 -20.4537 2.00000 13 -20.4030 2.00000 14 -20.3953 2.00000 15 -20.3575 2.00000 16 -20.3521 2.00000 17 -20.3403 2.00000 18 -20.3284 2.00000 19 -20.3066 2.00000 20 -20.3051 2.00000 21 -20.2669 2.00000 22 -20.2297 2.00000 23 -20.2159 2.00000 24 -20.2094 2.00000 25 -20.1328 2.00000 26 -20.1151 2.00000 27 -20.0807 2.00000 28 -20.0603 2.00000 29 -19.8793 2.00000 30 -19.8701 2.00000 31 -19.8558 2.00000 32 -19.8488 2.00000 33 -19.8390 2.00000 34 -19.8310 2.00000 35 -19.8232 2.00000 36 -19.8199 2.00000 37 -19.7194 2.00000 38 -19.7025 2.00000 39 -19.6859 2.00000 40 -19.6687 2.00000 41 -10.0647 2.00000 42 -10.0148 2.00000 43 -9.9980 2.00000 44 -9.9418 2.00000 45 -8.9335 2.00000 46 -8.9086 2.00000 47 -8.8054 2.00000 48 -8.7917 2.00000 49 -8.7578 2.00000 50 -8.6997 2.00000 51 -8.6614 2.00000 52 -8.6469 2.00000 53 -8.6247 2.00000 54 -8.6133 2.00000 55 -8.5232 2.00000 56 -8.5122 2.00000 57 -8.4667 2.00000 58 -8.4323 2.00000 59 -8.4195 2.00000 60 -8.4164 2.00000 61 -8.3335 2.00000 62 -8.3079 2.00000 63 -8.2620 2.00000 64 -8.2214 2.00000 65 -8.1194 2.00000 66 -8.1048 2.00000 67 -8.0548 2.00000 68 -8.0466 2.00000 69 -7.2452 2.00000 70 -7.2046 2.00000 71 -7.1057 2.00000 72 -7.0720 2.00000 73 -7.0573 2.00000 74 -7.0049 2.00000 75 -6.9417 2.00000 76 -6.8540 2.00000 77 -6.8336 2.00000 78 -6.8010 2.00000 79 -6.7598 2.00000 80 -6.7149 2.00000 81 -6.4025 2.00000 82 -6.3993 2.00000 83 -6.2517 2.00000 84 -6.2414 2.00000 85 -5.6361 2.00000 86 -5.6150 2.00000 87 -5.4560 2.00000 88 -5.4426 2.00000 89 -5.3993 2.00000 90 -5.3202 2.00000 91 -5.1861 2.00000 92 -5.1573 2.00000 93 -5.1018 2.00000 94 -5.0752 2.00000 95 -4.9605 2.00000 96 -4.9446 2.00000 97 -4.9097 2.00000 98 -4.8157 2.00000 99 -4.8020 2.00000 100 -4.7365 2.00000 101 -4.7150 2.00000 102 -4.6943 2.00000 103 -4.6251 2.00000 104 -4.6132 2.00000 105 -3.9854 2.00000 106 -3.9417 2.00000 107 -3.9373 2.00000 108 -3.8987 2.00000 109 -3.8769 2.00000 110 -3.8644 2.00000 111 -3.8264 2.00000 112 -3.8244 2.00000 113 -3.7323 2.00000 114 -3.7033 2.00000 115 -3.6342 2.00000 116 -3.6118 2.00000 117 -3.5846 2.00000 118 -3.5617 2.00000 119 -3.5576 2.00000 120 -3.5303 2.00000 121 -3.4883 2.00000 122 -3.4818 2.00000 123 -3.4520 2.00000 124 -3.4425 2.00000 125 -3.4127 2.00000 126 -3.4017 2.00000 127 -3.2324 2.00000 128 -3.2242 2.00000 129 -3.0356 2.00000 130 -3.0254 2.00000 131 -2.7821 2.00000 132 -2.7682 2.00000 133 -2.7012 2.00000 134 -2.6716 2.00000 135 -2.6368 2.00000 136 -2.6035 2.00000 137 -2.5650 2.00000 138 -2.5489 2.00000 139 -2.5100 2.00000 140 -2.4794 2.00000 141 -2.4168 2.00000 142 -2.4122 2.00000 143 -2.3686 2.00000 144 -2.3556 2.00000 145 -2.1917 2.00000 146 -2.1642 2.00000 147 -2.0280 2.00000 148 -1.9548 2.00000 149 -1.8124 2.00000 150 -1.8015 2.00000 151 -1.8012 2.00000 152 -1.7880 2.00000 153 -1.7582 2.00000 154 -1.7476 2.00000 155 -1.7400 2.00000 156 -1.7285 2.00000 157 -1.6987 2.00000 158 -1.6781 2.00000 159 -1.6357 2.00000 160 -1.6177 2.00000 161 3.9573 0.00000 162 4.2383 0.00000 163 4.4504 0.00000 164 5.0959 0.00000 165 5.5033 0.00000 166 6.0722 0.00000 167 6.3182 0.00000 168 6.4591 0.00000 169 6.6160 0.00000 170 6.6807 0.00000 171 6.7343 0.00000 172 6.8384 0.00000 173 6.9443 0.00000 174 7.0379 0.00000 175 7.1283 0.00000 176 7.1764 0.00000 177 7.2102 0.00000 178 7.2659 0.00000 179 7.3444 0.00000 180 7.4331 0.00000 181 7.5774 0.00000 182 7.6255 0.00000 183 7.6335 0.00000 184 7.7078 0.00000 185 7.7292 0.00000 186 7.8273 0.00000 187 7.8880 0.00000 188 7.8929 0.00000 189 7.9537 0.00000 190 8.0370 0.00000 191 8.1169 0.00000 192 8.1898 0.00000 193 8.2292 0.00000 194 8.3610 0.00000 195 8.3968 0.00000 196 8.4441 0.00000 197 8.4881 0.00000 198 8.5542 0.00000 199 8.6675 0.00000 200 8.7020 0.00000 201 8.8365 0.00000 202 8.8744 0.00000 203 8.9620 0.00000 204 9.0286 0.00000 205 9.0961 0.00000 206 9.1825 0.00000 207 9.2312 0.00000 208 9.2891 0.00000 209 9.3474 0.00000 210 9.4883 0.00000 211 9.5368 0.00000 212 9.6338 0.00000 213 9.7288 0.00000 214 9.8010 0.00000 215 9.8354 0.00000 216 9.8740 0.00000 217 10.0401 0.00000 218 10.0559 0.00000 219 10.0821 0.00000 220 10.0845 0.00000 221 10.1975 0.00000 222 10.2300 0.00000 223 10.2936 0.00000 224 10.3648 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.0894 2.00000 2 -24.0891 2.00000 3 -24.0882 2.00000 4 -24.0877 2.00000 5 -20.8431 2.00000 6 -20.8430 2.00000 7 -20.7317 2.00000 8 -20.7311 2.00000 9 -20.5154 2.00000 10 -20.5100 2.00000 11 -20.4899 2.00000 12 -20.4756 2.00000 13 -20.4137 2.00000 14 -20.4059 2.00000 15 -20.3765 2.00000 16 -20.3638 2.00000 17 -20.3580 2.00000 18 -20.3296 2.00000 19 -20.3066 2.00000 20 -20.2947 2.00000 21 -20.2760 2.00000 22 -20.2590 2.00000 23 -20.2510 2.00000 24 -20.2385 2.00000 25 -20.1487 2.00000 26 -20.1387 2.00000 27 -20.1028 2.00000 28 -20.0939 2.00000 29 -19.8674 2.00000 30 -19.8621 2.00000 31 -19.8539 2.00000 32 -19.8382 2.00000 33 -19.8350 2.00000 34 -19.8174 2.00000 35 -19.8111 2.00000 36 -19.8005 2.00000 37 -19.6639 2.00000 38 -19.6534 2.00000 39 -19.6415 2.00000 40 -19.6262 2.00000 41 -10.1726 2.00000 42 -10.1201 2.00000 43 -10.0863 2.00000 44 -10.0281 2.00000 45 -8.8597 2.00000 46 -8.8425 2.00000 47 -8.7672 2.00000 48 -8.7557 2.00000 49 -8.7228 2.00000 50 -8.7057 2.00000 51 -8.6759 2.00000 52 -8.6329 2.00000 53 -8.5966 2.00000 54 -8.5797 2.00000 55 -8.5464 2.00000 56 -8.4694 2.00000 57 -8.4554 2.00000 58 -8.4101 2.00000 59 -8.3680 2.00000 60 -8.3466 2.00000 61 -8.3038 2.00000 62 -8.2646 2.00000 63 -8.2259 2.00000 64 -8.1701 2.00000 65 -8.0456 2.00000 66 -8.0122 2.00000 67 -7.9872 2.00000 68 -7.9616 2.00000 69 -7.2297 2.00000 70 -7.1777 2.00000 71 -7.1376 2.00000 72 -7.1296 2.00000 73 -7.0876 2.00000 74 -7.0487 2.00000 75 -6.9414 2.00000 76 -6.9206 2.00000 77 -6.7934 2.00000 78 -6.7739 2.00000 79 -6.7383 2.00000 80 -6.7003 2.00000 81 -6.4361 2.00000 82 -6.4341 2.00000 83 -6.2619 2.00000 84 -6.2475 2.00000 85 -5.5795 2.00000 86 -5.5704 2.00000 87 -5.4802 2.00000 88 -5.4095 2.00000 89 -5.3897 2.00000 90 -5.3716 2.00000 91 -5.2378 2.00000 92 -5.2179 2.00000 93 -5.1512 2.00000 94 -5.1231 2.00000 95 -5.0831 2.00000 96 -5.0064 2.00000 97 -4.9874 2.00000 98 -4.9330 2.00000 99 -4.8686 2.00000 100 -4.8124 2.00000 101 -4.7093 2.00000 102 -4.6625 2.00000 103 -4.6275 2.00000 104 -4.5870 2.00000 105 -3.9879 2.00000 106 -3.9784 2.00000 107 -3.9627 2.00000 108 -3.9341 2.00000 109 -3.9019 2.00000 110 -3.8624 2.00000 111 -3.8565 2.00000 112 -3.8163 2.00000 113 -3.7618 2.00000 114 -3.6552 2.00000 115 -3.6439 2.00000 116 -3.6133 2.00000 117 -3.5993 2.00000 118 -3.5793 2.00000 119 -3.5491 2.00000 120 -3.5359 2.00000 121 -3.4917 2.00000 122 -3.4748 2.00000 123 -3.4511 2.00000 124 -3.4476 2.00000 125 -3.3715 2.00000 126 -3.3627 2.00000 127 -3.1546 2.00000 128 -3.1458 2.00000 129 -2.9522 2.00000 130 -2.9200 2.00000 131 -2.8486 2.00000 132 -2.8299 2.00000 133 -2.7800 2.00000 134 -2.6770 2.00000 135 -2.6505 2.00000 136 -2.6048 2.00000 137 -2.5696 2.00000 138 -2.5570 2.00000 139 -2.5302 2.00000 140 -2.5096 2.00000 141 -2.4749 2.00000 142 -2.4102 2.00000 143 -2.3838 2.00000 144 -2.3781 2.00000 145 -2.2329 2.00000 146 -2.1858 2.00000 147 -2.0265 2.00000 148 -1.9567 2.00000 149 -1.8099 2.00000 150 -1.8070 2.00000 151 -1.7866 2.00000 152 -1.7778 2.00000 153 -1.7565 2.00000 154 -1.7454 2.00000 155 -1.7268 2.00000 156 -1.7201 2.00000 157 -1.7009 2.00000 158 -1.6838 2.00000 159 -1.6469 2.00000 160 -1.6301 2.00000 161 4.6904 0.00000 162 4.8312 0.00000 163 5.1288 0.00000 164 5.4724 0.00000 165 5.9152 0.00000 166 6.0596 0.00000 167 6.1392 0.00000 168 6.2625 0.00000 169 6.4144 0.00000 170 6.4687 0.00000 171 6.6025 0.00000 172 6.7642 0.00000 173 6.8235 0.00000 174 6.8505 0.00000 175 6.9917 0.00000 176 7.0523 0.00000 177 7.1708 0.00000 178 7.2027 0.00000 179 7.2406 0.00000 180 7.3056 0.00000 181 7.3510 0.00000 182 7.3973 0.00000 183 7.4352 0.00000 184 7.4733 0.00000 185 7.6037 0.00000 186 7.6309 0.00000 187 7.6604 0.00000 188 7.7923 0.00000 189 7.8905 0.00000 190 7.9210 0.00000 191 7.9601 0.00000 192 8.0120 0.00000 193 8.0654 0.00000 194 8.1632 0.00000 195 8.2143 0.00000 196 8.2644 0.00000 197 8.3779 0.00000 198 8.4871 0.00000 199 8.5236 0.00000 200 8.5471 0.00000 201 8.7741 0.00000 202 8.8465 0.00000 203 8.8696 0.00000 204 9.0500 0.00000 205 9.2128 0.00000 206 9.2191 0.00000 207 9.3728 0.00000 208 9.3990 0.00000 209 9.5078 0.00000 210 9.5246 0.00000 211 9.6631 0.00000 212 9.7025 0.00000 213 9.7638 0.00000 214 9.8947 0.00000 215 9.9133 0.00000 216 9.9778 0.00000 217 10.0653 0.00000 218 10.1067 0.00000 219 10.1160 0.00000 220 10.1991 0.00000 221 10.2833 0.00000 222 10.3276 0.00000 223 10.3719 0.00000 224 10.4809 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.0873 2.00000 2 -24.0867 2.00000 3 -24.0864 2.00000 4 -24.0858 2.00000 5 -20.8066 2.00000 6 -20.8063 2.00000 7 -20.7746 2.00000 8 -20.7743 2.00000 9 -20.5101 2.00000 10 -20.5088 2.00000 11 -20.4569 2.00000 12 -20.4528 2.00000 13 -20.4185 2.00000 14 -20.4132 2.00000 15 -20.3894 2.00000 16 -20.3783 2.00000 17 -20.3762 2.00000 18 -20.3647 2.00000 19 -20.3055 2.00000 20 -20.2798 2.00000 21 -20.2751 2.00000 22 -20.2686 2.00000 23 -20.2603 2.00000 24 -20.2578 2.00000 25 -20.1668 2.00000 26 -20.1662 2.00000 27 -20.1126 2.00000 28 -20.1079 2.00000 29 -19.8767 2.00000 30 -19.8589 2.00000 31 -19.8549 2.00000 32 -19.8369 2.00000 33 -19.8156 2.00000 34 -19.8141 2.00000 35 -19.7999 2.00000 36 -19.7962 2.00000 37 -19.6310 2.00000 38 -19.6296 2.00000 39 -19.6162 2.00000 40 -19.6150 2.00000 41 -10.2092 2.00000 42 -10.1767 2.00000 43 -10.1032 2.00000 44 -10.0644 2.00000 45 -8.8172 2.00000 46 -8.8121 2.00000 47 -8.7612 2.00000 48 -8.7401 2.00000 49 -8.6868 2.00000 50 -8.6492 2.00000 51 -8.6275 2.00000 52 -8.6056 2.00000 53 -8.5917 2.00000 54 -8.5866 2.00000 55 -8.5598 2.00000 56 -8.5418 2.00000 57 -8.4456 2.00000 58 -8.4073 2.00000 59 -8.3776 2.00000 60 -8.3386 2.00000 61 -8.3039 2.00000 62 -8.1906 2.00000 63 -8.1878 2.00000 64 -8.1337 2.00000 65 -7.9902 2.00000 66 -7.9588 2.00000 67 -7.8895 2.00000 68 -7.8792 2.00000 69 -7.2673 2.00000 70 -7.2534 2.00000 71 -7.1972 2.00000 72 -7.1887 2.00000 73 -7.1760 2.00000 74 -7.1678 2.00000 75 -6.9750 2.00000 76 -6.9664 2.00000 77 -6.7431 2.00000 78 -6.7155 2.00000 79 -6.6477 2.00000 80 -6.6321 2.00000 81 -6.4131 2.00000 82 -6.3991 2.00000 83 -6.2471 2.00000 84 -6.2459 2.00000 85 -5.5286 2.00000 86 -5.5163 2.00000 87 -5.4813 2.00000 88 -5.4753 2.00000 89 -5.4061 2.00000 90 -5.4011 2.00000 91 -5.3345 2.00000 92 -5.2902 2.00000 93 -5.1877 2.00000 94 -5.1572 2.00000 95 -5.1035 2.00000 96 -5.0782 2.00000 97 -5.0304 2.00000 98 -4.9768 2.00000 99 -4.9464 2.00000 100 -4.9076 2.00000 101 -4.7521 2.00000 102 -4.6565 2.00000 103 -4.5701 2.00000 104 -4.5424 2.00000 105 -4.0489 2.00000 106 -3.9928 2.00000 107 -3.9755 2.00000 108 -3.9231 2.00000 109 -3.8891 2.00000 110 -3.8512 2.00000 111 -3.8211 2.00000 112 -3.7954 2.00000 113 -3.6495 2.00000 114 -3.6423 2.00000 115 -3.6370 2.00000 116 -3.6280 2.00000 117 -3.6055 2.00000 118 -3.6015 2.00000 119 -3.5532 2.00000 120 -3.5379 2.00000 121 -3.4835 2.00000 122 -3.4582 2.00000 123 -3.4513 2.00000 124 -3.4470 2.00000 125 -3.3555 2.00000 126 -3.3536 2.00000 127 -3.1138 2.00000 128 -3.1120 2.00000 129 -2.9213 2.00000 130 -2.8956 2.00000 131 -2.8722 2.00000 132 -2.7846 2.00000 133 -2.7744 2.00000 134 -2.7511 2.00000 135 -2.6661 2.00000 136 -2.6229 2.00000 137 -2.5630 2.00000 138 -2.5433 2.00000 139 -2.5401 2.00000 140 -2.5285 2.00000 141 -2.5108 2.00000 142 -2.5032 2.00000 143 -2.3846 2.00000 144 -2.3667 2.00000 145 -2.2285 2.00000 146 -2.2057 2.00000 147 -1.9993 2.00000 148 -1.9914 2.00000 149 -1.8267 2.00000 150 -1.7832 2.00000 151 -1.7791 2.00000 152 -1.7463 2.00000 153 -1.7418 2.00000 154 -1.7343 2.00000 155 -1.7223 2.00000 156 -1.7207 2.00000 157 -1.7178 2.00000 158 -1.6934 2.00000 159 -1.6637 2.00000 160 -1.6392 2.00000 161 5.4453 0.00000 162 5.5048 0.00000 163 5.5708 0.00000 164 5.6904 0.00000 165 5.8842 0.00000 166 5.9281 0.00000 167 5.9726 0.00000 168 6.1797 0.00000 169 6.3064 0.00000 170 6.4369 0.00000 171 6.5245 0.00000 172 6.6122 0.00000 173 6.7157 0.00000 174 6.8515 0.00000 175 6.8708 0.00000 176 6.9107 0.00000 177 7.0413 0.00000 178 7.1046 0.00000 179 7.1243 0.00000 180 7.2427 0.00000 181 7.3000 0.00000 182 7.3186 0.00000 183 7.3466 0.00000 184 7.3774 0.00000 185 7.4149 0.00000 186 7.5120 0.00000 187 7.5781 0.00000 188 7.5893 0.00000 189 7.6392 0.00000 190 7.7492 0.00000 191 7.7553 0.00000 192 7.8176 0.00000 193 8.0697 0.00000 194 8.1624 0.00000 195 8.1755 0.00000 196 8.1949 0.00000 197 8.2247 0.00000 198 8.3368 0.00000 199 8.4913 0.00000 200 8.5024 0.00000 201 8.5276 0.00000 202 8.8568 0.00000 203 8.8629 0.00000 204 9.0956 0.00000 205 9.1315 0.00000 206 9.2323 0.00000 207 9.4815 0.00000 208 9.5629 0.00000 209 9.6006 0.00000 210 9.6104 0.00000 211 9.6544 0.00000 212 9.7504 0.00000 213 9.9505 0.00000 214 9.9708 0.00000 215 10.0693 0.00000 216 10.1060 0.00000 217 10.1157 0.00000 218 10.2452 0.00000 219 10.3150 0.00000 220 10.3780 0.00000 221 10.4539 0.00000 222 10.4613 0.00000 223 10.6028 0.00000 224 10.6574 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.0896 2.00000 2 -24.0892 2.00000 3 -24.0885 2.00000 4 -24.0876 2.00000 5 -20.8439 2.00000 6 -20.8434 2.00000 7 -20.7286 2.00000 8 -20.7271 2.00000 9 -20.5309 2.00000 10 -20.5140 2.00000 11 -20.4861 2.00000 12 -20.4759 2.00000 13 -20.4434 2.00000 14 -20.4214 2.00000 15 -20.3854 2.00000 16 -20.3628 2.00000 17 -20.3501 2.00000 18 -20.3244 2.00000 19 -20.3168 2.00000 20 -20.3060 2.00000 21 -20.2814 2.00000 22 -20.2480 2.00000 23 -20.2380 2.00000 24 -20.2220 2.00000 25 -20.1407 2.00000 26 -20.1167 2.00000 27 -20.1118 2.00000 28 -20.0921 2.00000 29 -19.8687 2.00000 30 -19.8580 2.00000 31 -19.8489 2.00000 32 -19.8357 2.00000 33 -19.8312 2.00000 34 -19.8147 2.00000 35 -19.8093 2.00000 36 -19.7945 2.00000 37 -19.6696 2.00000 38 -19.6637 2.00000 39 -19.6311 2.00000 40 -19.6218 2.00000 41 -10.1992 2.00000 42 -10.1366 2.00000 43 -10.1201 2.00000 44 -10.0509 2.00000 45 -8.8657 2.00000 46 -8.8279 2.00000 47 -8.7962 2.00000 48 -8.7499 2.00000 49 -8.7264 2.00000 50 -8.6980 2.00000 51 -8.6678 2.00000 52 -8.6280 2.00000 53 -8.5971 2.00000 54 -8.5681 2.00000 55 -8.5373 2.00000 56 -8.4729 2.00000 57 -8.4498 2.00000 58 -8.4169 2.00000 59 -8.3733 2.00000 60 -8.3495 2.00000 61 -8.3198 2.00000 62 -8.2848 2.00000 63 -8.2701 2.00000 64 -8.2183 2.00000 65 -8.0662 2.00000 66 -8.0069 2.00000 67 -7.9613 2.00000 68 -7.9207 2.00000 69 -7.1832 2.00000 70 -7.1443 2.00000 71 -7.0976 2.00000 72 -7.0512 2.00000 73 -7.0239 2.00000 74 -6.9840 2.00000 75 -6.9649 2.00000 76 -6.8956 2.00000 77 -6.8323 2.00000 78 -6.7663 2.00000 79 -6.7283 2.00000 80 -6.6725 2.00000 81 -6.4932 2.00000 82 -6.4917 2.00000 83 -6.2819 2.00000 84 -6.2690 2.00000 85 -5.6227 2.00000 86 -5.6103 2.00000 87 -5.5151 2.00000 88 -5.3893 2.00000 89 -5.3322 2.00000 90 -5.3153 2.00000 91 -5.2239 2.00000 92 -5.2015 2.00000 93 -5.1607 2.00000 94 -5.1002 2.00000 95 -4.9999 2.00000 96 -4.9682 2.00000 97 -4.9528 2.00000 98 -4.8821 2.00000 99 -4.8550 2.00000 100 -4.8019 2.00000 101 -4.7110 2.00000 102 -4.6868 2.00000 103 -4.6441 2.00000 104 -4.5572 2.00000 105 -4.0465 2.00000 106 -4.0329 2.00000 107 -3.9952 2.00000 108 -3.9668 2.00000 109 -3.9246 2.00000 110 -3.8964 2.00000 111 -3.8640 2.00000 112 -3.8412 2.00000 113 -3.8095 2.00000 114 -3.6793 2.00000 115 -3.6572 2.00000 116 -3.6275 2.00000 117 -3.6006 2.00000 118 -3.5904 2.00000 119 -3.5433 2.00000 120 -3.5166 2.00000 121 -3.4992 2.00000 122 -3.4721 2.00000 123 -3.4539 2.00000 124 -3.4516 2.00000 125 -3.3867 2.00000 126 -3.3634 2.00000 127 -3.1258 2.00000 128 -3.1198 2.00000 129 -2.9880 2.00000 130 -2.9288 2.00000 131 -2.8543 2.00000 132 -2.8281 2.00000 133 -2.8100 2.00000 134 -2.6441 2.00000 135 -2.6210 2.00000 136 -2.5836 2.00000 137 -2.5651 2.00000 138 -2.5546 2.00000 139 -2.5283 2.00000 140 -2.5048 2.00000 141 -2.4870 2.00000 142 -2.4123 2.00000 143 -2.3829 2.00000 144 -2.3698 2.00000 145 -2.2301 2.00000 146 -2.1790 2.00000 147 -2.0518 2.00000 148 -1.9395 2.00000 149 -1.8429 2.00000 150 -1.8331 2.00000 151 -1.8047 2.00000 152 -1.7896 2.00000 153 -1.7632 2.00000 154 -1.7476 2.00000 155 -1.7330 2.00000 156 -1.7147 2.00000 157 -1.6738 2.00000 158 -1.6578 2.00000 159 -1.6386 2.00000 160 -1.6239 2.00000 161 4.9399 0.00000 162 5.0689 0.00000 163 5.3195 0.00000 164 5.5451 0.00000 165 5.6489 0.00000 166 5.7454 0.00000 167 5.9233 0.00000 168 6.1296 0.00000 169 6.2987 0.00000 170 6.4529 0.00000 171 6.4599 0.00000 172 6.8288 0.00000 173 6.8668 0.00000 174 6.8842 0.00000 175 7.0017 0.00000 176 7.0690 0.00000 177 7.1346 0.00000 178 7.2198 0.00000 179 7.3047 0.00000 180 7.3318 0.00000 181 7.3853 0.00000 182 7.4025 0.00000 183 7.4425 0.00000 184 7.5380 0.00000 185 7.6376 0.00000 186 7.6893 0.00000 187 7.7449 0.00000 188 7.8003 0.00000 189 7.8897 0.00000 190 7.9288 0.00000 191 7.9784 0.00000 192 8.0453 0.00000 193 8.1211 0.00000 194 8.2159 0.00000 195 8.3026 0.00000 196 8.3945 0.00000 197 8.4632 0.00000 198 8.5429 0.00000 199 8.5785 0.00000 200 8.7295 0.00000 201 8.8519 0.00000 202 8.9509 0.00000 203 8.9816 0.00000 204 9.0040 0.00000 205 9.1267 0.00000 206 9.1945 0.00000 207 9.3281 0.00000 208 9.3830 0.00000 209 9.4497 0.00000 210 9.5553 0.00000 211 9.5834 0.00000 212 9.5983 0.00000 213 9.6837 0.00000 214 9.8067 0.00000 215 9.9423 0.00000 216 9.9929 0.00000 217 10.0464 0.00000 218 10.0769 0.00000 219 10.1555 0.00000 220 10.1792 0.00000 221 10.2460 0.00000 222 10.3017 0.00000 223 10.3849 0.00000 224 10.4426 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.995 9.593 0.000 -0.000 -0.000 0.000 -0.000 -0.000 9.593 30.542 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 7.063 0.001 -0.000 10.437 0.001 -0.001 -0.000 -0.000 0.001 7.063 0.001 0.001 10.437 0.001 -0.000 -0.000 -0.000 0.001 7.064 -0.001 0.001 10.438 0.000 0.000 10.437 0.001 -0.001 14.559 0.002 -0.001 -0.000 -0.000 0.001 10.437 0.001 0.002 14.559 0.002 -0.000 -0.000 -0.001 0.001 10.438 -0.001 0.002 14.560 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.932 -0.049 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.001 -0.001 0.005 0.003 -0.049 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.112 -0.000 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.113 0.001 0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.001 0.114 -0.000 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.013 0.000 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.047 -0.013 0.004 0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.014 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.017 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.017 0.033 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2737852 Edisp (eV): -5.55811 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 443.70033 443.70033 443.70033 Ewald -3580.42325 -3009.29110 -3708.19234 0.00000 0.00000 996.34650 Hartree 2630.40098 2874.61826 2658.97434 -0.00000 0.00000 403.24446 E(xc) -1473.10285 -1470.48749 -1473.81629 0.00030 0.00004 3.49176 Local -3529.19439 -4257.74303 -3481.41703 0.00300 -0.00004 -1237.80016 n-local -849.28921 -851.18444 -852.97872 0.00036 0.00006 3.61201 augment 214.73976 209.19572 217.96835 -0.00073 -0.00020 -10.54263 Kinetic 6148.20339 6063.66649 6199.96879 0.00038 0.00007 -161.36118 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.73100 -7.71203 -7.92896 0.00000 0.00000 0.12793 ------------------------------------------------------------------------------------- Total -2.69623 -5.23728 -3.72152 0.00000 0.00000 -2.88131 in kB -4.85414 -9.42891 -6.70003 0.00000 0.00000 -5.18736 external pressure = -6.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 889.93 direct lattice vectors reciprocal lattice vectors 10.112850838 0.000000000 0.025740411 0.098845698 -0.137589811 0.015081193 5.056425419 3.633990014 0.012870205 0.000000000 0.275179622 0.000000000 -3.693232026 0.000000000 24.206315141 -0.000105110 0.000000000 0.041295497 length of vectors 10.112883597 6.226836041 24.486438195 0.170084892 0.275179622 0.041295630 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.244E-13 -.242E-13 -.683E-13 -.698E-16 -.468E-14 -.779E-13 -.284E-28 0.000E+00 -.202E-27 -.284E-12 -.217E-12 0.658E-11 -.593E-14 0.427E-13 0.429E-13 0.132E-13 -.250E-15 0.577E-13 -.101E-27 0.000E+00 0.000E+00 -.453E-12 0.838E-12 -.178E-11 0.624E-05 -.550E+00 -.119E-04 -.155E-11 0.360E+00 -.224E-11 0.131E-16 0.126E+00 0.195E-19 -.313E-07 -.750E-03 0.365E-06 -.624E-05 0.550E+00 0.119E-04 0.156E-11 -.360E+00 0.215E-11 -.125E-16 -.126E+00 -.200E-19 0.313E-07 0.750E-03 -.365E-06 -.120E+02 -.320E+01 -.230E+02 0.126E+02 0.284E+01 0.231E+02 -.395E+00 0.398E+00 -.271E+00 -.913E-02 -.509E-02 -.436E-02 0.120E+02 -.320E+01 0.230E+02 -.126E+02 0.284E+01 -.231E+02 0.395E+00 0.398E+00 0.271E+00 0.913E-02 -.509E-02 0.436E-02 0.120E+02 0.320E+01 0.230E+02 -.126E+02 -.284E+01 -.231E+02 0.395E+00 -.398E+00 0.271E+00 0.913E-02 0.509E-02 0.436E-02 -.120E+02 0.320E+01 -.230E+02 0.126E+02 -.284E+01 0.231E+02 -.395E+00 -.398E+00 -.271E+00 -.913E-02 0.509E-02 -.436E-02 0.144E+03 -.163E+03 -.606E+02 -.172E+03 0.193E+03 0.699E+02 0.283E+02 -.292E+02 -.921E+01 0.494E-01 -.414E-01 -.151E-01 -.144E+03 -.163E+03 0.606E+02 0.172E+03 0.193E+03 -.699E+02 -.283E+02 -.292E+02 0.921E+01 -.494E-01 -.414E-01 0.151E-01 -.144E+03 0.163E+03 0.606E+02 0.172E+03 -.193E+03 -.699E+02 -.283E+02 0.292E+02 0.921E+01 -.494E-01 0.414E-01 0.151E-01 0.144E+03 0.163E+03 -.606E+02 -.172E+03 -.193E+03 0.699E+02 0.283E+02 0.292E+02 -.921E+01 0.494E-01 0.414E-01 -.151E-01 -.169E+03 0.485E+01 -.170E+03 0.199E+03 -.589E+01 0.200E+03 -.306E+02 0.105E+01 -.301E+02 -.321E-01 -.157E-01 -.105E-01 0.169E+03 0.485E+01 0.170E+03 -.199E+03 -.589E+01 -.200E+03 0.306E+02 0.105E+01 0.301E+02 0.321E-01 -.157E-01 0.105E-01 0.169E+03 -.485E+01 0.170E+03 -.199E+03 0.589E+01 -.200E+03 0.306E+02 -.105E+01 0.301E+02 0.321E-01 0.157E-01 0.105E-01 -.169E+03 -.485E+01 -.170E+03 0.199E+03 0.589E+01 0.200E+03 -.306E+02 -.105E+01 -.301E+02 -.321E-01 0.157E-01 -.105E-01 -.113E+03 -.602E+02 0.207E+03 0.130E+03 0.690E+02 -.245E+03 -.168E+02 -.872E+01 0.378E+02 -.168E-02 0.429E-02 -.691E-02 0.113E+03 -.602E+02 -.207E+03 -.130E+03 0.690E+02 0.245E+03 0.168E+02 -.872E+01 -.378E+02 0.168E-02 0.429E-02 0.691E-02 0.113E+03 0.602E+02 -.207E+03 -.130E+03 -.690E+02 0.245E+03 0.168E+02 0.872E+01 -.378E+02 0.168E-02 -.429E-02 0.691E-02 -.113E+03 0.602E+02 0.207E+03 0.130E+03 -.690E+02 -.245E+03 -.168E+02 0.872E+01 0.378E+02 -.168E-02 -.429E-02 -.691E-02 0.105E+03 0.218E+03 -.123E+02 -.125E+03 -.256E+03 0.108E+02 0.202E+02 0.377E+02 0.144E+01 0.254E-01 0.457E-01 -.178E-01 -.105E+03 0.218E+03 0.123E+02 0.125E+03 -.256E+03 -.108E+02 -.202E+02 0.377E+02 -.144E+01 -.254E-01 0.457E-01 0.178E-01 -.105E+03 -.218E+03 0.123E+02 0.125E+03 0.256E+03 -.108E+02 -.202E+02 -.377E+02 -.144E+01 -.254E-01 -.457E-01 0.178E-01 0.105E+03 -.218E+03 -.123E+02 -.125E+03 0.256E+03 0.108E+02 0.202E+02 -.377E+02 0.144E+01 0.254E-01 -.457E-01 -.178E-01 -.314E+02 -.332E+02 0.348E+02 0.362E+02 0.203E+02 -.670E+02 -.464E+01 0.129E+02 0.323E+02 -.679E-02 0.262E-01 -.354E-01 0.314E+02 -.332E+02 -.348E+02 -.362E+02 0.203E+02 0.670E+02 0.464E+01 0.129E+02 -.323E+02 0.679E-02 0.262E-01 0.354E-01 0.314E+02 0.332E+02 -.348E+02 -.362E+02 -.203E+02 0.670E+02 0.464E+01 -.129E+02 -.323E+02 0.679E-02 -.262E-01 0.354E-01 -.314E+02 0.332E+02 0.348E+02 0.362E+02 -.203E+02 -.670E+02 -.464E+01 -.129E+02 0.323E+02 -.679E-02 -.262E-01 -.354E-01 0.394E+02 -.195E+02 -.100E+02 -.532E+02 0.501E+02 -.356E+00 0.139E+02 -.308E+02 0.105E+02 -.960E-02 0.836E-02 -.223E-01 -.394E+02 -.195E+02 0.100E+02 0.532E+02 0.501E+02 0.356E+00 -.139E+02 -.308E+02 -.105E+02 0.960E-02 0.836E-02 0.223E-01 -.394E+02 0.195E+02 0.100E+02 0.532E+02 -.501E+02 0.356E+00 -.139E+02 0.308E+02 -.105E+02 0.960E-02 -.836E-02 0.223E-01 0.394E+02 0.195E+02 -.100E+02 -.532E+02 -.501E+02 -.356E+00 0.139E+02 0.308E+02 0.105E+02 -.960E-02 -.836E-02 -.223E-01 0.858E+01 0.439E+02 -.314E+02 0.206E+02 -.627E+02 0.311E+02 -.293E+02 0.189E+02 0.280E+00 0.138E-01 0.238E-01 0.266E-01 -.858E+01 0.439E+02 0.314E+02 -.206E+02 -.627E+02 -.311E+02 0.293E+02 0.189E+02 -.280E+00 -.138E-01 0.238E-01 -.266E-01 -.858E+01 -.439E+02 0.314E+02 -.206E+02 0.627E+02 -.311E+02 0.293E+02 -.189E+02 -.280E+00 -.138E-01 -.238E-01 -.266E-01 0.858E+01 -.439E+02 -.314E+02 0.206E+02 0.627E+02 0.311E+02 -.293E+02 -.189E+02 0.280E+00 0.138E-01 -.238E-01 0.266E-01 0.929E+01 -.764E+01 0.453E+02 -.513E+01 -.115E+01 -.802E+02 -.431E+01 0.882E+01 0.350E+02 -.491E-01 0.427E-01 -.206E-01 -.929E+01 -.764E+01 -.453E+02 0.513E+01 -.115E+01 0.802E+02 0.431E+01 0.882E+01 -.350E+02 0.491E-01 0.427E-01 0.206E-01 -.929E+01 0.764E+01 -.453E+02 0.513E+01 0.115E+01 0.802E+02 0.431E+01 -.882E+01 -.350E+02 0.491E-01 -.427E-01 0.206E-01 0.929E+01 0.764E+01 0.453E+02 -.513E+01 0.115E+01 -.802E+02 -.431E+01 -.882E+01 0.350E+02 -.491E-01 -.427E-01 -.206E-01 0.704E+01 -.147E+02 -.795E+01 0.956E+01 0.440E+02 0.939E+01 -.162E+02 -.297E+02 -.112E+01 -.121E+00 0.431E-01 -.610E-01 -.704E+01 -.147E+02 0.795E+01 -.956E+01 0.440E+02 -.939E+01 0.162E+02 -.297E+02 0.112E+01 0.121E+00 0.431E-01 0.610E-01 -.704E+01 0.147E+02 0.795E+01 -.956E+01 -.440E+02 -.939E+01 0.162E+02 0.297E+02 0.112E+01 0.121E+00 -.431E-01 0.610E-01 0.704E+01 0.147E+02 -.795E+01 0.956E+01 -.440E+02 0.939E+01 -.162E+02 0.297E+02 -.112E+01 -.121E+00 -.431E-01 -.610E-01 0.162E+02 -.739E+01 -.501E+01 -.110E+02 0.947E+01 0.376E+02 -.524E+01 -.196E+01 -.328E+02 -.281E-01 -.222E-01 0.184E-01 -.162E+02 -.739E+01 0.501E+01 0.110E+02 0.947E+01 -.376E+02 0.524E+01 -.196E+01 0.328E+02 0.281E-01 -.222E-01 -.184E-01 -.162E+02 0.739E+01 0.501E+01 0.110E+02 -.947E+01 -.376E+02 0.524E+01 0.196E+01 0.328E+02 0.281E-01 0.222E-01 -.184E-01 0.162E+02 0.739E+01 -.501E+01 -.110E+02 -.947E+01 0.376E+02 -.524E+01 0.196E+01 -.328E+02 -.281E-01 0.222E-01 0.184E-01 -.324E+02 0.131E+01 -.479E+02 0.368E+02 -.311E+01 0.541E+02 -.442E+01 0.192E+01 -.618E+01 0.265E-02 0.539E-03 0.505E-03 0.324E+02 0.131E+01 0.479E+02 -.368E+02 -.311E+01 -.541E+02 0.442E+01 0.192E+01 0.618E+01 -.265E-02 0.539E-03 -.505E-03 0.324E+02 -.131E+01 0.479E+02 -.368E+02 0.311E+01 -.541E+02 0.442E+01 -.192E+01 0.618E+01 -.265E-02 -.539E-03 -.505E-03 -.324E+02 -.131E+01 -.479E+02 0.368E+02 0.311E+01 0.541E+02 -.442E+01 -.192E+01 -.618E+01 0.265E-02 -.539E-03 0.505E-03 0.223E+02 -.523E+02 -.819E+01 -.269E+02 0.586E+02 0.983E+01 0.461E+01 -.620E+01 -.153E+01 -.131E-02 0.380E-02 -.273E-02 -.223E+02 -.523E+02 0.819E+01 0.269E+02 0.586E+02 -.983E+01 -.461E+01 -.620E+01 0.153E+01 0.131E-02 0.380E-02 0.273E-02 -.223E+02 0.523E+02 0.819E+01 0.269E+02 -.586E+02 -.983E+01 -.461E+01 0.620E+01 0.153E+01 0.131E-02 -.380E-02 0.273E-02 0.223E+02 0.523E+02 -.819E+01 -.269E+02 -.586E+02 0.983E+01 0.461E+01 0.620E+01 -.153E+01 -.131E-02 -.380E-02 -.273E-02 0.261E+02 0.489E+02 0.596E+01 -.299E+02 -.556E+02 -.627E+01 0.380E+01 0.675E+01 0.391E+00 -.165E-02 -.327E-02 -.368E-02 -.261E+02 0.489E+02 -.596E+01 0.299E+02 -.556E+02 0.627E+01 -.380E+01 0.675E+01 -.391E+00 0.165E-02 -.327E-02 0.368E-02 -.261E+02 -.489E+02 -.596E+01 0.299E+02 0.556E+02 0.627E+01 -.380E+01 -.675E+01 -.391E+00 0.165E-02 0.327E-02 0.368E-02 0.261E+02 -.489E+02 0.596E+01 -.299E+02 0.556E+02 -.627E+01 0.380E+01 -.675E+01 0.391E+00 -.165E-02 0.327E-02 -.368E-02 -.400E+02 0.140E+02 -.356E+02 0.465E+02 -.150E+02 0.399E+02 -.661E+01 0.892E+00 -.428E+01 0.309E-02 -.841E-03 -.955E-03 0.400E+02 0.140E+02 0.356E+02 -.465E+02 -.150E+02 -.399E+02 0.661E+01 0.892E+00 0.428E+01 -.309E-02 -.841E-03 0.955E-03 0.400E+02 -.140E+02 0.356E+02 -.465E+02 0.150E+02 -.399E+02 0.661E+01 -.892E+00 0.428E+01 -.309E-02 0.841E-03 0.955E-03 -.400E+02 -.140E+02 -.356E+02 0.465E+02 0.150E+02 0.399E+02 -.661E+01 -.892E+00 -.428E+01 0.309E-02 0.841E-03 -.955E-03 0.203E+02 -.325E+02 -.439E+02 -.223E+02 0.378E+02 0.498E+02 0.175E+01 -.534E+01 -.588E+01 -.127E-03 0.228E-02 -.715E-03 -.203E+02 -.325E+02 0.439E+02 0.223E+02 0.378E+02 -.498E+02 -.175E+01 -.534E+01 0.588E+01 0.127E-03 0.228E-02 0.716E-03 -.203E+02 0.325E+02 0.439E+02 0.223E+02 -.378E+02 -.498E+02 -.175E+01 0.534E+01 0.588E+01 0.127E-03 -.228E-02 0.715E-03 0.203E+02 0.325E+02 -.439E+02 -.223E+02 -.378E+02 0.498E+02 0.175E+01 0.534E+01 -.588E+01 -.127E-03 -.228E-02 -.716E-03 0.558E+02 0.159E+02 0.285E+02 -.620E+02 -.172E+02 -.335E+02 0.613E+01 0.141E+01 0.511E+01 -.468E-02 0.155E-03 -.155E-02 -.558E+02 0.159E+02 -.285E+02 0.620E+02 -.172E+02 0.335E+02 -.613E+01 0.141E+01 -.511E+01 0.468E-02 0.155E-03 0.155E-02 -.558E+02 -.159E+02 -.285E+02 0.620E+02 0.172E+02 0.335E+02 -.613E+01 -.141E+01 -.511E+01 0.468E-02 -.155E-03 0.155E-02 0.558E+02 -.159E+02 0.285E+02 -.620E+02 0.172E+02 -.335E+02 0.613E+01 -.141E+01 0.511E+01 -.468E-02 -.155E-03 -.155E-02 0.381E+02 0.267E+02 -.377E+02 -.432E+02 -.296E+02 0.430E+02 0.512E+01 0.306E+01 -.518E+01 -.540E-02 -.501E-03 0.206E-02 -.381E+02 0.267E+02 0.377E+02 0.432E+02 -.296E+02 -.430E+02 -.512E+01 0.306E+01 0.518E+01 0.540E-02 -.501E-03 -.206E-02 -.381E+02 -.267E+02 0.377E+02 0.432E+02 0.296E+02 -.430E+02 -.512E+01 -.306E+01 0.518E+01 0.540E-02 0.501E-03 -.206E-02 0.381E+02 -.267E+02 -.377E+02 -.432E+02 0.296E+02 0.430E+02 0.512E+01 -.306E+01 -.518E+01 -.540E-02 0.501E-03 0.206E-02 -.208E+02 -.481E+02 -.193E+02 0.240E+02 0.542E+02 0.228E+02 -.330E+01 -.609E+01 -.331E+01 -.184E-03 0.655E-02 0.233E-02 0.208E+02 -.481E+02 0.193E+02 -.240E+02 0.542E+02 -.228E+02 0.330E+01 -.609E+01 0.331E+01 0.184E-03 0.655E-02 -.233E-02 0.208E+02 0.481E+02 0.193E+02 -.240E+02 -.542E+02 -.228E+02 0.330E+01 0.609E+01 0.331E+01 0.184E-03 -.655E-02 -.233E-02 -.208E+02 0.481E+02 -.193E+02 0.240E+02 -.542E+02 0.228E+02 -.330E+01 0.609E+01 -.331E+01 -.184E-03 -.655E-02 0.233E-02 -.144E+02 0.492E+02 -.220E+02 0.170E+02 -.550E+02 0.253E+02 -.281E+01 0.615E+01 -.339E+01 -.177E-02 -.615E-02 0.231E-02 0.144E+02 0.492E+02 0.220E+02 -.170E+02 -.550E+02 -.253E+02 0.281E+01 0.615E+01 0.339E+01 0.177E-02 -.615E-02 -.231E-02 0.144E+02 -.492E+02 0.220E+02 -.170E+02 0.550E+02 -.253E+02 0.281E+01 -.615E+01 0.339E+01 0.177E-02 0.615E-02 -.231E-02 -.144E+02 -.492E+02 -.220E+02 0.170E+02 0.550E+02 0.253E+02 -.281E+01 -.615E+01 -.339E+01 -.177E-02 0.615E-02 0.231E-02 0.637E+02 0.118E+02 0.209E+02 -.715E+02 -.134E+02 -.239E+02 0.765E+01 0.140E+01 0.291E+01 -.182E-02 0.201E-02 -.207E-02 -.637E+02 0.118E+02 -.209E+02 0.715E+02 -.134E+02 0.239E+02 -.765E+01 0.140E+01 -.291E+01 0.182E-02 0.201E-02 0.208E-02 -.637E+02 -.118E+02 -.209E+02 0.715E+02 0.134E+02 0.239E+02 -.765E+01 -.140E+01 -.291E+01 0.182E-02 -.201E-02 0.207E-02 0.637E+02 -.118E+02 0.209E+02 -.715E+02 0.134E+02 -.239E+02 0.765E+01 -.140E+01 0.291E+01 -.182E-02 -.201E-02 -.208E-02 0.124E+02 0.438E+02 0.359E+02 -.137E+02 -.506E+02 -.399E+02 0.136E+01 0.687E+01 0.391E+01 -.264E-02 -.373E-02 -.288E-02 -.124E+02 0.438E+02 -.359E+02 0.137E+02 -.506E+02 0.399E+02 -.136E+01 0.687E+01 -.391E+01 0.264E-02 -.373E-02 0.288E-02 -.124E+02 -.438E+02 -.359E+02 0.137E+02 0.506E+02 0.399E+02 -.136E+01 -.687E+01 -.391E+01 0.264E-02 0.373E-02 0.288E-02 0.124E+02 -.438E+02 0.359E+02 -.137E+02 0.506E+02 -.399E+02 0.136E+01 -.687E+01 0.391E+01 -.264E-02 0.373E-02 -.288E-02 0.108E+02 -.416E+02 0.388E+02 -.117E+02 0.479E+02 -.434E+02 0.950E+00 -.640E+01 0.454E+01 -.240E-02 0.403E-02 -.469E-02 -.108E+02 -.416E+02 -.388E+02 0.117E+02 0.479E+02 0.434E+02 -.950E+00 -.640E+01 -.454E+01 0.240E-02 0.403E-02 0.469E-02 -.108E+02 0.416E+02 -.388E+02 0.117E+02 -.479E+02 0.434E+02 -.950E+00 0.640E+01 -.454E+01 0.240E-02 -.403E-02 0.469E-02 0.108E+02 0.416E+02 0.388E+02 -.117E+02 -.479E+02 -.434E+02 0.950E+00 0.640E+01 0.454E+01 -.240E-02 -.403E-02 -.469E-02 ----------------------------------------------------------------------------------------------- -.145E-10 0.182E-10 0.123E-09 -.108E-12 -.348E-12 0.604E-12 -.174E-13 -.533E-14 -.169E-13 0.270E-10 0.159E-11 0.815E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 -1.84662 0.00000 12.10316 -0.000000 -0.000000 -0.000000 4.13312 3.21317 6.06445 0.000000 -0.076554 -0.000000 7.34293 0.42082 18.18048 -0.000000 0.076554 -0.000000 8.33660 3.24685 3.00537 0.179702 0.037955 -0.089417 10.04249 3.24685 9.14927 -0.179702 0.037955 0.089417 3.13945 0.38714 21.23956 -0.179702 -0.037955 0.089417 1.43355 0.38714 15.09565 0.179702 -0.037955 -0.089417 2.27935 0.67889 3.30819 -0.149281 0.204768 0.063840 5.98689 0.67889 8.82071 0.149281 0.204768 -0.063840 9.19670 2.95510 20.93674 0.149281 -0.204768 -0.063840 5.48916 2.95510 15.42422 -0.149281 -0.204768 0.063840 9.38048 3.20117 4.05856 0.103625 -0.008221 0.226130 8.99860 3.20117 8.09608 -0.103625 -0.008221 -0.226130 2.09556 0.43282 20.18637 -0.103625 0.008221 -0.226130 2.47744 0.43282 16.14884 0.103625 0.008221 0.226130 8.96657 3.55485 1.67675 0.041408 0.068941 -0.094383 9.41252 3.55485 10.47788 -0.041408 0.068941 0.094383 2.50948 0.07914 22.56817 -0.041408 -0.068941 0.094383 2.06353 0.07914 13.76704 0.041408 -0.068941 -0.094383 7.64368 1.93026 2.90034 -0.115682 -0.242571 -0.060885 10.73540 1.93026 9.25429 0.115682 -0.242571 0.060885 3.83236 1.70373 21.34458 0.115682 0.242571 0.060885 0.74064 1.70373 14.99063 -0.115682 0.242571 -0.060885 10.84900 1.56021 1.13693 0.104742 0.062995 0.164496 7.53009 1.56021 11.01771 -0.104742 0.062995 -0.164496 0.62704 2.07378 23.10800 -0.104742 -0.062995 -0.164496 3.94596 2.07378 13.22722 0.104742 -0.062995 0.164496 5.16346 2.40298 1.65954 0.080958 -0.148897 0.093653 3.10278 2.40298 10.46935 -0.080958 -0.148897 -0.093653 6.31259 1.23101 22.58538 -0.080958 0.148897 -0.093653 8.37327 1.23101 13.77557 0.080958 0.148897 0.093653 8.16373 0.34465 0.54524 -0.156637 0.078666 -0.051209 0.10250 0.34465 11.58365 0.156637 0.078666 0.051209 -1.74412 -0.34465 23.68681 0.156637 -0.078666 0.051209 6.31712 -0.34465 12.64840 -0.156637 -0.078666 -0.051209 7.91102 1.06628 6.77352 -0.194408 0.064422 0.080203 10.46806 1.06628 5.38111 0.194408 0.064422 -0.080203 3.56502 2.56771 17.47140 0.194408 -0.064422 -0.080203 1.00798 2.56771 18.86381 -0.194408 -0.064422 0.080203 2.85709 1.79857 6.82820 0.296180 -0.334287 0.259627 5.40914 1.79857 5.30070 -0.296180 -0.334287 -0.259627 8.61895 1.83542 17.41672 -0.296180 0.334287 -0.259627 6.06690 1.83542 18.94423 0.296180 0.334287 0.259627 13.07603 3.20745 4.41873 -0.115833 0.089776 -0.139750 5.30306 3.20745 7.73591 0.115833 0.089776 0.139750 -1.59998 0.42654 19.82620 0.115833 -0.089776 0.139750 6.17299 0.42654 16.50901 -0.115833 -0.089776 -0.139750 1.28144 1.33120 1.90442 -0.094798 0.091386 -0.054255 6.98479 1.33120 10.22448 0.094798 0.091386 0.054255 0.08175 2.30279 22.31476 0.094798 -0.091386 0.054255 4.49125 2.30279 14.02045 -0.094798 -0.091386 -0.054255 10.27532 2.33347 1.35451 -0.053491 -0.001522 0.076326 8.10377 2.33347 10.80013 0.053491 -0.001522 -0.076326 1.20073 1.30052 22.89041 0.053491 0.001522 -0.076326 3.37227 1.30052 13.44480 -0.053491 0.001522 0.076326 4.69709 1.52968 1.62062 0.020911 0.043536 0.046129 3.56914 1.52968 10.50828 -0.020911 0.043536 -0.046129 6.77895 2.10431 22.62431 -0.020911 -0.043536 -0.046129 7.90690 2.10431 13.73664 0.020911 -0.043536 0.046129 5.98651 2.27261 2.18690 -0.077125 -0.130359 -0.014901 2.27973 2.27261 9.94200 0.077125 -0.130359 0.014901 5.48954 1.36138 22.05803 0.077125 0.130359 0.014901 9.19632 1.36138 14.30292 -0.077125 0.130359 -0.014901 7.92965 0.99540 1.24073 -0.171378 -0.011362 0.043954 0.33659 0.99540 10.88817 0.171378 -0.011362 -0.043954 3.54640 2.63859 23.00420 0.171378 0.011362 -0.043954 11.13946 2.63859 13.35675 -0.171378 0.011362 0.043954 7.40812 0.19633 -0.06549 -0.031046 0.110942 0.082408 0.85811 0.19633 12.19438 0.031046 0.110942 -0.082408 7.76115 3.43766 0.10410 0.031046 -0.110942 -0.082408 10.61793 3.43766 12.05054 -0.031046 -0.110942 0.082408 7.27588 0.69383 7.43522 0.013656 0.141619 0.108572 0.99035 0.69383 4.69367 -0.013656 0.141619 -0.108572 4.20016 2.94016 16.80970 -0.013656 -0.141619 -0.108572 10.48569 2.94016 19.55125 0.013656 -0.141619 0.108572 8.33057 1.84869 7.22116 0.000755 0.056297 0.141738 10.04852 1.84869 4.93348 -0.000755 0.056297 -0.141738 3.14548 1.78530 17.02377 -0.000755 -0.056297 -0.141738 1.42753 1.78530 19.31144 0.000755 -0.056297 0.141738 3.21053 0.97475 7.26902 -0.190929 0.279288 -0.071211 5.05570 0.97475 4.85988 0.190929 0.279288 0.071211 8.26551 2.65924 16.97591 0.190929 -0.279288 0.071211 6.42034 2.65924 19.38505 -0.190929 -0.279288 -0.071211 1.96096 1.61435 6.48850 -0.189594 -0.144063 -0.098595 6.30527 1.61435 5.64040 0.189594 -0.144063 0.098595 -0.59777 2.01964 17.73069 0.189594 0.144063 0.098595 5.17077 2.01964 18.60453 -0.189594 0.144063 -0.098595 2.79563 2.37624 3.89373 -0.007272 0.019304 -0.143930 5.47061 2.37624 8.23516 0.007272 0.019304 0.143930 -1.43243 1.25775 20.32545 0.007272 -0.019304 0.143930 6.00543 1.25775 16.00976 -0.007272 -0.019304 -0.143930 7.89942 0.35993 3.81971 0.041090 -0.121554 -0.019630 0.36682 0.35993 8.30919 -0.041090 -0.121554 0.019630 3.57663 3.27406 20.42522 -0.041090 0.121554 0.019630 11.10923 3.27406 15.93574 0.041090 0.121554 -0.019630 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.1206982404 eV energy without entropy= -511.1206982404 energy(sigma->0) = -511.12069824 d Force = 0.6659554E-02[ 0.473E-02, 0.859E-02] d Energy = 0.2233341E-02 0.443E-02 d Force = 0.1360363E+01[ 0.135E+01, 0.137E+01] d Ewald =-0.1163445E+01 0.252E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1120137E+00 (-0.8301083E+00) number of electron 319.9999963 magnetization augmentation part 24.3799555 magnetization free energy = -0.505675512466E+03 energy without entropy= -0.505675512466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.6038187E-01 (-0.2658746E-01) number of electron 319.9999962 magnetization augmentation part 24.5088160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 1.3112 free energy = -0.505615130598E+03 energy without entropy= -0.505615130598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4420680E-02 (-0.3737852E-02) number of electron 319.9999962 magnetization augmentation part 24.5444200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 0.9206 1.3335 free energy = -0.505610709918E+03 energy without entropy= -0.505610709918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.7095556E-03 (-0.3067581E-03) number of electron 319.9999962 magnetization augmentation part 24.5444200 magnetization free energy = -0.505610000362E+03 energy without entropy= -0.505610000362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0986 2 -39.0986 3 -39.4200 4 -39.4200 5 -95.6982 6 -95.6982 7 -95.6982 8 -95.6982 9 -75.3832 10 -75.3832 11 -75.3832 12 -75.3832 13 -75.3129 14 -75.3128 15 -75.3129 16 -75.3128 17 -75.3307 18 -75.3307 19 -75.3307 20 -75.3307 21 -75.3341 22 -75.3341 23 -75.3341 24 -75.3341 25 -75.5442 26 -75.5442 27 -75.5442 28 -75.5442 29 -75.3610 30 -75.3610 31 -75.3610 32 -75.3610 33 -75.6716 34 -75.6716 35 -75.6716 36 -75.6716 37 -75.9996 38 -75.9996 39 -75.9996 40 -75.9996 41 -75.7269 42 -75.7269 43 -75.7269 44 -75.7269 45 -75.7114 46 -75.7114 47 -75.7114 48 -75.7114 49 -39.0985 50 -39.0985 51 -39.0985 52 -39.0985 53 -39.0516 54 -39.0516 55 -39.0516 56 -39.0516 57 -38.8275 58 -38.8276 59 -38.8275 60 -38.8276 61 -38.9752 62 -38.9753 63 -38.9752 64 -38.9753 65 -39.3084 66 -39.3083 67 -39.3084 68 -39.3083 69 -39.2638 70 -39.2638 71 -39.2638 72 -39.2638 73 -39.4251 74 -39.4250 75 -39.4251 76 -39.4250 77 -39.1881 78 -39.1882 79 -39.1881 80 -39.1882 81 -39.0671 82 -39.0671 83 -39.0671 84 -39.0671 85 -39.4283 86 -39.4283 87 -39.4283 88 -39.4283 89 -39.2300 90 -39.2301 91 -39.2300 92 -39.2301 93 -39.1897 94 -39.1897 95 -39.1897 96 -39.1897 E-fermi : -1.3073 XC(G=0): -8.1894 alpha+bet : -6.5826 Fermi energy: -1.3072519939 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1248 2.00000 2 -24.1238 2.00000 3 -24.1229 2.00000 4 -24.1220 2.00000 5 -20.8407 2.00000 6 -20.8385 2.00000 7 -20.6116 2.00000 8 -20.5980 2.00000 9 -20.5349 2.00000 10 -20.5257 2.00000 11 -20.3749 2.00000 12 -20.3686 2.00000 13 -20.3637 2.00000 14 -20.3485 2.00000 15 -20.3450 2.00000 16 -20.3241 2.00000 17 -20.3147 2.00000 18 -20.2921 2.00000 19 -20.2825 2.00000 20 -20.2747 2.00000 21 -20.2128 2.00000 22 -20.2091 2.00000 23 -20.1837 2.00000 24 -20.1829 2.00000 25 -20.0956 2.00000 26 -20.0912 2.00000 27 -20.0204 2.00000 28 -20.0190 2.00000 29 -19.8740 2.00000 30 -19.8728 2.00000 31 -19.8717 2.00000 32 -19.8684 2.00000 33 -19.8200 2.00000 34 -19.8199 2.00000 35 -19.8104 2.00000 36 -19.8095 2.00000 37 -19.7927 2.00000 38 -19.7795 2.00000 39 -19.7637 2.00000 40 -19.7543 2.00000 41 -9.9200 2.00000 42 -9.8835 2.00000 43 -9.8683 2.00000 44 -9.8294 2.00000 45 -8.9293 2.00000 46 -8.9126 2.00000 47 -8.8193 2.00000 48 -8.7968 2.00000 49 -8.7543 2.00000 50 -8.7497 2.00000 51 -8.6773 2.00000 52 -8.6708 2.00000 53 -8.6064 2.00000 54 -8.5774 2.00000 55 -8.5717 2.00000 56 -8.5608 2.00000 57 -8.5463 2.00000 58 -8.5289 2.00000 59 -8.4127 2.00000 60 -8.3934 2.00000 61 -8.3043 2.00000 62 -8.2848 2.00000 63 -8.2368 2.00000 64 -8.2286 2.00000 65 -8.1209 2.00000 66 -8.1110 2.00000 67 -8.0372 2.00000 68 -8.0296 2.00000 69 -7.2430 2.00000 70 -7.2155 2.00000 71 -7.2135 2.00000 72 -7.1919 2.00000 73 -7.0781 2.00000 74 -7.0201 2.00000 75 -6.9403 2.00000 76 -6.8634 2.00000 77 -6.7544 2.00000 78 -6.7464 2.00000 79 -6.6287 2.00000 80 -6.6243 2.00000 81 -6.2786 2.00000 82 -6.2645 2.00000 83 -6.1994 2.00000 84 -6.1913 2.00000 85 -5.6451 2.00000 86 -5.6221 2.00000 87 -5.4868 2.00000 88 -5.4659 2.00000 89 -5.3016 2.00000 90 -5.2985 2.00000 91 -5.1111 2.00000 92 -5.0880 2.00000 93 -5.0209 2.00000 94 -5.0183 2.00000 95 -4.8843 2.00000 96 -4.8289 2.00000 97 -4.8056 2.00000 98 -4.8007 2.00000 99 -4.7987 2.00000 100 -4.7039 2.00000 101 -4.6597 2.00000 102 -4.6391 2.00000 103 -4.5340 2.00000 104 -4.5117 2.00000 105 -3.9165 2.00000 106 -3.9121 2.00000 107 -3.8785 2.00000 108 -3.8699 2.00000 109 -3.8618 2.00000 110 -3.8428 2.00000 111 -3.8219 2.00000 112 -3.7895 2.00000 113 -3.7166 2.00000 114 -3.6979 2.00000 115 -3.6328 2.00000 116 -3.5895 2.00000 117 -3.5043 2.00000 118 -3.4973 2.00000 119 -3.4953 2.00000 120 -3.4869 2.00000 121 -3.4737 2.00000 122 -3.4617 2.00000 123 -3.4443 2.00000 124 -3.4375 2.00000 125 -3.3919 2.00000 126 -3.3820 2.00000 127 -3.2916 2.00000 128 -3.2858 2.00000 129 -3.0643 2.00000 130 -3.0624 2.00000 131 -2.7006 2.00000 132 -2.6951 2.00000 133 -2.6206 2.00000 134 -2.6199 2.00000 135 -2.6190 2.00000 136 -2.6092 2.00000 137 -2.4933 2.00000 138 -2.4679 2.00000 139 -2.4387 2.00000 140 -2.4375 2.00000 141 -2.4190 2.00000 142 -2.3684 2.00000 143 -2.3096 2.00000 144 -2.2908 2.00000 145 -2.1312 2.00000 146 -2.1111 2.00000 147 -1.9821 2.00000 148 -1.9636 2.00000 149 -1.7825 2.00000 150 -1.7770 2.00000 151 -1.7673 2.00000 152 -1.7624 2.00000 153 -1.7298 2.00000 154 -1.7271 2.00000 155 -1.7255 2.00000 156 -1.7249 2.00000 157 -1.6983 2.00000 158 -1.6603 2.00000 159 -1.6287 2.00000 160 -1.5979 2.00000 161 3.5944 0.00000 162 4.0037 0.00000 163 4.0794 0.00000 164 4.9504 0.00000 165 5.3096 0.00000 166 6.0896 0.00000 167 6.5090 0.00000 168 6.7178 0.00000 169 6.7685 0.00000 170 6.9174 0.00000 171 6.9262 0.00000 172 7.0314 0.00000 173 7.0568 0.00000 174 7.1132 0.00000 175 7.2179 0.00000 176 7.2234 0.00000 177 7.3123 0.00000 178 7.3590 0.00000 179 7.4305 0.00000 180 7.5501 0.00000 181 7.5972 0.00000 182 7.7115 0.00000 183 7.7871 0.00000 184 7.8569 0.00000 185 7.8980 0.00000 186 7.9247 0.00000 187 7.9430 0.00000 188 8.1217 0.00000 189 8.2432 0.00000 190 8.2470 0.00000 191 8.3639 0.00000 192 8.3697 0.00000 193 8.4520 0.00000 194 8.4757 0.00000 195 8.5786 0.00000 196 8.6478 0.00000 197 8.7391 0.00000 198 8.7845 0.00000 199 8.8564 0.00000 200 8.9190 0.00000 201 8.9555 0.00000 202 9.0304 0.00000 203 9.0781 0.00000 204 9.1005 0.00000 205 9.1581 0.00000 206 9.2563 0.00000 207 9.3144 0.00000 208 9.3721 0.00000 209 9.4324 0.00000 210 9.4836 0.00000 211 9.5428 0.00000 212 9.5465 0.00000 213 9.7051 0.00000 214 9.8561 0.00000 215 9.9292 0.00000 216 9.9326 0.00000 217 9.9480 0.00000 218 10.0692 0.00000 219 10.0763 0.00000 220 10.0822 0.00000 221 10.2087 0.00000 222 10.2327 0.00000 223 10.2633 0.00000 224 10.3359 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1203 2.00000 2 -24.1196 2.00000 3 -24.1190 2.00000 4 -24.1179 2.00000 5 -20.8061 2.00000 6 -20.8055 2.00000 7 -20.6441 2.00000 8 -20.6394 2.00000 9 -20.5116 2.00000 10 -20.5038 2.00000 11 -20.4493 2.00000 12 -20.4396 2.00000 13 -20.4034 2.00000 14 -20.3708 2.00000 15 -20.3539 2.00000 16 -20.3354 2.00000 17 -20.3218 2.00000 18 -20.3049 2.00000 19 -20.2959 2.00000 20 -20.2799 2.00000 21 -20.2568 2.00000 22 -20.2031 2.00000 23 -20.1946 2.00000 24 -20.1737 2.00000 25 -20.1451 2.00000 26 -20.1017 2.00000 27 -20.0988 2.00000 28 -20.0563 2.00000 29 -19.8664 2.00000 30 -19.8572 2.00000 31 -19.8393 2.00000 32 -19.8293 2.00000 33 -19.8208 2.00000 34 -19.8107 2.00000 35 -19.8068 2.00000 36 -19.7876 2.00000 37 -19.7297 2.00000 38 -19.7128 2.00000 39 -19.6678 2.00000 40 -19.6561 2.00000 41 -10.1231 2.00000 42 -10.0749 2.00000 43 -10.0414 2.00000 44 -9.9839 2.00000 45 -8.8787 2.00000 46 -8.8596 2.00000 47 -8.7532 2.00000 48 -8.7411 2.00000 49 -8.7333 2.00000 50 -8.6596 2.00000 51 -8.6080 2.00000 52 -8.5937 2.00000 53 -8.5645 2.00000 54 -8.5503 2.00000 55 -8.5063 2.00000 56 -8.4966 2.00000 57 -8.4405 2.00000 58 -8.4168 2.00000 59 -8.3882 2.00000 60 -8.3567 2.00000 61 -8.3322 2.00000 62 -8.3263 2.00000 63 -8.2547 2.00000 64 -8.1797 2.00000 65 -8.1173 2.00000 66 -8.0523 2.00000 67 -8.0466 2.00000 68 -7.9920 2.00000 69 -7.1607 2.00000 70 -7.1565 2.00000 71 -7.0631 2.00000 72 -7.0486 2.00000 73 -6.9623 2.00000 74 -6.9448 2.00000 75 -6.9040 2.00000 76 -6.8805 2.00000 77 -6.7715 2.00000 78 -6.7524 2.00000 79 -6.6927 2.00000 80 -6.6862 2.00000 81 -6.4350 2.00000 82 -6.4327 2.00000 83 -6.2374 2.00000 84 -6.2295 2.00000 85 -5.6064 2.00000 86 -5.5985 2.00000 87 -5.4552 2.00000 88 -5.3306 2.00000 89 -5.2937 2.00000 90 -5.2729 2.00000 91 -5.1621 2.00000 92 -5.1384 2.00000 93 -5.1023 2.00000 94 -5.0155 2.00000 95 -4.9077 2.00000 96 -4.8740 2.00000 97 -4.8502 2.00000 98 -4.8158 2.00000 99 -4.7603 2.00000 100 -4.7458 2.00000 101 -4.6689 2.00000 102 -4.6485 2.00000 103 -4.6199 2.00000 104 -4.5844 2.00000 105 -4.0435 2.00000 106 -4.0205 2.00000 107 -3.9625 2.00000 108 -3.9318 2.00000 109 -3.9080 2.00000 110 -3.8643 2.00000 111 -3.8349 2.00000 112 -3.8139 2.00000 113 -3.7417 2.00000 114 -3.6650 2.00000 115 -3.6406 2.00000 116 -3.6205 2.00000 117 -3.6097 2.00000 118 -3.5838 2.00000 119 -3.5412 2.00000 120 -3.5209 2.00000 121 -3.4821 2.00000 122 -3.4571 2.00000 123 -3.4315 2.00000 124 -3.4136 2.00000 125 -3.3825 2.00000 126 -3.3787 2.00000 127 -3.1336 2.00000 128 -3.1244 2.00000 129 -2.9855 2.00000 130 -2.9801 2.00000 131 -2.7661 2.00000 132 -2.7491 2.00000 133 -2.7076 2.00000 134 -2.6366 2.00000 135 -2.5902 2.00000 136 -2.5660 2.00000 137 -2.5336 2.00000 138 -2.5170 2.00000 139 -2.4759 2.00000 140 -2.4402 2.00000 141 -2.3907 2.00000 142 -2.3688 2.00000 143 -2.3577 2.00000 144 -2.3238 2.00000 145 -2.1697 2.00000 146 -2.1377 2.00000 147 -2.0245 2.00000 148 -1.9109 2.00000 149 -1.8190 2.00000 150 -1.8100 2.00000 151 -1.7813 2.00000 152 -1.7676 2.00000 153 -1.7448 2.00000 154 -1.7328 2.00000 155 -1.7282 2.00000 156 -1.7193 2.00000 157 -1.6600 2.00000 158 -1.6475 2.00000 159 -1.6172 2.00000 160 -1.6041 2.00000 161 4.3797 0.00000 162 4.6385 0.00000 163 4.8255 0.00000 164 5.4379 0.00000 165 5.7747 0.00000 166 5.9890 0.00000 167 6.1333 0.00000 168 6.2069 0.00000 169 6.5648 0.00000 170 6.6096 0.00000 171 6.7270 0.00000 172 6.7956 0.00000 173 7.0346 0.00000 174 7.0738 0.00000 175 7.1839 0.00000 176 7.3198 0.00000 177 7.3472 0.00000 178 7.3808 0.00000 179 7.4926 0.00000 180 7.5225 0.00000 181 7.5363 0.00000 182 7.5507 0.00000 183 7.6664 0.00000 184 7.7146 0.00000 185 7.7764 0.00000 186 7.8566 0.00000 187 7.9012 0.00000 188 7.9072 0.00000 189 7.9737 0.00000 190 8.0714 0.00000 191 8.1057 0.00000 192 8.1553 0.00000 193 8.1955 0.00000 194 8.3122 0.00000 195 8.4428 0.00000 196 8.5242 0.00000 197 8.5599 0.00000 198 8.6154 0.00000 199 8.7198 0.00000 200 8.7644 0.00000 201 8.9470 0.00000 202 9.0250 0.00000 203 9.0385 0.00000 204 9.0834 0.00000 205 9.2027 0.00000 206 9.2799 0.00000 207 9.3206 0.00000 208 9.3788 0.00000 209 9.4795 0.00000 210 9.5825 0.00000 211 9.6611 0.00000 212 9.8090 0.00000 213 9.8163 0.00000 214 9.8906 0.00000 215 9.9104 0.00000 216 9.9614 0.00000 217 10.0964 0.00000 218 10.1095 0.00000 219 10.2228 0.00000 220 10.2421 0.00000 221 10.3141 0.00000 222 10.3571 0.00000 223 10.4189 0.00000 224 10.4486 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1187 2.00000 2 -24.1181 2.00000 3 -24.1176 2.00000 4 -24.1169 2.00000 5 -20.7892 2.00000 6 -20.7884 2.00000 7 -20.6565 2.00000 8 -20.6556 2.00000 9 -20.5188 2.00000 10 -20.4974 2.00000 11 -20.4764 2.00000 12 -20.4361 2.00000 13 -20.4163 2.00000 14 -20.3827 2.00000 15 -20.3578 2.00000 16 -20.3364 2.00000 17 -20.3161 2.00000 18 -20.3138 2.00000 19 -20.2986 2.00000 20 -20.2823 2.00000 21 -20.2660 2.00000 22 -20.2484 2.00000 23 -20.2048 2.00000 24 -20.1966 2.00000 25 -20.1130 2.00000 26 -20.1089 2.00000 27 -20.0794 2.00000 28 -20.0781 2.00000 29 -19.8534 2.00000 30 -19.8456 2.00000 31 -19.8452 2.00000 32 -19.8425 2.00000 33 -19.8107 2.00000 34 -19.8086 2.00000 35 -19.7942 2.00000 36 -19.7914 2.00000 37 -19.6688 2.00000 38 -19.6686 2.00000 39 -19.6652 2.00000 40 -19.6648 2.00000 41 -10.1372 2.00000 42 -10.1304 2.00000 43 -10.0817 2.00000 44 -10.0737 2.00000 45 -8.8536 2.00000 46 -8.8140 2.00000 47 -8.7887 2.00000 48 -8.7156 2.00000 49 -8.6823 2.00000 50 -8.6794 2.00000 51 -8.5963 2.00000 52 -8.5905 2.00000 53 -8.5899 2.00000 54 -8.5394 2.00000 55 -8.5219 2.00000 56 -8.4902 2.00000 57 -8.4683 2.00000 58 -8.4153 2.00000 59 -8.3939 2.00000 60 -8.3785 2.00000 61 -8.3154 2.00000 62 -8.2873 2.00000 63 -8.2501 2.00000 64 -8.2439 2.00000 65 -7.9808 2.00000 66 -7.9731 2.00000 67 -7.9104 2.00000 68 -7.9015 2.00000 69 -7.2121 2.00000 70 -7.2034 2.00000 71 -7.1424 2.00000 72 -7.1202 2.00000 73 -6.8938 2.00000 74 -6.8681 2.00000 75 -6.8676 2.00000 76 -6.8355 2.00000 77 -6.8184 2.00000 78 -6.7505 2.00000 79 -6.6642 2.00000 80 -6.6353 2.00000 81 -6.4729 2.00000 82 -6.4704 2.00000 83 -6.2489 2.00000 84 -6.2471 2.00000 85 -5.5916 2.00000 86 -5.5874 2.00000 87 -5.4475 2.00000 88 -5.4350 2.00000 89 -5.2307 2.00000 90 -5.2150 2.00000 91 -5.2060 2.00000 92 -5.1793 2.00000 93 -5.0723 2.00000 94 -5.0606 2.00000 95 -4.9555 2.00000 96 -4.8858 2.00000 97 -4.8656 2.00000 98 -4.7900 2.00000 99 -4.7838 2.00000 100 -4.7389 2.00000 101 -4.6821 2.00000 102 -4.6730 2.00000 103 -4.5643 2.00000 104 -4.5562 2.00000 105 -4.1027 2.00000 106 -4.0502 2.00000 107 -4.0179 2.00000 108 -3.9251 2.00000 109 -3.9219 2.00000 110 -3.8998 2.00000 111 -3.8399 2.00000 112 -3.8232 2.00000 113 -3.7829 2.00000 114 -3.7227 2.00000 115 -3.6647 2.00000 116 -3.6334 2.00000 117 -3.5915 2.00000 118 -3.5613 2.00000 119 -3.5307 2.00000 120 -3.5013 2.00000 121 -3.4916 2.00000 122 -3.4622 2.00000 123 -3.4549 2.00000 124 -3.4129 2.00000 125 -3.3393 2.00000 126 -3.3069 2.00000 127 -3.1485 2.00000 128 -3.1331 2.00000 129 -2.9579 2.00000 130 -2.9562 2.00000 131 -2.7932 2.00000 132 -2.7839 2.00000 133 -2.6999 2.00000 134 -2.6897 2.00000 135 -2.5602 2.00000 136 -2.5534 2.00000 137 -2.5353 2.00000 138 -2.5043 2.00000 139 -2.4406 2.00000 140 -2.4288 2.00000 141 -2.3881 2.00000 142 -2.3850 2.00000 143 -2.3574 2.00000 144 -2.3453 2.00000 145 -2.2062 2.00000 146 -2.1868 2.00000 147 -1.9536 2.00000 148 -1.9492 2.00000 149 -1.8420 2.00000 150 -1.8204 2.00000 151 -1.7859 2.00000 152 -1.7775 2.00000 153 -1.7488 2.00000 154 -1.7335 2.00000 155 -1.7314 2.00000 156 -1.7132 2.00000 157 -1.6477 2.00000 158 -1.6249 2.00000 159 -1.6235 2.00000 160 -1.6060 2.00000 161 4.7012 0.00000 162 5.0044 0.00000 163 5.0671 0.00000 164 5.7872 0.00000 165 5.9211 0.00000 166 6.1039 0.00000 167 6.2341 0.00000 168 6.2826 0.00000 169 6.5081 0.00000 170 6.6293 0.00000 171 6.6459 0.00000 172 6.6706 0.00000 173 6.7520 0.00000 174 6.8262 0.00000 175 7.0025 0.00000 176 7.0091 0.00000 177 7.1031 0.00000 178 7.2585 0.00000 179 7.3780 0.00000 180 7.4211 0.00000 181 7.4819 0.00000 182 7.5016 0.00000 183 7.5373 0.00000 184 7.6161 0.00000 185 7.6933 0.00000 186 7.6940 0.00000 187 7.7593 0.00000 188 7.7843 0.00000 189 7.8627 0.00000 190 7.9488 0.00000 191 8.1669 0.00000 192 8.1724 0.00000 193 8.2452 0.00000 194 8.2746 0.00000 195 8.3588 0.00000 196 8.4226 0.00000 197 8.5435 0.00000 198 8.6355 0.00000 199 8.6564 0.00000 200 8.9507 0.00000 201 9.0523 0.00000 202 9.1372 0.00000 203 9.2061 0.00000 204 9.2405 0.00000 205 9.3098 0.00000 206 9.4018 0.00000 207 9.5167 0.00000 208 9.5882 0.00000 209 9.6403 0.00000 210 9.6795 0.00000 211 9.7317 0.00000 212 9.8291 0.00000 213 9.8876 0.00000 214 9.9035 0.00000 215 9.9863 0.00000 216 9.9887 0.00000 217 10.1102 0.00000 218 10.1846 0.00000 219 10.2240 0.00000 220 10.3003 0.00000 221 10.3147 0.00000 222 10.3388 0.00000 223 10.4117 0.00000 224 10.4599 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1218 2.00000 2 -24.1211 2.00000 3 -24.1202 2.00000 4 -24.1194 2.00000 5 -20.8195 2.00000 6 -20.8189 2.00000 7 -20.6292 2.00000 8 -20.6245 2.00000 9 -20.5214 2.00000 10 -20.5172 2.00000 11 -20.4231 2.00000 12 -20.4176 2.00000 13 -20.3729 2.00000 14 -20.3669 2.00000 15 -20.3324 2.00000 16 -20.3249 2.00000 17 -20.3169 2.00000 18 -20.3009 2.00000 19 -20.2818 2.00000 20 -20.2799 2.00000 21 -20.2481 2.00000 22 -20.2091 2.00000 23 -20.2000 2.00000 24 -20.1890 2.00000 25 -20.1251 2.00000 26 -20.1059 2.00000 27 -20.0680 2.00000 28 -20.0448 2.00000 29 -19.8703 2.00000 30 -19.8632 2.00000 31 -19.8518 2.00000 32 -19.8412 2.00000 33 -19.8325 2.00000 34 -19.8140 2.00000 35 -19.8062 2.00000 36 -19.8016 2.00000 37 -19.7477 2.00000 38 -19.7342 2.00000 39 -19.7029 2.00000 40 -19.6848 2.00000 41 -10.0448 2.00000 42 -9.9946 2.00000 43 -9.9760 2.00000 44 -9.9193 2.00000 45 -8.8999 2.00000 46 -8.8733 2.00000 47 -8.7854 2.00000 48 -8.7648 2.00000 49 -8.7308 2.00000 50 -8.6709 2.00000 51 -8.6427 2.00000 52 -8.6182 2.00000 53 -8.6011 2.00000 54 -8.5845 2.00000 55 -8.5012 2.00000 56 -8.4959 2.00000 57 -8.4494 2.00000 58 -8.4188 2.00000 59 -8.4087 2.00000 60 -8.3995 2.00000 61 -8.3125 2.00000 62 -8.2903 2.00000 63 -8.2315 2.00000 64 -8.2010 2.00000 65 -8.1148 2.00000 66 -8.0888 2.00000 67 -8.0522 2.00000 68 -8.0440 2.00000 69 -7.2350 2.00000 70 -7.1924 2.00000 71 -7.0912 2.00000 72 -7.0570 2.00000 73 -7.0420 2.00000 74 -6.9934 2.00000 75 -6.9150 2.00000 76 -6.8319 2.00000 77 -6.8109 2.00000 78 -6.7811 2.00000 79 -6.7321 2.00000 80 -6.6893 2.00000 81 -6.3502 2.00000 82 -6.3473 2.00000 83 -6.2156 2.00000 84 -6.2063 2.00000 85 -5.5996 2.00000 86 -5.5768 2.00000 87 -5.4139 2.00000 88 -5.4028 2.00000 89 -5.3657 2.00000 90 -5.2868 2.00000 91 -5.1397 2.00000 92 -5.1081 2.00000 93 -5.0684 2.00000 94 -5.0379 2.00000 95 -4.9235 2.00000 96 -4.9116 2.00000 97 -4.8789 2.00000 98 -4.7841 2.00000 99 -4.7674 2.00000 100 -4.7104 2.00000 101 -4.6772 2.00000 102 -4.6661 2.00000 103 -4.5863 2.00000 104 -4.5722 2.00000 105 -3.9777 2.00000 106 -3.9301 2.00000 107 -3.9233 2.00000 108 -3.8835 2.00000 109 -3.8674 2.00000 110 -3.8517 2.00000 111 -3.8124 2.00000 112 -3.8079 2.00000 113 -3.7253 2.00000 114 -3.6946 2.00000 115 -3.6236 2.00000 116 -3.5942 2.00000 117 -3.5623 2.00000 118 -3.5476 2.00000 119 -3.5393 2.00000 120 -3.5133 2.00000 121 -3.4739 2.00000 122 -3.4703 2.00000 123 -3.4362 2.00000 124 -3.4284 2.00000 125 -3.3818 2.00000 126 -3.3720 2.00000 127 -3.1919 2.00000 128 -3.1833 2.00000 129 -3.0101 2.00000 130 -2.9987 2.00000 131 -2.7400 2.00000 132 -2.7241 2.00000 133 -2.6728 2.00000 134 -2.6417 2.00000 135 -2.6069 2.00000 136 -2.5697 2.00000 137 -2.5304 2.00000 138 -2.5121 2.00000 139 -2.4768 2.00000 140 -2.4419 2.00000 141 -2.3796 2.00000 142 -2.3746 2.00000 143 -2.3341 2.00000 144 -2.3200 2.00000 145 -2.1615 2.00000 146 -2.1320 2.00000 147 -2.0024 2.00000 148 -1.9277 2.00000 149 -1.7909 2.00000 150 -1.7758 2.00000 151 -1.7739 2.00000 152 -1.7590 2.00000 153 -1.7439 2.00000 154 -1.7330 2.00000 155 -1.7274 2.00000 156 -1.7169 2.00000 157 -1.6859 2.00000 158 -1.6660 2.00000 159 -1.6240 2.00000 160 -1.6046 2.00000 161 4.0229 0.00000 162 4.3077 0.00000 163 4.5144 0.00000 164 5.1660 0.00000 165 5.5742 0.00000 166 6.1374 0.00000 167 6.3808 0.00000 168 6.5256 0.00000 169 6.6835 0.00000 170 6.7438 0.00000 171 6.8019 0.00000 172 6.9101 0.00000 173 6.9995 0.00000 174 7.1091 0.00000 175 7.2051 0.00000 176 7.2490 0.00000 177 7.2831 0.00000 178 7.3450 0.00000 179 7.4109 0.00000 180 7.5145 0.00000 181 7.6374 0.00000 182 7.6913 0.00000 183 7.6955 0.00000 184 7.7781 0.00000 185 7.7933 0.00000 186 7.8992 0.00000 187 7.9579 0.00000 188 7.9643 0.00000 189 8.0271 0.00000 190 8.0954 0.00000 191 8.1829 0.00000 192 8.2648 0.00000 193 8.2864 0.00000 194 8.4327 0.00000 195 8.4565 0.00000 196 8.5089 0.00000 197 8.5506 0.00000 198 8.6225 0.00000 199 8.7317 0.00000 200 8.7734 0.00000 201 8.9035 0.00000 202 8.9404 0.00000 203 9.0383 0.00000 204 9.1010 0.00000 205 9.1626 0.00000 206 9.2485 0.00000 207 9.3007 0.00000 208 9.3522 0.00000 209 9.4165 0.00000 210 9.5555 0.00000 211 9.6073 0.00000 212 9.7015 0.00000 213 9.7986 0.00000 214 9.8694 0.00000 215 9.9115 0.00000 216 9.9489 0.00000 217 10.1110 0.00000 218 10.1421 0.00000 219 10.1546 0.00000 220 10.1609 0.00000 221 10.2804 0.00000 222 10.2973 0.00000 223 10.3702 0.00000 224 10.4406 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1177 2.00000 2 -24.1175 2.00000 3 -24.1165 2.00000 4 -24.1160 2.00000 5 -20.7826 2.00000 6 -20.7826 2.00000 7 -20.6709 2.00000 8 -20.6701 2.00000 9 -20.4946 2.00000 10 -20.4904 2.00000 11 -20.4635 2.00000 12 -20.4487 2.00000 13 -20.3882 2.00000 14 -20.3794 2.00000 15 -20.3529 2.00000 16 -20.3396 2.00000 17 -20.3296 2.00000 18 -20.3050 2.00000 19 -20.2869 2.00000 20 -20.2706 2.00000 21 -20.2534 2.00000 22 -20.2385 2.00000 23 -20.2322 2.00000 24 -20.2206 2.00000 25 -20.1391 2.00000 26 -20.1286 2.00000 27 -20.0861 2.00000 28 -20.0772 2.00000 29 -19.8695 2.00000 30 -19.8668 2.00000 31 -19.8507 2.00000 32 -19.8370 2.00000 33 -19.8253 2.00000 34 -19.7979 2.00000 35 -19.7948 2.00000 36 -19.7802 2.00000 37 -19.6806 2.00000 38 -19.6698 2.00000 39 -19.6538 2.00000 40 -19.6359 2.00000 41 -10.1559 2.00000 42 -10.1039 2.00000 43 -10.0663 2.00000 44 -10.0083 2.00000 45 -8.8251 2.00000 46 -8.8125 2.00000 47 -8.7360 2.00000 48 -8.7311 2.00000 49 -8.6948 2.00000 50 -8.6807 2.00000 51 -8.6464 2.00000 52 -8.6141 2.00000 53 -8.5797 2.00000 54 -8.5611 2.00000 55 -8.5190 2.00000 56 -8.4504 2.00000 57 -8.4451 2.00000 58 -8.3877 2.00000 59 -8.3543 2.00000 60 -8.3269 2.00000 61 -8.2959 2.00000 62 -8.2525 2.00000 63 -8.2170 2.00000 64 -8.1639 2.00000 65 -8.0209 2.00000 66 -7.9791 2.00000 67 -7.9604 2.00000 68 -7.9352 2.00000 69 -7.2185 2.00000 70 -7.1617 2.00000 71 -7.1246 2.00000 72 -7.1147 2.00000 73 -7.0717 2.00000 74 -7.0366 2.00000 75 -6.9252 2.00000 76 -6.9058 2.00000 77 -6.7641 2.00000 78 -6.7459 2.00000 79 -6.7108 2.00000 80 -6.6693 2.00000 81 -6.3898 2.00000 82 -6.3878 2.00000 83 -6.2282 2.00000 84 -6.2149 2.00000 85 -5.5422 2.00000 86 -5.5330 2.00000 87 -5.4496 2.00000 88 -5.3715 2.00000 89 -5.3478 2.00000 90 -5.3307 2.00000 91 -5.1901 2.00000 92 -5.1667 2.00000 93 -5.1255 2.00000 94 -5.0890 2.00000 95 -5.0563 2.00000 96 -4.9791 2.00000 97 -4.9470 2.00000 98 -4.9055 2.00000 99 -4.8393 2.00000 100 -4.7840 2.00000 101 -4.6776 2.00000 102 -4.6254 2.00000 103 -4.5947 2.00000 104 -4.5566 2.00000 105 -3.9760 2.00000 106 -3.9656 2.00000 107 -3.9519 2.00000 108 -3.9242 2.00000 109 -3.8925 2.00000 110 -3.8486 2.00000 111 -3.8393 2.00000 112 -3.7990 2.00000 113 -3.7504 2.00000 114 -3.6444 2.00000 115 -3.6377 2.00000 116 -3.5950 2.00000 117 -3.5773 2.00000 118 -3.5631 2.00000 119 -3.5374 2.00000 120 -3.5288 2.00000 121 -3.4717 2.00000 122 -3.4590 2.00000 123 -3.4300 2.00000 124 -3.4271 2.00000 125 -3.3361 2.00000 126 -3.3286 2.00000 127 -3.1081 2.00000 128 -3.0993 2.00000 129 -2.9225 2.00000 130 -2.8895 2.00000 131 -2.8103 2.00000 132 -2.7909 2.00000 133 -2.7503 2.00000 134 -2.6464 2.00000 135 -2.6142 2.00000 136 -2.5721 2.00000 137 -2.5388 2.00000 138 -2.5268 2.00000 139 -2.4978 2.00000 140 -2.4780 2.00000 141 -2.4436 2.00000 142 -2.3781 2.00000 143 -2.3436 2.00000 144 -2.3347 2.00000 145 -2.2046 2.00000 146 -2.1553 2.00000 147 -1.9993 2.00000 148 -1.9291 2.00000 149 -1.7874 2.00000 150 -1.7820 2.00000 151 -1.7597 2.00000 152 -1.7501 2.00000 153 -1.7398 2.00000 154 -1.7311 2.00000 155 -1.7156 2.00000 156 -1.7086 2.00000 157 -1.6886 2.00000 158 -1.6733 2.00000 159 -1.6348 2.00000 160 -1.6171 2.00000 161 4.7591 0.00000 162 4.9026 0.00000 163 5.1959 0.00000 164 5.5457 0.00000 165 5.9859 0.00000 166 6.1199 0.00000 167 6.2046 0.00000 168 6.3341 0.00000 169 6.4920 0.00000 170 6.5435 0.00000 171 6.6752 0.00000 172 6.8388 0.00000 173 6.8898 0.00000 174 6.9251 0.00000 175 7.0540 0.00000 176 7.1245 0.00000 177 7.2397 0.00000 178 7.2637 0.00000 179 7.3031 0.00000 180 7.3689 0.00000 181 7.4007 0.00000 182 7.4600 0.00000 183 7.5025 0.00000 184 7.5482 0.00000 185 7.6709 0.00000 186 7.6975 0.00000 187 7.7277 0.00000 188 7.8484 0.00000 189 7.9617 0.00000 190 7.9780 0.00000 191 8.0312 0.00000 192 8.0838 0.00000 193 8.1307 0.00000 194 8.2266 0.00000 195 8.2833 0.00000 196 8.3369 0.00000 197 8.4437 0.00000 198 8.5520 0.00000 199 8.5937 0.00000 200 8.6204 0.00000 201 8.8477 0.00000 202 8.9220 0.00000 203 8.9390 0.00000 204 9.1194 0.00000 205 9.2871 0.00000 206 9.2911 0.00000 207 9.4423 0.00000 208 9.4654 0.00000 209 9.5798 0.00000 210 9.5993 0.00000 211 9.7326 0.00000 212 9.7657 0.00000 213 9.8272 0.00000 214 9.9640 0.00000 215 9.9766 0.00000 216 10.0477 0.00000 217 10.1314 0.00000 218 10.1792 0.00000 219 10.1982 0.00000 220 10.2645 0.00000 221 10.3610 0.00000 222 10.4060 0.00000 223 10.4475 0.00000 224 10.5632 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1155 2.00000 2 -24.1150 2.00000 3 -24.1146 2.00000 4 -24.1141 2.00000 5 -20.7375 2.00000 6 -20.7371 2.00000 7 -20.7225 2.00000 8 -20.7221 2.00000 9 -20.4850 2.00000 10 -20.4833 2.00000 11 -20.4385 2.00000 12 -20.4339 2.00000 13 -20.3973 2.00000 14 -20.3908 2.00000 15 -20.3586 2.00000 16 -20.3539 2.00000 17 -20.3517 2.00000 18 -20.3488 2.00000 19 -20.2853 2.00000 20 -20.2594 2.00000 21 -20.2534 2.00000 22 -20.2449 2.00000 23 -20.2402 2.00000 24 -20.2275 2.00000 25 -20.1580 2.00000 26 -20.1546 2.00000 27 -20.0951 2.00000 28 -20.0888 2.00000 29 -19.8869 2.00000 30 -19.8654 2.00000 31 -19.8628 2.00000 32 -19.8403 2.00000 33 -19.7919 2.00000 34 -19.7914 2.00000 35 -19.7797 2.00000 36 -19.7749 2.00000 37 -19.6461 2.00000 38 -19.6425 2.00000 39 -19.6273 2.00000 40 -19.6246 2.00000 41 -10.1939 2.00000 42 -10.1627 2.00000 43 -10.0838 2.00000 44 -10.0466 2.00000 45 -8.7963 2.00000 46 -8.7689 2.00000 47 -8.7353 2.00000 48 -8.7147 2.00000 49 -8.6724 2.00000 50 -8.6192 2.00000 51 -8.5960 2.00000 52 -8.5813 2.00000 53 -8.5714 2.00000 54 -8.5653 2.00000 55 -8.5318 2.00000 56 -8.5234 2.00000 57 -8.4328 2.00000 58 -8.3831 2.00000 59 -8.3530 2.00000 60 -8.3156 2.00000 61 -8.3037 2.00000 62 -8.1897 2.00000 63 -8.1716 2.00000 64 -8.1257 2.00000 65 -7.9599 2.00000 66 -7.9207 2.00000 67 -7.8631 2.00000 68 -7.8473 2.00000 69 -7.2496 2.00000 70 -7.2351 2.00000 71 -7.1946 2.00000 72 -7.1882 2.00000 73 -7.1592 2.00000 74 -7.1477 2.00000 75 -6.9644 2.00000 76 -6.9564 2.00000 77 -6.7079 2.00000 78 -6.6814 2.00000 79 -6.6144 2.00000 80 -6.5989 2.00000 81 -6.3713 2.00000 82 -6.3574 2.00000 83 -6.2149 2.00000 84 -6.2141 2.00000 85 -5.4963 2.00000 86 -5.4831 2.00000 87 -5.4502 2.00000 88 -5.4446 2.00000 89 -5.3500 2.00000 90 -5.3473 2.00000 91 -5.2924 2.00000 92 -5.2425 2.00000 93 -5.1672 2.00000 94 -5.1344 2.00000 95 -5.0732 2.00000 96 -5.0565 2.00000 97 -4.9983 2.00000 98 -4.9610 2.00000 99 -4.9029 2.00000 100 -4.8813 2.00000 101 -4.7254 2.00000 102 -4.6156 2.00000 103 -4.5425 2.00000 104 -4.5072 2.00000 105 -4.0370 2.00000 106 -3.9853 2.00000 107 -3.9606 2.00000 108 -3.9118 2.00000 109 -3.8781 2.00000 110 -3.8379 2.00000 111 -3.8052 2.00000 112 -3.7809 2.00000 113 -3.6432 2.00000 114 -3.6289 2.00000 115 -3.6218 2.00000 116 -3.6098 2.00000 117 -3.5887 2.00000 118 -3.5824 2.00000 119 -3.5502 2.00000 120 -3.5313 2.00000 121 -3.4599 2.00000 122 -3.4320 2.00000 123 -3.4314 2.00000 124 -3.4213 2.00000 125 -3.3167 2.00000 126 -3.3140 2.00000 127 -3.0628 2.00000 128 -3.0608 2.00000 129 -2.8861 2.00000 130 -2.8589 2.00000 131 -2.8378 2.00000 132 -2.7492 2.00000 133 -2.7446 2.00000 134 -2.7235 2.00000 135 -2.6329 2.00000 136 -2.5901 2.00000 137 -2.5354 2.00000 138 -2.5190 2.00000 139 -2.5122 2.00000 140 -2.4972 2.00000 141 -2.4809 2.00000 142 -2.4691 2.00000 143 -2.3413 2.00000 144 -2.3216 2.00000 145 -2.2005 2.00000 146 -2.1752 2.00000 147 -1.9721 2.00000 148 -1.9638 2.00000 149 -1.8064 2.00000 150 -1.7589 2.00000 151 -1.7551 2.00000 152 -1.7275 2.00000 153 -1.7164 2.00000 154 -1.7144 2.00000 155 -1.7095 2.00000 156 -1.7075 2.00000 157 -1.7068 2.00000 158 -1.6856 2.00000 159 -1.6520 2.00000 160 -1.6269 2.00000 161 5.5207 0.00000 162 5.5764 0.00000 163 5.6555 0.00000 164 5.7592 0.00000 165 5.9395 0.00000 166 6.0096 0.00000 167 6.0391 0.00000 168 6.2466 0.00000 169 6.3846 0.00000 170 6.5141 0.00000 171 6.5950 0.00000 172 6.6652 0.00000 173 6.7885 0.00000 174 6.9278 0.00000 175 6.9307 0.00000 176 6.9645 0.00000 177 7.1273 0.00000 178 7.1693 0.00000 179 7.1743 0.00000 180 7.3081 0.00000 181 7.3664 0.00000 182 7.3734 0.00000 183 7.4158 0.00000 184 7.4453 0.00000 185 7.4874 0.00000 186 7.5839 0.00000 187 7.6487 0.00000 188 7.6838 0.00000 189 7.6931 0.00000 190 7.8048 0.00000 191 7.8078 0.00000 192 7.8766 0.00000 193 8.1240 0.00000 194 8.2256 0.00000 195 8.2266 0.00000 196 8.2538 0.00000 197 8.3104 0.00000 198 8.4144 0.00000 199 8.5610 0.00000 200 8.5748 0.00000 201 8.5964 0.00000 202 8.9188 0.00000 203 8.9378 0.00000 204 9.1711 0.00000 205 9.2208 0.00000 206 9.2943 0.00000 207 9.5608 0.00000 208 9.6251 0.00000 209 9.6730 0.00000 210 9.6964 0.00000 211 9.7252 0.00000 212 9.8206 0.00000 213 10.0179 0.00000 214 10.0408 0.00000 215 10.1351 0.00000 216 10.1688 0.00000 217 10.1860 0.00000 218 10.3286 0.00000 219 10.3758 0.00000 220 10.4463 0.00000 221 10.5224 0.00000 222 10.5328 0.00000 223 10.6637 0.00000 224 10.7400 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1179 2.00000 2 -24.1175 2.00000 3 -24.1169 2.00000 4 -24.1159 2.00000 5 -20.7821 2.00000 6 -20.7814 2.00000 7 -20.6709 2.00000 8 -20.6686 2.00000 9 -20.5049 2.00000 10 -20.4844 2.00000 11 -20.4633 2.00000 12 -20.4484 2.00000 13 -20.4201 2.00000 14 -20.4000 2.00000 15 -20.3596 2.00000 16 -20.3349 2.00000 17 -20.3247 2.00000 18 -20.2988 2.00000 19 -20.2923 2.00000 20 -20.2794 2.00000 21 -20.2624 2.00000 22 -20.2305 2.00000 23 -20.2274 2.00000 24 -20.2069 2.00000 25 -20.1327 2.00000 26 -20.1044 2.00000 27 -20.0980 2.00000 28 -20.0773 2.00000 29 -19.8610 2.00000 30 -19.8582 2.00000 31 -19.8475 2.00000 32 -19.8264 2.00000 33 -19.8226 2.00000 34 -19.8031 2.00000 35 -19.8016 2.00000 36 -19.7763 2.00000 37 -19.6823 2.00000 38 -19.6806 2.00000 39 -19.6401 2.00000 40 -19.6298 2.00000 41 -10.1820 2.00000 42 -10.1175 2.00000 43 -10.1026 2.00000 44 -10.0313 2.00000 45 -8.8362 2.00000 46 -8.7885 2.00000 47 -8.7689 2.00000 48 -8.7250 2.00000 49 -8.6897 2.00000 50 -8.6823 2.00000 51 -8.6350 2.00000 52 -8.6039 2.00000 53 -8.5784 2.00000 54 -8.5657 2.00000 55 -8.5152 2.00000 56 -8.4648 2.00000 57 -8.4334 2.00000 58 -8.3982 2.00000 59 -8.3519 2.00000 60 -8.3260 2.00000 61 -8.3131 2.00000 62 -8.2788 2.00000 63 -8.2561 2.00000 64 -8.2113 2.00000 65 -8.0437 2.00000 66 -7.9902 2.00000 67 -7.9258 2.00000 68 -7.8878 2.00000 69 -7.1711 2.00000 70 -7.1294 2.00000 71 -7.0808 2.00000 72 -7.0318 2.00000 73 -7.0072 2.00000 74 -6.9678 2.00000 75 -6.9495 2.00000 76 -6.8768 2.00000 77 -6.8052 2.00000 78 -6.7362 2.00000 79 -6.7007 2.00000 80 -6.6406 2.00000 81 -6.4465 2.00000 82 -6.4447 2.00000 83 -6.2480 2.00000 84 -6.2386 2.00000 85 -5.5866 2.00000 86 -5.5719 2.00000 87 -5.4864 2.00000 88 -5.3603 2.00000 89 -5.2907 2.00000 90 -5.2767 2.00000 91 -5.1802 2.00000 92 -5.1558 2.00000 93 -5.1176 2.00000 94 -5.0644 2.00000 95 -4.9656 2.00000 96 -4.9369 2.00000 97 -4.9167 2.00000 98 -4.8469 2.00000 99 -4.8268 2.00000 100 -4.7694 2.00000 101 -4.6741 2.00000 102 -4.6469 2.00000 103 -4.6182 2.00000 104 -4.5314 2.00000 105 -4.0380 2.00000 106 -4.0235 2.00000 107 -3.9825 2.00000 108 -3.9564 2.00000 109 -3.9115 2.00000 110 -3.8822 2.00000 111 -3.8497 2.00000 112 -3.8254 2.00000 113 -3.7959 2.00000 114 -3.6651 2.00000 115 -3.6447 2.00000 116 -3.6050 2.00000 117 -3.5915 2.00000 118 -3.5784 2.00000 119 -3.5287 2.00000 120 -3.5083 2.00000 121 -3.4812 2.00000 122 -3.4549 2.00000 123 -3.4377 2.00000 124 -3.4339 2.00000 125 -3.3535 2.00000 126 -3.3326 2.00000 127 -3.0795 2.00000 128 -3.0738 2.00000 129 -2.9594 2.00000 130 -2.8967 2.00000 131 -2.8169 2.00000 132 -2.7891 2.00000 133 -2.7833 2.00000 134 -2.6062 2.00000 135 -2.5853 2.00000 136 -2.5547 2.00000 137 -2.5335 2.00000 138 -2.5237 2.00000 139 -2.4977 2.00000 140 -2.4723 2.00000 141 -2.4529 2.00000 142 -2.3785 2.00000 143 -2.3419 2.00000 144 -2.3305 2.00000 145 -2.2022 2.00000 146 -2.1487 2.00000 147 -2.0247 2.00000 148 -1.9126 2.00000 149 -1.8167 2.00000 150 -1.8058 2.00000 151 -1.7781 2.00000 152 -1.7599 2.00000 153 -1.7508 2.00000 154 -1.7349 2.00000 155 -1.7229 2.00000 156 -1.7039 2.00000 157 -1.6612 2.00000 158 -1.6469 2.00000 159 -1.6260 2.00000 160 -1.6107 2.00000 161 5.0087 0.00000 162 5.1408 0.00000 163 5.3834 0.00000 164 5.6181 0.00000 165 5.7217 0.00000 166 5.8186 0.00000 167 5.9830 0.00000 168 6.2022 0.00000 169 6.3707 0.00000 170 6.5189 0.00000 171 6.5413 0.00000 172 6.9022 0.00000 173 6.9372 0.00000 174 6.9611 0.00000 175 7.0776 0.00000 176 7.1334 0.00000 177 7.2038 0.00000 178 7.2707 0.00000 179 7.3645 0.00000 180 7.3987 0.00000 181 7.4501 0.00000 182 7.4562 0.00000 183 7.5137 0.00000 184 7.5991 0.00000 185 7.6946 0.00000 186 7.7484 0.00000 187 7.8161 0.00000 188 7.8608 0.00000 189 7.9509 0.00000 190 7.9900 0.00000 191 8.0579 0.00000 192 8.1134 0.00000 193 8.1900 0.00000 194 8.2781 0.00000 195 8.3714 0.00000 196 8.4647 0.00000 197 8.5298 0.00000 198 8.6137 0.00000 199 8.6506 0.00000 200 8.7961 0.00000 201 8.9264 0.00000 202 9.0242 0.00000 203 9.0558 0.00000 204 9.0799 0.00000 205 9.1927 0.00000 206 9.2604 0.00000 207 9.3958 0.00000 208 9.4576 0.00000 209 9.5233 0.00000 210 9.6233 0.00000 211 9.6433 0.00000 212 9.6647 0.00000 213 9.7501 0.00000 214 9.8807 0.00000 215 10.0154 0.00000 216 10.0562 0.00000 217 10.1187 0.00000 218 10.1605 0.00000 219 10.2255 0.00000 220 10.2436 0.00000 221 10.3146 0.00000 222 10.3811 0.00000 223 10.4642 0.00000 224 10.5171 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.995 9.592 0.000 -0.000 -0.000 0.000 -0.000 -0.000 9.592 30.536 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 7.065 0.001 -0.000 10.438 0.001 -0.001 -0.000 -0.000 0.001 7.065 0.001 0.001 10.438 0.001 -0.000 -0.000 -0.000 0.001 7.066 -0.001 0.001 10.439 0.000 0.000 10.438 0.001 -0.001 14.559 0.002 -0.001 -0.000 -0.000 0.001 10.438 0.001 0.002 14.558 0.002 -0.000 0.000 -0.001 0.001 10.439 -0.001 0.002 14.560 -0.000 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.932 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.001 -0.001 0.005 0.002 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.112 -0.000 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.113 0.001 0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.001 0.114 -0.000 0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.013 0.000 -0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.047 -0.013 0.004 0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.014 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.017 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.017 0.033 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2754026 Edisp (eV): -5.59760 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 446.34502 446.34502 446.34502 Ewald -3590.05929 -3032.06175 -3703.80652 0.00000 -0.00000 1000.47159 Hartree 2625.21942 2866.62906 2652.19911 -0.00000 -0.00000 407.27288 E(xc) -1473.74516 -1471.22246 -1474.43613 0.00025 0.00004 3.46253 Local -3517.54217 -4233.35627 -3478.03639 0.00302 -0.00002 -1246.44810 n-local -849.84040 -852.05943 -852.99135 0.00031 0.00020 3.37239 augment 214.83629 209.47954 217.85563 -0.00084 -0.00020 -10.53035 Kinetic 6150.65314 6070.20623 6198.81359 0.00046 0.00008 -160.34678 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.77786 -7.73809 -7.97112 0.00000 0.00000 0.13926 ------------------------------------------------------------------------------------- Total -1.91101 -3.77814 -2.02817 0.00000 0.00000 -2.60657 in kB -3.46098 -6.84249 -3.67317 0.00000 0.00000 -4.72070 external pressure = -4.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 884.65 direct lattice vectors reciprocal lattice vectors 10.096211258 0.000000000 0.015338959 0.099023949 -0.137939259 0.015209360 5.048105629 3.624783872 0.007669479 0.000000000 0.275878517 0.000000000 -3.711953552 0.000000000 24.167505159 -0.000062850 0.000000000 0.041368221 length of vectors 10.096222910 6.214699299 24.450908056 0.170482568 0.275878517 0.041368269 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.367E-13 0.697E-14 0.853E-14 0.306E-15 0.511E-14 -.682E-13 -.631E-29 0.000E+00 -.505E-28 0.115E-12 0.189E-12 0.327E-11 -.777E-14 0.307E-13 0.358E-13 0.663E-14 -.439E-14 0.497E-13 0.631E-28 0.000E+00 0.000E+00 0.137E-12 -.420E-12 -.206E-11 0.709E-05 -.116E+01 -.116E-04 0.334E-11 0.914E+00 -.359E-11 -.506E-17 0.224E+00 -.402E-20 0.316E-07 0.153E-02 0.671E-06 -.709E-05 0.116E+01 0.116E-04 -.333E-11 -.914E+00 0.359E-11 -.219E-17 -.224E+00 0.381E-20 -.316E-07 -.153E-02 -.671E-06 -.123E+02 -.295E+01 -.222E+02 0.127E+02 0.254E+01 0.226E+02 -.507E+00 0.328E+00 -.218E+00 0.196E-01 0.818E-02 -.741E-01 0.123E+02 -.295E+01 0.222E+02 -.127E+02 0.254E+01 -.226E+02 0.507E+00 0.328E+00 0.218E+00 -.196E-01 0.818E-02 0.741E-01 0.123E+02 0.295E+01 0.222E+02 -.127E+02 -.254E+01 -.226E+02 0.507E+00 -.328E+00 0.218E+00 -.196E-01 -.818E-02 0.741E-01 -.123E+02 0.295E+01 -.222E+02 0.127E+02 -.254E+01 0.226E+02 -.507E+00 -.328E+00 -.218E+00 0.196E-01 -.818E-02 -.741E-01 0.144E+03 -.163E+03 -.610E+02 -.173E+03 0.192E+03 0.706E+02 0.284E+02 -.291E+02 -.948E+01 -.155E-01 -.228E-02 -.630E-01 -.144E+03 -.163E+03 0.610E+02 0.173E+03 0.192E+03 -.706E+02 -.284E+02 -.291E+02 0.948E+01 0.155E-01 -.228E-02 0.630E-01 -.144E+03 0.163E+03 0.610E+02 0.173E+03 -.192E+03 -.706E+02 -.284E+02 0.291E+02 0.948E+01 0.155E-01 0.228E-02 0.630E-01 0.144E+03 0.163E+03 -.610E+02 -.173E+03 -.192E+03 0.706E+02 0.284E+02 0.291E+02 -.948E+01 -.155E-01 0.228E-02 -.630E-01 -.168E+03 0.547E+01 -.171E+03 0.199E+03 -.650E+01 0.201E+03 -.305E+02 0.101E+01 -.305E+02 0.215E-01 0.539E-03 -.907E-01 0.168E+03 0.547E+01 0.171E+03 -.199E+03 -.650E+01 -.201E+03 0.305E+02 0.101E+01 0.305E+02 -.215E-01 0.538E-03 0.907E-01 0.168E+03 -.547E+01 0.171E+03 -.199E+03 0.650E+01 -.201E+03 0.305E+02 -.101E+01 0.305E+02 -.215E-01 -.539E-03 0.907E-01 -.168E+03 -.547E+01 -.171E+03 0.199E+03 0.650E+01 0.201E+03 -.305E+02 -.101E+01 -.305E+02 0.215E-01 -.538E-03 -.907E-01 -.113E+03 -.605E+02 0.208E+03 0.130E+03 0.694E+02 -.246E+03 -.169E+02 -.881E+01 0.382E+02 0.310E-01 -.817E-02 -.585E-01 0.113E+03 -.605E+02 -.208E+03 -.130E+03 0.694E+02 0.246E+03 0.169E+02 -.881E+01 -.382E+02 -.310E-01 -.817E-02 0.585E-01 0.113E+03 0.605E+02 -.208E+03 -.130E+03 -.694E+02 0.246E+03 0.169E+02 0.881E+01 -.382E+02 -.310E-01 0.817E-02 0.585E-01 -.113E+03 0.605E+02 0.208E+03 0.130E+03 -.694E+02 -.246E+03 -.169E+02 0.881E+01 0.382E+02 0.310E-01 0.817E-02 -.585E-01 0.105E+03 0.218E+03 -.126E+02 -.125E+03 -.255E+03 0.113E+02 0.203E+02 0.376E+02 0.126E+01 0.244E-03 0.603E-02 -.515E-01 -.105E+03 0.218E+03 0.126E+02 0.125E+03 -.255E+03 -.113E+02 -.203E+02 0.376E+02 -.126E+01 -.243E-03 0.603E-02 0.515E-01 -.105E+03 -.218E+03 0.126E+02 0.125E+03 0.255E+03 -.113E+02 -.203E+02 -.376E+02 -.126E+01 -.244E-03 -.603E-02 0.515E-01 0.105E+03 -.218E+03 -.126E+02 -.125E+03 0.255E+03 0.113E+02 0.203E+02 -.376E+02 0.126E+01 0.243E-03 -.603E-02 -.515E-01 -.313E+02 -.330E+02 0.358E+02 0.362E+02 0.205E+02 -.681E+02 -.485E+01 0.126E+02 0.323E+02 -.376E-01 -.134E-01 -.325E-01 0.313E+02 -.330E+02 -.358E+02 -.362E+02 0.205E+02 0.681E+02 0.485E+01 0.126E+02 -.323E+02 0.376E-01 -.134E-01 0.325E-01 0.313E+02 0.330E+02 -.358E+02 -.362E+02 -.205E+02 0.681E+02 0.485E+01 -.126E+02 -.323E+02 0.376E-01 0.134E-01 0.325E-01 -.313E+02 0.330E+02 0.358E+02 0.362E+02 -.205E+02 -.681E+02 -.485E+01 -.126E+02 0.323E+02 -.376E-01 0.134E-01 -.325E-01 0.397E+02 -.207E+02 -.912E+01 -.534E+02 0.515E+02 -.123E+01 0.137E+02 -.308E+02 0.104E+02 -.986E-02 0.162E-02 -.512E-01 -.397E+02 -.207E+02 0.912E+01 0.534E+02 0.515E+02 0.123E+01 -.137E+02 -.308E+02 -.104E+02 0.986E-02 0.162E-02 0.512E-01 -.397E+02 0.207E+02 0.912E+01 0.534E+02 -.515E+02 0.123E+01 -.137E+02 0.308E+02 -.104E+02 0.986E-02 -.162E-02 0.512E-01 0.397E+02 0.207E+02 -.912E+01 -.534E+02 -.515E+02 -.123E+01 0.137E+02 0.308E+02 0.104E+02 -.986E-02 -.162E-02 -.512E-01 0.688E+01 0.447E+02 -.309E+02 0.225E+02 -.634E+02 0.304E+02 -.295E+02 0.187E+02 0.402E+00 0.217E-01 -.192E-01 -.244E-01 -.688E+01 0.447E+02 0.309E+02 -.225E+02 -.634E+02 -.304E+02 0.295E+02 0.187E+02 -.402E+00 -.217E-01 -.192E-01 0.244E-01 -.688E+01 -.447E+02 0.309E+02 -.225E+02 0.634E+02 -.304E+02 0.295E+02 -.187E+02 -.402E+00 -.217E-01 0.192E-01 0.244E-01 0.688E+01 -.447E+02 -.309E+02 0.225E+02 0.634E+02 0.304E+02 -.295E+02 -.187E+02 0.402E+00 0.217E-01 0.192E-01 -.244E-01 0.805E+01 -.660E+01 0.462E+02 -.426E+01 -.178E+01 -.812E+02 -.398E+01 0.854E+01 0.351E+02 0.856E-01 -.400E-01 0.464E-01 -.805E+01 -.660E+01 -.462E+02 0.426E+01 -.178E+01 0.812E+02 0.398E+01 0.854E+01 -.351E+02 -.856E-01 -.400E-01 -.464E-01 -.805E+01 0.660E+01 -.462E+02 0.426E+01 0.178E+01 0.812E+02 0.398E+01 -.854E+01 -.351E+02 -.856E-01 0.400E-01 -.464E-01 0.805E+01 0.660E+01 0.462E+02 -.426E+01 0.178E+01 -.812E+02 -.398E+01 -.854E+01 0.351E+02 0.856E-01 0.400E-01 0.464E-01 0.704E+01 -.166E+02 -.724E+01 0.906E+01 0.462E+02 0.827E+01 -.160E+02 -.297E+02 -.958E+00 -.200E-02 0.410E-01 0.104E-01 -.704E+01 -.166E+02 0.724E+01 -.906E+01 0.462E+02 -.827E+01 0.160E+02 -.297E+02 0.958E+00 0.200E-02 0.410E-01 -.104E-01 -.704E+01 0.166E+02 0.724E+01 -.906E+01 -.462E+02 -.827E+01 0.160E+02 0.297E+02 0.958E+00 0.200E-02 -.410E-01 -.104E-01 0.704E+01 0.166E+02 -.724E+01 0.906E+01 -.462E+02 0.827E+01 -.160E+02 0.297E+02 -.958E+00 -.200E-02 -.410E-01 0.104E-01 0.155E+02 -.752E+01 -.639E+01 -.109E+02 0.933E+01 0.392E+02 -.474E+01 -.184E+01 -.329E+02 0.463E-01 -.843E-02 -.488E-01 -.155E+02 -.752E+01 0.639E+01 0.109E+02 0.933E+01 -.392E+02 0.474E+01 -.184E+01 0.329E+02 -.463E-01 -.843E-02 0.488E-01 -.155E+02 0.752E+01 0.639E+01 0.109E+02 -.933E+01 -.392E+02 0.474E+01 0.184E+01 0.329E+02 -.463E-01 0.843E-02 0.488E-01 0.155E+02 0.752E+01 -.639E+01 -.109E+02 -.933E+01 0.392E+02 -.474E+01 0.184E+01 -.329E+02 0.463E-01 0.843E-02 -.488E-01 -.323E+02 0.167E+01 -.479E+02 0.367E+02 -.353E+01 0.543E+02 -.446E+01 0.197E+01 -.624E+01 -.154E-02 -.143E-02 -.573E-02 0.323E+02 0.167E+01 0.479E+02 -.367E+02 -.353E+01 -.543E+02 0.446E+01 0.197E+01 0.624E+01 0.154E-02 -.143E-02 0.573E-02 0.323E+02 -.167E+01 0.479E+02 -.367E+02 0.353E+01 -.543E+02 0.446E+01 -.197E+01 0.624E+01 0.154E-02 0.143E-02 0.573E-02 -.323E+02 -.167E+01 -.479E+02 0.367E+02 0.353E+01 0.543E+02 -.446E+01 -.197E+01 -.624E+01 -.154E-02 0.143E-02 -.573E-02 0.225E+02 -.516E+02 -.792E+01 -.271E+02 0.578E+02 0.955E+01 0.464E+01 -.614E+01 -.151E+01 -.602E-02 0.284E-02 -.344E-02 -.225E+02 -.516E+02 0.792E+01 0.271E+02 0.578E+02 -.955E+01 -.464E+01 -.614E+01 0.151E+01 0.602E-02 0.284E-02 0.344E-02 -.225E+02 0.516E+02 0.792E+01 0.271E+02 -.578E+02 -.955E+01 -.464E+01 0.614E+01 0.151E+01 0.602E-02 -.284E-02 0.344E-02 0.225E+02 0.516E+02 -.792E+01 -.271E+02 -.578E+02 0.955E+01 0.464E+01 0.614E+01 -.151E+01 -.602E-02 -.284E-02 -.344E-02 0.264E+02 0.485E+02 0.621E+01 -.302E+02 -.553E+02 -.654E+01 0.386E+01 0.678E+01 0.406E+00 -.179E-02 -.383E-02 -.548E-02 -.264E+02 0.485E+02 -.621E+01 0.302E+02 -.553E+02 0.654E+01 -.386E+01 0.678E+01 -.406E+00 0.179E-02 -.383E-02 0.548E-02 -.264E+02 -.485E+02 -.621E+01 0.302E+02 0.553E+02 0.654E+01 -.386E+01 -.678E+01 -.406E+00 0.179E-02 0.383E-02 0.548E-02 0.264E+02 -.485E+02 0.621E+01 -.302E+02 0.553E+02 -.654E+01 0.386E+01 -.678E+01 0.406E+00 -.179E-02 0.383E-02 -.548E-02 -.398E+02 0.140E+02 -.355E+02 0.465E+02 -.151E+02 0.399E+02 -.665E+01 0.903E+00 -.430E+01 -.128E-02 -.144E-03 -.906E-02 0.398E+02 0.140E+02 0.355E+02 -.465E+02 -.151E+02 -.399E+02 0.665E+01 0.903E+00 0.430E+01 0.129E-02 -.144E-03 0.906E-02 0.398E+02 -.140E+02 0.355E+02 -.465E+02 0.151E+02 -.399E+02 0.665E+01 -.903E+00 0.430E+01 0.128E-02 0.144E-03 0.906E-02 -.398E+02 -.140E+02 -.355E+02 0.465E+02 0.151E+02 0.399E+02 -.665E+01 -.903E+00 -.430E+01 -.129E-02 0.144E-03 -.906E-02 0.205E+02 -.319E+02 -.439E+02 -.225E+02 0.373E+02 0.500E+02 0.179E+01 -.533E+01 -.593E+01 0.811E-03 0.692E-03 -.257E-02 -.205E+02 -.319E+02 0.439E+02 0.225E+02 0.373E+02 -.500E+02 -.179E+01 -.533E+01 0.593E+01 -.811E-03 0.693E-03 0.257E-02 -.205E+02 0.319E+02 0.439E+02 0.225E+02 -.373E+02 -.500E+02 -.179E+01 0.533E+01 0.593E+01 -.811E-03 -.692E-03 0.257E-02 0.205E+02 0.319E+02 -.439E+02 -.225E+02 -.373E+02 0.500E+02 0.179E+01 0.533E+01 -.593E+01 0.811E-03 -.693E-03 -.257E-02 0.556E+02 0.160E+02 0.283E+02 -.618E+02 -.173E+02 -.333E+02 0.614E+01 0.141E+01 0.512E+01 -.328E-02 -.184E-02 -.329E-02 -.556E+02 0.160E+02 -.283E+02 0.618E+02 -.173E+02 0.333E+02 -.614E+01 0.141E+01 -.512E+01 0.328E-02 -.184E-02 0.329E-02 -.556E+02 -.160E+02 -.283E+02 0.618E+02 0.173E+02 0.333E+02 -.614E+01 -.141E+01 -.512E+01 0.328E-02 0.184E-02 0.329E-02 0.556E+02 -.160E+02 0.283E+02 -.618E+02 0.173E+02 -.333E+02 0.614E+01 -.141E+01 0.512E+01 -.328E-02 0.184E-02 -.329E-02 0.373E+02 0.268E+02 -.380E+02 -.423E+02 -.297E+02 0.433E+02 0.507E+01 0.306E+01 -.522E+01 -.615E-03 -.332E-02 0.149E-01 -.373E+02 0.268E+02 0.380E+02 0.423E+02 -.297E+02 -.433E+02 -.507E+01 0.306E+01 0.522E+01 0.615E-03 -.332E-02 -.149E-01 -.373E+02 -.268E+02 0.380E+02 0.423E+02 0.297E+02 -.433E+02 -.507E+01 -.306E+01 0.522E+01 0.615E-03 0.332E-02 -.149E-01 0.373E+02 -.268E+02 -.380E+02 -.423E+02 0.297E+02 0.433E+02 0.507E+01 -.306E+01 -.522E+01 -.615E-03 0.332E-02 0.149E-01 -.210E+02 -.467E+02 -.190E+02 0.242E+02 0.527E+02 0.224E+02 -.331E+01 -.596E+01 -.329E+01 0.595E-02 -.268E-03 0.963E-02 0.210E+02 -.467E+02 0.190E+02 -.242E+02 0.527E+02 -.224E+02 0.331E+01 -.596E+01 0.329E+01 -.595E-02 -.268E-03 -.963E-02 0.210E+02 0.467E+02 0.190E+02 -.242E+02 -.527E+02 -.224E+02 0.331E+01 0.596E+01 0.329E+01 -.595E-02 0.268E-03 -.963E-02 -.210E+02 0.467E+02 -.190E+02 0.242E+02 -.527E+02 0.224E+02 -.331E+01 0.596E+01 -.329E+01 0.595E-02 0.268E-03 0.963E-02 -.146E+02 0.494E+02 -.226E+02 0.174E+02 -.557E+02 0.262E+02 -.289E+01 0.631E+01 -.351E+01 0.274E-02 -.197E-02 0.100E-01 0.146E+02 0.494E+02 0.226E+02 -.174E+02 -.557E+02 -.262E+02 0.289E+01 0.631E+01 0.351E+01 -.274E-02 -.197E-02 -.100E-01 0.146E+02 -.494E+02 0.226E+02 -.174E+02 0.557E+02 -.262E+02 0.289E+01 -.631E+01 0.351E+01 -.274E-02 0.197E-02 -.100E-01 -.146E+02 -.494E+02 -.226E+02 0.174E+02 0.557E+02 0.262E+02 -.289E+01 -.631E+01 -.351E+01 0.274E-02 0.197E-02 0.100E-01 0.632E+02 0.114E+02 0.209E+02 -.709E+02 -.130E+02 -.238E+02 0.760E+01 0.137E+01 0.292E+01 0.219E-02 0.280E-02 0.600E-02 -.632E+02 0.114E+02 -.209E+02 0.709E+02 -.130E+02 0.238E+02 -.760E+01 0.137E+01 -.292E+01 -.219E-02 0.280E-02 -.600E-02 -.632E+02 -.114E+02 -.209E+02 0.709E+02 0.130E+02 0.238E+02 -.760E+01 -.137E+01 -.292E+01 -.219E-02 -.280E-02 -.600E-02 0.632E+02 -.114E+02 0.209E+02 -.709E+02 0.130E+02 -.238E+02 0.760E+01 -.137E+01 0.292E+01 0.219E-02 -.280E-02 0.600E-02 0.118E+02 0.431E+02 0.359E+02 -.131E+02 -.499E+02 -.400E+02 0.131E+01 0.682E+01 0.391E+01 0.299E-02 -.221E-02 -.114E-01 -.118E+02 0.431E+02 -.359E+02 0.131E+02 -.499E+02 0.400E+02 -.131E+01 0.682E+01 -.391E+01 -.299E-02 -.221E-02 0.114E-01 -.118E+02 -.431E+02 -.359E+02 0.131E+02 0.499E+02 0.400E+02 -.131E+01 -.682E+01 -.391E+01 -.299E-02 0.221E-02 0.114E-01 0.118E+02 -.431E+02 0.359E+02 -.131E+02 0.499E+02 -.400E+02 0.131E+01 -.682E+01 0.391E+01 0.299E-02 0.221E-02 -.114E-01 0.102E+02 -.416E+02 0.389E+02 -.111E+02 0.480E+02 -.436E+02 0.909E+00 -.645E+01 0.460E+01 0.320E-02 0.188E-02 -.115E-01 -.102E+02 -.416E+02 -.389E+02 0.111E+02 0.480E+02 0.436E+02 -.909E+00 -.645E+01 -.460E+01 -.320E-02 0.188E-02 0.115E-01 -.102E+02 0.416E+02 -.389E+02 0.111E+02 -.480E+02 0.436E+02 -.909E+00 0.645E+01 -.460E+01 -.320E-02 -.188E-02 0.115E-01 0.102E+02 0.416E+02 0.389E+02 -.111E+02 -.480E+02 -.436E+02 0.909E+00 0.645E+01 0.460E+01 0.320E-02 -.188E-02 -.115E-01 ----------------------------------------------------------------------------------------------- 0.460E-10 0.236E-10 0.427E-10 0.302E-13 -.398E-12 -.419E-12 0.140E-13 0.888E-15 0.204E-13 -.437E-11 -.423E-11 0.108E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -1.85598 0.00000 12.08375 0.000000 0.000000 -0.000000 4.12012 3.20102 6.04955 -0.000000 -0.030770 -0.000000 7.31225 0.42376 18.14097 0.000000 0.030770 -0.000000 8.32303 3.24020 2.98918 -0.005684 -0.067611 0.092427 10.01342 3.24020 9.12525 0.005684 -0.067611 -0.092427 3.10933 0.38458 21.20133 0.005684 0.067611 -0.092427 1.41895 0.38458 15.06526 -0.005684 0.067611 0.092427 2.27372 0.67737 3.30134 -0.198627 0.290896 0.035780 5.96651 0.67737 8.79775 0.198627 0.290896 -0.035780 9.15864 2.94742 20.88918 0.198627 -0.290896 -0.035780 5.46585 2.94742 15.39276 -0.198627 -0.290896 0.035780 9.35921 3.19237 4.04582 0.223384 -0.016432 0.261344 8.97724 3.19237 8.06861 -0.223384 -0.016432 -0.261344 2.07316 0.43241 20.14469 -0.223384 0.016432 -0.261344 2.45512 0.43241 16.12191 0.223384 0.016432 0.261344 8.94988 3.54737 1.66558 0.141641 0.110751 -0.278631 9.38657 3.54737 10.44885 -0.141641 0.110751 0.278631 2.48248 0.07742 22.52494 -0.141641 -0.110751 0.278631 2.04580 0.07742 13.74166 0.141641 -0.110751 -0.278631 7.62817 1.92497 2.88564 -0.118535 -0.285339 -0.090926 10.70827 1.92497 9.22879 0.118535 -0.285339 0.090926 3.80419 1.69981 21.30487 0.118535 0.285339 0.090926 0.72409 1.69981 14.96173 -0.118535 0.285339 -0.090926 10.83251 1.56064 1.12710 0.005511 0.089049 0.024407 7.50394 1.56064 10.98733 -0.005511 0.089049 -0.024407 0.59985 2.06415 23.06341 -0.005511 -0.089049 -0.024407 3.92843 2.06415 13.20319 0.005511 -0.089049 0.024407 5.15483 2.39314 1.65397 0.029993 -0.035203 0.027599 3.08540 2.39314 10.44512 -0.029993 -0.035203 -0.027599 6.27753 1.23165 22.53654 -0.029993 0.035203 -0.027599 8.34696 1.23165 13.74540 0.029993 0.035203 0.027599 8.14623 0.34778 0.53672 -0.125989 0.030125 -0.098934 0.09401 0.34778 11.56237 0.125989 0.030125 0.098934 -1.76197 -0.34778 23.64612 0.125989 -0.030125 0.098934 6.29025 -0.34778 12.62047 -0.125989 -0.030125 -0.098934 7.88271 1.06844 6.75454 -0.101434 0.120169 0.131248 10.45373 1.06844 5.35989 0.101434 0.120169 -0.131248 3.54965 2.55634 17.43598 0.101434 -0.120169 -0.131248 0.97863 2.55634 18.83062 -0.101434 -0.120169 0.131248 2.84512 1.78836 6.81588 0.132541 -0.047242 0.090323 5.39511 1.78836 5.28321 -0.132541 -0.047242 -0.090323 8.58724 1.83643 17.37464 -0.132541 0.047242 -0.090323 6.03725 1.83643 18.90730 0.132541 0.047242 0.090323 13.04536 3.19989 4.39548 -0.102993 -0.036230 -0.119963 5.29108 3.19989 7.71895 0.102993 -0.036230 0.119963 -1.61300 0.42489 19.79503 0.102993 0.036230 0.119963 6.14128 0.42489 16.47157 -0.102993 0.036230 -0.119963 1.27831 1.32832 1.90255 -0.030392 0.079633 0.062238 6.96192 1.32832 10.19654 0.030392 0.079633 -0.062238 0.05784 2.29647 22.27262 0.030392 -0.079633 -0.062238 4.47044 2.29647 13.99398 -0.030392 -0.079633 0.062238 10.25194 2.32995 1.34381 -0.015379 -0.025607 0.083341 8.08451 2.32995 10.77062 0.015379 -0.025607 -0.083341 1.18042 1.29483 22.84670 0.015379 0.025607 -0.083341 3.34786 1.29483 13.41990 -0.015379 0.025607 0.083341 4.68497 1.52394 1.61378 0.001883 -0.019966 0.046855 3.55526 1.52394 10.48531 -0.001883 -0.019966 -0.046855 6.74739 2.10085 22.57673 -0.001883 0.019966 -0.046855 7.87710 2.10085 13.70520 0.001883 0.019966 0.046855 5.97676 2.26211 2.17939 -0.003895 -0.150259 0.035882 2.26347 2.26211 9.91970 0.003895 -0.150259 -0.035882 5.45560 1.36267 22.01112 0.003895 0.150259 -0.035882 9.16889 1.36267 14.27082 -0.003895 0.150259 0.035882 7.90811 0.99332 1.23374 -0.170812 0.036636 0.103637 0.33213 0.99332 10.86535 0.170812 0.036636 -0.103637 3.52426 2.63146 22.95677 0.170812 -0.036636 -0.103637 11.10024 2.63146 13.32516 -0.170812 -0.036636 0.103637 7.39067 0.19933 -0.07337 -0.035714 0.095533 0.068603 0.84957 0.19933 12.17246 0.035714 0.095533 -0.068603 7.75365 3.42545 0.09638 0.035714 -0.095533 -0.068603 10.58280 3.42545 12.01805 -0.035714 -0.095533 0.068603 7.25386 0.69590 7.42234 0.001020 0.123699 0.093760 0.98637 0.69590 4.67676 -0.001020 0.123699 -0.093760 4.17850 2.92888 16.76818 -0.001020 -0.123699 -0.093760 10.44599 2.92888 19.51376 0.001020 -0.123699 0.093760 8.31125 1.84783 7.20647 -0.050931 -0.016833 0.072818 10.02520 1.84783 4.90796 0.050931 -0.016833 -0.072818 3.12112 1.77695 16.98404 0.050931 0.016833 -0.072818 1.40717 1.77695 19.28256 -0.050931 0.016833 0.072818 3.19634 0.97317 7.25670 -0.101342 0.017063 0.047497 5.04389 0.97317 4.84239 0.101342 0.017063 -0.047497 8.23602 2.65161 16.93382 0.101342 -0.017063 -0.047497 6.38847 2.65161 19.34812 -0.101342 -0.017063 0.047497 1.94814 1.60655 6.47255 -0.134850 -0.143989 -0.075556 6.29210 1.60655 5.62654 0.134850 -0.143989 0.075556 -0.61198 2.01823 17.70263 0.134850 0.143989 0.075556 5.14027 2.01823 18.56397 -0.134850 0.143989 -0.075556 2.78644 2.36858 3.87674 0.000276 0.047160 -0.102175 5.45380 2.36858 8.22235 -0.000276 0.047160 0.102175 -1.45028 1.25620 20.29844 -0.000276 -0.047160 0.102175 5.97856 1.25620 15.96816 0.000276 -0.047160 -0.102175 7.88384 0.35899 3.80076 0.025745 -0.025067 -0.070181 0.35640 0.35899 8.29833 -0.025745 -0.025067 0.070181 3.54853 3.26579 20.38975 -0.025745 0.025067 0.070181 11.07597 3.26579 15.89219 0.025745 0.025067 -0.070181 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.2076025182 eV energy without entropy= -511.2076025182 energy(sigma->0) = -511.20760252 d Force = 0.5879591E-01[ 0.465E-01, 0.711E-01] d Energy = 0.8690428E-01-0.281E-01 d Force = 0.9971004E+01[ 0.986E+01, 0.101E+02] d Ewald = 0.2802119E+02-0.181E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.086904 1 .order -0.084791 -0.101376 -0.068206 (g-gl).g = 0.259E+00 g.g = 0.249E+00 gl.gl = 0.293E+00 g(Force) = 0.217E+00 g(Stress)= 0.327E-01 ortho =-0.110E-01 gamma = 0.88224 trial = 0.42298 opt step = 1.29276 (harmonic = 1.29276) maximal distance =0.02564594 next E = -511.275615 (d E = -0.15492) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2381086E+00 (-0.3485068E+01) number of electron 319.9999957 magnetization augmentation part 24.2889112 magnetization free energy = -0.505848818543E+03 energy without entropy= -0.505848818543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2479964E+00 (-0.1122831E+00) number of electron 319.9999957 magnetization augmentation part 24.5486313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 1.3214 free energy = -0.505600822132E+03 energy without entropy= -0.505600822132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1909068E-01 (-0.1533245E-01) number of electron 319.9999957 magnetization augmentation part 24.6179921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 0.9522 1.3736 free energy = -0.505581731455E+03 energy without entropy= -0.505581731455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3105905E-02 (-0.1370909E-02) number of electron 319.9999957 magnetization augmentation part 24.5827199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 1.9549 1.0032 1.0032 free energy = -0.505578625551E+03 energy without entropy= -0.505578625551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.5975693E-03 (-0.1708936E-03) number of electron 319.9999957 magnetization augmentation part 24.5827199 magnetization free energy = -0.505578027981E+03 energy without entropy= -0.505578027981E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0544 2 -39.0544 3 -39.3350 4 -39.3350 5 -95.6744 6 -95.6744 7 -95.6744 8 -95.6744 9 -75.3360 10 -75.3360 11 -75.3360 12 -75.3360 13 -75.2880 14 -75.2880 15 -75.2880 16 -75.2880 17 -75.4045 18 -75.4046 19 -75.4045 20 -75.4046 21 -75.2670 22 -75.2670 23 -75.2670 24 -75.2670 25 -75.4921 26 -75.4921 27 -75.4921 28 -75.4921 29 -75.3076 30 -75.3076 31 -75.3076 32 -75.3076 33 -75.6080 34 -75.6081 35 -75.6080 36 -75.6081 37 -75.8548 38 -75.8548 39 -75.8548 40 -75.8548 41 -75.6131 42 -75.6131 43 -75.6131 44 -75.6131 45 -75.6158 46 -75.6158 47 -75.6158 48 -75.6158 49 -39.1104 50 -39.1104 51 -39.1104 52 -39.1104 53 -39.0009 54 -39.0009 55 -39.0009 56 -39.0009 57 -38.8325 58 -38.8326 59 -38.8325 60 -38.8326 61 -38.9516 62 -38.9516 63 -38.9516 64 -38.9516 65 -39.2676 66 -39.2676 67 -39.2676 68 -39.2676 69 -39.2212 70 -39.2211 71 -39.2212 72 -39.2211 73 -39.2955 74 -39.2954 75 -39.2955 76 -39.2954 77 -38.9791 78 -38.9791 79 -38.9791 80 -38.9791 81 -39.1432 82 -39.1432 83 -39.1432 84 -39.1432 85 -39.2517 86 -39.2517 87 -39.2517 88 -39.2517 89 -39.1011 90 -39.1012 91 -39.1011 92 -39.1012 93 -39.1458 94 -39.1458 95 -39.1458 96 -39.1458 E-fermi : -1.3415 XC(G=0): -8.2411 alpha+bet : -6.6639 Fermi energy: -1.3414618848 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1990 2.00000 2 -24.1980 2.00000 3 -24.1970 2.00000 4 -24.1960 2.00000 5 -20.7364 2.00000 6 -20.7304 2.00000 7 -20.5472 2.00000 8 -20.5082 2.00000 9 -20.4635 2.00000 10 -20.4317 2.00000 11 -20.3227 2.00000 12 -20.3102 2.00000 13 -20.3005 2.00000 14 -20.2841 2.00000 15 -20.2737 2.00000 16 -20.2641 2.00000 17 -20.2569 2.00000 18 -20.2426 2.00000 19 -20.2358 2.00000 20 -20.2186 2.00000 21 -20.1786 2.00000 22 -20.1713 2.00000 23 -20.1580 2.00000 24 -20.1551 2.00000 25 -20.0951 2.00000 26 -20.0814 2.00000 27 -20.0087 2.00000 28 -20.0010 2.00000 29 -19.8965 2.00000 30 -19.8924 2.00000 31 -19.8778 2.00000 32 -19.8737 2.00000 33 -19.8495 2.00000 34 -19.8435 2.00000 35 -19.8268 2.00000 36 -19.8143 2.00000 37 -19.7796 2.00000 38 -19.7785 2.00000 39 -19.7666 2.00000 40 -19.7640 2.00000 41 -9.8908 2.00000 42 -9.8521 2.00000 43 -9.8350 2.00000 44 -9.7936 2.00000 45 -8.8708 2.00000 46 -8.8351 2.00000 47 -8.8027 2.00000 48 -8.7429 2.00000 49 -8.7158 2.00000 50 -8.6921 2.00000 51 -8.6507 2.00000 52 -8.6241 2.00000 53 -8.5927 2.00000 54 -8.5394 2.00000 55 -8.5369 2.00000 56 -8.5168 2.00000 57 -8.5030 2.00000 58 -8.4799 2.00000 59 -8.4054 2.00000 60 -8.3725 2.00000 61 -8.2222 2.00000 62 -8.1960 2.00000 63 -8.1674 2.00000 64 -8.1567 2.00000 65 -8.1213 2.00000 66 -8.1174 2.00000 67 -8.0547 2.00000 68 -8.0468 2.00000 69 -7.2338 2.00000 70 -7.2106 2.00000 71 -7.2034 2.00000 72 -7.1867 2.00000 73 -7.0640 2.00000 74 -7.0089 2.00000 75 -6.8963 2.00000 76 -6.8229 2.00000 77 -6.7076 2.00000 78 -6.7066 2.00000 79 -6.5889 2.00000 80 -6.5721 2.00000 81 -6.1585 2.00000 82 -6.1552 2.00000 83 -6.1328 2.00000 84 -6.1094 2.00000 85 -5.5719 2.00000 86 -5.5463 2.00000 87 -5.4016 2.00000 88 -5.3741 2.00000 89 -5.2499 2.00000 90 -5.2377 2.00000 91 -5.0350 2.00000 92 -4.9777 2.00000 93 -4.9545 2.00000 94 -4.9250 2.00000 95 -4.8753 2.00000 96 -4.8107 2.00000 97 -4.7578 2.00000 98 -4.7576 2.00000 99 -4.7003 2.00000 100 -4.5950 2.00000 101 -4.5779 2.00000 102 -4.5491 2.00000 103 -4.4596 2.00000 104 -4.4306 2.00000 105 -3.9031 2.00000 106 -3.9004 2.00000 107 -3.8670 2.00000 108 -3.8597 2.00000 109 -3.8473 2.00000 110 -3.8322 2.00000 111 -3.8056 2.00000 112 -3.7724 2.00000 113 -3.7010 2.00000 114 -3.6852 2.00000 115 -3.6282 2.00000 116 -3.5656 2.00000 117 -3.4894 2.00000 118 -3.4737 2.00000 119 -3.4727 2.00000 120 -3.4648 2.00000 121 -3.4415 2.00000 122 -3.4354 2.00000 123 -3.4285 2.00000 124 -3.4255 2.00000 125 -3.3061 2.00000 126 -3.2938 2.00000 127 -3.1976 2.00000 128 -3.1946 2.00000 129 -3.0221 2.00000 130 -3.0196 2.00000 131 -2.6058 2.00000 132 -2.5931 2.00000 133 -2.5705 2.00000 134 -2.5696 2.00000 135 -2.5610 2.00000 136 -2.5587 2.00000 137 -2.4215 2.00000 138 -2.3952 2.00000 139 -2.3466 2.00000 140 -2.3460 2.00000 141 -2.3412 2.00000 142 -2.2754 2.00000 143 -2.2513 2.00000 144 -2.2202 2.00000 145 -2.0691 2.00000 146 -2.0476 2.00000 147 -1.9423 2.00000 148 -1.9180 2.00000 149 -1.7494 2.00000 150 -1.7469 2.00000 151 -1.7431 2.00000 152 -1.7421 2.00000 153 -1.7120 2.00000 154 -1.6938 2.00000 155 -1.6924 2.00000 156 -1.6847 2.00000 157 -1.6662 2.00000 158 -1.6356 2.00000 159 -1.6123 2.00000 160 -1.5813 2.00000 161 3.7222 0.00000 162 4.1528 0.00000 163 4.1914 0.00000 164 5.0834 0.00000 165 5.4572 0.00000 166 6.2242 0.00000 167 6.6523 0.00000 168 6.8015 0.00000 169 6.8721 0.00000 170 7.0185 0.00000 171 7.0358 0.00000 172 7.1666 0.00000 173 7.1770 0.00000 174 7.2346 0.00000 175 7.3643 0.00000 176 7.3694 0.00000 177 7.4583 0.00000 178 7.5382 0.00000 179 7.5929 0.00000 180 7.7220 0.00000 181 7.7735 0.00000 182 7.8688 0.00000 183 7.9458 0.00000 184 7.9928 0.00000 185 8.0007 0.00000 186 8.0614 0.00000 187 8.0634 0.00000 188 8.2283 0.00000 189 8.3767 0.00000 190 8.3780 0.00000 191 8.4639 0.00000 192 8.4911 0.00000 193 8.5445 0.00000 194 8.5809 0.00000 195 8.7336 0.00000 196 8.8143 0.00000 197 8.8892 0.00000 198 8.9371 0.00000 199 8.9805 0.00000 200 9.0448 0.00000 201 9.0964 0.00000 202 9.1503 0.00000 203 9.2035 0.00000 204 9.2535 0.00000 205 9.2951 0.00000 206 9.3996 0.00000 207 9.4204 0.00000 208 9.5071 0.00000 209 9.5940 0.00000 210 9.6020 0.00000 211 9.6356 0.00000 212 9.6393 0.00000 213 9.9086 0.00000 214 10.0079 0.00000 215 10.0615 0.00000 216 10.0842 0.00000 217 10.1032 0.00000 218 10.2328 0.00000 219 10.2478 0.00000 220 10.2861 0.00000 221 10.3476 0.00000 222 10.3594 0.00000 223 10.4694 0.00000 224 10.5009 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1943 2.00000 2 -24.1937 2.00000 3 -24.1929 2.00000 4 -24.1919 2.00000 5 -20.6904 2.00000 6 -20.6890 2.00000 7 -20.5410 2.00000 8 -20.5202 2.00000 9 -20.4797 2.00000 10 -20.4632 2.00000 11 -20.3860 2.00000 12 -20.3690 2.00000 13 -20.3526 2.00000 14 -20.3243 2.00000 15 -20.3106 2.00000 16 -20.2851 2.00000 17 -20.2665 2.00000 18 -20.2564 2.00000 19 -20.2521 2.00000 20 -20.2282 2.00000 21 -20.2159 2.00000 22 -20.2039 2.00000 23 -20.1759 2.00000 24 -20.1577 2.00000 25 -20.1289 2.00000 26 -20.0989 2.00000 27 -20.0852 2.00000 28 -20.0420 2.00000 29 -19.8795 2.00000 30 -19.8680 2.00000 31 -19.8575 2.00000 32 -19.8345 2.00000 33 -19.8244 2.00000 34 -19.8118 2.00000 35 -19.7908 2.00000 36 -19.7843 2.00000 37 -19.7235 2.00000 38 -19.7077 2.00000 39 -19.6649 2.00000 40 -19.6562 2.00000 41 -10.0990 2.00000 42 -10.0474 2.00000 43 -10.0186 2.00000 44 -9.9566 2.00000 45 -8.8312 2.00000 46 -8.8026 2.00000 47 -8.7116 2.00000 48 -8.7036 2.00000 49 -8.6915 2.00000 50 -8.6278 2.00000 51 -8.5816 2.00000 52 -8.5614 2.00000 53 -8.5129 2.00000 54 -8.5034 2.00000 55 -8.4667 2.00000 56 -8.4426 2.00000 57 -8.4097 2.00000 58 -8.3880 2.00000 59 -8.3472 2.00000 60 -8.3200 2.00000 61 -8.2953 2.00000 62 -8.2744 2.00000 63 -8.2348 2.00000 64 -8.1500 2.00000 65 -8.1077 2.00000 66 -8.0387 2.00000 67 -8.0022 2.00000 68 -7.9306 2.00000 69 -7.1414 2.00000 70 -7.1385 2.00000 71 -7.0304 2.00000 72 -7.0204 2.00000 73 -6.9430 2.00000 74 -6.9394 2.00000 75 -6.8667 2.00000 76 -6.8440 2.00000 77 -6.7412 2.00000 78 -6.7191 2.00000 79 -6.6318 2.00000 80 -6.6234 2.00000 81 -6.3232 2.00000 82 -6.3227 2.00000 83 -6.1753 2.00000 84 -6.1737 2.00000 85 -5.5287 2.00000 86 -5.5202 2.00000 87 -5.4068 2.00000 88 -5.2810 2.00000 89 -5.2047 2.00000 90 -5.1848 2.00000 91 -5.0770 2.00000 92 -5.0427 2.00000 93 -5.0219 2.00000 94 -4.9513 2.00000 95 -4.8192 2.00000 96 -4.8071 2.00000 97 -4.7919 2.00000 98 -4.7390 2.00000 99 -4.7108 2.00000 100 -4.6813 2.00000 101 -4.6159 2.00000 102 -4.5823 2.00000 103 -4.5585 2.00000 104 -4.5300 2.00000 105 -4.0412 2.00000 106 -4.0066 2.00000 107 -3.9488 2.00000 108 -3.9175 2.00000 109 -3.8878 2.00000 110 -3.8556 2.00000 111 -3.8059 2.00000 112 -3.7930 2.00000 113 -3.7290 2.00000 114 -3.6432 2.00000 115 -3.6203 2.00000 116 -3.6138 2.00000 117 -3.5698 2.00000 118 -3.5442 2.00000 119 -3.5251 2.00000 120 -3.5053 2.00000 121 -3.4666 2.00000 122 -3.4426 2.00000 123 -3.4120 2.00000 124 -3.3959 2.00000 125 -3.3005 2.00000 126 -3.2987 2.00000 127 -3.0403 2.00000 128 -3.0260 2.00000 129 -2.9313 2.00000 130 -2.9296 2.00000 131 -2.6785 2.00000 132 -2.6562 2.00000 133 -2.6474 2.00000 134 -2.5854 2.00000 135 -2.5327 2.00000 136 -2.4916 2.00000 137 -2.4564 2.00000 138 -2.4455 2.00000 139 -2.4124 2.00000 140 -2.3620 2.00000 141 -2.3265 2.00000 142 -2.3008 2.00000 143 -2.2690 2.00000 144 -2.2407 2.00000 145 -2.1182 2.00000 146 -2.0795 2.00000 147 -1.9791 2.00000 148 -1.8651 2.00000 149 -1.7764 2.00000 150 -1.7671 2.00000 151 -1.7408 2.00000 152 -1.7304 2.00000 153 -1.7282 2.00000 154 -1.7117 2.00000 155 -1.7060 2.00000 156 -1.6992 2.00000 157 -1.6408 2.00000 158 -1.6293 2.00000 159 -1.6020 2.00000 160 -1.5843 2.00000 161 4.5128 0.00000 162 4.7793 0.00000 163 4.9548 0.00000 164 5.5798 0.00000 165 5.9134 0.00000 166 6.1191 0.00000 167 6.2814 0.00000 168 6.3275 0.00000 169 6.7195 0.00000 170 6.7613 0.00000 171 6.8337 0.00000 172 6.9424 0.00000 173 7.1511 0.00000 174 7.1940 0.00000 175 7.3224 0.00000 176 7.4349 0.00000 177 7.4646 0.00000 178 7.5293 0.00000 179 7.6319 0.00000 180 7.6442 0.00000 181 7.6738 0.00000 182 7.6845 0.00000 183 7.8010 0.00000 184 7.8300 0.00000 185 7.9045 0.00000 186 7.9951 0.00000 187 8.0365 0.00000 188 8.0457 0.00000 189 8.1217 0.00000 190 8.1870 0.00000 191 8.2227 0.00000 192 8.2930 0.00000 193 8.3211 0.00000 194 8.4573 0.00000 195 8.5740 0.00000 196 8.6549 0.00000 197 8.7121 0.00000 198 8.7422 0.00000 199 8.8463 0.00000 200 8.9014 0.00000 201 9.0891 0.00000 202 9.1425 0.00000 203 9.1692 0.00000 204 9.2226 0.00000 205 9.3385 0.00000 206 9.4260 0.00000 207 9.4698 0.00000 208 9.5118 0.00000 209 9.6333 0.00000 210 9.7247 0.00000 211 9.8062 0.00000 212 9.9538 0.00000 213 9.9651 0.00000 214 10.0343 0.00000 215 10.0569 0.00000 216 10.1114 0.00000 217 10.2238 0.00000 218 10.2680 0.00000 219 10.3737 0.00000 220 10.4058 0.00000 221 10.4491 0.00000 222 10.4972 0.00000 223 10.5528 0.00000 224 10.6229 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1928 2.00000 2 -24.1921 2.00000 3 -24.1915 2.00000 4 -24.1908 2.00000 5 -20.6677 2.00000 6 -20.6658 2.00000 7 -20.5404 2.00000 8 -20.5381 2.00000 9 -20.4837 2.00000 10 -20.4697 2.00000 11 -20.4060 2.00000 12 -20.3708 2.00000 13 -20.3632 2.00000 14 -20.3328 2.00000 15 -20.3275 2.00000 16 -20.3074 2.00000 17 -20.2957 2.00000 18 -20.2736 2.00000 19 -20.2543 2.00000 20 -20.2492 2.00000 21 -20.2135 2.00000 22 -20.2075 2.00000 23 -20.2045 2.00000 24 -20.1792 2.00000 25 -20.1037 2.00000 26 -20.0943 2.00000 27 -20.0578 2.00000 28 -20.0560 2.00000 29 -19.8825 2.00000 30 -19.8707 2.00000 31 -19.8439 2.00000 32 -19.8361 2.00000 33 -19.8016 2.00000 34 -19.7992 2.00000 35 -19.7885 2.00000 36 -19.7871 2.00000 37 -19.6649 2.00000 38 -19.6646 2.00000 39 -19.6602 2.00000 40 -19.6599 2.00000 41 -10.1159 2.00000 42 -10.1083 2.00000 43 -10.0563 2.00000 44 -10.0473 2.00000 45 -8.7989 2.00000 46 -8.7579 2.00000 47 -8.7507 2.00000 48 -8.6751 2.00000 49 -8.6526 2.00000 50 -8.6411 2.00000 51 -8.5901 2.00000 52 -8.5518 2.00000 53 -8.5343 2.00000 54 -8.5026 2.00000 55 -8.4700 2.00000 56 -8.4338 2.00000 57 -8.4307 2.00000 58 -8.4020 2.00000 59 -8.3756 2.00000 60 -8.3648 2.00000 61 -8.2964 2.00000 62 -8.2588 2.00000 63 -8.2021 2.00000 64 -8.1986 2.00000 65 -7.9292 2.00000 66 -7.9166 2.00000 67 -7.8599 2.00000 68 -7.8472 2.00000 69 -7.1979 2.00000 70 -7.1894 2.00000 71 -7.1224 2.00000 72 -7.1014 2.00000 73 -6.8808 2.00000 74 -6.8529 2.00000 75 -6.8389 2.00000 76 -6.7981 2.00000 77 -6.7592 2.00000 78 -6.6874 2.00000 79 -6.6124 2.00000 80 -6.5845 2.00000 81 -6.3645 2.00000 82 -6.3619 2.00000 83 -6.1931 2.00000 84 -6.1901 2.00000 85 -5.5070 2.00000 86 -5.5053 2.00000 87 -5.4062 2.00000 88 -5.3910 2.00000 89 -5.1388 2.00000 90 -5.1326 2.00000 91 -5.1280 2.00000 92 -5.0668 2.00000 93 -5.0091 2.00000 94 -5.0020 2.00000 95 -4.8995 2.00000 96 -4.8098 2.00000 97 -4.7842 2.00000 98 -4.7184 2.00000 99 -4.7177 2.00000 100 -4.6533 2.00000 101 -4.6238 2.00000 102 -4.6153 2.00000 103 -4.5166 2.00000 104 -4.5047 2.00000 105 -4.1015 2.00000 106 -4.0330 2.00000 107 -4.0229 2.00000 108 -3.9099 2.00000 109 -3.9075 2.00000 110 -3.8874 2.00000 111 -3.8119 2.00000 112 -3.8068 2.00000 113 -3.7699 2.00000 114 -3.6768 2.00000 115 -3.6483 2.00000 116 -3.5906 2.00000 117 -3.5881 2.00000 118 -3.5579 2.00000 119 -3.5082 2.00000 120 -3.4981 2.00000 121 -3.4666 2.00000 122 -3.4409 2.00000 123 -3.4154 2.00000 124 -3.3876 2.00000 125 -3.2461 2.00000 126 -3.2248 2.00000 127 -3.0627 2.00000 128 -3.0465 2.00000 129 -2.9049 2.00000 130 -2.9018 2.00000 131 -2.7036 2.00000 132 -2.6894 2.00000 133 -2.6512 2.00000 134 -2.6361 2.00000 135 -2.4850 2.00000 136 -2.4752 2.00000 137 -2.4675 2.00000 138 -2.4310 2.00000 139 -2.3642 2.00000 140 -2.3630 2.00000 141 -2.3312 2.00000 142 -2.3238 2.00000 143 -2.2744 2.00000 144 -2.2524 2.00000 145 -2.1583 2.00000 146 -2.1292 2.00000 147 -1.9070 2.00000 148 -1.9026 2.00000 149 -1.7934 2.00000 150 -1.7692 2.00000 151 -1.7604 2.00000 152 -1.7390 2.00000 153 -1.7254 2.00000 154 -1.7231 2.00000 155 -1.7014 2.00000 156 -1.6972 2.00000 157 -1.6290 2.00000 158 -1.6073 2.00000 159 -1.6065 2.00000 160 -1.5891 2.00000 161 4.8358 0.00000 162 5.1621 0.00000 163 5.1818 0.00000 164 5.9227 0.00000 165 6.0647 0.00000 166 6.2466 0.00000 167 6.3972 0.00000 168 6.4049 0.00000 169 6.6415 0.00000 170 6.7779 0.00000 171 6.7791 0.00000 172 6.7997 0.00000 173 6.8931 0.00000 174 6.9684 0.00000 175 7.1540 0.00000 176 7.1731 0.00000 177 7.2445 0.00000 178 7.4107 0.00000 179 7.4776 0.00000 180 7.5393 0.00000 181 7.5839 0.00000 182 7.6051 0.00000 183 7.6333 0.00000 184 7.7365 0.00000 185 7.7973 0.00000 186 7.7993 0.00000 187 7.8868 0.00000 188 7.8871 0.00000 189 8.0001 0.00000 190 8.1192 0.00000 191 8.2833 0.00000 192 8.3080 0.00000 193 8.3882 0.00000 194 8.3983 0.00000 195 8.5035 0.00000 196 8.5641 0.00000 197 8.6738 0.00000 198 8.7662 0.00000 199 8.8008 0.00000 200 9.0957 0.00000 201 9.2068 0.00000 202 9.2862 0.00000 203 9.3499 0.00000 204 9.3773 0.00000 205 9.4402 0.00000 206 9.5437 0.00000 207 9.6442 0.00000 208 9.7171 0.00000 209 9.7605 0.00000 210 9.8161 0.00000 211 9.8641 0.00000 212 9.9675 0.00000 213 10.0372 0.00000 214 10.0726 0.00000 215 10.1215 0.00000 216 10.1295 0.00000 217 10.2798 0.00000 218 10.3069 0.00000 219 10.3855 0.00000 220 10.4345 0.00000 221 10.4677 0.00000 222 10.4919 0.00000 223 10.5873 0.00000 224 10.6187 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1959 2.00000 2 -24.1952 2.00000 3 -24.1942 2.00000 4 -24.1934 2.00000 5 -20.7089 2.00000 6 -20.7074 2.00000 7 -20.5298 2.00000 8 -20.5026 2.00000 9 -20.4922 2.00000 10 -20.4631 2.00000 11 -20.3582 2.00000 12 -20.3514 2.00000 13 -20.3250 2.00000 14 -20.3184 2.00000 15 -20.2898 2.00000 16 -20.2851 2.00000 17 -20.2509 2.00000 18 -20.2461 2.00000 19 -20.2430 2.00000 20 -20.2215 2.00000 21 -20.2100 2.00000 22 -20.1830 2.00000 23 -20.1729 2.00000 24 -20.1574 2.00000 25 -20.1214 2.00000 26 -20.0976 2.00000 27 -20.0574 2.00000 28 -20.0270 2.00000 29 -19.8992 2.00000 30 -19.8776 2.00000 31 -19.8658 2.00000 32 -19.8494 2.00000 33 -19.8366 2.00000 34 -19.8195 2.00000 35 -19.7913 2.00000 36 -19.7794 2.00000 37 -19.7634 2.00000 38 -19.7402 2.00000 39 -19.7037 2.00000 40 -19.6894 2.00000 41 -10.0200 2.00000 42 -9.9699 2.00000 43 -9.9470 2.00000 44 -9.8897 2.00000 45 -8.8464 2.00000 46 -8.8139 2.00000 47 -8.7524 2.00000 48 -8.7135 2.00000 49 -8.6824 2.00000 50 -8.6247 2.00000 51 -8.6138 2.00000 52 -8.5756 2.00000 53 -8.5616 2.00000 54 -8.5223 2.00000 55 -8.4786 2.00000 56 -8.4630 2.00000 57 -8.4168 2.00000 58 -8.3932 2.00000 59 -8.3832 2.00000 60 -8.3584 2.00000 61 -8.2571 2.00000 62 -8.2491 2.00000 63 -8.1878 2.00000 64 -8.1530 2.00000 65 -8.1012 2.00000 66 -8.0521 2.00000 67 -8.0318 2.00000 68 -8.0241 2.00000 69 -7.2248 2.00000 70 -7.1780 2.00000 71 -7.0719 2.00000 72 -7.0370 2.00000 73 -7.0247 2.00000 74 -6.9860 2.00000 75 -6.8645 2.00000 76 -6.7959 2.00000 77 -6.7772 2.00000 78 -6.7540 2.00000 79 -6.6775 2.00000 80 -6.6388 2.00000 81 -6.2402 2.00000 82 -6.2348 2.00000 83 -6.1518 2.00000 84 -6.1420 2.00000 85 -5.5237 2.00000 86 -5.4954 2.00000 87 -5.3385 2.00000 88 -5.3290 2.00000 89 -5.2872 2.00000 90 -5.2243 2.00000 91 -5.0471 2.00000 92 -5.0152 2.00000 93 -4.9997 2.00000 94 -4.9691 2.00000 95 -4.8732 2.00000 96 -4.8434 2.00000 97 -4.8152 2.00000 98 -4.7345 2.00000 99 -4.7001 2.00000 100 -4.6610 2.00000 101 -4.6147 2.00000 102 -4.6033 2.00000 103 -4.5084 2.00000 104 -4.4909 2.00000 105 -3.9721 2.00000 106 -3.9166 2.00000 107 -3.9048 2.00000 108 -3.8637 2.00000 109 -3.8581 2.00000 110 -3.8364 2.00000 111 -3.7937 2.00000 112 -3.7864 2.00000 113 -3.7199 2.00000 114 -3.6838 2.00000 115 -3.6116 2.00000 116 -3.5724 2.00000 117 -3.5318 2.00000 118 -3.5223 2.00000 119 -3.5000 2.00000 120 -3.4898 2.00000 121 -3.4554 2.00000 122 -3.4495 2.00000 123 -3.4126 2.00000 124 -3.4065 2.00000 125 -3.3009 2.00000 126 -3.2931 2.00000 127 -3.0969 2.00000 128 -3.0868 2.00000 129 -2.9646 2.00000 130 -2.9494 2.00000 131 -2.6525 2.00000 132 -2.6302 2.00000 133 -2.6142 2.00000 134 -2.5795 2.00000 135 -2.5539 2.00000 136 -2.5088 2.00000 137 -2.4536 2.00000 138 -2.4354 2.00000 139 -2.4045 2.00000 140 -2.3607 2.00000 141 -2.3105 2.00000 142 -2.2947 2.00000 143 -2.2585 2.00000 144 -2.2428 2.00000 145 -2.1068 2.00000 146 -2.0712 2.00000 147 -1.9591 2.00000 148 -1.8806 2.00000 149 -1.7647 2.00000 150 -1.7417 2.00000 151 -1.7387 2.00000 152 -1.7248 2.00000 153 -1.7150 2.00000 154 -1.7112 2.00000 155 -1.7010 2.00000 156 -1.6895 2.00000 157 -1.6605 2.00000 158 -1.6445 2.00000 159 -1.6082 2.00000 160 -1.5854 2.00000 161 4.1541 0.00000 162 4.4458 0.00000 163 4.6431 0.00000 164 5.3041 0.00000 165 5.7193 0.00000 166 6.2650 0.00000 167 6.5032 0.00000 168 6.6570 0.00000 169 6.8140 0.00000 170 6.8653 0.00000 171 6.9305 0.00000 172 7.0489 0.00000 173 7.1053 0.00000 174 7.2478 0.00000 175 7.3504 0.00000 176 7.3836 0.00000 177 7.4218 0.00000 178 7.4998 0.00000 179 7.5417 0.00000 180 7.6746 0.00000 181 7.7523 0.00000 182 7.8091 0.00000 183 7.8210 0.00000 184 7.9184 0.00000 185 7.9187 0.00000 186 8.0401 0.00000 187 8.0882 0.00000 188 8.1107 0.00000 189 8.1808 0.00000 190 8.2108 0.00000 191 8.3204 0.00000 192 8.3997 0.00000 193 8.4206 0.00000 194 8.5651 0.00000 195 8.5866 0.00000 196 8.6362 0.00000 197 8.6780 0.00000 198 8.7566 0.00000 199 8.8595 0.00000 200 8.9170 0.00000 201 9.0339 0.00000 202 9.0756 0.00000 203 9.1901 0.00000 204 9.2462 0.00000 205 9.2962 0.00000 206 9.3775 0.00000 207 9.4450 0.00000 208 9.4786 0.00000 209 9.5590 0.00000 210 9.6860 0.00000 211 9.7521 0.00000 212 9.8381 0.00000 213 9.9425 0.00000 214 10.0089 0.00000 215 10.0634 0.00000 216 10.1006 0.00000 217 10.2458 0.00000 218 10.2927 0.00000 219 10.3170 0.00000 220 10.3260 0.00000 221 10.4337 0.00000 222 10.4470 0.00000 223 10.5305 0.00000 224 10.5978 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1916 2.00000 2 -24.1914 2.00000 3 -24.1904 2.00000 4 -24.1898 2.00000 5 -20.6653 2.00000 6 -20.6649 2.00000 7 -20.5459 2.00000 8 -20.5431 2.00000 9 -20.4711 2.00000 10 -20.4679 2.00000 11 -20.4110 2.00000 12 -20.3928 2.00000 13 -20.3563 2.00000 14 -20.3410 2.00000 15 -20.3197 2.00000 16 -20.3052 2.00000 17 -20.2958 2.00000 18 -20.2776 2.00000 19 -20.2458 2.00000 20 -20.2219 2.00000 21 -20.2130 2.00000 22 -20.1965 2.00000 23 -20.1764 2.00000 24 -20.1657 2.00000 25 -20.1305 2.00000 26 -20.1185 2.00000 27 -20.0627 2.00000 28 -20.0543 2.00000 29 -19.9030 2.00000 30 -19.9020 2.00000 31 -19.8673 2.00000 32 -19.8566 2.00000 33 -19.8081 2.00000 34 -19.7818 2.00000 35 -19.7586 2.00000 36 -19.7477 2.00000 37 -19.6963 2.00000 38 -19.6781 2.00000 39 -19.6582 2.00000 40 -19.6385 2.00000 41 -10.1380 2.00000 42 -10.0872 2.00000 43 -10.0414 2.00000 44 -9.9845 2.00000 45 -8.7762 2.00000 46 -8.7550 2.00000 47 -8.6920 2.00000 48 -8.6845 2.00000 49 -8.6406 2.00000 50 -8.6234 2.00000 51 -8.5993 2.00000 52 -8.5795 2.00000 53 -8.5486 2.00000 54 -8.5206 2.00000 55 -8.4700 2.00000 56 -8.4270 2.00000 57 -8.4018 2.00000 58 -8.3576 2.00000 59 -8.3347 2.00000 60 -8.2964 2.00000 61 -8.2799 2.00000 62 -8.2316 2.00000 63 -8.1997 2.00000 64 -8.1488 2.00000 65 -7.9574 2.00000 66 -7.9285 2.00000 67 -7.8754 2.00000 68 -7.8685 2.00000 69 -7.2083 2.00000 70 -7.1434 2.00000 71 -7.1122 2.00000 72 -7.0907 2.00000 73 -7.0458 2.00000 74 -7.0212 2.00000 75 -6.9061 2.00000 76 -6.8887 2.00000 77 -6.7110 2.00000 78 -6.6957 2.00000 79 -6.6604 2.00000 80 -6.6114 2.00000 81 -6.2915 2.00000 82 -6.2880 2.00000 83 -6.1689 2.00000 84 -6.1567 2.00000 85 -5.4657 2.00000 86 -5.4549 2.00000 87 -5.3946 2.00000 88 -5.3105 2.00000 89 -5.2648 2.00000 90 -5.2396 2.00000 91 -5.0967 2.00000 92 -5.0865 2.00000 93 -5.0565 2.00000 94 -5.0261 2.00000 95 -5.0076 2.00000 96 -4.9303 2.00000 97 -4.8737 2.00000 98 -4.8537 2.00000 99 -4.7796 2.00000 100 -4.7351 2.00000 101 -4.6227 2.00000 102 -4.5673 2.00000 103 -4.5183 2.00000 104 -4.4943 2.00000 105 -3.9616 2.00000 106 -3.9516 2.00000 107 -3.9403 2.00000 108 -3.9166 2.00000 109 -3.8847 2.00000 110 -3.8308 2.00000 111 -3.8117 2.00000 112 -3.7759 2.00000 113 -3.7312 2.00000 114 -3.6352 2.00000 115 -3.6275 2.00000 116 -3.5704 2.00000 117 -3.5449 2.00000 118 -3.5351 2.00000 119 -3.5259 2.00000 120 -3.5157 2.00000 121 -3.4366 2.00000 122 -3.4276 2.00000 123 -3.3925 2.00000 124 -3.3897 2.00000 125 -3.2496 2.00000 126 -3.2446 2.00000 127 -3.0007 2.00000 128 -2.9908 2.00000 129 -2.8665 2.00000 130 -2.8335 2.00000 131 -2.7313 2.00000 132 -2.7000 2.00000 133 -2.6883 2.00000 134 -2.5912 2.00000 135 -2.5387 2.00000 136 -2.5113 2.00000 137 -2.4778 2.00000 138 -2.4685 2.00000 139 -2.4270 2.00000 140 -2.4110 2.00000 141 -2.3829 2.00000 142 -2.3203 2.00000 143 -2.2518 2.00000 144 -2.2358 2.00000 145 -2.1542 2.00000 146 -2.0986 2.00000 147 -1.9521 2.00000 148 -1.8815 2.00000 149 -1.7638 2.00000 150 -1.7492 2.00000 151 -1.7339 2.00000 152 -1.7133 2.00000 153 -1.7060 2.00000 154 -1.6973 2.00000 155 -1.6961 2.00000 156 -1.6856 2.00000 157 -1.6663 2.00000 158 -1.6543 2.00000 159 -1.6176 2.00000 160 -1.5974 2.00000 161 4.8958 0.00000 162 5.0440 0.00000 163 5.3313 0.00000 164 5.6919 0.00000 165 6.1294 0.00000 166 6.2362 0.00000 167 6.3305 0.00000 168 6.4777 0.00000 169 6.6493 0.00000 170 6.6930 0.00000 171 6.8169 0.00000 172 6.9847 0.00000 173 7.0150 0.00000 174 7.0704 0.00000 175 7.1782 0.00000 176 7.2640 0.00000 177 7.3593 0.00000 178 7.3654 0.00000 179 7.4347 0.00000 180 7.4782 0.00000 181 7.5015 0.00000 182 7.5766 0.00000 183 7.6404 0.00000 184 7.6977 0.00000 185 7.8015 0.00000 186 7.8337 0.00000 187 7.8581 0.00000 188 7.9565 0.00000 189 8.0925 0.00000 190 8.1018 0.00000 191 8.1677 0.00000 192 8.2292 0.00000 193 8.2727 0.00000 194 8.3528 0.00000 195 8.4269 0.00000 196 8.4838 0.00000 197 8.5740 0.00000 198 8.6818 0.00000 199 8.7333 0.00000 200 8.7717 0.00000 201 8.9923 0.00000 202 9.0688 0.00000 203 9.0848 0.00000 204 9.2595 0.00000 205 9.4339 0.00000 206 9.4378 0.00000 207 9.5812 0.00000 208 9.5977 0.00000 209 9.7194 0.00000 210 9.7539 0.00000 211 9.8727 0.00000 212 9.8993 0.00000 213 9.9596 0.00000 214 10.0969 0.00000 215 10.1054 0.00000 216 10.1915 0.00000 217 10.2613 0.00000 218 10.3284 0.00000 219 10.3638 0.00000 220 10.3979 0.00000 221 10.5082 0.00000 222 10.5600 0.00000 223 10.6016 0.00000 224 10.7421 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1894 2.00000 2 -24.1888 2.00000 3 -24.1884 2.00000 4 -24.1879 2.00000 5 -20.6212 2.00000 6 -20.6204 2.00000 7 -20.5956 2.00000 8 -20.5945 2.00000 9 -20.4448 2.00000 10 -20.4351 2.00000 11 -20.4210 2.00000 12 -20.4069 2.00000 13 -20.3652 2.00000 14 -20.3615 2.00000 15 -20.3368 2.00000 16 -20.3309 2.00000 17 -20.3179 2.00000 18 -20.3161 2.00000 19 -20.2289 2.00000 20 -20.2183 2.00000 21 -20.2127 2.00000 22 -20.2075 2.00000 23 -20.1702 2.00000 24 -20.1700 2.00000 25 -20.1529 2.00000 26 -20.1236 2.00000 27 -20.0709 2.00000 28 -20.0561 2.00000 29 -19.9268 2.00000 30 -19.8974 2.00000 31 -19.8960 2.00000 32 -19.8666 2.00000 33 -19.7532 2.00000 34 -19.7517 2.00000 35 -19.7504 2.00000 36 -19.7396 2.00000 37 -19.6649 2.00000 38 -19.6538 2.00000 39 -19.6368 2.00000 40 -19.6307 2.00000 41 -10.1791 2.00000 42 -10.1509 2.00000 43 -10.0603 2.00000 44 -10.0268 2.00000 45 -8.7555 2.00000 46 -8.6915 2.00000 47 -8.6844 2.00000 48 -8.6813 2.00000 49 -8.6495 2.00000 50 -8.5886 2.00000 51 -8.5698 2.00000 52 -8.5388 2.00000 53 -8.5308 2.00000 54 -8.5088 2.00000 55 -8.4575 2.00000 56 -8.4522 2.00000 57 -8.3976 2.00000 58 -8.3387 2.00000 59 -8.3179 2.00000 60 -8.3020 2.00000 61 -8.2876 2.00000 62 -8.1909 2.00000 63 -8.1320 2.00000 64 -8.1099 2.00000 65 -7.8932 2.00000 66 -7.8338 2.00000 67 -7.8090 2.00000 68 -7.7760 2.00000 69 -7.2228 2.00000 70 -7.2204 2.00000 71 -7.2064 2.00000 72 -7.1865 2.00000 73 -7.1314 2.00000 74 -7.1084 2.00000 75 -6.9576 2.00000 76 -6.9505 2.00000 77 -6.6435 2.00000 78 -6.6184 2.00000 79 -6.5535 2.00000 80 -6.5370 2.00000 81 -6.2819 2.00000 82 -6.2693 2.00000 83 -6.1589 2.00000 84 -6.1584 2.00000 85 -5.4316 2.00000 86 -5.4112 2.00000 87 -5.3992 2.00000 88 -5.3894 2.00000 89 -5.2367 2.00000 90 -5.2310 2.00000 91 -5.2115 2.00000 92 -5.1441 2.00000 93 -5.1315 2.00000 94 -5.1022 2.00000 95 -5.0189 2.00000 96 -5.0173 2.00000 97 -4.9459 2.00000 98 -4.9417 2.00000 99 -4.8329 2.00000 100 -4.8079 2.00000 101 -4.6781 2.00000 102 -4.5316 2.00000 103 -4.4942 2.00000 104 -4.4387 2.00000 105 -4.0232 2.00000 106 -3.9829 2.00000 107 -3.9415 2.00000 108 -3.9008 2.00000 109 -3.8638 2.00000 110 -3.8213 2.00000 111 -3.7783 2.00000 112 -3.7637 2.00000 113 -3.6397 2.00000 114 -3.6250 2.00000 115 -3.5795 2.00000 116 -3.5761 2.00000 117 -3.5649 2.00000 118 -3.5497 2.00000 119 -3.5497 2.00000 120 -3.5319 2.00000 121 -3.4149 2.00000 122 -3.3967 2.00000 123 -3.3819 2.00000 124 -3.3746 2.00000 125 -3.2206 2.00000 126 -3.2175 2.00000 127 -2.9426 2.00000 128 -2.9408 2.00000 129 -2.8106 2.00000 130 -2.7754 2.00000 131 -2.7722 2.00000 132 -2.6889 2.00000 133 -2.6782 2.00000 134 -2.6726 2.00000 135 -2.5636 2.00000 136 -2.5260 2.00000 137 -2.4915 2.00000 138 -2.4796 2.00000 139 -2.4622 2.00000 140 -2.4370 2.00000 141 -2.4107 2.00000 142 -2.3934 2.00000 143 -2.2467 2.00000 144 -2.2183 2.00000 145 -2.1527 2.00000 146 -2.1167 2.00000 147 -1.9256 2.00000 148 -1.9160 2.00000 149 -1.7835 2.00000 150 -1.7420 2.00000 151 -1.7283 2.00000 152 -1.7017 2.00000 153 -1.6998 2.00000 154 -1.6821 2.00000 155 -1.6789 2.00000 156 -1.6772 2.00000 157 -1.6750 2.00000 158 -1.6537 2.00000 159 -1.6352 2.00000 160 -1.6071 2.00000 161 5.6733 0.00000 162 5.7166 0.00000 163 5.8346 0.00000 164 5.8879 0.00000 165 6.0411 0.00000 166 6.1711 0.00000 167 6.1805 0.00000 168 6.3755 0.00000 169 6.5413 0.00000 170 6.6658 0.00000 171 6.7372 0.00000 172 6.7653 0.00000 173 6.9336 0.00000 174 7.0413 0.00000 175 7.0673 0.00000 176 7.0734 0.00000 177 7.2614 0.00000 178 7.3019 0.00000 179 7.3131 0.00000 180 7.4277 0.00000 181 7.4571 0.00000 182 7.4587 0.00000 183 7.5839 0.00000 184 7.5935 0.00000 185 7.6481 0.00000 186 7.7225 0.00000 187 7.7868 0.00000 188 7.8003 0.00000 189 7.8406 0.00000 190 7.8990 0.00000 191 7.9566 0.00000 192 7.9965 0.00000 193 8.2333 0.00000 194 8.3231 0.00000 195 8.3531 0.00000 196 8.3642 0.00000 197 8.4732 0.00000 198 8.5654 0.00000 199 8.7100 0.00000 200 8.7145 0.00000 201 8.7469 0.00000 202 9.0458 0.00000 203 9.0845 0.00000 204 9.3267 0.00000 205 9.3994 0.00000 206 9.4167 0.00000 207 9.7188 0.00000 208 9.7485 0.00000 209 9.8176 0.00000 210 9.8636 0.00000 211 9.8683 0.00000 212 9.9615 0.00000 213 10.1593 0.00000 214 10.1882 0.00000 215 10.2704 0.00000 216 10.2956 0.00000 217 10.3268 0.00000 218 10.4957 0.00000 219 10.4958 0.00000 220 10.5829 0.00000 221 10.6571 0.00000 222 10.6779 0.00000 223 10.7840 0.00000 224 10.8989 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1919 2.00000 2 -24.1915 2.00000 3 -24.1908 2.00000 4 -24.1898 2.00000 5 -20.6603 2.00000 6 -20.6586 2.00000 7 -20.5601 2.00000 8 -20.5523 2.00000 9 -20.4593 2.00000 10 -20.4424 2.00000 11 -20.4158 2.00000 12 -20.3977 2.00000 13 -20.3859 2.00000 14 -20.3699 2.00000 15 -20.3148 2.00000 16 -20.2933 2.00000 17 -20.2819 2.00000 18 -20.2591 2.00000 19 -20.2561 2.00000 20 -20.2368 2.00000 21 -20.2237 2.00000 22 -20.2072 2.00000 23 -20.1871 2.00000 24 -20.1806 2.00000 25 -20.1231 2.00000 26 -20.0899 2.00000 27 -20.0771 2.00000 28 -20.0584 2.00000 29 -19.8849 2.00000 30 -19.8814 2.00000 31 -19.8582 2.00000 32 -19.8388 2.00000 33 -19.8152 2.00000 34 -19.7989 2.00000 35 -19.7774 2.00000 36 -19.7532 2.00000 37 -19.6857 2.00000 38 -19.6760 2.00000 39 -19.6386 2.00000 40 -19.6279 2.00000 41 -10.1622 2.00000 42 -10.0943 2.00000 43 -10.0823 2.00000 44 -10.0070 2.00000 45 -8.7932 2.00000 46 -8.7345 2.00000 47 -8.7153 2.00000 48 -8.6789 2.00000 49 -8.6535 2.00000 50 -8.6155 2.00000 51 -8.5813 2.00000 52 -8.5726 2.00000 53 -8.5393 2.00000 54 -8.5329 2.00000 55 -8.4813 2.00000 56 -8.4493 2.00000 57 -8.4013 2.00000 58 -8.3531 2.00000 59 -8.3305 2.00000 60 -8.3008 2.00000 61 -8.2883 2.00000 62 -8.2724 2.00000 63 -8.2349 2.00000 64 -8.1896 2.00000 65 -7.9856 2.00000 66 -7.9494 2.00000 67 -7.8547 2.00000 68 -7.8038 2.00000 69 -7.1582 2.00000 70 -7.1113 2.00000 71 -7.0563 2.00000 72 -7.0040 2.00000 73 -6.9835 2.00000 74 -6.9468 2.00000 75 -6.9259 2.00000 76 -6.8519 2.00000 77 -6.7548 2.00000 78 -6.6795 2.00000 79 -6.6515 2.00000 80 -6.5803 2.00000 81 -6.3464 2.00000 82 -6.3425 2.00000 83 -6.1884 2.00000 84 -6.1854 2.00000 85 -5.5160 2.00000 86 -5.4898 2.00000 87 -5.4326 2.00000 88 -5.3110 2.00000 89 -5.2107 2.00000 90 -5.2038 2.00000 91 -5.1060 2.00000 92 -5.0669 2.00000 93 -5.0212 2.00000 94 -4.9888 2.00000 95 -4.9080 2.00000 96 -4.8850 2.00000 97 -4.8433 2.00000 98 -4.7795 2.00000 99 -4.7650 2.00000 100 -4.7133 2.00000 101 -4.5972 2.00000 102 -4.5784 2.00000 103 -4.5625 2.00000 104 -4.4887 2.00000 105 -4.0296 2.00000 106 -4.0130 2.00000 107 -3.9701 2.00000 108 -3.9429 2.00000 109 -3.8970 2.00000 110 -3.8690 2.00000 111 -3.8339 2.00000 112 -3.7994 2.00000 113 -3.7689 2.00000 114 -3.6442 2.00000 115 -3.6310 2.00000 116 -3.5842 2.00000 117 -3.5625 2.00000 118 -3.5548 2.00000 119 -3.5138 2.00000 120 -3.5004 2.00000 121 -3.4532 2.00000 122 -3.4300 2.00000 123 -3.4070 2.00000 124 -3.4012 2.00000 125 -3.2707 2.00000 126 -3.2563 2.00000 127 -2.9741 2.00000 128 -2.9653 2.00000 129 -2.9035 2.00000 130 -2.8363 2.00000 131 -2.7527 2.00000 132 -2.7142 2.00000 133 -2.7003 2.00000 134 -2.5298 2.00000 135 -2.5148 2.00000 136 -2.5039 2.00000 137 -2.4747 2.00000 138 -2.4603 2.00000 139 -2.4311 2.00000 140 -2.4082 2.00000 141 -2.3812 2.00000 142 -2.3166 2.00000 143 -2.2504 2.00000 144 -2.2381 2.00000 145 -2.1534 2.00000 146 -2.0932 2.00000 147 -1.9772 2.00000 148 -1.8666 2.00000 149 -1.7765 2.00000 150 -1.7613 2.00000 151 -1.7436 2.00000 152 -1.7294 2.00000 153 -1.7168 2.00000 154 -1.7112 2.00000 155 -1.7008 2.00000 156 -1.6914 2.00000 157 -1.6430 2.00000 158 -1.6314 2.00000 159 -1.6096 2.00000 160 -1.5909 2.00000 161 5.1449 0.00000 162 5.2826 0.00000 163 5.5085 0.00000 164 5.7656 0.00000 165 5.8674 0.00000 166 5.9689 0.00000 167 6.1000 0.00000 168 6.3501 0.00000 169 6.5164 0.00000 170 6.6383 0.00000 171 6.7123 0.00000 172 7.0413 0.00000 173 7.0753 0.00000 174 7.1098 0.00000 175 7.2266 0.00000 176 7.2577 0.00000 177 7.3313 0.00000 178 7.3517 0.00000 179 7.4859 0.00000 180 7.5225 0.00000 181 7.5456 0.00000 182 7.5711 0.00000 183 7.6608 0.00000 184 7.7199 0.00000 185 7.7989 0.00000 186 7.8658 0.00000 187 7.9427 0.00000 188 7.9913 0.00000 189 8.0814 0.00000 190 8.1086 0.00000 191 8.2275 0.00000 192 8.2492 0.00000 193 8.3304 0.00000 194 8.4010 0.00000 195 8.5142 0.00000 196 8.6046 0.00000 197 8.6631 0.00000 198 8.7522 0.00000 199 8.8052 0.00000 200 8.9305 0.00000 201 9.0736 0.00000 202 9.1663 0.00000 203 9.2026 0.00000 204 9.2378 0.00000 205 9.3244 0.00000 206 9.3935 0.00000 207 9.5283 0.00000 208 9.6148 0.00000 209 9.6714 0.00000 210 9.7543 0.00000 211 9.7659 0.00000 212 9.8012 0.00000 213 9.8895 0.00000 214 10.0325 0.00000 215 10.1627 0.00000 216 10.1834 0.00000 217 10.2620 0.00000 218 10.3273 0.00000 219 10.3561 0.00000 220 10.3772 0.00000 221 10.4604 0.00000 222 10.5435 0.00000 223 10.6231 0.00000 224 10.6632 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.994 9.590 0.000 -0.000 -0.000 0.000 -0.000 -0.000 9.590 30.527 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 7.067 0.001 -0.000 10.439 0.001 -0.001 -0.000 -0.000 0.001 7.067 0.001 0.001 10.439 0.001 -0.000 -0.000 -0.000 0.001 7.068 -0.001 0.001 10.440 0.000 0.000 10.439 0.001 -0.001 14.557 0.002 -0.001 -0.000 -0.000 0.001 10.439 0.001 0.002 14.557 0.002 -0.000 -0.000 -0.001 0.001 10.440 -0.001 0.002 14.559 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.930 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.001 0.000 0.005 0.001 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.113 -0.000 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.113 0.001 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.001 0.112 -0.000 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.013 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.047 -0.013 0.004 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.014 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.017 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.017 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2788114 Edisp (eV): -5.67971 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 451.85341 451.85341 451.85341 Ewald -3609.54909 -3079.14700 -3694.41805 0.00000 -0.00000 1008.57307 Hartree 2616.09960 2851.34540 2639.81189 -0.00000 -0.00002 415.15912 E(xc) -1474.90961 -1472.50016 -1475.56372 0.00025 0.00004 3.48663 Local -3494.70653 -4182.99590 -3472.22150 0.00304 -0.00001 -1263.09423 n-local -851.44159 -854.29044 -853.46957 0.00000 0.00046 2.86274 augment 215.16115 210.23703 217.75552 -0.00082 -0.00012 -10.42840 Kinetic 6157.34772 6085.47959 6198.05210 0.00008 0.00019 -157.86074 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.86881 -7.78717 -8.05174 0.00000 0.00000 0.16706 ------------------------------------------------------------------------------------- Total 1.98624 2.19476 3.74834 0.00000 0.00000 -1.13474 in kB 3.64163 4.02394 6.87231 0.00000 0.00000 -2.08047 external pressure = 4.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 873.87 direct lattice vectors reciprocal lattice vectors 10.061995234 0.000000000 -0.006049582 0.099393172 -0.138663436 0.015475499 5.030997617 3.605853250 -0.003024791 0.000000000 0.277326871 0.000000000 -3.750450689 0.000000000 24.087700063 0.000024962 0.000000000 0.041518851 length of vectors 10.061997053 6.189759594 24.377923921 0.171306865 0.277326871 0.041518858 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.104E-12 -.622E-14 -.639E-13 0.115E-11 -.240E-11 -.164E-11 -.252E-28 0.000E+00 0.202E-27 0.549E-14 0.816E-13 0.175E-11 -.866E-13 -.754E-14 0.500E-13 -.316E-14 -.654E-14 0.444E-13 0.000E+00 0.000E+00 0.202E-27 0.711E-13 -.433E-13 -.111E-11 0.709E-05 -.239E+01 -.545E-05 0.362E-12 0.204E+01 0.406E-11 0.167E-17 0.416E+00 0.162E-19 -.188E-06 0.282E-02 -.521E-06 -.709E-05 0.239E+01 0.545E-05 -.388E-12 -.204E+01 -.408E-11 -.491E-17 -.416E+00 -.114E-19 0.188E-06 -.282E-02 0.521E-06 -.126E+02 -.241E+01 -.209E+02 0.130E+02 0.193E+01 0.216E+02 -.760E+00 0.175E+00 -.773E-01 0.727E-02 0.953E-02 -.104E+00 0.126E+02 -.241E+01 0.209E+02 -.130E+02 0.193E+01 -.216E+02 0.760E+00 0.175E+00 0.773E-01 -.727E-02 0.953E-02 0.104E+00 0.126E+02 0.241E+01 0.209E+02 -.130E+02 -.193E+01 -.216E+02 0.760E+00 -.175E+00 0.773E-01 -.727E-02 -.953E-02 0.104E+00 -.126E+02 0.241E+01 -.209E+02 0.130E+02 -.193E+01 0.216E+02 -.760E+00 -.175E+00 -.773E-01 0.727E-02 -.953E-02 -.104E+00 0.146E+03 -.162E+03 -.618E+02 -.174E+03 0.191E+03 0.719E+02 0.286E+02 -.288E+02 -.101E+02 -.307E-01 0.297E-01 -.820E-01 -.146E+03 -.162E+03 0.618E+02 0.174E+03 0.191E+03 -.719E+02 -.286E+02 -.288E+02 0.101E+02 0.307E-01 0.297E-01 0.820E-01 -.146E+03 0.162E+03 0.618E+02 0.174E+03 -.191E+03 -.719E+02 -.286E+02 0.288E+02 0.101E+02 0.307E-01 -.297E-01 0.820E-01 0.146E+03 0.162E+03 -.618E+02 -.174E+03 -.191E+03 0.719E+02 0.286E+02 0.288E+02 -.101E+02 -.307E-01 -.297E-01 -.820E-01 -.167E+03 0.681E+01 -.172E+03 0.197E+03 -.777E+01 0.204E+03 -.300E+02 0.927E+00 -.314E+02 0.269E-01 0.675E-03 -.601E-01 0.167E+03 0.681E+01 0.172E+03 -.197E+03 -.777E+01 -.204E+03 0.300E+02 0.927E+00 0.314E+02 -.269E-01 0.675E-03 0.601E-01 0.167E+03 -.681E+01 0.172E+03 -.197E+03 0.777E+01 -.204E+03 0.300E+02 -.927E+00 0.314E+02 -.269E-01 -.675E-03 0.601E-01 -.167E+03 -.681E+01 -.172E+03 0.197E+03 0.777E+01 0.204E+03 -.300E+02 -.927E+00 -.314E+02 0.269E-01 -.675E-03 -.601E-01 -.114E+03 -.611E+02 0.210E+03 0.131E+03 0.703E+02 -.250E+03 -.170E+02 -.900E+01 0.389E+02 0.355E-01 0.130E-01 -.110E+00 0.114E+03 -.611E+02 -.210E+03 -.131E+03 0.703E+02 0.250E+03 0.170E+02 -.900E+01 -.389E+02 -.355E-01 0.130E-01 0.110E+00 0.114E+03 0.611E+02 -.210E+03 -.131E+03 -.703E+02 0.250E+03 0.170E+02 0.900E+01 -.389E+02 -.355E-01 -.130E-01 0.110E+00 -.114E+03 0.611E+02 0.210E+03 0.131E+03 -.703E+02 -.250E+03 -.170E+02 0.900E+01 0.389E+02 0.355E-01 -.130E-01 -.110E+00 0.105E+03 0.217E+03 -.133E+02 -.125E+03 -.255E+03 0.123E+02 0.204E+02 0.374E+02 0.876E+00 -.225E-01 -.335E-01 -.919E-01 -.105E+03 0.217E+03 0.133E+02 0.125E+03 -.255E+03 -.123E+02 -.204E+02 0.374E+02 -.876E+00 0.225E-01 -.335E-01 0.919E-01 -.105E+03 -.217E+03 0.133E+02 0.125E+03 0.255E+03 -.123E+02 -.204E+02 -.374E+02 -.876E+00 0.225E-01 0.335E-01 0.919E-01 0.105E+03 -.217E+03 -.133E+02 -.125E+03 0.255E+03 0.123E+02 0.204E+02 -.374E+02 0.876E+00 -.225E-01 0.335E-01 -.919E-01 -.311E+02 -.325E+02 0.379E+02 0.362E+02 0.208E+02 -.705E+02 -.533E+01 0.119E+02 0.324E+02 -.742E-02 0.612E-02 -.330E-01 0.311E+02 -.325E+02 -.379E+02 -.362E+02 0.208E+02 0.705E+02 0.533E+01 0.119E+02 -.324E+02 0.743E-02 0.611E-02 0.330E-01 0.311E+02 0.325E+02 -.379E+02 -.362E+02 -.208E+02 0.705E+02 0.533E+01 -.119E+02 -.324E+02 0.742E-02 -.612E-02 0.330E-01 -.311E+02 0.325E+02 0.379E+02 0.362E+02 -.208E+02 -.705E+02 -.533E+01 -.119E+02 0.324E+02 -.743E-02 -.611E-02 -.330E-01 0.403E+02 -.232E+02 -.730E+01 -.538E+02 0.542E+02 -.304E+01 0.134E+02 -.308E+02 0.103E+02 0.147E-02 -.140E-01 -.559E-01 -.403E+02 -.232E+02 0.730E+01 0.538E+02 0.542E+02 0.304E+01 -.134E+02 -.308E+02 -.103E+02 -.147E-02 -.140E-01 0.559E-01 -.403E+02 0.232E+02 0.730E+01 0.538E+02 -.542E+02 0.304E+01 -.134E+02 0.308E+02 -.103E+02 -.147E-02 0.140E-01 0.559E-01 0.403E+02 0.232E+02 -.730E+01 -.538E+02 -.542E+02 -.304E+01 0.134E+02 0.308E+02 0.103E+02 0.147E-02 0.140E-01 -.559E-01 0.339E+01 0.464E+02 -.298E+02 0.263E+02 -.647E+02 0.290E+02 -.298E+02 0.183E+02 0.602E+00 -.242E-02 0.483E-02 -.216E-01 -.339E+01 0.464E+02 0.298E+02 -.263E+02 -.647E+02 -.290E+02 0.298E+02 0.183E+02 -.602E+00 0.242E-02 0.483E-02 0.216E-01 -.339E+01 -.464E+02 0.298E+02 -.263E+02 0.647E+02 -.290E+02 0.298E+02 -.183E+02 -.602E+00 0.242E-02 -.483E-02 0.216E-01 0.339E+01 -.464E+02 -.298E+02 0.263E+02 0.647E+02 0.290E+02 -.298E+02 -.183E+02 0.602E+00 -.242E-02 -.483E-02 -.216E-01 0.573E+01 -.458E+01 0.479E+02 -.244E+01 -.308E+01 -.831E+02 -.321E+01 0.789E+01 0.354E+02 0.111E-01 -.165E-02 0.476E-01 -.573E+01 -.458E+01 -.479E+02 0.244E+01 -.308E+01 0.831E+02 0.321E+01 0.789E+01 -.354E+02 -.111E-01 -.165E-02 -.476E-01 -.573E+01 0.458E+01 -.479E+02 0.244E+01 0.308E+01 0.831E+02 0.321E+01 -.789E+01 -.354E+02 -.111E-01 0.165E-02 -.476E-01 0.573E+01 0.458E+01 0.479E+02 -.244E+01 0.308E+01 -.831E+02 -.321E+01 -.789E+01 0.354E+02 0.111E-01 0.165E-02 0.476E-01 0.724E+01 -.206E+02 -.565E+01 0.797E+01 0.509E+02 0.587E+01 -.154E+02 -.297E+02 -.555E+00 0.697E-02 -.489E-02 0.473E-01 -.724E+01 -.206E+02 0.565E+01 -.797E+01 0.509E+02 -.587E+01 0.154E+02 -.297E+02 0.555E+00 -.697E-02 -.489E-02 -.473E-01 -.724E+01 0.206E+02 0.565E+01 -.797E+01 -.509E+02 -.587E+01 0.154E+02 0.297E+02 0.555E+00 -.697E-02 0.489E-02 -.473E-01 0.724E+01 0.206E+02 -.565E+01 0.797E+01 -.509E+02 0.587E+01 -.154E+02 0.297E+02 -.555E+00 0.697E-02 0.489E-02 0.473E-01 0.143E+02 -.777E+01 -.927E+01 -.107E+02 0.908E+01 0.425E+02 -.366E+01 -.159E+01 -.333E+02 0.783E-02 0.108E-02 -.848E-01 -.143E+02 -.777E+01 0.927E+01 0.107E+02 0.908E+01 -.425E+02 0.366E+01 -.159E+01 0.333E+02 -.783E-02 0.108E-02 0.848E-01 -.143E+02 0.777E+01 0.927E+01 0.107E+02 -.908E+01 -.425E+02 0.366E+01 0.159E+01 0.333E+02 -.783E-02 -.108E-02 0.848E-01 0.143E+02 0.777E+01 -.927E+01 -.107E+02 -.908E+01 0.425E+02 -.366E+01 0.159E+01 -.333E+02 0.783E-02 -.108E-02 -.848E-01 -.320E+02 0.241E+01 -.479E+02 0.367E+02 -.441E+01 0.546E+02 -.453E+01 0.209E+01 -.637E+01 -.137E-02 0.566E-03 -.105E-01 0.320E+02 0.241E+01 0.479E+02 -.367E+02 -.441E+01 -.546E+02 0.453E+01 0.209E+01 0.637E+01 0.137E-02 0.566E-03 0.105E-01 0.320E+02 -.241E+01 0.479E+02 -.367E+02 0.441E+01 -.546E+02 0.453E+01 -.209E+01 0.637E+01 0.137E-02 -.566E-03 0.105E-01 -.320E+02 -.241E+01 -.479E+02 0.367E+02 0.441E+01 0.546E+02 -.453E+01 -.209E+01 -.637E+01 -.137E-02 -.566E-03 -.105E-01 0.229E+02 -.501E+02 -.736E+01 -.275E+02 0.561E+02 0.896E+01 0.471E+01 -.602E+01 -.147E+01 -.215E-02 0.252E-02 -.750E-02 -.229E+02 -.501E+02 0.736E+01 0.275E+02 0.561E+02 -.896E+01 -.471E+01 -.602E+01 0.147E+01 0.215E-02 0.252E-02 0.751E-02 -.229E+02 0.501E+02 0.736E+01 0.275E+02 -.561E+02 -.896E+01 -.471E+01 0.602E+01 0.147E+01 0.215E-02 -.252E-02 0.750E-02 0.229E+02 0.501E+02 -.736E+01 -.275E+02 -.561E+02 0.896E+01 0.471E+01 0.602E+01 -.147E+01 -.215E-02 -.252E-02 -.751E-02 0.270E+02 0.476E+02 0.674E+01 -.310E+02 -.546E+02 -.709E+01 0.399E+01 0.682E+01 0.437E+00 -.539E-03 -.393E-02 -.924E-02 -.270E+02 0.476E+02 -.674E+01 0.310E+02 -.546E+02 0.709E+01 -.399E+01 0.682E+01 -.437E+00 0.539E-03 -.393E-02 0.924E-02 -.270E+02 -.476E+02 -.674E+01 0.310E+02 0.546E+02 0.709E+01 -.399E+01 -.682E+01 -.437E+00 0.539E-03 0.393E-02 0.924E-02 0.270E+02 -.476E+02 0.674E+01 -.310E+02 0.546E+02 -.709E+01 0.399E+01 -.682E+01 0.437E+00 -.539E-03 0.393E-02 -.924E-02 -.396E+02 0.140E+02 -.353E+02 0.465E+02 -.151E+02 0.398E+02 -.675E+01 0.926E+00 -.434E+01 -.124E-02 -.156E-02 -.127E-01 0.396E+02 0.140E+02 0.353E+02 -.465E+02 -.151E+02 -.398E+02 0.675E+01 0.926E+00 0.434E+01 0.124E-02 -.156E-02 0.127E-01 0.396E+02 -.140E+02 0.353E+02 -.465E+02 0.151E+02 -.398E+02 0.675E+01 -.926E+00 0.434E+01 0.124E-02 0.156E-02 0.127E-01 -.396E+02 -.140E+02 -.353E+02 0.465E+02 0.151E+02 0.398E+02 -.675E+01 -.926E+00 -.434E+01 -.124E-02 0.156E-02 -.127E-01 0.210E+02 -.309E+02 -.440E+02 -.231E+02 0.363E+02 0.503E+02 0.189E+01 -.530E+01 -.602E+01 -.138E-03 -.624E-03 -.781E-02 -.210E+02 -.309E+02 0.440E+02 0.231E+02 0.363E+02 -.503E+02 -.189E+01 -.530E+01 0.602E+01 0.137E-03 -.624E-03 0.781E-02 -.210E+02 0.309E+02 0.440E+02 0.231E+02 -.363E+02 -.503E+02 -.189E+01 0.530E+01 0.602E+01 0.138E-03 0.624E-03 0.781E-02 0.210E+02 0.309E+02 -.440E+02 -.231E+02 -.363E+02 0.503E+02 0.189E+01 0.530E+01 -.602E+01 -.137E-03 0.624E-03 -.781E-02 0.553E+02 0.162E+02 0.279E+02 -.615E+02 -.176E+02 -.330E+02 0.617E+01 0.141E+01 0.512E+01 -.263E-02 -.368E-03 -.382E-03 -.553E+02 0.162E+02 -.279E+02 0.615E+02 -.176E+02 0.330E+02 -.617E+01 0.141E+01 -.512E+01 0.263E-02 -.368E-03 0.382E-03 -.553E+02 -.162E+02 -.279E+02 0.615E+02 0.176E+02 0.330E+02 -.617E+01 -.141E+01 -.512E+01 0.263E-02 0.368E-03 0.382E-03 0.553E+02 -.162E+02 0.279E+02 -.615E+02 0.176E+02 -.330E+02 0.617E+01 -.141E+01 0.512E+01 -.263E-02 0.368E-03 -.382E-03 0.355E+02 0.270E+02 -.384E+02 -.404E+02 -.299E+02 0.438E+02 0.495E+01 0.304E+01 -.530E+01 -.115E-03 0.948E-03 0.136E-01 -.355E+02 0.270E+02 0.384E+02 0.404E+02 -.299E+02 -.438E+02 -.495E+01 0.304E+01 0.530E+01 0.115E-03 0.949E-03 -.136E-01 -.355E+02 -.270E+02 0.384E+02 0.404E+02 0.299E+02 -.438E+02 -.495E+01 -.304E+01 0.530E+01 0.115E-03 -.948E-03 -.136E-01 0.355E+02 -.270E+02 -.384E+02 -.404E+02 0.299E+02 0.438E+02 0.495E+01 -.304E+01 -.530E+01 -.115E-03 -.949E-03 0.136E-01 -.213E+02 -.438E+02 -.184E+02 0.244E+02 0.494E+02 0.215E+02 -.331E+01 -.570E+01 -.322E+01 0.571E-03 -.109E-02 0.980E-02 0.213E+02 -.438E+02 0.184E+02 -.244E+02 0.494E+02 -.215E+02 0.331E+01 -.570E+01 0.322E+01 -.571E-03 -.109E-02 -.980E-02 0.213E+02 0.438E+02 0.184E+02 -.244E+02 -.494E+02 -.215E+02 0.331E+01 0.570E+01 0.322E+01 -.571E-03 0.109E-02 -.980E-02 -.213E+02 0.438E+02 -.184E+02 0.244E+02 -.494E+02 0.215E+02 -.331E+01 0.570E+01 -.322E+01 0.571E-03 0.109E-02 0.980E-02 -.152E+02 0.499E+02 -.239E+02 0.183E+02 -.571E+02 0.279E+02 -.308E+01 0.666E+01 -.378E+01 0.178E-02 -.298E-02 0.126E-01 0.152E+02 0.499E+02 0.239E+02 -.183E+02 -.571E+02 -.279E+02 0.308E+01 0.666E+01 0.378E+01 -.178E-02 -.298E-02 -.126E-01 0.152E+02 -.499E+02 0.239E+02 -.183E+02 0.571E+02 -.279E+02 0.308E+01 -.666E+01 0.378E+01 -.178E-02 0.298E-02 -.126E-01 -.152E+02 -.499E+02 -.239E+02 0.183E+02 0.571E+02 0.279E+02 -.308E+01 -.666E+01 -.378E+01 0.178E-02 0.298E-02 0.126E-01 0.621E+02 0.106E+02 0.207E+02 -.696E+02 -.121E+02 -.237E+02 0.749E+01 0.130E+01 0.294E+01 -.261E-02 -.427E-03 0.447E-02 -.621E+02 0.106E+02 -.207E+02 0.696E+02 -.121E+02 0.237E+02 -.749E+01 0.130E+01 -.294E+01 0.261E-02 -.427E-03 -.447E-02 -.621E+02 -.106E+02 -.207E+02 0.696E+02 0.121E+02 0.237E+02 -.749E+01 -.130E+01 -.294E+01 0.261E-02 0.427E-03 -.447E-02 0.621E+02 -.106E+02 0.207E+02 -.696E+02 0.121E+02 -.237E+02 0.749E+01 -.130E+01 0.294E+01 -.261E-02 0.427E-03 0.447E-02 0.106E+02 0.418E+02 0.360E+02 -.119E+02 -.484E+02 -.400E+02 0.122E+01 0.672E+01 0.392E+01 0.847E-04 -.258E-02 -.170E-01 -.106E+02 0.418E+02 -.360E+02 0.119E+02 -.484E+02 0.400E+02 -.122E+01 0.672E+01 -.392E+01 -.849E-04 -.258E-02 0.170E-01 -.106E+02 -.418E+02 -.360E+02 0.119E+02 0.484E+02 0.400E+02 -.122E+01 -.672E+01 -.392E+01 -.847E-04 0.258E-02 0.170E-01 0.106E+02 -.418E+02 0.360E+02 -.119E+02 0.484E+02 -.400E+02 0.122E+01 -.672E+01 0.392E+01 0.849E-04 0.258E-02 -.170E-01 0.894E+01 -.415E+02 0.392E+02 -.978E+01 0.482E+02 -.441E+02 0.822E+00 -.653E+01 0.471E+01 0.486E-03 0.185E-02 -.167E-01 -.894E+01 -.415E+02 -.392E+02 0.978E+01 0.482E+02 0.441E+02 -.822E+00 -.653E+01 -.471E+01 -.486E-03 0.185E-02 0.167E-01 -.894E+01 0.415E+02 -.392E+02 0.978E+01 -.482E+02 0.441E+02 -.822E+00 0.653E+01 -.471E+01 -.486E-03 -.185E-02 0.167E-01 0.894E+01 0.415E+02 0.392E+02 -.978E+01 -.482E+02 -.441E+02 0.822E+00 0.653E+01 0.471E+01 0.486E-03 -.185E-02 -.167E-01 ----------------------------------------------------------------------------------------------- -.497E-10 -.450E-10 0.145E-09 0.497E-13 0.334E-12 0.398E-12 -.133E-14 -.178E-13 0.977E-14 0.696E-11 0.551E-11 -.759E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 -1.87523 0.00000 12.04385 -0.000000 0.000000 0.000000 4.09338 3.17609 6.01890 -0.000000 0.054780 0.000000 7.24916 0.42976 18.05973 0.000000 -0.054780 0.000000 8.29513 3.22651 2.95590 -0.415176 -0.297602 0.517888 9.95364 3.22651 9.07585 0.415176 -0.297602 -0.517888 3.04742 0.37935 21.12273 0.415176 0.297602 -0.517888 1.38890 0.37935 15.00277 -0.415176 0.297602 0.517888 2.26214 0.67424 3.28724 -0.282439 0.454319 -0.031403 5.92463 0.67424 8.75056 0.282439 0.454319 0.031403 9.08040 2.93161 20.79139 0.282439 -0.454319 0.031403 5.41791 2.93161 15.32806 -0.282439 -0.454319 -0.031403 9.31545 3.17429 4.01962 0.446063 -0.033407 0.308152 8.93331 3.17429 8.01213 -0.446063 -0.033407 -0.308152 2.02709 0.43156 20.05901 -0.446063 0.033407 -0.308152 2.40923 0.43156 16.06649 0.446063 0.033407 0.308152 8.91557 3.53197 1.64259 0.353172 0.202336 -0.665623 9.33320 3.53197 10.38916 -0.353172 0.202336 0.665623 2.42698 0.07388 22.43604 -0.353172 -0.202336 0.665623 2.00934 0.07388 13.68946 0.353172 -0.202336 -0.665623 7.59629 1.91410 2.85543 -0.111745 -0.354962 -0.158749 10.65247 1.91410 9.17632 0.111745 -0.354962 0.158749 3.74625 1.69175 21.22319 0.111745 0.354962 0.158749 0.69007 1.69175 14.90231 -0.111745 0.354962 -0.158749 10.79857 1.56145 1.10687 -0.204942 0.164193 -0.258378 7.45020 1.56145 10.92488 0.204942 0.164193 0.258378 0.54398 2.04440 22.97176 0.204942 -0.164193 0.258378 3.89234 2.04440 13.15374 -0.204942 -0.164193 -0.258378 5.13707 2.37294 1.64250 -0.075680 0.184846 -0.102483 3.04970 2.37294 10.39530 0.075680 0.184846 0.102483 6.20548 1.23291 22.43613 0.075680 -0.184846 0.102483 8.29284 1.23291 13.68332 -0.075680 -0.184846 -0.102483 8.11025 0.35418 0.51921 -0.066419 -0.063602 -0.198428 0.07652 0.35418 11.51859 0.066419 -0.063602 0.198428 -1.79870 -0.35418 23.56244 0.066419 0.063602 0.198428 6.23502 -0.35418 12.56306 -0.066419 0.063602 -0.198428 7.82455 1.07283 6.71552 0.090962 0.221285 0.246617 10.42422 1.07283 5.31623 -0.090962 0.221285 -0.246617 3.51799 2.53303 17.36311 -0.090962 -0.221285 -0.246617 0.91833 2.53303 18.76239 0.090962 -0.221285 0.246617 2.82050 1.76742 6.79052 -0.210737 0.569318 -0.276514 5.36627 1.76742 5.24728 0.210737 0.569318 0.276514 8.52204 1.83843 17.28811 0.210737 -0.569318 0.276514 5.97627 1.83843 18.83134 -0.210737 -0.569318 -0.276514 12.98235 3.18433 4.34772 -0.085118 -0.290369 -0.092094 5.26642 3.18433 7.68403 0.085118 -0.290369 0.092094 -1.63981 0.42152 19.73090 0.085118 0.290369 0.092094 6.07612 0.42152 16.39460 -0.085118 0.290369 -0.092094 1.27186 1.32237 1.89868 0.100875 0.053334 0.301236 6.91491 1.32237 10.13912 -0.100875 0.053334 -0.301236 0.00869 2.28348 22.18599 -0.100875 -0.053334 -0.301236 4.42763 2.28348 13.93951 0.100875 -0.053334 0.301236 10.20390 2.32270 1.32182 0.077841 -0.090221 0.092411 8.04486 2.32270 10.70993 -0.077841 -0.090221 -0.092411 1.13864 1.28316 22.75681 -0.077841 0.090221 -0.092411 3.29768 1.28316 13.36869 0.077841 0.090221 0.092411 4.66006 1.51216 1.59972 -0.033239 -0.136704 0.047862 3.52671 1.51216 10.43808 0.033239 -0.136704 -0.047862 6.68248 2.09370 22.47890 0.033239 0.136704 -0.047862 7.81583 2.09370 13.64055 -0.033239 0.136704 0.047862 5.95670 2.24057 2.16394 0.143093 -0.191931 0.139019 2.23007 2.24057 9.87386 -0.143093 -0.191931 -0.139019 5.38584 1.36528 21.91469 -0.143093 0.191931 -0.139019 9.11247 1.36528 14.20476 0.143093 0.191931 0.139019 7.86385 0.98904 1.21939 -0.170804 0.127586 0.219970 0.32292 0.98904 10.81841 0.170804 0.127586 -0.219970 3.47869 2.61681 22.85924 0.170804 -0.127586 -0.219970 11.01962 2.61681 13.26021 -0.170804 -0.127586 0.219970 7.35481 0.20548 -0.08955 -0.039461 0.067755 0.047768 0.83196 0.20548 12.12735 0.039461 0.067755 -0.047768 7.73818 3.40037 0.08048 0.039461 -0.067755 -0.047768 10.51058 3.40037 11.95127 -0.039461 -0.067755 0.047768 7.20857 0.70012 7.39579 -0.014027 0.094863 0.043055 0.97820 0.70012 4.64201 0.014027 0.094863 -0.043055 4.13397 2.90573 16.68284 0.014027 -0.094863 -0.043055 10.36434 2.90573 19.43661 -0.014027 -0.094863 0.043055 8.27148 1.84603 7.17623 -0.167135 -0.163339 -0.076326 9.97729 1.84603 4.85552 0.167135 -0.163339 0.076326 3.07106 1.75982 16.90240 0.167135 0.163339 0.076326 1.36526 1.75982 19.22310 -0.167135 0.163339 -0.076326 3.16716 0.96992 7.23134 0.095873 -0.551744 0.314100 5.01961 0.96992 4.80646 -0.095873 -0.551744 -0.314100 8.17538 2.63594 16.84728 -0.095873 0.551744 -0.314100 6.32293 2.63594 19.27217 0.095873 0.551744 0.314100 1.92180 1.59055 6.43978 -0.027910 -0.146972 -0.032505 6.26497 1.59055 5.59802 0.027910 -0.146972 0.032505 -0.64125 2.01530 17.64490 0.027910 0.146972 0.032505 5.07757 2.01530 18.48060 -0.027910 0.146972 -0.032505 2.76758 2.35284 3.84185 0.013375 0.115715 -0.006671 5.41919 2.35284 8.19595 -0.013375 0.115715 0.006671 -1.48703 1.25301 20.24282 -0.013375 -0.115715 0.006671 5.92335 1.25301 15.88268 0.013375 -0.115715 -0.006671 7.85181 0.35706 3.76183 -0.002231 0.161153 -0.164974 0.33496 0.35706 8.27597 0.002231 0.161153 0.164974 3.49073 3.24879 20.31680 0.002231 -0.161153 0.164974 11.00758 3.24879 15.80265 -0.002231 -0.161153 -0.164974 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.2577335085 eV energy without entropy= -511.2577335085 energy(sigma->0) = -511.25773351 d Force = 0.4063927E-01[-0.142E-01, 0.954E-01] d Energy = 0.5013099E-01-0.949E-02 d Force = 0.1973288E+02[ 0.192E+02, 0.202E+02] d Ewald = 0.5718590E+02-0.375E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3555048E-01 (-0.1791747E+00) number of electron 319.9999956 magnetization augmentation part 24.6318222 magnetization free energy = -0.505614176028E+03 energy without entropy= -0.505614176028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.1224672E-01 (-0.5591092E-02) number of electron 319.9999956 magnetization augmentation part 24.5742825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 1.3681 free energy = -0.505601929306E+03 energy without entropy= -0.505601929306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1001264E-02 (-0.8396566E-03) number of electron 319.9999956 magnetization augmentation part 24.5567943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1811 0.9242 1.4380 free energy = -0.505600928043E+03 energy without entropy= -0.505600928042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1625370E-03 (-0.6841803E-04) number of electron 319.9999956 magnetization augmentation part 24.5567943 magnetization free energy = -0.505600765505E+03 energy without entropy= -0.505600765505E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0829 2 -39.0829 3 -39.3485 4 -39.3485 5 -95.6759 6 -95.6759 7 -95.6759 8 -95.6759 9 -75.3438 10 -75.3438 11 -75.3438 12 -75.3438 13 -75.2863 14 -75.2863 15 -75.2863 16 -75.2863 17 -75.3907 18 -75.3907 19 -75.3907 20 -75.3907 21 -75.2799 22 -75.2799 23 -75.2799 24 -75.2799 25 -75.5134 26 -75.5134 27 -75.5134 28 -75.5134 29 -75.3274 30 -75.3274 31 -75.3274 32 -75.3274 33 -75.6321 34 -75.6321 35 -75.6321 36 -75.6321 37 -75.8791 38 -75.8791 39 -75.8791 40 -75.8791 41 -75.6250 42 -75.6250 43 -75.6250 44 -75.6250 45 -75.6295 46 -75.6295 47 -75.6295 48 -75.6295 49 -39.1167 50 -39.1167 51 -39.1167 52 -39.1167 53 -39.0271 54 -39.0271 55 -39.0271 56 -39.0271 57 -38.8425 58 -38.8426 59 -38.8425 60 -38.8426 61 -38.9647 62 -38.9648 63 -38.9647 64 -38.9648 65 -39.2882 66 -39.2882 67 -39.2882 68 -39.2882 69 -39.2420 70 -39.2419 71 -39.2420 72 -39.2419 73 -39.3209 74 -39.3208 75 -39.3209 76 -39.3208 77 -39.0171 78 -39.0171 79 -39.0171 80 -39.0171 81 -39.1091 82 -39.1092 83 -39.1091 84 -39.1092 85 -39.2758 86 -39.2758 87 -39.2758 88 -39.2758 89 -39.1239 90 -39.1239 91 -39.1239 92 -39.1239 93 -39.1485 94 -39.1485 95 -39.1485 96 -39.1485 E-fermi : -1.3599 XC(G=0): -8.2295 alpha+bet : -6.6453 Fermi energy: -1.3598594324 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1809 2.00000 2 -24.1799 2.00000 3 -24.1789 2.00000 4 -24.1780 2.00000 5 -20.7486 2.00000 6 -20.7433 2.00000 7 -20.5584 2.00000 8 -20.5225 2.00000 9 -20.4836 2.00000 10 -20.4541 2.00000 11 -20.3268 2.00000 12 -20.3150 2.00000 13 -20.3136 2.00000 14 -20.2897 2.00000 15 -20.2787 2.00000 16 -20.2743 2.00000 17 -20.2676 2.00000 18 -20.2501 2.00000 19 -20.2479 2.00000 20 -20.2215 2.00000 21 -20.1931 2.00000 22 -20.1828 2.00000 23 -20.1715 2.00000 24 -20.1692 2.00000 25 -20.1009 2.00000 26 -20.0892 2.00000 27 -20.0164 2.00000 28 -20.0113 2.00000 29 -19.8838 2.00000 30 -19.8826 2.00000 31 -19.8741 2.00000 32 -19.8698 2.00000 33 -19.8485 2.00000 34 -19.8397 2.00000 35 -19.8221 2.00000 36 -19.8093 2.00000 37 -19.7888 2.00000 38 -19.7878 2.00000 39 -19.7770 2.00000 40 -19.7743 2.00000 41 -9.8973 2.00000 42 -9.8596 2.00000 43 -9.8419 2.00000 44 -9.8017 2.00000 45 -8.8771 2.00000 46 -8.8432 2.00000 47 -8.8057 2.00000 48 -8.7446 2.00000 49 -8.7259 2.00000 50 -8.6995 2.00000 51 -8.6572 2.00000 52 -8.6299 2.00000 53 -8.6038 2.00000 54 -8.5500 2.00000 55 -8.5482 2.00000 56 -8.5244 2.00000 57 -8.5174 2.00000 58 -8.4873 2.00000 59 -8.4129 2.00000 60 -8.3827 2.00000 61 -8.2325 2.00000 62 -8.2059 2.00000 63 -8.1776 2.00000 64 -8.1645 2.00000 65 -8.1264 2.00000 66 -8.1199 2.00000 67 -8.0585 2.00000 68 -8.0503 2.00000 69 -7.2349 2.00000 70 -7.2109 2.00000 71 -7.2045 2.00000 72 -7.1871 2.00000 73 -7.0677 2.00000 74 -7.0128 2.00000 75 -6.9047 2.00000 76 -6.8320 2.00000 77 -6.7168 2.00000 78 -6.7158 2.00000 79 -6.5993 2.00000 80 -6.5829 2.00000 81 -6.1797 2.00000 82 -6.1741 2.00000 83 -6.1568 2.00000 84 -6.1315 2.00000 85 -5.5811 2.00000 86 -5.5539 2.00000 87 -5.4132 2.00000 88 -5.3837 2.00000 89 -5.2667 2.00000 90 -5.2558 2.00000 91 -5.0538 2.00000 92 -4.9911 2.00000 93 -4.9767 2.00000 94 -4.9401 2.00000 95 -4.8821 2.00000 96 -4.8216 2.00000 97 -4.7758 2.00000 98 -4.7749 2.00000 99 -4.7146 2.00000 100 -4.6148 2.00000 101 -4.5961 2.00000 102 -4.5614 2.00000 103 -4.4829 2.00000 104 -4.4506 2.00000 105 -3.9031 2.00000 106 -3.9028 2.00000 107 -3.8681 2.00000 108 -3.8625 2.00000 109 -3.8495 2.00000 110 -3.8331 2.00000 111 -3.8084 2.00000 112 -3.7752 2.00000 113 -3.7069 2.00000 114 -3.6897 2.00000 115 -3.6288 2.00000 116 -3.5697 2.00000 117 -3.4926 2.00000 118 -3.4785 2.00000 119 -3.4781 2.00000 120 -3.4696 2.00000 121 -3.4469 2.00000 122 -3.4378 2.00000 123 -3.4345 2.00000 124 -3.4289 2.00000 125 -3.3176 2.00000 126 -3.3052 2.00000 127 -3.2078 2.00000 128 -3.2046 2.00000 129 -3.0395 2.00000 130 -3.0369 2.00000 131 -2.6189 2.00000 132 -2.6035 2.00000 133 -2.5882 2.00000 134 -2.5870 2.00000 135 -2.5774 2.00000 136 -2.5745 2.00000 137 -2.4332 2.00000 138 -2.4087 2.00000 139 -2.3569 2.00000 140 -2.3555 2.00000 141 -2.3524 2.00000 142 -2.2891 2.00000 143 -2.2693 2.00000 144 -2.2385 2.00000 145 -2.0901 2.00000 146 -2.0671 2.00000 147 -1.9574 2.00000 148 -1.9338 2.00000 149 -1.7563 2.00000 150 -1.7522 2.00000 151 -1.7480 2.00000 152 -1.7476 2.00000 153 -1.7147 2.00000 154 -1.7011 2.00000 155 -1.6996 2.00000 156 -1.6941 2.00000 157 -1.6744 2.00000 158 -1.6420 2.00000 159 -1.6180 2.00000 160 -1.5865 2.00000 161 3.6932 0.00000 162 4.1239 0.00000 163 4.1607 0.00000 164 5.0527 0.00000 165 5.4239 0.00000 166 6.1940 0.00000 167 6.6185 0.00000 168 6.7820 0.00000 169 6.8494 0.00000 170 7.0002 0.00000 171 7.0094 0.00000 172 7.1354 0.00000 173 7.1473 0.00000 174 7.2098 0.00000 175 7.3356 0.00000 176 7.3373 0.00000 177 7.4277 0.00000 178 7.4990 0.00000 179 7.5597 0.00000 180 7.6849 0.00000 181 7.7412 0.00000 182 7.8313 0.00000 183 7.9088 0.00000 184 7.9604 0.00000 185 7.9759 0.00000 186 8.0320 0.00000 187 8.0330 0.00000 188 8.2054 0.00000 189 8.3444 0.00000 190 8.3517 0.00000 191 8.4409 0.00000 192 8.4633 0.00000 193 8.5206 0.00000 194 8.5557 0.00000 195 8.6951 0.00000 196 8.7745 0.00000 197 8.8519 0.00000 198 8.9011 0.00000 199 8.9507 0.00000 200 9.0175 0.00000 201 9.0637 0.00000 202 9.1199 0.00000 203 9.1739 0.00000 204 9.2164 0.00000 205 9.2603 0.00000 206 9.3688 0.00000 207 9.3967 0.00000 208 9.4784 0.00000 209 9.5592 0.00000 210 9.5774 0.00000 211 9.6148 0.00000 212 9.6152 0.00000 213 9.8641 0.00000 214 9.9730 0.00000 215 10.0315 0.00000 216 10.0564 0.00000 217 10.0697 0.00000 218 10.2019 0.00000 219 10.2157 0.00000 220 10.2410 0.00000 221 10.3100 0.00000 222 10.3312 0.00000 223 10.4282 0.00000 224 10.4657 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1763 2.00000 2 -24.1756 2.00000 3 -24.1749 2.00000 4 -24.1739 2.00000 5 -20.7056 2.00000 6 -20.7043 2.00000 7 -20.5549 2.00000 8 -20.5358 2.00000 9 -20.4920 2.00000 10 -20.4794 2.00000 11 -20.3961 2.00000 12 -20.3762 2.00000 13 -20.3649 2.00000 14 -20.3329 2.00000 15 -20.3161 2.00000 16 -20.2866 2.00000 17 -20.2778 2.00000 18 -20.2631 2.00000 19 -20.2585 2.00000 20 -20.2359 2.00000 21 -20.2221 2.00000 22 -20.2096 2.00000 23 -20.1755 2.00000 24 -20.1732 2.00000 25 -20.1438 2.00000 26 -20.1070 2.00000 27 -20.0942 2.00000 28 -20.0515 2.00000 29 -19.8712 2.00000 30 -19.8609 2.00000 31 -19.8527 2.00000 32 -19.8357 2.00000 33 -19.8221 2.00000 34 -19.8103 2.00000 35 -19.7936 2.00000 36 -19.7882 2.00000 37 -19.7318 2.00000 38 -19.7164 2.00000 39 -19.6722 2.00000 40 -19.6636 2.00000 41 -10.1044 2.00000 42 -10.0530 2.00000 43 -10.0239 2.00000 44 -9.9623 2.00000 45 -8.8371 2.00000 46 -8.8067 2.00000 47 -8.7154 2.00000 48 -8.7116 2.00000 49 -8.7027 2.00000 50 -8.6306 2.00000 51 -8.5846 2.00000 52 -8.5672 2.00000 53 -8.5242 2.00000 54 -8.5110 2.00000 55 -8.4719 2.00000 56 -8.4510 2.00000 57 -8.4184 2.00000 58 -8.3961 2.00000 59 -8.3614 2.00000 60 -8.3262 2.00000 61 -8.3022 2.00000 62 -8.2853 2.00000 63 -8.2401 2.00000 64 -8.1576 2.00000 65 -8.1148 2.00000 66 -8.0459 2.00000 67 -8.0130 2.00000 68 -7.9454 2.00000 69 -7.1453 2.00000 70 -7.1425 2.00000 71 -7.0373 2.00000 72 -7.0269 2.00000 73 -6.9479 2.00000 74 -6.9440 2.00000 75 -6.8733 2.00000 76 -6.8511 2.00000 77 -6.7501 2.00000 78 -6.7286 2.00000 79 -6.6431 2.00000 80 -6.6349 2.00000 81 -6.3387 2.00000 82 -6.3385 2.00000 83 -6.1984 2.00000 84 -6.1946 2.00000 85 -5.5380 2.00000 86 -5.5294 2.00000 87 -5.4235 2.00000 88 -5.2986 2.00000 89 -5.2170 2.00000 90 -5.1948 2.00000 91 -5.0921 2.00000 92 -5.0569 2.00000 93 -5.0391 2.00000 94 -4.9670 2.00000 95 -4.8370 2.00000 96 -4.8239 2.00000 97 -4.8051 2.00000 98 -4.7546 2.00000 99 -4.7256 2.00000 100 -4.6977 2.00000 101 -4.6320 2.00000 102 -4.5956 2.00000 103 -4.5736 2.00000 104 -4.5466 2.00000 105 -4.0411 2.00000 106 -4.0072 2.00000 107 -3.9509 2.00000 108 -3.9205 2.00000 109 -3.8919 2.00000 110 -3.8578 2.00000 111 -3.8117 2.00000 112 -3.7984 2.00000 113 -3.7317 2.00000 114 -3.6474 2.00000 115 -3.6236 2.00000 116 -3.6154 2.00000 117 -3.5770 2.00000 118 -3.5517 2.00000 119 -3.5272 2.00000 120 -3.5078 2.00000 121 -3.4711 2.00000 122 -3.4463 2.00000 123 -3.4167 2.00000 124 -3.4008 2.00000 125 -3.3107 2.00000 126 -3.3092 2.00000 127 -3.0530 2.00000 128 -3.0381 2.00000 129 -2.9496 2.00000 130 -2.9477 2.00000 131 -2.6937 2.00000 132 -2.6702 2.00000 133 -2.6598 2.00000 134 -2.6017 2.00000 135 -2.5491 2.00000 136 -2.5060 2.00000 137 -2.4674 2.00000 138 -2.4575 2.00000 139 -2.4244 2.00000 140 -2.3753 2.00000 141 -2.3448 2.00000 142 -2.3160 2.00000 143 -2.2796 2.00000 144 -2.2540 2.00000 145 -2.1361 2.00000 146 -2.0979 2.00000 147 -1.9958 2.00000 148 -1.8795 2.00000 149 -1.7834 2.00000 150 -1.7744 2.00000 151 -1.7469 2.00000 152 -1.7362 2.00000 153 -1.7341 2.00000 154 -1.7168 2.00000 155 -1.7134 2.00000 156 -1.7073 2.00000 157 -1.6465 2.00000 158 -1.6345 2.00000 159 -1.6067 2.00000 160 -1.5907 2.00000 161 4.4828 0.00000 162 4.7486 0.00000 163 4.9242 0.00000 164 5.5475 0.00000 165 5.8821 0.00000 166 6.0895 0.00000 167 6.2513 0.00000 168 6.2981 0.00000 169 6.6860 0.00000 170 6.7266 0.00000 171 6.8095 0.00000 172 6.9088 0.00000 173 7.1264 0.00000 174 7.1668 0.00000 175 7.2920 0.00000 176 7.4099 0.00000 177 7.4394 0.00000 178 7.4958 0.00000 179 7.6051 0.00000 180 7.6144 0.00000 181 7.6390 0.00000 182 7.6557 0.00000 183 7.7707 0.00000 184 7.8039 0.00000 185 7.8763 0.00000 186 7.9627 0.00000 187 8.0067 0.00000 188 8.0125 0.00000 189 8.0893 0.00000 190 8.1618 0.00000 191 8.1961 0.00000 192 8.2640 0.00000 193 8.2930 0.00000 194 8.4268 0.00000 195 8.5450 0.00000 196 8.6252 0.00000 197 8.6774 0.00000 198 8.7122 0.00000 199 8.8172 0.00000 200 8.8676 0.00000 201 9.0545 0.00000 202 9.1147 0.00000 203 9.1371 0.00000 204 9.1917 0.00000 205 9.3083 0.00000 206 9.3932 0.00000 207 9.4361 0.00000 208 9.4813 0.00000 209 9.6004 0.00000 210 9.6939 0.00000 211 9.7723 0.00000 212 9.9223 0.00000 213 9.9316 0.00000 214 10.0011 0.00000 215 10.0241 0.00000 216 10.0807 0.00000 217 10.1949 0.00000 218 10.2332 0.00000 219 10.3406 0.00000 220 10.3702 0.00000 221 10.4214 0.00000 222 10.4668 0.00000 223 10.5230 0.00000 224 10.5843 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1747 2.00000 2 -24.1740 2.00000 3 -24.1735 2.00000 4 -24.1728 2.00000 5 -20.6843 2.00000 6 -20.6827 2.00000 7 -20.5560 2.00000 8 -20.5539 2.00000 9 -20.4945 2.00000 10 -20.4826 2.00000 11 -20.4119 2.00000 12 -20.3816 2.00000 13 -20.3743 2.00000 14 -20.3411 2.00000 15 -20.3360 2.00000 16 -20.3162 2.00000 17 -20.2965 2.00000 18 -20.2801 2.00000 19 -20.2580 2.00000 20 -20.2546 2.00000 21 -20.2212 2.00000 22 -20.2134 2.00000 23 -20.2121 2.00000 24 -20.1875 2.00000 25 -20.1119 2.00000 26 -20.1033 2.00000 27 -20.0710 2.00000 28 -20.0692 2.00000 29 -19.8750 2.00000 30 -19.8633 2.00000 31 -19.8416 2.00000 32 -19.8342 2.00000 33 -19.8023 2.00000 34 -19.7998 2.00000 35 -19.7910 2.00000 36 -19.7899 2.00000 37 -19.6721 2.00000 38 -19.6719 2.00000 39 -19.6684 2.00000 40 -19.6683 2.00000 41 -10.1206 2.00000 42 -10.1134 2.00000 43 -10.0614 2.00000 44 -10.0528 2.00000 45 -8.8058 2.00000 46 -8.7669 2.00000 47 -8.7529 2.00000 48 -8.6824 2.00000 49 -8.6586 2.00000 50 -8.6501 2.00000 51 -8.5904 2.00000 52 -8.5519 2.00000 53 -8.5431 2.00000 54 -8.5112 2.00000 55 -8.4781 2.00000 56 -8.4416 2.00000 57 -8.4360 2.00000 58 -8.4051 2.00000 59 -8.3827 2.00000 60 -8.3745 2.00000 61 -8.3006 2.00000 62 -8.2648 2.00000 63 -8.2138 2.00000 64 -8.2114 2.00000 65 -7.9422 2.00000 66 -7.9319 2.00000 67 -7.8737 2.00000 68 -7.8629 2.00000 69 -7.2013 2.00000 70 -7.1929 2.00000 71 -7.1270 2.00000 72 -7.1061 2.00000 73 -6.8858 2.00000 74 -6.8589 2.00000 75 -6.8452 2.00000 76 -6.8060 2.00000 77 -6.7686 2.00000 78 -6.6980 2.00000 79 -6.6245 2.00000 80 -6.5962 2.00000 81 -6.3791 2.00000 82 -6.3766 2.00000 83 -6.2147 2.00000 84 -6.2120 2.00000 85 -5.5163 2.00000 86 -5.5150 2.00000 87 -5.4231 2.00000 88 -5.4074 2.00000 89 -5.1484 2.00000 90 -5.1468 2.00000 91 -5.1369 2.00000 92 -5.0823 2.00000 93 -5.0290 2.00000 94 -5.0195 2.00000 95 -4.9133 2.00000 96 -4.8276 2.00000 97 -4.7984 2.00000 98 -4.7336 2.00000 99 -4.7284 2.00000 100 -4.6659 2.00000 101 -4.6405 2.00000 102 -4.6338 2.00000 103 -4.5339 2.00000 104 -4.5231 2.00000 105 -4.1001 2.00000 106 -4.0335 2.00000 107 -4.0225 2.00000 108 -3.9137 2.00000 109 -3.9118 2.00000 110 -3.8897 2.00000 111 -3.8180 2.00000 112 -3.8107 2.00000 113 -3.7724 2.00000 114 -3.6840 2.00000 115 -3.6528 2.00000 116 -3.5995 2.00000 117 -3.5879 2.00000 118 -3.5574 2.00000 119 -3.5116 2.00000 120 -3.4976 2.00000 121 -3.4722 2.00000 122 -3.4472 2.00000 123 -3.4228 2.00000 124 -3.3946 2.00000 125 -3.2587 2.00000 126 -3.2366 2.00000 127 -3.0734 2.00000 128 -3.0566 2.00000 129 -2.9234 2.00000 130 -2.9199 2.00000 131 -2.7161 2.00000 132 -2.6999 2.00000 133 -2.6699 2.00000 134 -2.6526 2.00000 135 -2.5009 2.00000 136 -2.4890 2.00000 137 -2.4810 2.00000 138 -2.4413 2.00000 139 -2.3780 2.00000 140 -2.3772 2.00000 141 -2.3496 2.00000 142 -2.3415 2.00000 143 -2.2856 2.00000 144 -2.2625 2.00000 145 -2.1750 2.00000 146 -2.1445 2.00000 147 -1.9222 2.00000 148 -1.9193 2.00000 149 -1.8014 2.00000 150 -1.7791 2.00000 151 -1.7650 2.00000 152 -1.7433 2.00000 153 -1.7331 2.00000 154 -1.7277 2.00000 155 -1.7067 2.00000 156 -1.7065 2.00000 157 -1.6349 2.00000 158 -1.6126 2.00000 159 -1.6117 2.00000 160 -1.5940 2.00000 161 4.8057 0.00000 162 5.1322 0.00000 163 5.1503 0.00000 164 5.8918 0.00000 165 6.0322 0.00000 166 6.2154 0.00000 167 6.3667 0.00000 168 6.3710 0.00000 169 6.6096 0.00000 170 6.7444 0.00000 171 6.7523 0.00000 172 6.7682 0.00000 173 6.8643 0.00000 174 6.9368 0.00000 175 7.1199 0.00000 176 7.1353 0.00000 177 7.2148 0.00000 178 7.3772 0.00000 179 7.4549 0.00000 180 7.5113 0.00000 181 7.5623 0.00000 182 7.5809 0.00000 183 7.6123 0.00000 184 7.7084 0.00000 185 7.7732 0.00000 186 7.7746 0.00000 187 7.8600 0.00000 188 7.8640 0.00000 189 7.9679 0.00000 190 8.0806 0.00000 191 8.2571 0.00000 192 8.2780 0.00000 193 8.3613 0.00000 194 8.3639 0.00000 195 8.4696 0.00000 196 8.5324 0.00000 197 8.6445 0.00000 198 8.7378 0.00000 199 8.7705 0.00000 200 9.0663 0.00000 201 9.1694 0.00000 202 9.2539 0.00000 203 9.3181 0.00000 204 9.3453 0.00000 205 9.4081 0.00000 206 9.5124 0.00000 207 9.6106 0.00000 208 9.6884 0.00000 209 9.7303 0.00000 210 9.7832 0.00000 211 9.8317 0.00000 212 9.9354 0.00000 213 10.0040 0.00000 214 10.0352 0.00000 215 10.0913 0.00000 216 10.1001 0.00000 217 10.2413 0.00000 218 10.2814 0.00000 219 10.3534 0.00000 220 10.4076 0.00000 221 10.4322 0.00000 222 10.4605 0.00000 223 10.5533 0.00000 224 10.5859 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1778 2.00000 2 -24.1772 2.00000 3 -24.1761 2.00000 4 -24.1753 2.00000 5 -20.7226 2.00000 6 -20.7212 2.00000 7 -20.5436 2.00000 8 -20.5154 2.00000 9 -20.5105 2.00000 10 -20.4818 2.00000 11 -20.3658 2.00000 12 -20.3552 2.00000 13 -20.3339 2.00000 14 -20.3277 2.00000 15 -20.2972 2.00000 16 -20.2875 2.00000 17 -20.2635 2.00000 18 -20.2550 2.00000 19 -20.2518 2.00000 20 -20.2280 2.00000 21 -20.2198 2.00000 22 -20.1936 2.00000 23 -20.1812 2.00000 24 -20.1680 2.00000 25 -20.1309 2.00000 26 -20.1052 2.00000 27 -20.0667 2.00000 28 -20.0372 2.00000 29 -19.8880 2.00000 30 -19.8690 2.00000 31 -19.8589 2.00000 32 -19.8502 2.00000 33 -19.8343 2.00000 34 -19.8196 2.00000 35 -19.7938 2.00000 36 -19.7793 2.00000 37 -19.7730 2.00000 38 -19.7496 2.00000 39 -19.7106 2.00000 40 -19.6961 2.00000 41 -10.0258 2.00000 42 -9.9756 2.00000 43 -9.9533 2.00000 44 -9.8961 2.00000 45 -8.8520 2.00000 46 -8.8191 2.00000 47 -8.7554 2.00000 48 -8.7172 2.00000 49 -8.6929 2.00000 50 -8.6323 2.00000 51 -8.6212 2.00000 52 -8.5845 2.00000 53 -8.5697 2.00000 54 -8.5332 2.00000 55 -8.4877 2.00000 56 -8.4711 2.00000 57 -8.4261 2.00000 58 -8.4007 2.00000 59 -8.3915 2.00000 60 -8.3682 2.00000 61 -8.2672 2.00000 62 -8.2533 2.00000 63 -8.1930 2.00000 64 -8.1600 2.00000 65 -8.1084 2.00000 66 -8.0600 2.00000 67 -8.0435 2.00000 68 -8.0345 2.00000 69 -7.2262 2.00000 70 -7.1803 2.00000 71 -7.0750 2.00000 72 -7.0404 2.00000 73 -7.0295 2.00000 74 -6.9899 2.00000 75 -6.8743 2.00000 76 -6.8039 2.00000 77 -6.7861 2.00000 78 -6.7625 2.00000 79 -6.6883 2.00000 80 -6.6493 2.00000 81 -6.2570 2.00000 82 -6.2513 2.00000 83 -6.1753 2.00000 84 -6.1642 2.00000 85 -5.5332 2.00000 86 -5.5043 2.00000 87 -5.3550 2.00000 88 -5.3426 2.00000 89 -5.2995 2.00000 90 -5.2403 2.00000 91 -5.0636 2.00000 92 -5.0317 2.00000 93 -5.0135 2.00000 94 -4.9864 2.00000 95 -4.8872 2.00000 96 -4.8592 2.00000 97 -4.8286 2.00000 98 -4.7469 2.00000 99 -4.7147 2.00000 100 -4.6775 2.00000 101 -4.6301 2.00000 102 -4.6209 2.00000 103 -4.5255 2.00000 104 -4.5073 2.00000 105 -3.9726 2.00000 106 -3.9192 2.00000 107 -3.9070 2.00000 108 -3.8661 2.00000 109 -3.8616 2.00000 110 -3.8390 2.00000 111 -3.7982 2.00000 112 -3.7915 2.00000 113 -3.7212 2.00000 114 -3.6852 2.00000 115 -3.6135 2.00000 116 -3.5758 2.00000 117 -3.5372 2.00000 118 -3.5263 2.00000 119 -3.5080 2.00000 120 -3.4949 2.00000 121 -3.4604 2.00000 122 -3.4548 2.00000 123 -3.4178 2.00000 124 -3.4118 2.00000 125 -3.3110 2.00000 126 -3.3032 2.00000 127 -3.1088 2.00000 128 -3.0984 2.00000 129 -2.9826 2.00000 130 -2.9672 2.00000 131 -2.6669 2.00000 132 -2.6453 2.00000 133 -2.6283 2.00000 134 -2.5946 2.00000 135 -2.5703 2.00000 136 -2.5254 2.00000 137 -2.4625 2.00000 138 -2.4486 2.00000 139 -2.4152 2.00000 140 -2.3738 2.00000 141 -2.3259 2.00000 142 -2.3084 2.00000 143 -2.2727 2.00000 144 -2.2581 2.00000 145 -2.1252 2.00000 146 -2.0904 2.00000 147 -1.9751 2.00000 148 -1.8966 2.00000 149 -1.7702 2.00000 150 -1.7472 2.00000 151 -1.7440 2.00000 152 -1.7309 2.00000 153 -1.7196 2.00000 154 -1.7165 2.00000 155 -1.7103 2.00000 156 -1.6980 2.00000 157 -1.6673 2.00000 158 -1.6502 2.00000 159 -1.6132 2.00000 160 -1.5914 2.00000 161 4.1244 0.00000 162 4.4155 0.00000 163 4.6127 0.00000 164 5.2724 0.00000 165 5.6865 0.00000 166 6.2354 0.00000 167 6.4755 0.00000 168 6.6295 0.00000 169 6.7849 0.00000 170 6.8388 0.00000 171 6.9003 0.00000 172 7.0212 0.00000 173 7.0815 0.00000 174 7.2172 0.00000 175 7.3184 0.00000 176 7.3537 0.00000 177 7.3912 0.00000 178 7.4655 0.00000 179 7.5136 0.00000 180 7.6393 0.00000 181 7.7282 0.00000 182 7.7807 0.00000 183 7.7952 0.00000 184 7.8873 0.00000 185 7.8918 0.00000 186 8.0081 0.00000 187 8.0564 0.00000 188 8.0771 0.00000 189 8.1449 0.00000 190 8.1833 0.00000 191 8.2909 0.00000 192 8.3730 0.00000 193 8.3868 0.00000 194 8.5353 0.00000 195 8.5551 0.00000 196 8.6089 0.00000 197 8.6473 0.00000 198 8.7244 0.00000 199 8.8299 0.00000 200 8.8812 0.00000 201 9.0041 0.00000 202 9.0433 0.00000 203 9.1552 0.00000 204 9.2137 0.00000 205 9.2674 0.00000 206 9.3464 0.00000 207 9.4140 0.00000 208 9.4488 0.00000 209 9.5266 0.00000 210 9.6580 0.00000 211 9.7206 0.00000 212 9.8054 0.00000 213 9.9108 0.00000 214 9.9772 0.00000 215 10.0302 0.00000 216 10.0690 0.00000 217 10.2153 0.00000 218 10.2629 0.00000 219 10.2802 0.00000 220 10.2910 0.00000 221 10.4043 0.00000 222 10.4133 0.00000 223 10.4960 0.00000 224 10.5614 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1736 2.00000 2 -24.1734 2.00000 3 -24.1724 2.00000 4 -24.1718 2.00000 5 -20.6806 2.00000 6 -20.6804 2.00000 7 -20.5645 2.00000 8 -20.5622 2.00000 9 -20.4819 2.00000 10 -20.4768 2.00000 11 -20.4136 2.00000 12 -20.3982 2.00000 13 -20.3648 2.00000 14 -20.3501 2.00000 15 -20.3251 2.00000 16 -20.3114 2.00000 17 -20.3023 2.00000 18 -20.2890 2.00000 19 -20.2561 2.00000 20 -20.2301 2.00000 21 -20.2235 2.00000 22 -20.2042 2.00000 23 -20.1840 2.00000 24 -20.1730 2.00000 25 -20.1401 2.00000 26 -20.1268 2.00000 27 -20.0748 2.00000 28 -20.0656 2.00000 29 -19.8927 2.00000 30 -19.8924 2.00000 31 -19.8612 2.00000 32 -19.8510 2.00000 33 -19.8120 2.00000 34 -19.7867 2.00000 35 -19.7669 2.00000 36 -19.7554 2.00000 37 -19.6994 2.00000 38 -19.6837 2.00000 39 -19.6641 2.00000 40 -19.6448 2.00000 41 -10.1426 2.00000 42 -10.0918 2.00000 43 -10.0465 2.00000 44 -9.9897 2.00000 45 -8.7816 2.00000 46 -8.7620 2.00000 47 -8.6933 2.00000 48 -8.6907 2.00000 49 -8.6483 2.00000 50 -8.6289 2.00000 51 -8.6037 2.00000 52 -8.5895 2.00000 53 -8.5580 2.00000 54 -8.5293 2.00000 55 -8.4799 2.00000 56 -8.4315 2.00000 57 -8.4097 2.00000 58 -8.3683 2.00000 59 -8.3429 2.00000 60 -8.3033 2.00000 61 -8.2864 2.00000 62 -8.2367 2.00000 63 -8.2035 2.00000 64 -8.1529 2.00000 65 -7.9739 2.00000 66 -7.9424 2.00000 67 -7.8944 2.00000 68 -7.8862 2.00000 69 -7.2096 2.00000 70 -7.1457 2.00000 71 -7.1158 2.00000 72 -7.0938 2.00000 73 -7.0500 2.00000 74 -7.0249 2.00000 75 -6.9130 2.00000 76 -6.8954 2.00000 77 -6.7236 2.00000 78 -6.7070 2.00000 79 -6.6720 2.00000 80 -6.6235 2.00000 81 -6.3056 2.00000 82 -6.3019 2.00000 83 -6.1908 2.00000 84 -6.1778 2.00000 85 -5.4753 2.00000 86 -5.4644 2.00000 87 -5.4115 2.00000 88 -5.3305 2.00000 89 -5.2751 2.00000 90 -5.2511 2.00000 91 -5.1124 2.00000 92 -5.0975 2.00000 93 -5.0697 2.00000 94 -5.0366 2.00000 95 -5.0242 2.00000 96 -4.9470 2.00000 97 -4.8880 2.00000 98 -4.8675 2.00000 99 -4.7934 2.00000 100 -4.7497 2.00000 101 -4.6341 2.00000 102 -4.5827 2.00000 103 -4.5334 2.00000 104 -4.5114 2.00000 105 -3.9646 2.00000 106 -3.9531 2.00000 107 -3.9430 2.00000 108 -3.9188 2.00000 109 -3.8862 2.00000 110 -3.8348 2.00000 111 -3.8170 2.00000 112 -3.7809 2.00000 113 -3.7344 2.00000 114 -3.6354 2.00000 115 -3.6308 2.00000 116 -3.5739 2.00000 117 -3.5489 2.00000 118 -3.5419 2.00000 119 -3.5272 2.00000 120 -3.5210 2.00000 121 -3.4444 2.00000 122 -3.4350 2.00000 123 -3.4002 2.00000 124 -3.3981 2.00000 125 -3.2610 2.00000 126 -3.2557 2.00000 127 -3.0149 2.00000 128 -3.0046 2.00000 129 -2.8852 2.00000 130 -2.8526 2.00000 131 -2.7457 2.00000 132 -2.7105 2.00000 133 -2.7030 2.00000 134 -2.6083 2.00000 135 -2.5511 2.00000 136 -2.5267 2.00000 137 -2.4927 2.00000 138 -2.4821 2.00000 139 -2.4385 2.00000 140 -2.4217 2.00000 141 -2.4007 2.00000 142 -2.3375 2.00000 143 -2.2631 2.00000 144 -2.2463 2.00000 145 -2.1711 2.00000 146 -2.1160 2.00000 147 -1.9692 2.00000 148 -1.8976 2.00000 149 -1.7684 2.00000 150 -1.7543 2.00000 151 -1.7388 2.00000 152 -1.7195 2.00000 153 -1.7122 2.00000 154 -1.7056 2.00000 155 -1.7013 2.00000 156 -1.6938 2.00000 157 -1.6732 2.00000 158 -1.6598 2.00000 159 -1.6227 2.00000 160 -1.6033 2.00000 161 4.8649 0.00000 162 5.0125 0.00000 163 5.3002 0.00000 164 5.6590 0.00000 165 6.0975 0.00000 166 6.2085 0.00000 167 6.3000 0.00000 168 6.4488 0.00000 169 6.6166 0.00000 170 6.6593 0.00000 171 6.7873 0.00000 172 6.9528 0.00000 173 6.9857 0.00000 174 7.0404 0.00000 175 7.1505 0.00000 176 7.2336 0.00000 177 7.3362 0.00000 178 7.3388 0.00000 179 7.4042 0.00000 180 7.4546 0.00000 181 7.4781 0.00000 182 7.5500 0.00000 183 7.6110 0.00000 184 7.6636 0.00000 185 7.7731 0.00000 186 7.8022 0.00000 187 7.8279 0.00000 188 7.9304 0.00000 189 8.0660 0.00000 190 8.0721 0.00000 191 8.1377 0.00000 192 8.1961 0.00000 193 8.2376 0.00000 194 8.3225 0.00000 195 8.3946 0.00000 196 8.4511 0.00000 197 8.5441 0.00000 198 8.6513 0.00000 199 8.7018 0.00000 200 8.7364 0.00000 201 8.9588 0.00000 202 9.0370 0.00000 203 9.0513 0.00000 204 9.2263 0.00000 205 9.4005 0.00000 206 9.4042 0.00000 207 9.5511 0.00000 208 9.5671 0.00000 209 9.6896 0.00000 210 9.7177 0.00000 211 9.8420 0.00000 212 9.8704 0.00000 213 9.9303 0.00000 214 10.0692 0.00000 215 10.0735 0.00000 216 10.1606 0.00000 217 10.2308 0.00000 218 10.2978 0.00000 219 10.3287 0.00000 220 10.3700 0.00000 221 10.4752 0.00000 222 10.5265 0.00000 223 10.5662 0.00000 224 10.7034 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1714 2.00000 2 -24.1708 2.00000 3 -24.1704 2.00000 4 -24.1699 2.00000 5 -20.6335 2.00000 6 -20.6325 2.00000 7 -20.6185 2.00000 8 -20.6174 2.00000 9 -20.4481 2.00000 10 -20.4353 2.00000 11 -20.4294 2.00000 12 -20.4119 2.00000 13 -20.3764 2.00000 14 -20.3740 2.00000 15 -20.3408 2.00000 16 -20.3364 2.00000 17 -20.3280 2.00000 18 -20.3273 2.00000 19 -20.2415 2.00000 20 -20.2233 2.00000 21 -20.2218 2.00000 22 -20.2197 2.00000 23 -20.1769 2.00000 24 -20.1765 2.00000 25 -20.1607 2.00000 26 -20.1334 2.00000 27 -20.0828 2.00000 28 -20.0685 2.00000 29 -19.9156 2.00000 30 -19.8887 2.00000 31 -19.8870 2.00000 32 -19.8593 2.00000 33 -19.7626 2.00000 34 -19.7613 2.00000 35 -19.7576 2.00000 36 -19.7478 2.00000 37 -19.6676 2.00000 38 -19.6573 2.00000 39 -19.6418 2.00000 40 -19.6358 2.00000 41 -10.1833 2.00000 42 -10.1547 2.00000 43 -10.0652 2.00000 44 -10.0312 2.00000 45 -8.7582 2.00000 46 -8.7068 2.00000 47 -8.6880 2.00000 48 -8.6830 2.00000 49 -8.6470 2.00000 50 -8.5887 2.00000 51 -8.5759 2.00000 52 -8.5516 2.00000 53 -8.5439 2.00000 54 -8.5183 2.00000 55 -8.4640 2.00000 56 -8.4616 2.00000 57 -8.4073 2.00000 58 -8.3474 2.00000 59 -8.3315 2.00000 60 -8.3060 2.00000 61 -8.2955 2.00000 62 -8.1952 2.00000 63 -8.1376 2.00000 64 -8.1146 2.00000 65 -7.9114 2.00000 66 -7.8537 2.00000 67 -7.8263 2.00000 68 -7.7958 2.00000 69 -7.2238 2.00000 70 -7.2226 2.00000 71 -7.2065 2.00000 72 -7.1893 2.00000 73 -7.1342 2.00000 74 -7.1133 2.00000 75 -6.9627 2.00000 76 -6.9556 2.00000 77 -6.6577 2.00000 78 -6.6314 2.00000 79 -6.5683 2.00000 80 -6.5508 2.00000 81 -6.2942 2.00000 82 -6.2814 2.00000 83 -6.1796 2.00000 84 -6.1794 2.00000 85 -5.4421 2.00000 86 -5.4190 2.00000 87 -5.4174 2.00000 88 -5.4052 2.00000 89 -5.2513 2.00000 90 -5.2465 2.00000 91 -5.2240 2.00000 92 -5.1542 2.00000 93 -5.1395 2.00000 94 -5.1147 2.00000 95 -5.0346 2.00000 96 -5.0285 2.00000 97 -4.9585 2.00000 98 -4.9557 2.00000 99 -4.8449 2.00000 100 -4.8251 2.00000 101 -4.6854 2.00000 102 -4.5438 2.00000 103 -4.5116 2.00000 104 -4.4572 2.00000 105 -4.0255 2.00000 106 -3.9840 2.00000 107 -3.9441 2.00000 108 -3.9023 2.00000 109 -3.8684 2.00000 110 -3.8255 2.00000 111 -3.7841 2.00000 112 -3.7685 2.00000 113 -3.6387 2.00000 114 -3.6242 2.00000 115 -3.5887 2.00000 116 -3.5841 2.00000 117 -3.5692 2.00000 118 -3.5567 2.00000 119 -3.5512 2.00000 120 -3.5307 2.00000 121 -3.4242 2.00000 122 -3.4057 2.00000 123 -3.3918 2.00000 124 -3.3840 2.00000 125 -3.2333 2.00000 126 -3.2308 2.00000 127 -2.9583 2.00000 128 -2.9565 2.00000 129 -2.8234 2.00000 130 -2.7916 2.00000 131 -2.7841 2.00000 132 -2.7066 2.00000 133 -2.6947 2.00000 134 -2.6907 2.00000 135 -2.5743 2.00000 136 -2.5385 2.00000 137 -2.5079 2.00000 138 -2.4963 2.00000 139 -2.4807 2.00000 140 -2.4556 2.00000 141 -2.4183 2.00000 142 -2.4020 2.00000 143 -2.2584 2.00000 144 -2.2290 2.00000 145 -2.1703 2.00000 146 -2.1327 2.00000 147 -1.9423 2.00000 148 -1.9330 2.00000 149 -1.7879 2.00000 150 -1.7462 2.00000 151 -1.7328 2.00000 152 -1.7060 2.00000 153 -1.7043 2.00000 154 -1.6894 2.00000 155 -1.6848 2.00000 156 -1.6843 2.00000 157 -1.6818 2.00000 158 -1.6646 2.00000 159 -1.6404 2.00000 160 -1.6126 2.00000 161 5.6397 0.00000 162 5.6832 0.00000 163 5.8001 0.00000 164 5.8575 0.00000 165 6.0108 0.00000 166 6.1384 0.00000 167 6.1451 0.00000 168 6.3478 0.00000 169 6.5094 0.00000 170 6.6358 0.00000 171 6.7059 0.00000 172 6.7406 0.00000 173 6.9018 0.00000 174 7.0153 0.00000 175 7.0424 0.00000 176 7.0475 0.00000 177 7.2418 0.00000 178 7.2683 0.00000 179 7.2799 0.00000 180 7.4061 0.00000 181 7.4374 0.00000 182 7.4392 0.00000 183 7.5472 0.00000 184 7.5596 0.00000 185 7.6104 0.00000 186 7.6891 0.00000 187 7.7562 0.00000 188 7.7758 0.00000 189 7.8107 0.00000 190 7.8748 0.00000 191 7.9156 0.00000 192 7.9656 0.00000 193 8.2079 0.00000 194 8.2977 0.00000 195 8.3210 0.00000 196 8.3371 0.00000 197 8.4362 0.00000 198 8.5335 0.00000 199 8.6766 0.00000 200 8.6819 0.00000 201 8.7117 0.00000 202 9.0171 0.00000 203 9.0528 0.00000 204 9.2951 0.00000 205 9.3564 0.00000 206 9.3859 0.00000 207 9.6828 0.00000 208 9.7195 0.00000 209 9.7863 0.00000 210 9.8308 0.00000 211 9.8330 0.00000 212 9.9302 0.00000 213 10.1329 0.00000 214 10.1620 0.00000 215 10.2392 0.00000 216 10.2693 0.00000 217 10.2941 0.00000 218 10.4585 0.00000 219 10.4676 0.00000 220 10.5484 0.00000 221 10.6305 0.00000 222 10.6410 0.00000 223 10.7588 0.00000 224 10.8610 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1738 2.00000 2 -24.1735 2.00000 3 -24.1728 2.00000 4 -24.1718 2.00000 5 -20.6773 2.00000 6 -20.6758 2.00000 7 -20.5744 2.00000 8 -20.5675 2.00000 9 -20.4741 2.00000 10 -20.4505 2.00000 11 -20.4230 2.00000 12 -20.4119 2.00000 13 -20.3913 2.00000 14 -20.3760 2.00000 15 -20.3202 2.00000 16 -20.3006 2.00000 17 -20.2904 2.00000 18 -20.2655 2.00000 19 -20.2618 2.00000 20 -20.2417 2.00000 21 -20.2324 2.00000 22 -20.2134 2.00000 23 -20.1939 2.00000 24 -20.1903 2.00000 25 -20.1338 2.00000 26 -20.0992 2.00000 27 -20.0893 2.00000 28 -20.0692 2.00000 29 -19.8766 2.00000 30 -19.8729 2.00000 31 -19.8549 2.00000 32 -19.8342 2.00000 33 -19.8171 2.00000 34 -19.8010 2.00000 35 -19.7829 2.00000 36 -19.7589 2.00000 37 -19.6916 2.00000 38 -19.6836 2.00000 39 -19.6456 2.00000 40 -19.6352 2.00000 41 -10.1668 2.00000 42 -10.0991 2.00000 43 -10.0872 2.00000 44 -10.0121 2.00000 45 -8.8003 2.00000 46 -8.7424 2.00000 47 -8.7215 2.00000 48 -8.6838 2.00000 49 -8.6565 2.00000 50 -8.6242 2.00000 51 -8.5869 2.00000 52 -8.5782 2.00000 53 -8.5502 2.00000 54 -8.5381 2.00000 55 -8.4869 2.00000 56 -8.4479 2.00000 57 -8.4108 2.00000 58 -8.3620 2.00000 59 -8.3403 2.00000 60 -8.3083 2.00000 61 -8.2950 2.00000 62 -8.2796 2.00000 63 -8.2426 2.00000 64 -8.1959 2.00000 65 -8.0001 2.00000 66 -7.9612 2.00000 67 -7.8697 2.00000 68 -7.8229 2.00000 69 -7.1615 2.00000 70 -7.1160 2.00000 71 -7.0614 2.00000 72 -7.0086 2.00000 73 -6.9882 2.00000 74 -6.9523 2.00000 75 -6.9327 2.00000 76 -6.8593 2.00000 77 -6.7665 2.00000 78 -6.6906 2.00000 79 -6.6627 2.00000 80 -6.5926 2.00000 81 -6.3604 2.00000 82 -6.3565 2.00000 83 -6.2104 2.00000 84 -6.2058 2.00000 85 -5.5267 2.00000 86 -5.4989 2.00000 87 -5.4486 2.00000 88 -5.3280 2.00000 89 -5.2229 2.00000 90 -5.2130 2.00000 91 -5.1198 2.00000 92 -5.0797 2.00000 93 -5.0372 2.00000 94 -5.0029 2.00000 95 -4.9223 2.00000 96 -4.9013 2.00000 97 -4.8582 2.00000 98 -4.7947 2.00000 99 -4.7798 2.00000 100 -4.7287 2.00000 101 -4.6101 2.00000 102 -4.5951 2.00000 103 -4.5780 2.00000 104 -4.5051 2.00000 105 -4.0307 2.00000 106 -4.0135 2.00000 107 -3.9725 2.00000 108 -3.9453 2.00000 109 -3.9003 2.00000 110 -3.8712 2.00000 111 -3.8377 2.00000 112 -3.8051 2.00000 113 -3.7745 2.00000 114 -3.6500 2.00000 115 -3.6327 2.00000 116 -3.5853 2.00000 117 -3.5697 2.00000 118 -3.5600 2.00000 119 -3.5151 2.00000 120 -3.5017 2.00000 121 -3.4596 2.00000 122 -3.4354 2.00000 123 -3.4146 2.00000 124 -3.4084 2.00000 125 -3.2815 2.00000 126 -3.2667 2.00000 127 -2.9887 2.00000 128 -2.9796 2.00000 129 -2.9214 2.00000 130 -2.8563 2.00000 131 -2.7692 2.00000 132 -2.7249 2.00000 133 -2.7103 2.00000 134 -2.5449 2.00000 135 -2.5283 2.00000 136 -2.5206 2.00000 137 -2.4913 2.00000 138 -2.4727 2.00000 139 -2.4418 2.00000 140 -2.4258 2.00000 141 -2.3942 2.00000 142 -2.3326 2.00000 143 -2.2614 2.00000 144 -2.2490 2.00000 145 -2.1704 2.00000 146 -2.1106 2.00000 147 -1.9944 2.00000 148 -1.8812 2.00000 149 -1.7828 2.00000 150 -1.7688 2.00000 151 -1.7491 2.00000 152 -1.7358 2.00000 153 -1.7226 2.00000 154 -1.7175 2.00000 155 -1.7096 2.00000 156 -1.6974 2.00000 157 -1.6485 2.00000 158 -1.6361 2.00000 159 -1.6146 2.00000 160 -1.5972 2.00000 161 5.1140 0.00000 162 5.2510 0.00000 163 5.4786 0.00000 164 5.7339 0.00000 165 5.8355 0.00000 166 5.9393 0.00000 167 6.0697 0.00000 168 6.3165 0.00000 169 6.4832 0.00000 170 6.6116 0.00000 171 6.6744 0.00000 172 7.0118 0.00000 173 7.0442 0.00000 174 7.0757 0.00000 175 7.1941 0.00000 176 7.2304 0.00000 177 7.3054 0.00000 178 7.3326 0.00000 179 7.4571 0.00000 180 7.4955 0.00000 181 7.5241 0.00000 182 7.5433 0.00000 183 7.6275 0.00000 184 7.6915 0.00000 185 7.7760 0.00000 186 7.8381 0.00000 187 7.9165 0.00000 188 7.9608 0.00000 189 8.0521 0.00000 190 8.0821 0.00000 191 8.1891 0.00000 192 8.2178 0.00000 193 8.2995 0.00000 194 8.3738 0.00000 195 8.4804 0.00000 196 8.5727 0.00000 197 8.6330 0.00000 198 8.7206 0.00000 199 8.7738 0.00000 200 8.9008 0.00000 201 9.0409 0.00000 202 9.1336 0.00000 203 9.1686 0.00000 204 9.2018 0.00000 205 9.2932 0.00000 206 9.3614 0.00000 207 9.4973 0.00000 208 9.5814 0.00000 209 9.6372 0.00000 210 9.7225 0.00000 211 9.7376 0.00000 212 9.7726 0.00000 213 9.8582 0.00000 214 10.0000 0.00000 215 10.1320 0.00000 216 10.1537 0.00000 217 10.2310 0.00000 218 10.2899 0.00000 219 10.3290 0.00000 220 10.3480 0.00000 221 10.4288 0.00000 222 10.5074 0.00000 223 10.5877 0.00000 224 10.6284 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.995 9.591 -0.000 0.000 -0.000 -0.000 0.000 -0.000 9.591 30.532 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 7.065 0.001 -0.000 10.438 0.001 -0.001 0.000 0.000 0.001 7.065 0.001 0.001 10.438 0.001 -0.000 -0.000 -0.000 0.001 7.066 -0.001 0.001 10.439 -0.000 -0.000 10.438 0.001 -0.001 14.558 0.002 -0.001 0.000 0.000 0.001 10.438 0.001 0.002 14.557 0.002 -0.000 -0.000 -0.001 0.001 10.439 -0.001 0.002 14.559 -0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.001 0.002 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.931 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.001 -0.000 0.005 0.001 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.113 -0.000 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.113 0.001 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.001 0.113 -0.000 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.013 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.047 -0.013 0.004 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.014 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.017 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.017 0.033 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2780600 Edisp (eV): -5.66097 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 450.59471 450.59471 450.59471 Ewald -3605.15975 -3068.41070 -3696.59936 -0.00000 0.00000 1006.77706 Hartree 2617.99292 2854.63387 2642.35776 -0.00000 -0.00002 413.27362 E(xc) -1474.66623 -1472.19839 -1475.32818 0.00028 0.00004 3.51591 Local -3499.87933 -4194.29378 -3473.36453 0.00304 -0.00001 -1259.09905 n-local -851.16822 -853.87001 -853.47585 0.00036 0.00063 2.99543 augment 215.03376 210.02286 217.72736 -0.00066 -0.00015 -10.43110 Kinetic 6155.70725 6081.87661 6198.09227 0.00025 0.00012 -158.36682 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.84875 -7.77646 -8.03411 0.00000 0.00000 0.16020 ------------------------------------------------------------------------------------- Total 0.60636 0.57870 1.97007 0.00000 0.00000 -1.17477 in kB 1.10863 1.05805 3.60193 0.00000 0.00000 -2.14785 external pressure = 1.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 876.31 direct lattice vectors reciprocal lattice vectors 10.069761904 0.000000000 -0.001194613 0.099309043 -0.138498389 0.015414781 5.034880952 3.610150298 -0.000597307 0.000000000 0.276996778 0.000000000 -3.741712253 0.000000000 24.105814963 0.000004921 0.000000000 0.041484530 length of vectors 10.069761975 6.195418608 24.394481458 0.171118980 0.276996778 0.041484531 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.793E-13 -.307E-12 -.626E-13 -.225E-14 -.104E-13 0.220E-13 0.505E-28 0.000E+00 0.000E+00 -.520E-13 -.352E-12 0.528E-12 0.116E-12 0.378E-12 0.316E-14 -.679E-11 -.139E-11 -.533E-11 0.268E-27 0.000E+00 -.202E-27 -.417E-12 -.208E-13 -.395E-12 0.720E-05 -.211E+01 -.713E-05 0.135E-11 0.178E+01 -.106E-11 0.359E-17 0.372E+00 0.106E-21 0.417E-07 -.313E-03 0.196E-06 -.720E-05 0.211E+01 0.713E-05 -.134E-11 -.178E+01 0.203E-11 0.102E-16 -.372E+00 0.635E-21 -.417E-07 0.313E-03 -.196E-06 -.125E+02 -.252E+01 -.212E+02 0.129E+02 0.207E+01 0.218E+02 -.704E+00 0.209E+00 -.120E+00 -.755E-02 -.332E-02 0.278E-02 0.125E+02 -.252E+01 0.212E+02 -.129E+02 0.207E+01 -.218E+02 0.704E+00 0.209E+00 0.120E+00 0.755E-02 -.332E-02 -.278E-02 0.125E+02 0.252E+01 0.212E+02 -.129E+02 -.207E+01 -.218E+02 0.704E+00 -.209E+00 0.120E+00 0.755E-02 0.332E-02 -.278E-02 -.125E+02 0.252E+01 -.212E+02 0.129E+02 -.207E+01 0.218E+02 -.704E+00 -.209E+00 -.120E+00 -.755E-02 0.332E-02 0.278E-02 0.145E+03 -.162E+03 -.616E+02 -.174E+03 0.192E+03 0.716E+02 0.286E+02 -.289E+02 -.996E+01 0.804E-02 -.154E-02 -.281E-02 -.145E+03 -.162E+03 0.616E+02 0.174E+03 0.192E+03 -.716E+02 -.286E+02 -.289E+02 0.996E+01 -.804E-02 -.154E-02 0.281E-02 -.145E+03 0.162E+03 0.616E+02 0.174E+03 -.192E+03 -.716E+02 -.286E+02 0.289E+02 0.996E+01 -.804E-02 0.154E-02 0.281E-02 0.145E+03 0.162E+03 -.616E+02 -.174E+03 -.192E+03 0.716E+02 0.286E+02 0.289E+02 -.996E+01 0.804E-02 0.154E-02 -.281E-02 -.167E+03 0.651E+01 -.172E+03 0.197E+03 -.748E+01 0.204E+03 -.301E+02 0.947E+00 -.312E+02 -.114E-01 0.558E-04 0.937E-02 0.167E+03 0.651E+01 0.172E+03 -.197E+03 -.748E+01 -.204E+03 0.301E+02 0.947E+00 0.312E+02 0.114E-01 0.564E-04 -.937E-02 0.167E+03 -.651E+01 0.172E+03 -.197E+03 0.748E+01 -.204E+03 0.301E+02 -.947E+00 0.312E+02 0.114E-01 -.558E-04 -.937E-02 -.167E+03 -.651E+01 -.172E+03 0.197E+03 0.748E+01 0.204E+03 -.301E+02 -.947E+00 -.312E+02 -.114E-01 -.564E-04 0.937E-02 -.114E+03 -.610E+02 0.210E+03 0.131E+03 0.701E+02 -.249E+03 -.170E+02 -.895E+01 0.387E+02 -.126E-01 0.254E-02 0.699E-02 0.114E+03 -.610E+02 -.210E+03 -.131E+03 0.701E+02 0.249E+03 0.170E+02 -.895E+01 -.387E+02 0.126E-01 0.254E-02 -.699E-02 0.114E+03 0.610E+02 -.210E+03 -.131E+03 -.701E+02 0.249E+03 0.170E+02 0.895E+01 -.387E+02 0.126E-01 -.254E-02 -.699E-02 -.114E+03 0.610E+02 0.210E+03 0.131E+03 -.701E+02 -.249E+03 -.170E+02 0.895E+01 0.387E+02 -.126E-01 -.254E-02 0.699E-02 0.105E+03 0.218E+03 -.132E+02 -.125E+03 -.255E+03 0.121E+02 0.204E+02 0.375E+02 0.931E+00 0.150E-02 0.104E-02 -.635E-02 -.105E+03 0.218E+03 0.132E+02 0.125E+03 -.255E+03 -.121E+02 -.204E+02 0.375E+02 -.931E+00 -.150E-02 0.104E-02 0.635E-02 -.105E+03 -.218E+03 0.132E+02 0.125E+03 0.255E+03 -.121E+02 -.204E+02 -.375E+02 -.931E+00 -.150E-02 -.104E-02 0.635E-02 0.105E+03 -.218E+03 -.132E+02 -.125E+03 0.255E+03 0.121E+02 0.204E+02 -.375E+02 0.931E+00 0.150E-02 -.104E-02 -.635E-02 -.312E+02 -.326E+02 0.374E+02 0.362E+02 0.207E+02 -.699E+02 -.523E+01 0.120E+02 0.324E+02 0.146E-01 0.368E-02 -.318E-02 0.312E+02 -.326E+02 -.374E+02 -.362E+02 0.207E+02 0.699E+02 0.523E+01 0.120E+02 -.324E+02 -.146E-01 0.368E-02 0.318E-02 0.312E+02 0.326E+02 -.374E+02 -.362E+02 -.207E+02 0.699E+02 0.523E+01 -.120E+02 -.324E+02 -.146E-01 -.368E-02 0.318E-02 -.312E+02 0.326E+02 0.374E+02 0.362E+02 -.207E+02 -.699E+02 -.523E+01 -.120E+02 0.324E+02 0.146E-01 -.368E-02 -.318E-02 0.402E+02 -.226E+02 -.775E+01 -.537E+02 0.536E+02 -.263E+01 0.135E+02 -.308E+02 0.103E+02 0.268E-02 0.289E-02 -.390E-03 -.402E+02 -.226E+02 0.775E+01 0.537E+02 0.536E+02 0.263E+01 -.135E+02 -.308E+02 -.103E+02 -.268E-02 0.289E-02 0.392E-03 -.402E+02 0.226E+02 0.775E+01 0.537E+02 -.536E+02 0.263E+01 -.135E+02 0.308E+02 -.103E+02 -.268E-02 -.289E-02 0.390E-03 0.402E+02 0.226E+02 -.775E+01 -.537E+02 -.536E+02 -.263E+01 0.135E+02 0.308E+02 0.103E+02 0.268E-02 -.289E-02 -.392E-03 0.419E+01 0.460E+02 -.300E+02 0.255E+02 -.644E+02 0.293E+02 -.297E+02 0.184E+02 0.550E+00 -.567E-02 0.539E-02 0.348E-02 -.419E+01 0.460E+02 0.300E+02 -.255E+02 -.644E+02 -.293E+02 0.297E+02 0.184E+02 -.550E+00 0.567E-02 0.539E-02 -.348E-02 -.419E+01 -.460E+02 0.300E+02 -.255E+02 0.644E+02 -.293E+02 0.297E+02 -.184E+02 -.550E+00 0.567E-02 -.539E-02 -.348E-02 0.419E+01 -.460E+02 -.300E+02 0.255E+02 0.644E+02 0.293E+02 -.297E+02 -.184E+02 0.550E+00 -.567E-02 -.539E-02 0.348E-02 0.631E+01 -.506E+01 0.476E+02 -.286E+01 -.278E+01 -.827E+02 -.338E+01 0.803E+01 0.353E+02 -.335E-01 0.156E-01 -.104E-01 -.631E+01 -.506E+01 -.476E+02 0.286E+01 -.278E+01 0.827E+02 0.338E+01 0.803E+01 -.353E+02 0.335E-01 0.156E-01 0.104E-01 -.631E+01 0.506E+01 -.476E+02 0.286E+01 0.278E+01 0.827E+02 0.338E+01 -.803E+01 -.353E+02 0.335E-01 -.156E-01 0.104E-01 0.631E+01 0.506E+01 0.476E+02 -.286E+01 0.278E+01 -.827E+02 -.338E+01 -.803E+01 0.353E+02 -.335E-01 -.156E-01 -.104E-01 0.719E+01 -.197E+02 -.600E+01 0.823E+01 0.498E+02 0.643E+01 -.155E+02 -.297E+02 -.633E+00 0.875E-03 -.162E-01 0.707E-02 -.719E+01 -.197E+02 0.600E+01 -.823E+01 0.498E+02 -.643E+01 0.155E+02 -.297E+02 0.633E+00 -.875E-03 -.162E-01 -.707E-02 -.719E+01 0.197E+02 0.600E+01 -.823E+01 -.498E+02 -.643E+01 0.155E+02 0.297E+02 0.633E+00 -.875E-03 0.162E-01 -.707E-02 0.719E+01 0.197E+02 -.600E+01 0.823E+01 -.498E+02 0.643E+01 -.155E+02 0.297E+02 -.633E+00 0.875E-03 0.162E-01 0.707E-02 0.146E+02 -.772E+01 -.867E+01 -.107E+02 0.914E+01 0.418E+02 -.390E+01 -.165E+01 -.332E+02 -.181E-01 0.314E-02 -.121E-03 -.146E+02 -.772E+01 0.867E+01 0.107E+02 0.914E+01 -.418E+02 0.390E+01 -.165E+01 0.332E+02 0.181E-01 0.314E-02 0.123E-03 -.146E+02 0.772E+01 0.867E+01 0.107E+02 -.914E+01 -.418E+02 0.390E+01 0.165E+01 0.332E+02 0.181E-01 -.314E-02 0.121E-03 0.146E+02 0.772E+01 -.867E+01 -.107E+02 -.914E+01 0.418E+02 -.390E+01 0.165E+01 -.332E+02 -.181E-01 -.314E-02 -.123E-03 -.321E+02 0.224E+01 -.479E+02 0.367E+02 -.421E+01 0.546E+02 -.451E+01 0.206E+01 -.634E+01 0.622E-04 0.699E-03 -.211E-02 0.321E+02 0.224E+01 0.479E+02 -.367E+02 -.421E+01 -.546E+02 0.451E+01 0.206E+01 0.634E+01 -.622E-04 0.699E-03 0.211E-02 0.321E+02 -.224E+01 0.479E+02 -.367E+02 0.421E+01 -.546E+02 0.451E+01 -.206E+01 0.634E+01 -.622E-04 -.699E-03 0.211E-02 -.321E+02 -.224E+01 -.479E+02 0.367E+02 0.421E+01 0.546E+02 -.451E+01 -.206E+01 -.634E+01 0.622E-04 -.699E-03 -.211E-02 0.228E+02 -.505E+02 -.749E+01 -.274E+02 0.565E+02 0.910E+01 0.469E+01 -.605E+01 -.148E+01 0.281E-02 -.175E-02 -.150E-02 -.228E+02 -.505E+02 0.749E+01 0.274E+02 0.565E+02 -.910E+01 -.469E+01 -.605E+01 0.148E+01 -.281E-02 -.175E-02 0.150E-02 -.228E+02 0.505E+02 0.749E+01 0.274E+02 -.565E+02 -.910E+01 -.469E+01 0.605E+01 0.148E+01 -.281E-02 0.175E-02 0.150E-02 0.228E+02 0.505E+02 -.749E+01 -.274E+02 -.565E+02 0.910E+01 0.469E+01 0.605E+01 -.148E+01 0.281E-02 0.175E-02 -.150E-02 0.269E+02 0.478E+02 0.661E+01 -.309E+02 -.548E+02 -.696E+01 0.396E+01 0.681E+01 0.430E+00 0.940E-03 0.207E-02 -.102E-02 -.269E+02 0.478E+02 -.661E+01 0.309E+02 -.548E+02 0.696E+01 -.396E+01 0.681E+01 -.430E+00 -.940E-03 0.207E-02 0.102E-02 -.269E+02 -.478E+02 -.661E+01 0.309E+02 0.548E+02 0.696E+01 -.396E+01 -.681E+01 -.430E+00 -.940E-03 -.207E-02 0.102E-02 0.269E+02 -.478E+02 0.661E+01 -.309E+02 0.548E+02 -.696E+01 0.396E+01 -.681E+01 0.430E+00 0.940E-03 -.207E-02 -.102E-02 -.397E+02 0.140E+02 -.354E+02 0.465E+02 -.151E+02 0.398E+02 -.673E+01 0.920E+00 -.433E+01 -.863E-04 0.228E-03 -.760E-03 0.397E+02 0.140E+02 0.354E+02 -.465E+02 -.151E+02 -.398E+02 0.673E+01 0.920E+00 0.433E+01 0.863E-04 0.228E-03 0.760E-03 0.397E+02 -.140E+02 0.354E+02 -.465E+02 0.151E+02 -.398E+02 0.673E+01 -.920E+00 0.433E+01 0.863E-04 -.228E-03 0.760E-03 -.397E+02 -.140E+02 -.354E+02 0.465E+02 0.151E+02 0.398E+02 -.673E+01 -.920E+00 -.433E+01 -.863E-04 -.228E-03 -.760E-03 0.209E+02 -.311E+02 -.440E+02 -.230E+02 0.365E+02 0.502E+02 0.187E+01 -.531E+01 -.600E+01 0.378E-04 -.900E-03 -.218E-02 -.209E+02 -.311E+02 0.440E+02 0.230E+02 0.365E+02 -.502E+02 -.187E+01 -.531E+01 0.600E+01 -.378E-04 -.900E-03 0.218E-02 -.209E+02 0.311E+02 0.440E+02 0.230E+02 -.365E+02 -.502E+02 -.187E+01 0.531E+01 0.600E+01 -.378E-04 0.900E-03 0.218E-02 0.209E+02 0.311E+02 -.440E+02 -.230E+02 -.365E+02 0.502E+02 0.187E+01 0.531E+01 -.600E+01 0.378E-04 0.900E-03 -.218E-02 0.553E+02 0.162E+02 0.280E+02 -.616E+02 -.175E+02 -.331E+02 0.616E+01 0.141E+01 0.512E+01 0.200E-02 0.700E-03 0.215E-02 -.553E+02 0.162E+02 -.280E+02 0.616E+02 -.175E+02 0.331E+02 -.616E+01 0.141E+01 -.512E+01 -.200E-02 0.699E-03 -.215E-02 -.553E+02 -.162E+02 -.280E+02 0.616E+02 0.175E+02 0.331E+02 -.616E+01 -.141E+01 -.512E+01 -.200E-02 -.700E-03 -.215E-02 0.553E+02 -.162E+02 0.280E+02 -.616E+02 0.175E+02 -.331E+02 0.616E+01 -.141E+01 0.512E+01 0.200E-02 -.699E-03 0.215E-02 0.359E+02 0.270E+02 -.383E+02 -.409E+02 -.299E+02 0.437E+02 0.498E+01 0.305E+01 -.529E+01 0.359E-03 0.153E-02 -.302E-02 -.359E+02 0.270E+02 0.383E+02 0.409E+02 -.299E+02 -.437E+02 -.498E+01 0.305E+01 0.529E+01 -.359E-03 0.153E-02 0.302E-02 -.359E+02 -.270E+02 0.383E+02 0.409E+02 0.299E+02 -.437E+02 -.498E+01 -.305E+01 0.529E+01 -.359E-03 -.153E-02 0.302E-02 0.359E+02 -.270E+02 -.383E+02 -.409E+02 0.299E+02 0.437E+02 0.498E+01 -.305E+01 -.529E+01 0.359E-03 -.153E-02 -.302E-02 -.212E+02 -.445E+02 -.185E+02 0.244E+02 0.501E+02 0.217E+02 -.331E+01 -.576E+01 -.324E+01 -.242E-02 -.122E-03 -.137E-02 0.212E+02 -.445E+02 0.185E+02 -.244E+02 0.501E+02 -.217E+02 0.331E+01 -.576E+01 0.324E+01 0.242E-02 -.122E-03 0.137E-02 0.212E+02 0.445E+02 0.185E+02 -.244E+02 -.501E+02 -.217E+02 0.331E+01 0.576E+01 0.324E+01 0.242E-02 0.122E-03 0.137E-02 -.212E+02 0.445E+02 -.185E+02 0.244E+02 -.501E+02 0.217E+02 -.331E+01 0.576E+01 -.324E+01 -.242E-02 0.122E-03 -.137E-02 -.150E+02 0.498E+02 -.236E+02 0.181E+02 -.568E+02 0.275E+02 -.304E+01 0.658E+01 -.372E+01 -.891E-03 0.523E-03 -.958E-03 0.150E+02 0.498E+02 0.236E+02 -.181E+02 -.568E+02 -.275E+02 0.304E+01 0.658E+01 0.372E+01 0.891E-03 0.523E-03 0.958E-03 0.150E+02 -.498E+02 0.236E+02 -.181E+02 0.568E+02 -.275E+02 0.304E+01 -.658E+01 0.372E+01 0.891E-03 -.523E-03 0.958E-03 -.150E+02 -.498E+02 -.236E+02 0.181E+02 0.568E+02 0.275E+02 -.304E+01 -.658E+01 -.372E+01 -.891E-03 -.523E-03 -.958E-03 0.623E+02 0.108E+02 0.207E+02 -.699E+02 -.123E+02 -.237E+02 0.751E+01 0.131E+01 0.294E+01 -.966E-03 -.105E-02 -.139E-02 -.623E+02 0.108E+02 -.207E+02 0.699E+02 -.123E+02 0.237E+02 -.751E+01 0.131E+01 -.294E+01 0.966E-03 -.105E-02 0.139E-02 -.623E+02 -.108E+02 -.207E+02 0.699E+02 0.123E+02 0.237E+02 -.751E+01 -.131E+01 -.294E+01 0.966E-03 0.105E-02 0.139E-02 0.623E+02 -.108E+02 0.207E+02 -.699E+02 0.123E+02 -.237E+02 0.751E+01 -.131E+01 0.294E+01 -.966E-03 0.105E-02 -.139E-02 0.109E+02 0.421E+02 0.360E+02 -.121E+02 -.488E+02 -.400E+02 0.124E+01 0.674E+01 0.392E+01 -.118E-02 0.721E-03 0.268E-03 -.109E+02 0.421E+02 -.360E+02 0.121E+02 -.488E+02 0.400E+02 -.124E+01 0.674E+01 -.392E+01 0.118E-02 0.721E-03 -.268E-03 -.109E+02 -.421E+02 -.360E+02 0.121E+02 0.488E+02 0.400E+02 -.124E+01 -.674E+01 -.392E+01 0.118E-02 -.721E-03 -.268E-03 0.109E+02 -.421E+02 0.360E+02 -.121E+02 0.488E+02 -.400E+02 0.124E+01 -.674E+01 0.392E+01 -.118E-02 -.721E-03 0.268E-03 0.923E+01 -.415E+02 0.391E+02 -.101E+02 0.481E+02 -.440E+02 0.842E+00 -.652E+01 0.469E+01 -.128E-02 -.629E-03 0.221E-03 -.923E+01 -.415E+02 -.391E+02 0.101E+02 0.481E+02 0.440E+02 -.842E+00 -.652E+01 -.469E+01 0.128E-02 -.629E-03 -.220E-03 -.923E+01 0.415E+02 -.391E+02 0.101E+02 -.481E+02 0.440E+02 -.842E+00 0.652E+01 -.469E+01 0.128E-02 0.629E-03 -.221E-03 0.923E+01 0.415E+02 0.391E+02 -.101E+02 -.481E+02 -.440E+02 0.842E+00 0.652E+01 0.469E+01 -.128E-02 0.629E-03 0.220E-03 ----------------------------------------------------------------------------------------------- -.314E-10 0.109E-10 0.964E-10 -.675E-13 0.497E-13 -.156E-12 0.180E-13 0.711E-14 0.266E-14 -.508E-13 -.134E-10 0.669E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 -1.87086 0.00000 12.05291 0.000000 -0.000000 -0.000000 4.09945 3.18175 6.02586 0.000000 0.034810 -0.000000 7.26348 0.42840 18.07817 0.000000 -0.034810 -0.000000 8.30146 3.22961 2.96345 -0.325175 -0.247179 0.443652 9.96721 3.22961 9.08707 0.325175 -0.247179 -0.443652 3.06147 0.38054 21.14057 0.325175 0.247179 -0.443652 1.39572 0.38054 15.01696 -0.325175 0.247179 0.443652 2.26477 0.67495 3.29044 -0.260201 0.417304 -0.024759 5.93414 0.67495 8.76128 0.260201 0.417304 0.024759 9.09816 2.93520 20.81359 0.260201 -0.417304 0.024759 5.42879 2.93520 15.34275 -0.260201 -0.417304 -0.024759 9.32539 3.17840 4.02557 0.389756 -0.029629 0.287149 8.94328 3.17840 8.02495 -0.389756 -0.029629 -0.287149 2.03755 0.43175 20.07846 -0.389756 0.029629 -0.287149 2.41965 0.43175 16.07907 0.389756 0.029629 0.287149 8.92335 3.53546 1.64781 0.307151 0.183430 -0.582995 9.34531 3.53546 10.40271 -0.307151 0.183430 0.582995 2.43958 0.07469 22.45622 -0.307151 -0.183430 0.582995 2.01762 0.07469 13.70131 0.307151 -0.183430 -0.582995 7.60353 1.91657 2.86229 -0.113289 -0.340282 -0.152973 10.66514 1.91657 9.18823 0.113289 -0.340282 0.152973 3.75940 1.69358 21.24173 0.113289 0.340282 0.152973 0.69779 1.69358 14.91580 -0.113289 0.340282 -0.152973 10.80627 1.56127 1.11146 -0.159858 0.150856 -0.194304 7.46240 1.56127 10.93906 0.159858 0.150856 0.194304 0.55666 2.04888 22.99256 0.159858 -0.150856 0.194304 3.90053 2.04888 13.16496 -0.159858 -0.150856 -0.194304 5.14110 2.37753 1.64510 -0.052350 0.128450 -0.074243 3.05781 2.37753 10.40661 0.052350 0.128450 0.074243 6.22183 1.23262 22.45892 0.052350 -0.128450 0.074243 8.30512 1.23262 13.69741 -0.052350 -0.128450 -0.074243 8.11841 0.35272 0.52318 -0.076953 -0.044885 -0.178520 0.08049 0.35272 11.52853 0.076953 -0.044885 0.178520 -1.79036 -0.35272 23.58144 0.076953 0.044885 0.178520 6.24756 -0.35272 12.57609 -0.076953 0.044885 -0.178520 7.83775 1.07183 6.72438 0.044118 0.200567 0.213596 10.43091 1.07183 5.32614 -0.044118 0.200567 -0.213596 3.52518 2.53832 17.37965 -0.044118 -0.200567 -0.213596 0.93202 2.53832 18.77788 0.044118 -0.200567 0.213596 2.82609 1.77218 6.79627 -0.128790 0.428802 -0.184777 5.37282 1.77218 5.25544 0.128790 0.428802 0.184777 8.53684 1.83798 17.30775 0.128790 -0.428802 0.184777 5.99011 1.83798 18.84858 -0.128790 -0.428802 -0.184777 12.99665 3.18786 4.35857 -0.088019 -0.232250 -0.100026 5.27201 3.18786 7.69195 0.088019 -0.232250 0.100026 -1.63372 0.42229 19.74546 0.088019 0.232250 0.100026 6.09092 0.42229 16.41207 -0.088019 0.232250 -0.100026 1.27332 1.32372 1.89956 0.073094 0.059841 0.250379 6.92558 1.32372 10.15215 -0.073094 0.059841 -0.250379 0.01985 2.28643 22.20566 -0.073094 -0.059841 -0.250379 4.43735 2.28643 13.95187 0.073094 -0.059841 0.250379 10.21481 2.32434 1.32681 0.056922 -0.075381 0.091564 8.05386 2.32434 10.72371 -0.056922 -0.075381 -0.091564 1.14812 1.28581 22.77721 -0.056922 0.075381 -0.091564 3.30907 1.28581 13.38032 0.056922 0.075381 0.091564 4.66572 1.51483 1.60292 -0.024819 -0.110463 0.048795 3.53319 1.51483 10.44880 0.024819 -0.110463 -0.048795 6.69721 2.09532 22.50111 0.024819 0.110463 -0.048795 7.82974 2.09532 13.65523 -0.024819 0.110463 0.048795 5.96125 2.24546 2.16744 0.111422 -0.183236 0.118541 2.23765 2.24546 9.88427 -0.111422 -0.183236 -0.118541 5.40168 1.36469 21.93658 -0.111422 0.183236 -0.118541 9.12528 1.36469 14.21975 0.111422 0.183236 0.118541 7.87390 0.99001 1.22265 -0.172262 0.108727 0.196246 0.32501 0.99001 10.82907 0.172262 0.108727 -0.196246 3.48903 2.62014 22.88138 0.172262 -0.108727 -0.196246 11.03792 2.62014 13.27496 -0.172262 -0.108727 0.196246 7.36295 0.20408 -0.08588 -0.040170 0.075119 0.051420 0.83596 0.20408 12.13759 0.040170 0.075119 -0.051420 7.74169 3.40607 0.08409 0.040170 -0.075119 -0.051420 10.52697 3.40607 11.96643 -0.040170 -0.075119 0.051420 7.21885 0.69916 7.40181 -0.010204 0.102013 0.052200 0.98006 0.69916 4.64990 0.010204 0.102013 -0.052200 4.14408 2.91099 16.70221 0.010204 -0.102013 -0.052200 10.38287 2.91099 19.45412 -0.010204 -0.102013 0.052200 8.28050 1.84644 7.18309 -0.141944 -0.129944 -0.042801 9.98816 1.84644 4.86743 0.141944 -0.129944 0.042801 3.08243 1.76371 16.92093 0.141944 0.129944 0.042801 1.37477 1.76371 19.23660 -0.141944 0.129944 -0.042801 3.17378 0.97066 7.23710 0.048125 -0.417784 0.248387 5.02512 0.97066 4.81462 -0.048125 -0.417784 -0.248387 8.18915 2.63950 16.86693 -0.048125 0.417784 -0.248387 6.33781 2.63950 19.28941 0.048125 0.417784 0.248387 1.92778 1.59418 6.44722 -0.053037 -0.147547 -0.043596 6.27113 1.59418 5.60449 0.053037 -0.147547 0.043596 -0.63461 2.01597 17.65800 0.053037 0.147547 0.043596 5.09180 2.01597 18.49953 -0.053037 0.147547 -0.043596 2.77186 2.35641 3.84977 0.009912 0.100912 -0.027650 5.42705 2.35641 8.20194 -0.009912 0.100912 0.027650 -1.47869 1.25374 20.25544 -0.009912 -0.100912 0.027650 5.93588 1.25374 15.90208 0.009912 -0.100912 -0.027650 7.85908 0.35750 3.77067 0.002733 0.118454 -0.142578 0.33983 0.35750 8.28104 -0.002733 0.118454 0.142578 3.50385 3.25265 20.33335 -0.002733 -0.118454 0.142578 11.02311 3.25265 15.82298 0.002733 -0.118454 -0.142578 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.2617383942 eV energy without entropy= -511.2617383942 energy(sigma->0) = -511.26173839 d Force = 0.4029827E-03[-0.244E-02, 0.324E-02] d Energy = 0.4004886E-02-0.360E-02 d Force =-0.4418893E+01[-0.444E+01,-0.439E+01] d Ewald =-0.1294407E+02 0.853E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4937695E-01 (-0.2923561E+00) number of electron 319.9999961 magnetization augmentation part 24.4867848 magnetization free energy = -0.505650304991E+03 energy without entropy= -0.505650304991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1732455E-01 (-0.9817747E-02) number of electron 319.9999961 magnetization augmentation part 24.5555499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 1.0602 free energy = -0.505632980439E+03 energy without entropy= -0.505632980439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1885814E-02 (-0.8030689E-03) number of electron 319.9999961 magnetization augmentation part 24.5664417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2008 1.2008 1.2008 free energy = -0.505631094625E+03 energy without entropy= -0.505631094625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.2014788E-03 (-0.9491173E-04) number of electron 319.9999961 magnetization augmentation part 24.5664417 magnetization free energy = -0.505630893146E+03 energy without entropy= -0.505630893146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0567 2 -39.0567 3 -39.3270 4 -39.3270 5 -95.6826 6 -95.6826 7 -95.6826 8 -95.6826 9 -75.3466 10 -75.3466 11 -75.3466 12 -75.3466 13 -75.2963 14 -75.2963 15 -75.2963 16 -75.2963 17 -75.3731 18 -75.3731 19 -75.3731 20 -75.3731 21 -75.2951 22 -75.2951 23 -75.2951 24 -75.2951 25 -75.4814 26 -75.4814 27 -75.4814 28 -75.4814 29 -75.2965 30 -75.2965 31 -75.2965 32 -75.2965 33 -75.6008 34 -75.6008 35 -75.6008 36 -75.6008 37 -75.8508 38 -75.8507 39 -75.8508 40 -75.8507 41 -75.5927 42 -75.5927 43 -75.5927 44 -75.5927 45 -75.6065 46 -75.6065 47 -75.6065 48 -75.6065 49 -39.0809 50 -39.0809 51 -39.0809 52 -39.0809 53 -39.0057 54 -39.0057 55 -39.0057 56 -39.0057 57 -38.8133 58 -38.8134 59 -38.8133 60 -38.8134 61 -38.9396 62 -38.9396 63 -38.9396 64 -38.9396 65 -39.2451 66 -39.2451 67 -39.2451 68 -39.2451 69 -39.2271 70 -39.2270 71 -39.2271 72 -39.2270 73 -39.2910 74 -39.2909 75 -39.2910 76 -39.2909 77 -38.9968 78 -38.9968 79 -38.9968 80 -38.9968 81 -39.0762 82 -39.0763 83 -39.0762 84 -39.0763 85 -39.2364 86 -39.2364 87 -39.2364 88 -39.2364 89 -39.1144 90 -39.1144 91 -39.1144 92 -39.1144 93 -39.1266 94 -39.1266 95 -39.1266 96 -39.1266 E-fermi : -1.3449 XC(G=0): -8.2433 alpha+bet : -6.6645 Fermi energy: -1.3448677647 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1659 2.00000 2 -24.1649 2.00000 3 -24.1639 2.00000 4 -24.1629 2.00000 5 -20.7262 2.00000 6 -20.7204 2.00000 7 -20.5374 2.00000 8 -20.4977 2.00000 9 -20.4633 2.00000 10 -20.4302 2.00000 11 -20.3048 2.00000 12 -20.2940 2.00000 13 -20.2921 2.00000 14 -20.2732 2.00000 15 -20.2559 2.00000 16 -20.2457 2.00000 17 -20.2452 2.00000 18 -20.2255 2.00000 19 -20.2243 2.00000 20 -20.1996 2.00000 21 -20.1637 2.00000 22 -20.1557 2.00000 23 -20.1486 2.00000 24 -20.1469 2.00000 25 -20.0792 2.00000 26 -20.0657 2.00000 27 -19.9941 2.00000 28 -19.9883 2.00000 29 -19.8645 2.00000 30 -19.8613 2.00000 31 -19.8568 2.00000 32 -19.8552 2.00000 33 -19.8370 2.00000 34 -19.8212 2.00000 35 -19.7961 2.00000 36 -19.7915 2.00000 37 -19.7885 2.00000 38 -19.7777 2.00000 39 -19.7732 2.00000 40 -19.7687 2.00000 41 -9.9107 2.00000 42 -9.8727 2.00000 43 -9.8558 2.00000 44 -9.8153 2.00000 45 -8.8607 2.00000 46 -8.8278 2.00000 47 -8.7873 2.00000 48 -8.7272 2.00000 49 -8.7096 2.00000 50 -8.6835 2.00000 51 -8.6413 2.00000 52 -8.6170 2.00000 53 -8.5805 2.00000 54 -8.5304 2.00000 55 -8.5278 2.00000 56 -8.5038 2.00000 57 -8.4980 2.00000 58 -8.4699 2.00000 59 -8.3925 2.00000 60 -8.3598 2.00000 61 -8.2080 2.00000 62 -8.1786 2.00000 63 -8.1601 2.00000 64 -8.1476 2.00000 65 -8.1019 2.00000 66 -8.0973 2.00000 67 -8.0386 2.00000 68 -8.0295 2.00000 69 -7.2328 2.00000 70 -7.2098 2.00000 71 -7.2010 2.00000 72 -7.1846 2.00000 73 -7.0622 2.00000 74 -7.0063 2.00000 75 -6.8947 2.00000 76 -6.8196 2.00000 77 -6.7028 2.00000 78 -6.7009 2.00000 79 -6.5829 2.00000 80 -6.5679 2.00000 81 -6.1553 2.00000 82 -6.1472 2.00000 83 -6.1311 2.00000 84 -6.1028 2.00000 85 -5.5628 2.00000 86 -5.5361 2.00000 87 -5.3959 2.00000 88 -5.3671 2.00000 89 -5.2452 2.00000 90 -5.2345 2.00000 91 -5.0319 2.00000 92 -4.9693 2.00000 93 -4.9530 2.00000 94 -4.9164 2.00000 95 -4.8694 2.00000 96 -4.8086 2.00000 97 -4.7566 2.00000 98 -4.7565 2.00000 99 -4.6945 2.00000 100 -4.5908 2.00000 101 -4.5740 2.00000 102 -4.5397 2.00000 103 -4.4585 2.00000 104 -4.4270 2.00000 105 -3.8997 2.00000 106 -3.8906 2.00000 107 -3.8549 2.00000 108 -3.8486 2.00000 109 -3.8370 2.00000 110 -3.8194 2.00000 111 -3.7952 2.00000 112 -3.7673 2.00000 113 -3.6911 2.00000 114 -3.6755 2.00000 115 -3.6187 2.00000 116 -3.5593 2.00000 117 -3.4835 2.00000 118 -3.4690 2.00000 119 -3.4688 2.00000 120 -3.4596 2.00000 121 -3.4360 2.00000 122 -3.4297 2.00000 123 -3.4223 2.00000 124 -3.4198 2.00000 125 -3.2989 2.00000 126 -3.2866 2.00000 127 -3.1928 2.00000 128 -3.1899 2.00000 129 -3.0170 2.00000 130 -3.0144 2.00000 131 -2.5939 2.00000 132 -2.5783 2.00000 133 -2.5655 2.00000 134 -2.5620 2.00000 135 -2.5532 2.00000 136 -2.5512 2.00000 137 -2.4145 2.00000 138 -2.3849 2.00000 139 -2.3343 2.00000 140 -2.3337 2.00000 141 -2.3322 2.00000 142 -2.2658 2.00000 143 -2.2443 2.00000 144 -2.2111 2.00000 145 -2.0628 2.00000 146 -2.0408 2.00000 147 -1.9385 2.00000 148 -1.9128 2.00000 149 -1.7566 2.00000 150 -1.7525 2.00000 151 -1.7464 2.00000 152 -1.7462 2.00000 153 -1.7156 2.00000 154 -1.7053 2.00000 155 -1.7041 2.00000 156 -1.6994 2.00000 157 -1.6778 2.00000 158 -1.6423 2.00000 159 -1.6133 2.00000 160 -1.5824 2.00000 161 3.7166 0.00000 162 4.1487 0.00000 163 4.1854 0.00000 164 5.0727 0.00000 165 5.4647 0.00000 166 6.2218 0.00000 167 6.6523 0.00000 168 6.7915 0.00000 169 6.8596 0.00000 170 7.0036 0.00000 171 7.0225 0.00000 172 7.1479 0.00000 173 7.1550 0.00000 174 7.2105 0.00000 175 7.3334 0.00000 176 7.3361 0.00000 177 7.4243 0.00000 178 7.4966 0.00000 179 7.5729 0.00000 180 7.6894 0.00000 181 7.7628 0.00000 182 7.8243 0.00000 183 7.9300 0.00000 184 7.9661 0.00000 185 7.9925 0.00000 186 8.0420 0.00000 187 8.0543 0.00000 188 8.2182 0.00000 189 8.3532 0.00000 190 8.3668 0.00000 191 8.4584 0.00000 192 8.4952 0.00000 193 8.5318 0.00000 194 8.5619 0.00000 195 8.7288 0.00000 196 8.7992 0.00000 197 8.8726 0.00000 198 8.9397 0.00000 199 8.9788 0.00000 200 9.0359 0.00000 201 9.0716 0.00000 202 9.1523 0.00000 203 9.1911 0.00000 204 9.2494 0.00000 205 9.2956 0.00000 206 9.4013 0.00000 207 9.4215 0.00000 208 9.5022 0.00000 209 9.5834 0.00000 210 9.5960 0.00000 211 9.6369 0.00000 212 9.6422 0.00000 213 9.9031 0.00000 214 10.0020 0.00000 215 10.0605 0.00000 216 10.0937 0.00000 217 10.1049 0.00000 218 10.2324 0.00000 219 10.2433 0.00000 220 10.2876 0.00000 221 10.3468 0.00000 222 10.3712 0.00000 223 10.4599 0.00000 224 10.5036 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1611 2.00000 2 -24.1605 2.00000 3 -24.1597 2.00000 4 -24.1586 2.00000 5 -20.6843 2.00000 6 -20.6829 2.00000 7 -20.5359 2.00000 8 -20.5159 2.00000 9 -20.4695 2.00000 10 -20.4553 2.00000 11 -20.3784 2.00000 12 -20.3550 2.00000 13 -20.3468 2.00000 14 -20.3093 2.00000 15 -20.2984 2.00000 16 -20.2617 2.00000 17 -20.2559 2.00000 18 -20.2412 2.00000 19 -20.2321 2.00000 20 -20.2126 2.00000 21 -20.1999 2.00000 22 -20.1834 2.00000 23 -20.1527 2.00000 24 -20.1443 2.00000 25 -20.1163 2.00000 26 -20.0806 2.00000 27 -20.0715 2.00000 28 -20.0277 2.00000 29 -19.8553 2.00000 30 -19.8513 2.00000 31 -19.8350 2.00000 32 -19.8236 2.00000 33 -19.8063 2.00000 34 -19.7916 2.00000 35 -19.7838 2.00000 36 -19.7770 2.00000 37 -19.7189 2.00000 38 -19.7003 2.00000 39 -19.6567 2.00000 40 -19.6454 2.00000 41 -10.1173 2.00000 42 -10.0665 2.00000 43 -10.0371 2.00000 44 -9.9761 2.00000 45 -8.8222 2.00000 46 -8.7929 2.00000 47 -8.6980 2.00000 48 -8.6950 2.00000 49 -8.6816 2.00000 50 -8.6103 2.00000 51 -8.5659 2.00000 52 -8.5468 2.00000 53 -8.5049 2.00000 54 -8.4926 2.00000 55 -8.4549 2.00000 56 -8.4306 2.00000 57 -8.3975 2.00000 58 -8.3757 2.00000 59 -8.3406 2.00000 60 -8.3042 2.00000 61 -8.2824 2.00000 62 -8.2659 2.00000 63 -8.2194 2.00000 64 -8.1371 2.00000 65 -8.0966 2.00000 66 -8.0291 2.00000 67 -7.9927 2.00000 68 -7.9232 2.00000 69 -7.1413 2.00000 70 -7.1383 2.00000 71 -7.0284 2.00000 72 -7.0181 2.00000 73 -6.9409 2.00000 74 -6.9367 2.00000 75 -6.8622 2.00000 76 -6.8413 2.00000 77 -6.7386 2.00000 78 -6.7144 2.00000 79 -6.6267 2.00000 80 -6.6191 2.00000 81 -6.3148 2.00000 82 -6.3144 2.00000 83 -6.1726 2.00000 84 -6.1693 2.00000 85 -5.5204 2.00000 86 -5.5113 2.00000 87 -5.4031 2.00000 88 -5.2769 2.00000 89 -5.1970 2.00000 90 -5.1755 2.00000 91 -5.0727 2.00000 92 -5.0375 2.00000 93 -5.0169 2.00000 94 -4.9459 2.00000 95 -4.8155 2.00000 96 -4.8031 2.00000 97 -4.7877 2.00000 98 -4.7334 2.00000 99 -4.7061 2.00000 100 -4.6779 2.00000 101 -4.6145 2.00000 102 -4.5748 2.00000 103 -4.5545 2.00000 104 -4.5247 2.00000 105 -4.0342 2.00000 106 -4.0024 2.00000 107 -3.9396 2.00000 108 -3.9081 2.00000 109 -3.8804 2.00000 110 -3.8456 2.00000 111 -3.7978 2.00000 112 -3.7861 2.00000 113 -3.7235 2.00000 114 -3.6361 2.00000 115 -3.6136 2.00000 116 -3.6043 2.00000 117 -3.5659 2.00000 118 -3.5386 2.00000 119 -3.5161 2.00000 120 -3.4968 2.00000 121 -3.4606 2.00000 122 -3.4350 2.00000 123 -3.4050 2.00000 124 -3.3881 2.00000 125 -3.2928 2.00000 126 -3.2916 2.00000 127 -3.0344 2.00000 128 -3.0195 2.00000 129 -2.9254 2.00000 130 -2.9240 2.00000 131 -2.6709 2.00000 132 -2.6462 2.00000 133 -2.6359 2.00000 134 -2.5780 2.00000 135 -2.5250 2.00000 136 -2.4840 2.00000 137 -2.4486 2.00000 138 -2.4367 2.00000 139 -2.4050 2.00000 140 -2.3538 2.00000 141 -2.3190 2.00000 142 -2.2940 2.00000 143 -2.2547 2.00000 144 -2.2282 2.00000 145 -2.1121 2.00000 146 -2.0725 2.00000 147 -1.9735 2.00000 148 -1.8652 2.00000 149 -1.7875 2.00000 150 -1.7770 2.00000 151 -1.7498 2.00000 152 -1.7352 2.00000 153 -1.7339 2.00000 154 -1.7161 2.00000 155 -1.7147 2.00000 156 -1.7070 2.00000 157 -1.6464 2.00000 158 -1.6341 2.00000 159 -1.6055 2.00000 160 -1.5863 2.00000 161 4.5083 0.00000 162 4.7745 0.00000 163 4.9506 0.00000 164 5.5704 0.00000 165 5.9171 0.00000 166 6.1190 0.00000 167 6.2795 0.00000 168 6.3251 0.00000 169 6.7141 0.00000 170 6.7514 0.00000 171 6.8197 0.00000 172 6.9292 0.00000 173 7.1294 0.00000 174 7.1712 0.00000 175 7.3024 0.00000 176 7.4176 0.00000 177 7.4389 0.00000 178 7.4964 0.00000 179 7.6053 0.00000 180 7.6186 0.00000 181 7.6287 0.00000 182 7.6506 0.00000 183 7.7786 0.00000 184 7.8183 0.00000 185 7.8889 0.00000 186 7.9584 0.00000 187 8.0085 0.00000 188 8.0205 0.00000 189 8.0977 0.00000 190 8.1726 0.00000 191 8.2089 0.00000 192 8.2813 0.00000 193 8.3141 0.00000 194 8.4433 0.00000 195 8.5670 0.00000 196 8.6480 0.00000 197 8.7048 0.00000 198 8.7342 0.00000 199 8.8461 0.00000 200 8.9001 0.00000 201 9.0887 0.00000 202 9.1429 0.00000 203 9.1656 0.00000 204 9.2169 0.00000 205 9.3361 0.00000 206 9.4227 0.00000 207 9.4639 0.00000 208 9.5115 0.00000 209 9.6285 0.00000 210 9.7216 0.00000 211 9.8042 0.00000 212 9.9510 0.00000 213 9.9610 0.00000 214 10.0351 0.00000 215 10.0586 0.00000 216 10.1160 0.00000 217 10.2255 0.00000 218 10.2627 0.00000 219 10.3720 0.00000 220 10.3993 0.00000 221 10.4545 0.00000 222 10.4983 0.00000 223 10.5507 0.00000 224 10.6227 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1595 2.00000 2 -24.1588 2.00000 3 -24.1582 2.00000 4 -24.1575 2.00000 5 -20.6629 2.00000 6 -20.6611 2.00000 7 -20.5383 2.00000 8 -20.5358 2.00000 9 -20.4741 2.00000 10 -20.4610 2.00000 11 -20.3933 2.00000 12 -20.3582 2.00000 13 -20.3565 2.00000 14 -20.3171 2.00000 15 -20.3168 2.00000 16 -20.2924 2.00000 17 -20.2730 2.00000 18 -20.2563 2.00000 19 -20.2352 2.00000 20 -20.2275 2.00000 21 -20.1952 2.00000 22 -20.1926 2.00000 23 -20.1879 2.00000 24 -20.1622 2.00000 25 -20.0885 2.00000 26 -20.0779 2.00000 27 -20.0443 2.00000 28 -20.0421 2.00000 29 -19.8599 2.00000 30 -19.8464 2.00000 31 -19.8319 2.00000 32 -19.8242 2.00000 33 -19.7890 2.00000 34 -19.7852 2.00000 35 -19.7760 2.00000 36 -19.7758 2.00000 37 -19.6560 2.00000 38 -19.6560 2.00000 39 -19.6511 2.00000 40 -19.6508 2.00000 41 -10.1337 2.00000 42 -10.1267 2.00000 43 -10.0750 2.00000 44 -10.0668 2.00000 45 -8.7919 2.00000 46 -8.7474 2.00000 47 -8.7392 2.00000 48 -8.6613 2.00000 49 -8.6395 2.00000 50 -8.6319 2.00000 51 -8.5736 2.00000 52 -8.5338 2.00000 53 -8.5241 2.00000 54 -8.4906 2.00000 55 -8.4678 2.00000 56 -8.4189 2.00000 57 -8.4157 2.00000 58 -8.3813 2.00000 59 -8.3641 2.00000 60 -8.3548 2.00000 61 -8.2808 2.00000 62 -8.2460 2.00000 63 -8.1904 2.00000 64 -8.1886 2.00000 65 -7.9192 2.00000 66 -7.9109 2.00000 67 -7.8507 2.00000 68 -7.8417 2.00000 69 -7.1990 2.00000 70 -7.1901 2.00000 71 -7.1221 2.00000 72 -7.1004 2.00000 73 -6.8760 2.00000 74 -6.8507 2.00000 75 -6.8348 2.00000 76 -6.7937 2.00000 77 -6.7561 2.00000 78 -6.6819 2.00000 79 -6.6095 2.00000 80 -6.5801 2.00000 81 -6.3556 2.00000 82 -6.3532 2.00000 83 -6.1895 2.00000 84 -6.1868 2.00000 85 -5.4983 2.00000 86 -5.4968 2.00000 87 -5.4021 2.00000 88 -5.3864 2.00000 89 -5.1341 2.00000 90 -5.1274 2.00000 91 -5.1233 2.00000 92 -5.0574 2.00000 93 -5.0069 2.00000 94 -4.9946 2.00000 95 -4.8940 2.00000 96 -4.8086 2.00000 97 -4.7778 2.00000 98 -4.7126 2.00000 99 -4.7097 2.00000 100 -4.6467 2.00000 101 -4.6201 2.00000 102 -4.6112 2.00000 103 -4.5142 2.00000 104 -4.5033 2.00000 105 -4.0952 2.00000 106 -4.0303 2.00000 107 -4.0108 2.00000 108 -3.9010 2.00000 109 -3.9004 2.00000 110 -3.8769 2.00000 111 -3.8081 2.00000 112 -3.7988 2.00000 113 -3.7634 2.00000 114 -3.6746 2.00000 115 -3.6395 2.00000 116 -3.5862 2.00000 117 -3.5773 2.00000 118 -3.5455 2.00000 119 -3.4999 2.00000 120 -3.4875 2.00000 121 -3.4610 2.00000 122 -3.4352 2.00000 123 -3.4087 2.00000 124 -3.3819 2.00000 125 -3.2391 2.00000 126 -3.2178 2.00000 127 -3.0577 2.00000 128 -3.0405 2.00000 129 -2.8995 2.00000 130 -2.8959 2.00000 131 -2.6920 2.00000 132 -2.6754 2.00000 133 -2.6459 2.00000 134 -2.6285 2.00000 135 -2.4775 2.00000 136 -2.4675 2.00000 137 -2.4601 2.00000 138 -2.4236 2.00000 139 -2.3578 2.00000 140 -2.3557 2.00000 141 -2.3249 2.00000 142 -2.3164 2.00000 143 -2.2614 2.00000 144 -2.2368 2.00000 145 -2.1523 2.00000 146 -2.1211 2.00000 147 -1.9066 2.00000 148 -1.8989 2.00000 149 -1.8082 2.00000 150 -1.7795 2.00000 151 -1.7648 2.00000 152 -1.7415 2.00000 153 -1.7380 2.00000 154 -1.7245 2.00000 155 -1.7086 2.00000 156 -1.7048 2.00000 157 -1.6327 2.00000 158 -1.6109 2.00000 159 -1.6105 2.00000 160 -1.5932 2.00000 161 4.8320 0.00000 162 5.1593 0.00000 163 5.1770 0.00000 164 5.9118 0.00000 165 6.0700 0.00000 166 6.2434 0.00000 167 6.3943 0.00000 168 6.3981 0.00000 169 6.6367 0.00000 170 6.7734 0.00000 171 6.7743 0.00000 172 6.7919 0.00000 173 6.8806 0.00000 174 6.9487 0.00000 175 7.1327 0.00000 176 7.1515 0.00000 177 7.2302 0.00000 178 7.3821 0.00000 179 7.4704 0.00000 180 7.5160 0.00000 181 7.5624 0.00000 182 7.5754 0.00000 183 7.6123 0.00000 184 7.7067 0.00000 185 7.7699 0.00000 186 7.7785 0.00000 187 7.8522 0.00000 188 7.8661 0.00000 189 7.9647 0.00000 190 8.0820 0.00000 191 8.2708 0.00000 192 8.2871 0.00000 193 8.3709 0.00000 194 8.3787 0.00000 195 8.4807 0.00000 196 8.5533 0.00000 197 8.6615 0.00000 198 8.7640 0.00000 199 8.8001 0.00000 200 9.0972 0.00000 201 9.2013 0.00000 202 9.2841 0.00000 203 9.3481 0.00000 204 9.3690 0.00000 205 9.4360 0.00000 206 9.5346 0.00000 207 9.6520 0.00000 208 9.7098 0.00000 209 9.7599 0.00000 210 9.8163 0.00000 211 9.8601 0.00000 212 9.9690 0.00000 213 10.0381 0.00000 214 10.0673 0.00000 215 10.1150 0.00000 216 10.1318 0.00000 217 10.2808 0.00000 218 10.3084 0.00000 219 10.3940 0.00000 220 10.4416 0.00000 221 10.4825 0.00000 222 10.4861 0.00000 223 10.5795 0.00000 224 10.6165 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1627 2.00000 2 -24.1621 2.00000 3 -24.1610 2.00000 4 -24.1602 2.00000 5 -20.7007 2.00000 6 -20.6992 2.00000 7 -20.5232 2.00000 8 -20.4949 2.00000 9 -20.4878 2.00000 10 -20.4578 2.00000 11 -20.3457 2.00000 12 -20.3333 2.00000 13 -20.3113 2.00000 14 -20.3106 2.00000 15 -20.2730 2.00000 16 -20.2644 2.00000 17 -20.2433 2.00000 18 -20.2342 2.00000 19 -20.2280 2.00000 20 -20.2021 2.00000 21 -20.1922 2.00000 22 -20.1683 2.00000 23 -20.1535 2.00000 24 -20.1441 2.00000 25 -20.1052 2.00000 26 -20.0838 2.00000 27 -20.0437 2.00000 28 -20.0159 2.00000 29 -19.8708 2.00000 30 -19.8586 2.00000 31 -19.8412 2.00000 32 -19.8385 2.00000 33 -19.8209 2.00000 34 -19.8018 2.00000 35 -19.7811 2.00000 36 -19.7718 2.00000 37 -19.7530 2.00000 38 -19.7377 2.00000 39 -19.6963 2.00000 40 -19.6786 2.00000 41 -10.0383 2.00000 42 -9.9886 2.00000 43 -9.9663 2.00000 44 -9.9097 2.00000 45 -8.8356 2.00000 46 -8.8049 2.00000 47 -8.7366 2.00000 48 -8.7012 2.00000 49 -8.6759 2.00000 50 -8.6143 2.00000 51 -8.6031 2.00000 52 -8.5635 2.00000 53 -8.5503 2.00000 54 -8.5172 2.00000 55 -8.4661 2.00000 56 -8.4536 2.00000 57 -8.4054 2.00000 58 -8.3821 2.00000 59 -8.3724 2.00000 60 -8.3446 2.00000 61 -8.2449 2.00000 62 -8.2361 2.00000 63 -8.1722 2.00000 64 -8.1389 2.00000 65 -8.0872 2.00000 66 -8.0383 2.00000 67 -8.0221 2.00000 68 -8.0134 2.00000 69 -7.2247 2.00000 70 -7.1768 2.00000 71 -7.0699 2.00000 72 -7.0332 2.00000 73 -7.0219 2.00000 74 -6.9832 2.00000 75 -6.8632 2.00000 76 -6.7928 2.00000 77 -6.7723 2.00000 78 -6.7498 2.00000 79 -6.6728 2.00000 80 -6.6343 2.00000 81 -6.2329 2.00000 82 -6.2264 2.00000 83 -6.1495 2.00000 84 -6.1382 2.00000 85 -5.5155 2.00000 86 -5.4862 2.00000 87 -5.3343 2.00000 88 -5.3235 2.00000 89 -5.2794 2.00000 90 -5.2177 2.00000 91 -5.0431 2.00000 92 -5.0129 2.00000 93 -4.9922 2.00000 94 -4.9635 2.00000 95 -4.8695 2.00000 96 -4.8396 2.00000 97 -4.8119 2.00000 98 -4.7297 2.00000 99 -4.6958 2.00000 100 -4.6586 2.00000 101 -4.6099 2.00000 102 -4.5994 2.00000 103 -4.5021 2.00000 104 -4.4847 2.00000 105 -3.9642 2.00000 106 -3.9093 2.00000 107 -3.8968 2.00000 108 -3.8554 2.00000 109 -3.8492 2.00000 110 -3.8255 2.00000 111 -3.7868 2.00000 112 -3.7763 2.00000 113 -3.7099 2.00000 114 -3.6764 2.00000 115 -3.6039 2.00000 116 -3.5654 2.00000 117 -3.5255 2.00000 118 -3.5149 2.00000 119 -3.4953 2.00000 120 -3.4820 2.00000 121 -3.4505 2.00000 122 -3.4455 2.00000 123 -3.4072 2.00000 124 -3.4009 2.00000 125 -3.2932 2.00000 126 -3.2857 2.00000 127 -3.0907 2.00000 128 -3.0805 2.00000 129 -2.9593 2.00000 130 -2.9440 2.00000 131 -2.6431 2.00000 132 -2.6217 2.00000 133 -2.6030 2.00000 134 -2.5696 2.00000 135 -2.5468 2.00000 136 -2.5027 2.00000 137 -2.4448 2.00000 138 -2.4267 2.00000 139 -2.3955 2.00000 140 -2.3528 2.00000 141 -2.3008 2.00000 142 -2.2862 2.00000 143 -2.2467 2.00000 144 -2.2316 2.00000 145 -2.1005 2.00000 146 -2.0643 2.00000 147 -1.9541 2.00000 148 -1.8775 2.00000 149 -1.7710 2.00000 150 -1.7482 2.00000 151 -1.7443 2.00000 152 -1.7342 2.00000 153 -1.7191 2.00000 154 -1.7186 2.00000 155 -1.7124 2.00000 156 -1.6993 2.00000 157 -1.6697 2.00000 158 -1.6507 2.00000 159 -1.6112 2.00000 160 -1.5875 2.00000 161 4.1491 0.00000 162 4.4407 0.00000 163 4.6388 0.00000 164 5.2949 0.00000 165 5.7240 0.00000 166 6.2612 0.00000 167 6.5009 0.00000 168 6.6496 0.00000 169 6.8080 0.00000 170 6.8530 0.00000 171 6.9157 0.00000 172 7.0331 0.00000 173 7.0890 0.00000 174 7.2252 0.00000 175 7.3190 0.00000 176 7.3581 0.00000 177 7.3995 0.00000 178 7.4640 0.00000 179 7.5163 0.00000 180 7.6386 0.00000 181 7.7339 0.00000 182 7.7910 0.00000 183 7.8033 0.00000 184 7.8899 0.00000 185 7.9059 0.00000 186 8.0205 0.00000 187 8.0612 0.00000 188 8.0882 0.00000 189 8.1508 0.00000 190 8.2056 0.00000 191 8.3019 0.00000 192 8.3910 0.00000 193 8.4051 0.00000 194 8.5548 0.00000 195 8.5765 0.00000 196 8.6305 0.00000 197 8.6666 0.00000 198 8.7481 0.00000 199 8.8478 0.00000 200 8.9134 0.00000 201 9.0311 0.00000 202 9.0702 0.00000 203 9.1788 0.00000 204 9.2443 0.00000 205 9.2924 0.00000 206 9.3768 0.00000 207 9.4444 0.00000 208 9.4821 0.00000 209 9.5546 0.00000 210 9.6849 0.00000 211 9.7502 0.00000 212 9.8336 0.00000 213 9.9443 0.00000 214 10.0094 0.00000 215 10.0659 0.00000 216 10.0999 0.00000 217 10.2493 0.00000 218 10.2947 0.00000 219 10.3077 0.00000 220 10.3293 0.00000 221 10.4328 0.00000 222 10.4433 0.00000 223 10.5329 0.00000 224 10.5925 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1584 2.00000 2 -24.1582 2.00000 3 -24.1571 2.00000 4 -24.1566 2.00000 5 -20.6604 2.00000 6 -20.6602 2.00000 7 -20.5456 2.00000 8 -20.5431 2.00000 9 -20.4572 2.00000 10 -20.4540 2.00000 11 -20.3920 2.00000 12 -20.3728 2.00000 13 -20.3450 2.00000 14 -20.3274 2.00000 15 -20.3048 2.00000 16 -20.2865 2.00000 17 -20.2798 2.00000 18 -20.2635 2.00000 19 -20.2353 2.00000 20 -20.2095 2.00000 21 -20.1994 2.00000 22 -20.1809 2.00000 23 -20.1577 2.00000 24 -20.1448 2.00000 25 -20.1166 2.00000 26 -20.1066 2.00000 27 -20.0534 2.00000 28 -20.0455 2.00000 29 -19.8786 2.00000 30 -19.8777 2.00000 31 -19.8489 2.00000 32 -19.8346 2.00000 33 -19.8014 2.00000 34 -19.7728 2.00000 35 -19.7605 2.00000 36 -19.7448 2.00000 37 -19.6760 2.00000 38 -19.6640 2.00000 39 -19.6447 2.00000 40 -19.6247 2.00000 41 -10.1547 2.00000 42 -10.1039 2.00000 43 -10.0597 2.00000 44 -10.0030 2.00000 45 -8.7654 2.00000 46 -8.7440 2.00000 47 -8.6790 2.00000 48 -8.6745 2.00000 49 -8.6323 2.00000 50 -8.6121 2.00000 51 -8.5846 2.00000 52 -8.5713 2.00000 53 -8.5382 2.00000 54 -8.5093 2.00000 55 -8.4610 2.00000 56 -8.4124 2.00000 57 -8.3879 2.00000 58 -8.3458 2.00000 59 -8.3229 2.00000 60 -8.2817 2.00000 61 -8.2671 2.00000 62 -8.2181 2.00000 63 -8.1816 2.00000 64 -8.1315 2.00000 65 -7.9516 2.00000 66 -7.9204 2.00000 67 -7.8723 2.00000 68 -7.8649 2.00000 69 -7.2074 2.00000 70 -7.1407 2.00000 71 -7.1101 2.00000 72 -7.0869 2.00000 73 -7.0414 2.00000 74 -7.0182 2.00000 75 -6.9027 2.00000 76 -6.8856 2.00000 77 -6.7097 2.00000 78 -6.6928 2.00000 79 -6.6565 2.00000 80 -6.6080 2.00000 81 -6.2829 2.00000 82 -6.2789 2.00000 83 -6.1661 2.00000 84 -6.1530 2.00000 85 -5.4580 2.00000 86 -5.4475 2.00000 87 -5.3911 2.00000 88 -5.3074 2.00000 89 -5.2553 2.00000 90 -5.2301 2.00000 91 -5.0924 2.00000 92 -5.0843 2.00000 93 -5.0503 2.00000 94 -5.0226 2.00000 95 -5.0043 2.00000 96 -4.9259 2.00000 97 -4.8683 2.00000 98 -4.8489 2.00000 99 -4.7746 2.00000 100 -4.7300 2.00000 101 -4.6152 2.00000 102 -4.5626 2.00000 103 -4.5117 2.00000 104 -4.4897 2.00000 105 -3.9559 2.00000 106 -3.9464 2.00000 107 -3.9301 2.00000 108 -3.9084 2.00000 109 -3.8769 2.00000 110 -3.8194 2.00000 111 -3.8049 2.00000 112 -3.7651 2.00000 113 -3.7263 2.00000 114 -3.6250 2.00000 115 -3.6187 2.00000 116 -3.5613 2.00000 117 -3.5372 2.00000 118 -3.5295 2.00000 119 -3.5148 2.00000 120 -3.5078 2.00000 121 -3.4342 2.00000 122 -3.4250 2.00000 123 -3.3891 2.00000 124 -3.3869 2.00000 125 -3.2430 2.00000 126 -3.2380 2.00000 127 -2.9935 2.00000 128 -2.9834 2.00000 129 -2.8607 2.00000 130 -2.8278 2.00000 131 -2.7228 2.00000 132 -2.6876 2.00000 133 -2.6793 2.00000 134 -2.5841 2.00000 135 -2.5306 2.00000 136 -2.5048 2.00000 137 -2.4704 2.00000 138 -2.4616 2.00000 139 -2.4189 2.00000 140 -2.4029 2.00000 141 -2.3762 2.00000 142 -2.3137 2.00000 143 -2.2383 2.00000 144 -2.2202 2.00000 145 -2.1476 2.00000 146 -2.0906 2.00000 147 -1.9474 2.00000 148 -1.8790 2.00000 149 -1.7699 2.00000 150 -1.7583 2.00000 151 -1.7384 2.00000 152 -1.7202 2.00000 153 -1.7125 2.00000 154 -1.7065 2.00000 155 -1.7001 2.00000 156 -1.6936 2.00000 157 -1.6755 2.00000 158 -1.6611 2.00000 159 -1.6230 2.00000 160 -1.6016 2.00000 161 4.8911 0.00000 162 5.0385 0.00000 163 5.3273 0.00000 164 5.6842 0.00000 165 6.1289 0.00000 166 6.2332 0.00000 167 6.3272 0.00000 168 6.4735 0.00000 169 6.6373 0.00000 170 6.6803 0.00000 171 6.8086 0.00000 172 6.9702 0.00000 173 7.0053 0.00000 174 7.0611 0.00000 175 7.1593 0.00000 176 7.2475 0.00000 177 7.3435 0.00000 178 7.3559 0.00000 179 7.4080 0.00000 180 7.4628 0.00000 181 7.4812 0.00000 182 7.5583 0.00000 183 7.6161 0.00000 184 7.6698 0.00000 185 7.7740 0.00000 186 7.7957 0.00000 187 7.8322 0.00000 188 7.9330 0.00000 189 8.0717 0.00000 190 8.0849 0.00000 191 8.1487 0.00000 192 8.2024 0.00000 193 8.2566 0.00000 194 8.3409 0.00000 195 8.4160 0.00000 196 8.4708 0.00000 197 8.5637 0.00000 198 8.6716 0.00000 199 8.7212 0.00000 200 8.7556 0.00000 201 8.9844 0.00000 202 9.0634 0.00000 203 9.0808 0.00000 204 9.2555 0.00000 205 9.4259 0.00000 206 9.4326 0.00000 207 9.5776 0.00000 208 9.5897 0.00000 209 9.7187 0.00000 210 9.7488 0.00000 211 9.8694 0.00000 212 9.9012 0.00000 213 9.9629 0.00000 214 10.0957 0.00000 215 10.1084 0.00000 216 10.1906 0.00000 217 10.2618 0.00000 218 10.3280 0.00000 219 10.3603 0.00000 220 10.4000 0.00000 221 10.5079 0.00000 222 10.5635 0.00000 223 10.6009 0.00000 224 10.7347 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1561 2.00000 2 -24.1555 2.00000 3 -24.1551 2.00000 4 -24.1546 2.00000 5 -20.6167 2.00000 6 -20.6158 2.00000 7 -20.5982 2.00000 8 -20.5971 2.00000 9 -20.4228 2.00000 10 -20.4092 2.00000 11 -20.4026 2.00000 12 -20.3831 2.00000 13 -20.3534 2.00000 14 -20.3533 2.00000 15 -20.3154 2.00000 16 -20.3132 2.00000 17 -20.3073 2.00000 18 -20.3067 2.00000 19 -20.2200 2.00000 20 -20.2042 2.00000 21 -20.2008 2.00000 22 -20.1985 2.00000 23 -20.1563 2.00000 24 -20.1513 2.00000 25 -20.1413 2.00000 26 -20.1032 2.00000 27 -20.0654 2.00000 28 -20.0457 2.00000 29 -19.9044 2.00000 30 -19.8760 2.00000 31 -19.8715 2.00000 32 -19.8425 2.00000 33 -19.7555 2.00000 34 -19.7545 2.00000 35 -19.7456 2.00000 36 -19.7364 2.00000 37 -19.6431 2.00000 38 -19.6341 2.00000 39 -19.6194 2.00000 40 -19.6138 2.00000 41 -10.1948 2.00000 42 -10.1665 2.00000 43 -10.0781 2.00000 44 -10.0446 2.00000 45 -8.7392 2.00000 46 -8.6876 2.00000 47 -8.6739 2.00000 48 -8.6720 2.00000 49 -8.6314 2.00000 50 -8.5701 2.00000 51 -8.5639 2.00000 52 -8.5278 2.00000 53 -8.5226 2.00000 54 -8.4964 2.00000 55 -8.4433 2.00000 56 -8.4412 2.00000 57 -8.3838 2.00000 58 -8.3317 2.00000 59 -8.3061 2.00000 60 -8.2853 2.00000 61 -8.2774 2.00000 62 -8.1760 2.00000 63 -8.1136 2.00000 64 -8.0922 2.00000 65 -7.8910 2.00000 66 -7.8337 2.00000 67 -7.8022 2.00000 68 -7.7729 2.00000 69 -7.2215 2.00000 70 -7.2170 2.00000 71 -7.2044 2.00000 72 -7.1817 2.00000 73 -7.1289 2.00000 74 -7.1053 2.00000 75 -6.9531 2.00000 76 -6.9454 2.00000 77 -6.6420 2.00000 78 -6.6162 2.00000 79 -6.5513 2.00000 80 -6.5341 2.00000 81 -6.2723 2.00000 82 -6.2594 2.00000 83 -6.1552 2.00000 84 -6.1551 2.00000 85 -5.4236 2.00000 86 -5.4039 2.00000 87 -5.3951 2.00000 88 -5.3857 2.00000 89 -5.2325 2.00000 90 -5.2267 2.00000 91 -5.2075 2.00000 92 -5.1345 2.00000 93 -5.1279 2.00000 94 -5.0993 2.00000 95 -5.0155 2.00000 96 -5.0154 2.00000 97 -4.9395 2.00000 98 -4.9378 2.00000 99 -4.8250 2.00000 100 -4.8010 2.00000 101 -4.6688 2.00000 102 -4.5211 2.00000 103 -4.4907 2.00000 104 -4.4343 2.00000 105 -4.0182 2.00000 106 -3.9746 2.00000 107 -3.9379 2.00000 108 -3.8942 2.00000 109 -3.8537 2.00000 110 -3.8094 2.00000 111 -3.7697 2.00000 112 -3.7506 2.00000 113 -3.6297 2.00000 114 -3.6139 2.00000 115 -3.5764 2.00000 116 -3.5661 2.00000 117 -3.5562 2.00000 118 -3.5419 2.00000 119 -3.5407 2.00000 120 -3.5213 2.00000 121 -3.4147 2.00000 122 -3.3953 2.00000 123 -3.3806 2.00000 124 -3.3742 2.00000 125 -3.2149 2.00000 126 -3.2118 2.00000 127 -2.9361 2.00000 128 -2.9344 2.00000 129 -2.7995 2.00000 130 -2.7653 2.00000 131 -2.7610 2.00000 132 -2.6843 2.00000 133 -2.6682 2.00000 134 -2.6668 2.00000 135 -2.5566 2.00000 136 -2.5186 2.00000 137 -2.4852 2.00000 138 -2.4736 2.00000 139 -2.4564 2.00000 140 -2.4308 2.00000 141 -2.4019 2.00000 142 -2.3847 2.00000 143 -2.2326 2.00000 144 -2.2017 2.00000 145 -2.1464 2.00000 146 -2.1076 2.00000 147 -1.9222 2.00000 148 -1.9119 2.00000 149 -1.7910 2.00000 150 -1.7444 2.00000 151 -1.7348 2.00000 152 -1.7093 2.00000 153 -1.7023 2.00000 154 -1.6898 2.00000 155 -1.6849 2.00000 156 -1.6848 2.00000 157 -1.6823 2.00000 158 -1.6675 2.00000 159 -1.6413 2.00000 160 -1.6135 2.00000 161 5.6679 0.00000 162 5.7057 0.00000 163 5.8325 0.00000 164 5.8797 0.00000 165 6.0360 0.00000 166 6.1625 0.00000 167 6.1772 0.00000 168 6.3773 0.00000 169 6.5282 0.00000 170 6.6565 0.00000 171 6.7335 0.00000 172 6.7632 0.00000 173 6.9191 0.00000 174 7.0224 0.00000 175 7.0648 0.00000 176 7.0708 0.00000 177 7.2403 0.00000 178 7.2931 0.00000 179 7.3139 0.00000 180 7.4125 0.00000 181 7.4295 0.00000 182 7.4310 0.00000 183 7.5532 0.00000 184 7.5815 0.00000 185 7.6310 0.00000 186 7.6851 0.00000 187 7.7453 0.00000 188 7.7842 0.00000 189 7.8116 0.00000 190 7.8923 0.00000 191 7.9174 0.00000 192 7.9981 0.00000 193 8.2026 0.00000 194 8.3092 0.00000 195 8.3476 0.00000 196 8.3589 0.00000 197 8.4450 0.00000 198 8.5463 0.00000 199 8.6835 0.00000 200 8.6950 0.00000 201 8.7401 0.00000 202 9.0381 0.00000 203 9.0838 0.00000 204 9.3345 0.00000 205 9.3837 0.00000 206 9.4041 0.00000 207 9.7105 0.00000 208 9.7421 0.00000 209 9.8181 0.00000 210 9.8564 0.00000 211 9.8608 0.00000 212 9.9568 0.00000 213 10.1576 0.00000 214 10.1857 0.00000 215 10.2699 0.00000 216 10.2968 0.00000 217 10.3234 0.00000 218 10.4917 0.00000 219 10.5005 0.00000 220 10.5804 0.00000 221 10.6552 0.00000 222 10.6828 0.00000 223 10.7876 0.00000 224 10.9007 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1586 2.00000 2 -24.1582 2.00000 3 -24.1575 2.00000 4 -24.1565 2.00000 5 -20.6571 2.00000 6 -20.6555 2.00000 7 -20.5555 2.00000 8 -20.5479 2.00000 9 -20.4502 2.00000 10 -20.4292 2.00000 11 -20.4043 2.00000 12 -20.3894 2.00000 13 -20.3700 2.00000 14 -20.3547 2.00000 15 -20.3003 2.00000 16 -20.2786 2.00000 17 -20.2679 2.00000 18 -20.2425 2.00000 19 -20.2351 2.00000 20 -20.2178 2.00000 21 -20.2098 2.00000 22 -20.1866 2.00000 23 -20.1683 2.00000 24 -20.1664 2.00000 25 -20.1083 2.00000 26 -20.0781 2.00000 27 -20.0637 2.00000 28 -20.0462 2.00000 29 -19.8614 2.00000 30 -19.8561 2.00000 31 -19.8472 2.00000 32 -19.8168 2.00000 33 -19.8049 2.00000 34 -19.7848 2.00000 35 -19.7756 2.00000 36 -19.7474 2.00000 37 -19.6722 2.00000 38 -19.6658 2.00000 39 -19.6274 2.00000 40 -19.6161 2.00000 41 -10.1796 2.00000 42 -10.1123 2.00000 43 -10.1004 2.00000 44 -10.0258 2.00000 45 -8.7849 2.00000 46 -8.7240 2.00000 47 -8.7109 2.00000 48 -8.6658 2.00000 49 -8.6372 2.00000 50 -8.6080 2.00000 51 -8.5651 2.00000 52 -8.5569 2.00000 53 -8.5337 2.00000 54 -8.5176 2.00000 55 -8.4704 2.00000 56 -8.4255 2.00000 57 -8.3899 2.00000 58 -8.3448 2.00000 59 -8.3179 2.00000 60 -8.2868 2.00000 61 -8.2756 2.00000 62 -8.2602 2.00000 63 -8.2194 2.00000 64 -8.1753 2.00000 65 -7.9802 2.00000 66 -7.9426 2.00000 67 -7.8485 2.00000 68 -7.7996 2.00000 69 -7.1594 2.00000 70 -7.1101 2.00000 71 -7.0553 2.00000 72 -6.9985 2.00000 73 -6.9788 2.00000 74 -6.9435 2.00000 75 -6.9243 2.00000 76 -6.8490 2.00000 77 -6.7536 2.00000 78 -6.6758 2.00000 79 -6.6471 2.00000 80 -6.5767 2.00000 81 -6.3375 2.00000 82 -6.3337 2.00000 83 -6.1855 2.00000 84 -6.1812 2.00000 85 -5.5081 2.00000 86 -5.4814 2.00000 87 -5.4290 2.00000 88 -5.3056 2.00000 89 -5.2045 2.00000 90 -5.1958 2.00000 91 -5.1006 2.00000 92 -5.0632 2.00000 93 -5.0146 2.00000 94 -4.9822 2.00000 95 -4.9047 2.00000 96 -4.8801 2.00000 97 -4.8376 2.00000 98 -4.7750 2.00000 99 -4.7595 2.00000 100 -4.7087 2.00000 101 -4.5894 2.00000 102 -4.5771 2.00000 103 -4.5570 2.00000 104 -4.4861 2.00000 105 -4.0227 2.00000 106 -4.0076 2.00000 107 -3.9610 2.00000 108 -3.9362 2.00000 109 -3.8882 2.00000 110 -3.8582 2.00000 111 -3.8262 2.00000 112 -3.7946 2.00000 113 -3.7638 2.00000 114 -3.6366 2.00000 115 -3.6218 2.00000 116 -3.5728 2.00000 117 -3.5581 2.00000 118 -3.5486 2.00000 119 -3.5050 2.00000 120 -3.4902 2.00000 121 -3.4487 2.00000 122 -3.4235 2.00000 123 -3.4013 2.00000 124 -3.3967 2.00000 125 -3.2636 2.00000 126 -3.2489 2.00000 127 -2.9678 2.00000 128 -2.9586 2.00000 129 -2.8972 2.00000 130 -2.8303 2.00000 131 -2.7474 2.00000 132 -2.7026 2.00000 133 -2.6874 2.00000 134 -2.5221 2.00000 135 -2.5074 2.00000 136 -2.4974 2.00000 137 -2.4686 2.00000 138 -2.4520 2.00000 139 -2.4225 2.00000 140 -2.4023 2.00000 141 -2.3743 2.00000 142 -2.3100 2.00000 143 -2.2361 2.00000 144 -2.2235 2.00000 145 -2.1472 2.00000 146 -2.0856 2.00000 147 -1.9721 2.00000 148 -1.8668 2.00000 149 -1.7868 2.00000 150 -1.7728 2.00000 151 -1.7498 2.00000 152 -1.7359 2.00000 153 -1.7239 2.00000 154 -1.7158 2.00000 155 -1.7096 2.00000 156 -1.6947 2.00000 157 -1.6485 2.00000 158 -1.6359 2.00000 159 -1.6144 2.00000 160 -1.5943 2.00000 161 5.1395 0.00000 162 5.2764 0.00000 163 5.5035 0.00000 164 5.7644 0.00000 165 5.8642 0.00000 166 5.9682 0.00000 167 6.0992 0.00000 168 6.3471 0.00000 169 6.5140 0.00000 170 6.6272 0.00000 171 6.6965 0.00000 172 7.0209 0.00000 173 7.0668 0.00000 174 7.0884 0.00000 175 7.2127 0.00000 176 7.2411 0.00000 177 7.3241 0.00000 178 7.3321 0.00000 179 7.4657 0.00000 180 7.4964 0.00000 181 7.5214 0.00000 182 7.5495 0.00000 183 7.6266 0.00000 184 7.6921 0.00000 185 7.7790 0.00000 186 7.8370 0.00000 187 7.9164 0.00000 188 7.9572 0.00000 189 8.0520 0.00000 190 8.0932 0.00000 191 8.1914 0.00000 192 8.2282 0.00000 193 8.3216 0.00000 194 8.3892 0.00000 195 8.5028 0.00000 196 8.5939 0.00000 197 8.6522 0.00000 198 8.7478 0.00000 199 8.8029 0.00000 200 8.9268 0.00000 201 9.0665 0.00000 202 9.1588 0.00000 203 9.1976 0.00000 204 9.2334 0.00000 205 9.3209 0.00000 206 9.3940 0.00000 207 9.5244 0.00000 208 9.6082 0.00000 209 9.6661 0.00000 210 9.7563 0.00000 211 9.7707 0.00000 212 9.8010 0.00000 213 9.8884 0.00000 214 10.0273 0.00000 215 10.1647 0.00000 216 10.1896 0.00000 217 10.2621 0.00000 218 10.3243 0.00000 219 10.3545 0.00000 220 10.3803 0.00000 221 10.4609 0.00000 222 10.5466 0.00000 223 10.6178 0.00000 224 10.6560 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.994 9.590 -0.000 0.000 -0.000 -0.000 0.000 -0.000 9.590 30.527 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 7.067 0.001 -0.000 10.439 0.001 -0.001 0.000 0.000 0.001 7.067 0.001 0.001 10.439 0.001 -0.000 -0.000 -0.000 0.001 7.067 -0.001 0.001 10.440 -0.000 -0.000 10.439 0.001 -0.001 14.557 0.002 -0.001 0.000 0.000 0.001 10.439 0.001 0.002 14.557 0.002 -0.000 -0.000 -0.001 0.001 10.440 -0.001 0.002 14.559 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.001 0.002 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.930 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.001 0.000 0.005 0.000 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.113 -0.000 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.113 0.001 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.001 0.112 -0.000 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.013 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.047 -0.013 0.004 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.014 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.017 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.014 -0.017 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2788396 Edisp (eV): -5.68089 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 451.89944 451.89944 451.89944 Ewald -3614.12143 -3076.39379 -3706.47497 0.00000 0.00000 1011.77713 Hartree 2611.20892 2848.86972 2633.86937 -0.00000 -0.00002 415.45491 E(xc) -1474.64705 -1472.21356 -1475.30068 0.00026 0.00004 3.49890 Local -3485.42448 -4182.98556 -3455.44557 0.00303 -0.00001 -1266.55367 n-local -850.99901 -853.59872 -853.35566 -0.00009 0.00048 3.13025 augment 214.97078 210.04375 217.55630 -0.00086 -0.00010 -10.40576 Kinetic 6155.33429 6082.82250 6196.47502 0.00027 0.00010 -158.01514 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.86432 -7.78052 -8.04959 0.00000 0.00000 0.17116 ------------------------------------------------------------------------------------- Total 0.35713 0.66326 1.17366 0.00000 0.00000 -0.94221 in kB 0.65483 1.21616 2.15204 0.00000 0.00000 -1.72765 external pressure = 1.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 873.78 direct lattice vectors reciprocal lattice vectors 10.061566785 0.000000000 -0.007132866 0.099399078 -0.138675067 0.015485821 5.030783393 3.605550797 -0.003566433 0.000000000 0.277350135 0.000000000 -3.752884621 0.000000000 24.088697807 0.000029433 0.000000000 0.041517830 length of vectors 10.061569314 6.189409569 24.379284342 0.171320640 0.277350135 0.041517840 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.237E-13 0.300E-13 0.344E-13 -.114E-13 -.164E-12 -.979E-13 0.379E-28 0.000E+00 0.000E+00 -.154E-12 -.363E-13 0.564E-13 0.281E-12 0.532E-13 0.246E-12 0.263E-12 0.193E-12 0.924E-13 0.442E-28 0.000E+00 0.000E+00 -.532E-13 -.916E-13 -.318E-12 0.728E-05 -.253E+01 -.501E-05 0.255E-13 0.216E+01 0.582E-11 0.749E-17 0.444E+00 0.424E-20 -.131E-06 0.257E-02 -.463E-06 -.728E-05 0.253E+01 0.501E-05 0.668E-13 -.216E+01 -.582E-11 -.339E-18 -.444E+00 0.212E-21 0.131E-06 -.257E-02 0.463E-06 -.128E+02 -.264E+01 -.206E+02 0.132E+02 0.220E+01 0.212E+02 -.638E+00 0.264E+00 -.243E+00 0.399E-03 -.502E-02 0.939E-02 0.128E+02 -.264E+01 0.206E+02 -.132E+02 0.220E+01 -.212E+02 0.638E+00 0.264E+00 0.243E+00 -.398E-03 -.502E-02 -.939E-02 0.128E+02 0.264E+01 0.206E+02 -.132E+02 -.220E+01 -.212E+02 0.638E+00 -.264E+00 0.243E+00 -.399E-03 0.502E-02 -.939E-02 -.128E+02 0.264E+01 -.206E+02 0.132E+02 -.220E+01 0.212E+02 -.638E+00 -.264E+00 -.243E+00 0.398E-03 0.502E-02 0.939E-02 0.145E+03 -.161E+03 -.613E+02 -.173E+03 0.191E+03 0.712E+02 0.285E+02 -.289E+02 -.996E+01 -.926E-02 -.121E-01 0.140E-01 -.145E+03 -.161E+03 0.613E+02 0.173E+03 0.191E+03 -.712E+02 -.285E+02 -.289E+02 0.996E+01 0.926E-02 -.121E-01 -.140E-01 -.145E+03 0.161E+03 0.613E+02 0.173E+03 -.191E+03 -.712E+02 -.285E+02 0.289E+02 0.996E+01 0.926E-02 0.121E-01 -.140E-01 0.145E+03 0.161E+03 -.613E+02 -.173E+03 -.191E+03 0.712E+02 0.285E+02 0.289E+02 -.996E+01 -.926E-02 0.121E-01 0.140E-01 -.166E+03 0.651E+01 -.171E+03 0.196E+03 -.745E+01 0.203E+03 -.301E+02 0.922E+00 -.312E+02 -.146E-02 -.376E-02 -.131E-01 0.166E+03 0.651E+01 0.171E+03 -.196E+03 -.745E+01 -.203E+03 0.301E+02 0.922E+00 0.312E+02 0.147E-02 -.376E-02 0.131E-01 0.166E+03 -.651E+01 0.171E+03 -.196E+03 0.745E+01 -.203E+03 0.301E+02 -.922E+00 0.312E+02 0.146E-02 0.376E-02 0.131E-01 -.166E+03 -.651E+01 -.171E+03 0.196E+03 0.745E+01 0.203E+03 -.301E+02 -.922E+00 -.312E+02 -.147E-02 0.376E-02 -.131E-01 -.113E+03 -.607E+02 0.208E+03 0.130E+03 0.698E+02 -.247E+03 -.169E+02 -.894E+01 0.385E+02 0.483E-03 -.138E-01 0.245E-01 0.113E+03 -.607E+02 -.208E+03 -.130E+03 0.698E+02 0.247E+03 0.169E+02 -.894E+01 -.385E+02 -.481E-03 -.138E-01 -.245E-01 0.113E+03 0.607E+02 -.208E+03 -.130E+03 -.698E+02 0.247E+03 0.169E+02 0.894E+01 -.385E+02 -.483E-03 0.138E-01 -.245E-01 -.113E+03 0.607E+02 0.208E+03 0.130E+03 -.698E+02 -.247E+03 -.169E+02 0.894E+01 0.385E+02 0.481E-03 0.138E-01 0.245E-01 0.104E+03 0.217E+03 -.132E+02 -.125E+03 -.254E+03 0.121E+02 0.204E+02 0.375E+02 0.998E+00 -.387E-02 -.189E-02 0.221E-01 -.104E+03 0.217E+03 0.132E+02 0.125E+03 -.254E+03 -.121E+02 -.204E+02 0.375E+02 -.998E+00 0.387E-02 -.189E-02 -.221E-01 -.104E+03 -.217E+03 0.132E+02 0.125E+03 0.254E+03 -.121E+02 -.204E+02 -.375E+02 -.998E+00 0.387E-02 0.189E-02 -.221E-01 0.104E+03 -.217E+03 -.132E+02 -.125E+03 0.254E+03 0.121E+02 0.204E+02 -.375E+02 0.998E+00 -.387E-02 0.189E-02 0.221E-01 -.314E+02 -.321E+02 0.376E+02 0.367E+02 0.203E+02 -.702E+02 -.540E+01 0.119E+02 0.324E+02 -.808E-02 -.173E-01 0.162E-01 0.314E+02 -.321E+02 -.376E+02 -.367E+02 0.203E+02 0.702E+02 0.540E+01 0.119E+02 -.324E+02 0.808E-02 -.173E-01 -.162E-01 0.314E+02 0.321E+02 -.376E+02 -.367E+02 -.203E+02 0.702E+02 0.540E+01 -.119E+02 -.324E+02 0.808E-02 0.173E-01 -.162E-01 -.314E+02 0.321E+02 0.376E+02 0.367E+02 -.203E+02 -.702E+02 -.540E+01 -.119E+02 0.324E+02 -.808E-02 0.173E-01 0.162E-01 0.402E+02 -.233E+02 -.759E+01 -.537E+02 0.542E+02 -.279E+01 0.134E+02 -.308E+02 0.103E+02 0.139E-02 -.254E-02 0.108E-01 -.402E+02 -.233E+02 0.759E+01 0.537E+02 0.542E+02 0.279E+01 -.134E+02 -.308E+02 -.103E+02 -.139E-02 -.254E-02 -.108E-01 -.402E+02 0.233E+02 0.759E+01 0.537E+02 -.542E+02 0.279E+01 -.134E+02 0.308E+02 -.103E+02 -.139E-02 0.254E-02 -.108E-01 0.402E+02 0.233E+02 -.759E+01 -.537E+02 -.542E+02 -.279E+01 0.134E+02 0.308E+02 0.103E+02 0.139E-02 0.254E-02 0.108E-01 0.316E+01 0.462E+02 -.300E+02 0.266E+02 -.644E+02 0.293E+02 -.298E+02 0.182E+02 0.598E+00 0.149E-01 -.292E-02 0.137E-01 -.316E+01 0.462E+02 0.300E+02 -.266E+02 -.644E+02 -.293E+02 0.298E+02 0.182E+02 -.598E+00 -.149E-01 -.292E-02 -.137E-01 -.316E+01 -.462E+02 0.300E+02 -.266E+02 0.644E+02 -.293E+02 0.298E+02 -.182E+02 -.598E+00 -.149E-01 0.292E-02 -.137E-01 0.316E+01 -.462E+02 -.300E+02 0.266E+02 0.644E+02 0.293E+02 -.298E+02 -.182E+02 0.598E+00 0.149E-01 0.292E-02 0.137E-01 0.565E+01 -.418E+01 0.483E+02 -.244E+01 -.357E+01 -.835E+02 -.319E+01 0.793E+01 0.354E+02 0.393E-01 -.275E-01 0.743E-03 -.565E+01 -.418E+01 -.483E+02 0.244E+01 -.357E+01 0.835E+02 0.319E+01 0.793E+01 -.354E+02 -.393E-01 -.275E-01 -.746E-03 -.565E+01 0.418E+01 -.483E+02 0.244E+01 0.357E+01 0.835E+02 0.319E+01 -.793E+01 -.354E+02 -.393E-01 0.275E-01 -.743E-03 0.565E+01 0.418E+01 0.483E+02 -.244E+01 0.357E+01 -.835E+02 -.319E+01 -.793E+01 0.354E+02 0.393E-01 0.275E-01 0.746E-03 0.697E+01 -.204E+02 -.594E+01 0.836E+01 0.504E+02 0.634E+01 -.155E+02 -.297E+02 -.588E+00 0.393E-02 0.326E-03 0.666E-02 -.697E+01 -.204E+02 0.594E+01 -.836E+01 0.504E+02 -.634E+01 0.155E+02 -.297E+02 0.588E+00 -.393E-02 0.325E-03 -.667E-02 -.697E+01 0.204E+02 0.594E+01 -.836E+01 -.504E+02 -.634E+01 0.155E+02 0.297E+02 0.588E+00 -.393E-02 -.326E-03 -.666E-02 0.697E+01 0.204E+02 -.594E+01 0.836E+01 -.504E+02 0.634E+01 -.155E+02 0.297E+02 -.588E+00 0.393E-02 -.325E-03 0.667E-02 0.141E+02 -.823E+01 -.950E+01 -.106E+02 0.968E+01 0.427E+02 -.361E+01 -.163E+01 -.333E+02 0.240E-01 0.137E-01 0.271E-02 -.141E+02 -.823E+01 0.950E+01 0.106E+02 0.968E+01 -.427E+02 0.361E+01 -.163E+01 0.333E+02 -.240E-01 0.137E-01 -.271E-02 -.141E+02 0.823E+01 0.950E+01 0.106E+02 -.968E+01 -.427E+02 0.361E+01 0.163E+01 0.333E+02 -.240E-01 -.137E-01 -.271E-02 0.141E+02 0.823E+01 -.950E+01 -.106E+02 -.968E+01 0.427E+02 -.361E+01 0.163E+01 -.333E+02 0.240E-01 -.137E-01 0.271E-02 -.318E+02 0.234E+01 -.477E+02 0.363E+02 -.430E+01 0.542E+02 -.449E+01 0.207E+01 -.631E+01 -.121E-02 -.862E-03 0.285E-02 0.318E+02 0.234E+01 0.477E+02 -.363E+02 -.430E+01 -.542E+02 0.449E+01 0.207E+01 0.631E+01 0.121E-02 -.862E-03 -.285E-02 0.318E+02 -.234E+01 0.477E+02 -.363E+02 0.430E+01 -.542E+02 0.449E+01 -.207E+01 0.631E+01 0.121E-02 0.862E-03 -.285E-02 -.318E+02 -.234E+01 -.477E+02 0.363E+02 0.430E+01 0.542E+02 -.449E+01 -.207E+01 -.631E+01 -.121E-02 0.862E-03 0.285E-02 0.230E+02 -.502E+02 -.759E+01 -.276E+02 0.562E+02 0.921E+01 0.473E+01 -.604E+01 -.149E+01 -.204E-02 -.644E-04 0.312E-02 -.230E+02 -.502E+02 0.759E+01 0.276E+02 0.562E+02 -.921E+01 -.473E+01 -.604E+01 0.149E+01 0.204E-02 -.642E-04 -.312E-02 -.230E+02 0.502E+02 0.759E+01 0.276E+02 -.562E+02 -.921E+01 -.473E+01 0.604E+01 0.149E+01 0.204E-02 0.644E-04 -.312E-02 0.230E+02 0.502E+02 -.759E+01 -.276E+02 -.562E+02 0.921E+01 0.473E+01 0.604E+01 -.149E+01 -.204E-02 0.642E-04 0.312E-02 0.269E+02 0.475E+02 0.660E+01 -.309E+02 -.544E+02 -.696E+01 0.397E+01 0.680E+01 0.430E+00 0.527E-03 0.156E-03 0.259E-02 -.269E+02 0.475E+02 -.660E+01 0.309E+02 -.544E+02 0.696E+01 -.397E+01 0.680E+01 -.430E+00 -.527E-03 0.156E-03 -.259E-02 -.269E+02 -.475E+02 -.660E+01 0.309E+02 0.544E+02 0.696E+01 -.397E+01 -.680E+01 -.430E+00 -.527E-03 -.156E-03 -.259E-02 0.269E+02 -.475E+02 0.660E+01 -.309E+02 0.544E+02 -.696E+01 0.397E+01 -.680E+01 0.430E+00 0.527E-03 -.156E-03 0.259E-02 -.394E+02 0.141E+02 -.353E+02 0.462E+02 -.152E+02 0.397E+02 -.671E+01 0.934E+00 -.432E+01 0.742E-03 -.195E-03 0.216E-02 0.394E+02 0.141E+02 0.353E+02 -.462E+02 -.152E+02 -.397E+02 0.671E+01 0.934E+00 0.432E+01 -.742E-03 -.195E-03 -.216E-02 0.394E+02 -.141E+02 0.353E+02 -.462E+02 0.152E+02 -.397E+02 0.671E+01 -.934E+00 0.432E+01 -.742E-03 0.195E-03 -.216E-02 -.394E+02 -.141E+02 -.353E+02 0.462E+02 0.152E+02 0.397E+02 -.671E+01 -.934E+00 -.432E+01 0.742E-03 0.195E-03 0.216E-02 0.209E+02 -.306E+02 -.439E+02 -.230E+02 0.359E+02 0.500E+02 0.188E+01 -.525E+01 -.598E+01 0.494E-03 -.282E-03 0.387E-02 -.209E+02 -.306E+02 0.439E+02 0.230E+02 0.359E+02 -.500E+02 -.188E+01 -.525E+01 0.598E+01 -.494E-03 -.282E-03 -.387E-02 -.209E+02 0.306E+02 0.439E+02 0.230E+02 -.359E+02 -.500E+02 -.188E+01 0.525E+01 0.598E+01 -.494E-03 0.282E-03 -.387E-02 0.209E+02 0.306E+02 -.439E+02 -.230E+02 -.359E+02 0.500E+02 0.188E+01 0.525E+01 -.598E+01 0.494E-03 0.282E-03 0.387E-02 0.553E+02 0.162E+02 0.280E+02 -.616E+02 -.175E+02 -.331E+02 0.619E+01 0.141E+01 0.513E+01 0.817E-04 -.204E-03 -.661E-03 -.553E+02 0.162E+02 -.280E+02 0.616E+02 -.175E+02 0.331E+02 -.619E+01 0.141E+01 -.513E+01 -.817E-04 -.204E-03 0.662E-03 -.553E+02 -.162E+02 -.280E+02 0.616E+02 0.175E+02 0.331E+02 -.619E+01 -.141E+01 -.513E+01 -.817E-04 0.204E-03 0.661E-03 0.553E+02 -.162E+02 0.280E+02 -.616E+02 0.175E+02 -.331E+02 0.619E+01 -.141E+01 0.513E+01 0.817E-04 0.204E-03 -.662E-03 0.355E+02 0.271E+02 -.383E+02 -.404E+02 -.300E+02 0.437E+02 0.495E+01 0.305E+01 -.530E+01 0.582E-03 -.104E-02 0.224E-02 -.355E+02 0.271E+02 0.383E+02 0.404E+02 -.300E+02 -.437E+02 -.495E+01 0.305E+01 0.530E+01 -.582E-03 -.104E-02 -.224E-02 -.355E+02 -.271E+02 0.383E+02 0.404E+02 0.300E+02 -.437E+02 -.495E+01 -.305E+01 0.530E+01 -.582E-03 0.104E-02 -.224E-02 0.355E+02 -.271E+02 -.383E+02 -.404E+02 0.300E+02 0.437E+02 0.495E+01 -.305E+01 -.530E+01 0.582E-03 0.104E-02 0.224E-02 -.215E+02 -.440E+02 -.184E+02 0.247E+02 0.496E+02 0.217E+02 -.334E+01 -.574E+01 -.325E+01 0.286E-02 -.147E-02 0.772E-03 0.215E+02 -.440E+02 0.184E+02 -.247E+02 0.496E+02 -.217E+02 0.334E+01 -.574E+01 0.325E+01 -.286E-02 -.147E-02 -.773E-03 0.215E+02 0.440E+02 0.184E+02 -.247E+02 -.496E+02 -.217E+02 0.334E+01 0.574E+01 0.325E+01 -.286E-02 0.147E-02 -.772E-03 -.215E+02 0.440E+02 -.184E+02 0.247E+02 -.496E+02 0.217E+02 -.334E+01 0.574E+01 -.325E+01 0.286E-02 0.147E-02 0.773E-03 -.149E+02 0.493E+02 -.236E+02 0.179E+02 -.563E+02 0.275E+02 -.302E+01 0.655E+01 -.372E+01 0.321E-03 -.143E-04 0.114E-02 0.149E+02 0.493E+02 0.236E+02 -.179E+02 -.563E+02 -.275E+02 0.302E+01 0.655E+01 0.372E+01 -.321E-03 -.144E-04 -.114E-02 0.149E+02 -.493E+02 0.236E+02 -.179E+02 0.563E+02 -.275E+02 0.302E+01 -.655E+01 0.372E+01 -.321E-03 0.143E-04 -.114E-02 -.149E+02 -.493E+02 -.236E+02 0.179E+02 0.563E+02 0.275E+02 -.302E+01 -.655E+01 -.372E+01 0.321E-03 0.144E-04 0.114E-02 0.620E+02 0.108E+02 0.206E+02 -.695E+02 -.123E+02 -.236E+02 0.749E+01 0.132E+01 0.293E+01 0.799E-03 0.755E-03 0.279E-02 -.620E+02 0.108E+02 -.206E+02 0.695E+02 -.123E+02 0.236E+02 -.749E+01 0.132E+01 -.293E+01 -.799E-03 0.755E-03 -.279E-02 -.620E+02 -.108E+02 -.206E+02 0.695E+02 0.123E+02 0.236E+02 -.749E+01 -.132E+01 -.293E+01 -.799E-03 -.755E-03 -.279E-02 0.620E+02 -.108E+02 0.206E+02 -.695E+02 0.123E+02 -.236E+02 0.749E+01 -.132E+01 0.293E+01 0.799E-03 -.755E-03 0.279E-02 0.106E+02 0.419E+02 0.361E+02 -.118E+02 -.486E+02 -.402E+02 0.122E+01 0.676E+01 0.395E+01 0.118E-02 -.562E-04 0.271E-03 -.106E+02 0.419E+02 -.361E+02 0.118E+02 -.486E+02 0.402E+02 -.122E+01 0.676E+01 -.395E+01 -.118E-02 -.566E-04 -.271E-03 -.106E+02 -.419E+02 -.361E+02 0.118E+02 0.486E+02 0.402E+02 -.122E+01 -.676E+01 -.395E+01 -.118E-02 0.562E-04 -.271E-03 0.106E+02 -.419E+02 0.361E+02 -.118E+02 0.486E+02 -.402E+02 0.122E+01 -.676E+01 0.395E+01 0.118E-02 0.566E-04 0.271E-03 0.882E+01 -.414E+02 0.390E+02 -.965E+01 0.480E+02 -.438E+02 0.810E+00 -.650E+01 0.468E+01 0.172E-02 0.148E-02 0.624E-03 -.882E+01 -.414E+02 -.390E+02 0.965E+01 0.480E+02 0.438E+02 -.810E+00 -.650E+01 -.468E+01 -.172E-02 0.148E-02 -.624E-03 -.882E+01 0.414E+02 -.390E+02 0.965E+01 -.480E+02 0.438E+02 -.810E+00 0.650E+01 -.468E+01 -.172E-02 -.148E-02 -.624E-03 0.882E+01 0.414E+02 0.390E+02 -.965E+01 -.480E+02 -.438E+02 0.810E+00 0.650E+01 0.468E+01 0.172E-02 -.148E-02 0.624E-03 ----------------------------------------------------------------------------------------------- 0.299E-10 -.990E-11 -.149E-10 0.711E-13 0.711E-14 0.433E-12 0.711E-14 0.266E-14 0.711E-14 -.110E-10 0.349E-11 0.159E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 -1.87644 0.00000 12.04435 0.000000 -0.000000 0.000000 4.09256 3.17581 6.01861 0.000000 0.061305 0.000000 7.24690 0.42974 18.05939 -0.000000 -0.061305 0.000000 8.29295 3.22505 2.95722 -0.276163 -0.177566 0.329508 9.95374 3.22505 9.07286 0.276163 -0.177566 -0.329508 3.04652 0.38050 21.12077 0.276163 0.177566 -0.329508 1.38572 0.38050 15.00514 -0.276163 0.177566 0.329508 2.26043 0.67632 3.28701 -0.231327 0.366830 -0.039960 5.92469 0.67632 8.75021 0.231327 0.366830 0.039960 9.07903 2.92923 20.79099 0.231327 -0.366830 0.039960 5.41477 2.92923 15.32779 -0.231327 -0.366830 -0.039960 9.31653 3.17384 4.02037 0.359533 -0.030251 0.244353 8.93017 3.17384 8.00971 -0.359533 -0.030251 -0.244353 2.02294 0.43171 20.05763 -0.359533 0.030251 -0.244353 2.40930 0.43171 16.06828 0.359533 0.030251 0.244353 8.91656 3.53268 1.63874 0.239085 0.139520 -0.428892 9.33013 3.53268 10.39134 -0.239085 0.139520 0.428892 2.42290 0.07287 22.43925 -0.239085 -0.139520 0.428892 2.00934 0.07287 13.68666 0.239085 -0.139520 -0.428892 7.59508 1.91219 2.85382 -0.102842 -0.324749 -0.138428 10.65161 1.91219 9.17626 0.102842 -0.324749 0.138428 3.74438 1.69336 21.22418 0.102842 0.324749 0.138428 0.68786 1.69336 14.90174 -0.102842 0.324749 -0.138428 10.79729 1.56230 1.10490 -0.113578 0.098169 -0.171292 7.44940 1.56230 10.92518 0.113578 0.098169 0.171292 0.54217 2.04325 22.97310 0.113578 -0.098169 0.171292 3.89007 2.04325 13.15282 -0.113578 -0.098169 -0.171292 5.13648 2.37322 1.64173 -0.035039 0.142095 -0.062921 3.04865 2.37322 10.39548 0.035039 0.142095 0.062921 6.20299 1.23233 22.43627 0.035039 -0.142095 0.062921 8.29082 1.23233 13.68251 -0.035039 -0.142095 -0.062921 8.10928 0.35411 0.51748 -0.053778 0.005028 -0.098553 0.07584 0.35411 11.51974 0.053778 0.005028 0.098553 -1.80060 -0.35411 23.56409 0.053778 -0.005028 0.098553 6.23284 -0.35411 12.56183 -0.053778 -0.005028 -0.098553 7.82331 1.07399 6.71598 0.062741 0.149839 0.195122 10.42338 1.07399 5.31410 -0.062741 0.149839 -0.195122 3.51615 2.53156 17.36202 -0.062741 -0.149839 -0.195122 0.91609 2.53156 18.76390 0.062741 -0.149839 0.195122 2.81898 1.76918 6.78957 -0.146777 0.393546 -0.174416 5.36615 1.76918 5.24765 0.146777 0.393546 0.174416 8.52049 1.83637 17.28843 0.146777 -0.393546 0.174416 5.97332 1.83637 18.83035 -0.146777 -0.393546 -0.174416 12.98065 3.18291 4.34583 -0.073540 -0.173086 -0.090398 5.26604 3.18291 7.68426 0.073540 -0.173086 0.090398 -1.64119 0.42264 19.73217 0.073540 0.173086 0.090398 6.07343 0.42264 16.39374 -0.073540 0.173086 -0.090398 1.27202 1.32259 1.90000 0.046395 0.073029 0.212055 6.91311 1.32259 10.13721 -0.046395 0.073029 -0.212055 0.00588 2.28296 22.18513 -0.046395 -0.073029 -0.212055 4.42636 2.28296 13.94079 0.046395 -0.073029 0.212055 10.20337 2.32223 1.32133 0.038791 -0.044464 0.097416 8.04332 2.32223 10.70876 -0.038791 -0.044464 -0.097416 1.13610 1.28332 22.75667 -0.038791 0.044464 -0.097416 3.29614 1.28332 13.36924 0.038791 0.044464 0.097416 4.65943 1.51138 1.59955 -0.027743 -0.116733 0.045159 3.52569 1.51138 10.43766 0.027743 -0.116733 -0.045159 6.68003 2.09417 22.47845 0.027743 0.116733 -0.045159 7.81377 2.09417 13.64033 -0.027743 0.116733 0.045159 5.95689 2.23922 2.16407 0.090178 -0.176828 0.103601 2.22823 2.23922 9.87315 -0.090178 -0.176828 -0.103601 5.38257 1.36633 21.91393 -0.090178 0.176828 -0.103601 9.11123 1.36633 14.20485 0.090178 0.176828 0.103601 7.86215 0.98953 1.21973 -0.142549 0.066125 0.149976 0.32297 0.98953 10.81748 0.142549 0.066125 -0.149976 3.47731 2.61602 22.85827 0.142549 -0.066125 -0.149976 11.01650 2.61602 13.26051 -0.142549 -0.066125 0.149976 7.35404 0.20601 -0.09010 -0.078709 0.058054 0.012052 0.83108 0.20601 12.12732 0.078709 0.058054 -0.012052 7.73831 3.39954 0.07940 0.078709 -0.058054 -0.012052 10.50838 3.39954 11.95068 -0.078709 -0.058054 0.012052 7.20729 0.70077 7.39583 -0.013252 0.094794 0.042979 0.97783 0.70077 4.64139 0.013252 0.094794 -0.042979 4.13217 2.90478 16.68217 0.013252 -0.094794 -0.042979 10.36163 2.90478 19.43661 -0.013252 -0.094794 0.042979 8.26971 1.84540 7.17561 -0.137700 -0.106839 -0.045421 9.97698 1.84540 4.85447 0.137700 -0.106839 0.045421 3.06975 1.76016 16.90239 0.137700 0.106839 0.045421 1.36249 1.76016 19.22353 -0.137700 0.106839 -0.045421 3.16642 0.96775 7.23262 0.037305 -0.387030 0.227213 5.01871 0.96775 4.80459 -0.037305 -0.387030 -0.227213 8.17305 2.63780 16.84538 -0.037305 0.387030 -0.227213 6.32076 2.63780 19.27341 0.037305 0.387030 0.227213 1.92061 1.58949 6.43939 -0.031966 -0.136446 -0.039971 6.26451 1.58949 5.59783 0.031966 -0.136446 0.039971 -0.64271 2.01606 17.64574 0.031966 0.136446 0.039971 5.07495 2.01606 18.48017 -0.031966 0.136446 -0.039971 2.76707 2.35308 3.84116 0.004363 0.063353 -0.039458 5.41806 2.35308 8.19606 -0.004363 0.063353 0.039458 -1.48917 1.25247 20.24397 -0.004363 -0.063353 0.039458 5.92141 1.25247 15.88194 0.004363 -0.063353 -0.039458 7.85115 0.35763 3.76015 0.003594 0.105759 -0.126477 0.33398 0.35763 8.27706 -0.003594 0.105759 0.126477 3.48832 3.24792 20.31785 -0.003594 -0.105759 0.126477 11.00549 3.24792 15.80093 0.003594 -0.105759 -0.126477 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.3117832889 eV energy without entropy= -511.3117832889 energy(sigma->0) = -511.31178329 d Force = 0.5186628E-01[ 0.476E-01, 0.561E-01] d Energy = 0.5004489E-01 0.182E-02 d Force = 0.1817686E+02[ 0.181E+02, 0.182E+02] d Ewald = 0.2682011E+02-0.864E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.050045 1 .order -0.050719 -0.054747 -0.046691 (g-gl).g = 0.514E+00 g.g = 0.510E+00 gl.gl = 0.249E+00 g(Force) = 0.506E+00 g(Stress)= 0.369E-02 ortho = 0.401E-02 gamma = 2.06190 trial = 0.10566 opt step = 0.42263 (harmonic = 0.71800) maximal distance =0.01845436 next E = -511.447756 (d E = -0.18602) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2095974E+00 (-0.2623434E+01) number of electron 319.9999972 magnetization augmentation part 24.3246041 magnetization free energy = -0.505840692066E+03 energy without entropy= -0.505840692066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1550331E+00 (-0.8951626E-01) number of electron 319.9999972 magnetization augmentation part 24.5310352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0470 1.0470 free energy = -0.505685658976E+03 energy without entropy= -0.505685658976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1640633E-01 (-0.7029281E-02) number of electron 319.9999972 magnetization augmentation part 24.5607051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2121 1.2121 1.2121 free energy = -0.505669252649E+03 energy without entropy= -0.505669252649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1896628E-02 (-0.9362414E-03) number of electron 319.9999972 magnetization augmentation part 24.5367695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 1.8120 0.9359 0.9359 free energy = -0.505667356021E+03 energy without entropy= -0.505667356021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2081662E-03 (-0.1523153E-03) number of electron 319.9999972 magnetization augmentation part 24.5367695 magnetization free energy = -0.505667147855E+03 energy without entropy= -0.505667147855E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9800 2 -38.9800 3 -39.2784 4 -39.2784 5 -95.7159 6 -95.7159 7 -95.7159 8 -95.7159 9 -75.3690 10 -75.3690 11 -75.3690 12 -75.3690 13 -75.3421 14 -75.3421 15 -75.3421 16 -75.3421 17 -75.3355 18 -75.3355 19 -75.3355 20 -75.3355 21 -75.3527 22 -75.3528 23 -75.3527 24 -75.3528 25 -75.3906 26 -75.3906 27 -75.3906 28 -75.3906 29 -75.2127 30 -75.2127 31 -75.2127 32 -75.2127 33 -75.5053 34 -75.5053 35 -75.5053 36 -75.5053 37 -75.7722 38 -75.7722 39 -75.7722 40 -75.7722 41 -75.5028 42 -75.5028 43 -75.5028 44 -75.5028 45 -75.5480 46 -75.5480 47 -75.5480 48 -75.5480 49 -38.9678 50 -38.9679 51 -38.9678 52 -38.9679 53 -38.9409 54 -38.9409 55 -38.9409 56 -38.9409 57 -38.7241 58 -38.7242 59 -38.7241 60 -38.7242 61 -38.8598 62 -38.8598 63 -38.8598 64 -38.8598 65 -39.1138 66 -39.1138 67 -39.1138 68 -39.1138 69 -39.1703 70 -39.1702 71 -39.1703 72 -39.1702 73 -39.2163 74 -39.2163 75 -39.2163 76 -39.2163 77 -38.9361 78 -38.9362 79 -38.9361 80 -38.9362 81 -38.9715 82 -38.9715 83 -38.9715 84 -38.9715 85 -39.1126 86 -39.1125 87 -39.1126 88 -39.1125 89 -39.0855 90 -39.0855 91 -39.0855 92 -39.0855 93 -39.0620 94 -39.0620 95 -39.0620 96 -39.0620 E-fermi : -1.2579 XC(G=0): -8.2856 alpha+bet : -6.7228 Fermi energy: -1.2578772764 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1357 2.00000 2 -24.1345 2.00000 3 -24.1336 2.00000 4 -24.1325 2.00000 5 -20.6657 2.00000 6 -20.6580 2.00000 7 -20.4808 2.00000 8 -20.4245 2.00000 9 -20.4111 2.00000 10 -20.3609 2.00000 11 -20.2597 2.00000 12 -20.2485 2.00000 13 -20.2343 2.00000 14 -20.2270 2.00000 15 -20.2083 2.00000 16 -20.1926 2.00000 17 -20.1624 2.00000 18 -20.1604 2.00000 19 -20.1402 2.00000 20 -20.1315 2.00000 21 -20.0908 2.00000 22 -20.0866 2.00000 23 -20.0752 2.00000 24 -20.0717 2.00000 25 -20.0252 2.00000 26 -20.0019 2.00000 27 -19.9372 2.00000 28 -19.9274 2.00000 29 -19.8414 2.00000 30 -19.8409 2.00000 31 -19.8332 2.00000 32 -19.8307 2.00000 33 -19.7832 2.00000 34 -19.7825 2.00000 35 -19.7724 2.00000 36 -19.7679 2.00000 37 -19.7408 2.00000 38 -19.7233 2.00000 39 -19.7100 2.00000 40 -19.6940 2.00000 41 -9.9617 2.00000 42 -9.9230 2.00000 43 -9.9088 2.00000 44 -9.8678 2.00000 45 -8.8178 2.00000 46 -8.7891 2.00000 47 -8.7352 2.00000 48 -8.6794 2.00000 49 -8.6661 2.00000 50 -8.6411 2.00000 51 -8.6003 2.00000 52 -8.5827 2.00000 53 -8.5110 2.00000 54 -8.4778 2.00000 55 -8.4679 2.00000 56 -8.4400 2.00000 57 -8.4359 2.00000 58 -8.4184 2.00000 59 -8.3304 2.00000 60 -8.2894 2.00000 61 -8.1371 2.00000 62 -8.1092 2.00000 63 -8.0996 2.00000 64 -8.0982 2.00000 65 -8.0289 2.00000 66 -8.0265 2.00000 67 -7.9790 2.00000 68 -7.9671 2.00000 69 -7.2336 2.00000 70 -7.2137 2.00000 71 -7.1970 2.00000 72 -7.1851 2.00000 73 -7.0541 2.00000 74 -6.9947 2.00000 75 -6.8694 2.00000 76 -6.7870 2.00000 77 -6.6703 2.00000 78 -6.6588 2.00000 79 -6.5388 2.00000 80 -6.5280 2.00000 81 -6.0835 2.00000 82 -6.0707 2.00000 83 -6.0518 2.00000 84 -6.0177 2.00000 85 -5.5127 2.00000 86 -5.4882 2.00000 87 -5.3495 2.00000 88 -5.3236 2.00000 89 -5.1806 2.00000 90 -5.1704 2.00000 91 -4.9697 2.00000 92 -4.9069 2.00000 93 -4.8848 2.00000 94 -4.8475 2.00000 95 -4.8356 2.00000 96 -4.7726 2.00000 97 -4.7024 2.00000 98 -4.6986 2.00000 99 -4.6422 2.00000 100 -4.5251 2.00000 101 -4.5114 2.00000 102 -4.4799 2.00000 103 -4.3875 2.00000 104 -4.3583 2.00000 105 -3.8983 2.00000 106 -3.8597 2.00000 107 -3.8249 2.00000 108 -3.8139 2.00000 109 -3.8060 2.00000 110 -3.7848 2.00000 111 -3.7647 2.00000 112 -3.7525 2.00000 113 -3.6506 2.00000 114 -3.6380 2.00000 115 -3.5933 2.00000 116 -3.5324 2.00000 117 -3.4649 2.00000 118 -3.4491 2.00000 119 -3.4474 2.00000 120 -3.4375 2.00000 121 -3.4125 2.00000 122 -3.4107 2.00000 123 -3.3975 2.00000 124 -3.3931 2.00000 125 -3.2403 2.00000 126 -3.2286 2.00000 127 -3.1469 2.00000 128 -3.1451 2.00000 129 -2.9443 2.00000 130 -2.9418 2.00000 131 -2.5194 2.00000 132 -2.5077 2.00000 133 -2.4928 2.00000 134 -2.4869 2.00000 135 -2.4836 2.00000 136 -2.4781 2.00000 137 -2.3586 2.00000 138 -2.3157 2.00000 139 -2.2777 2.00000 140 -2.2700 2.00000 141 -2.2663 2.00000 142 -2.1977 2.00000 143 -2.1712 2.00000 144 -2.1305 2.00000 145 -1.9768 2.00000 146 -1.9594 2.00000 147 -1.8896 2.00000 148 -1.8563 2.00000 149 -1.7638 2.00000 150 -1.7610 2.00000 151 -1.7504 2.00000 152 -1.7467 2.00000 153 -1.7247 2.00000 154 -1.7234 2.00000 155 -1.7227 2.00000 156 -1.7181 2.00000 157 -1.6925 2.00000 158 -1.6478 2.00000 159 -1.5985 2.00000 160 -1.5718 2.00000 161 3.7828 0.00000 162 4.2182 0.00000 163 4.2560 0.00000 164 5.1270 0.00000 165 5.5863 0.00000 166 6.2997 0.00000 167 6.7469 0.00000 168 6.8094 0.00000 169 6.8771 0.00000 170 7.0031 0.00000 171 7.0516 0.00000 172 7.1635 0.00000 173 7.1698 0.00000 174 7.1997 0.00000 175 7.3165 0.00000 176 7.3223 0.00000 177 7.4074 0.00000 178 7.4792 0.00000 179 7.5680 0.00000 180 7.7248 0.00000 181 7.7870 0.00000 182 7.8211 0.00000 183 7.9597 0.00000 184 7.9677 0.00000 185 8.0450 0.00000 186 8.0662 0.00000 187 8.1240 0.00000 188 8.2584 0.00000 189 8.3836 0.00000 190 8.4199 0.00000 191 8.5073 0.00000 192 8.5714 0.00000 193 8.5793 0.00000 194 8.5950 0.00000 195 8.8331 0.00000 196 8.8767 0.00000 197 8.9366 0.00000 198 9.0546 0.00000 199 9.0587 0.00000 200 9.0894 0.00000 201 9.0966 0.00000 202 9.2435 0.00000 203 9.2506 0.00000 204 9.3546 0.00000 205 9.3987 0.00000 206 9.4935 0.00000 207 9.4991 0.00000 208 9.5710 0.00000 209 9.6542 0.00000 210 9.6578 0.00000 211 9.7021 0.00000 212 9.7215 0.00000 213 10.0260 0.00000 214 10.0891 0.00000 215 10.1478 0.00000 216 10.1993 0.00000 217 10.1996 0.00000 218 10.3238 0.00000 219 10.3243 0.00000 220 10.4288 0.00000 221 10.4576 0.00000 222 10.4883 0.00000 223 10.5575 0.00000 224 10.6160 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1306 2.00000 2 -24.1298 2.00000 3 -24.1290 2.00000 4 -24.1279 2.00000 5 -20.6281 2.00000 6 -20.6263 2.00000 7 -20.4882 2.00000 8 -20.4659 2.00000 9 -20.4098 2.00000 10 -20.3890 2.00000 11 -20.3347 2.00000 12 -20.3091 2.00000 13 -20.3008 2.00000 14 -20.2574 2.00000 15 -20.2340 2.00000 16 -20.2087 2.00000 17 -20.1830 2.00000 18 -20.1788 2.00000 19 -20.1621 2.00000 20 -20.1446 2.00000 21 -20.1291 2.00000 22 -20.1086 2.00000 23 -20.0937 2.00000 24 -20.0556 2.00000 25 -20.0336 2.00000 26 -20.0107 2.00000 27 -20.0031 2.00000 28 -19.9637 2.00000 29 -19.8347 2.00000 30 -19.8216 2.00000 31 -19.8062 2.00000 32 -19.8010 2.00000 33 -19.7752 2.00000 34 -19.7603 2.00000 35 -19.7561 2.00000 36 -19.7425 2.00000 37 -19.6612 2.00000 38 -19.6322 2.00000 39 -19.5988 2.00000 40 -19.5788 2.00000 41 -10.1667 2.00000 42 -10.1178 2.00000 43 -10.0873 2.00000 44 -10.0285 2.00000 45 -8.7845 2.00000 46 -8.7585 2.00000 47 -8.6531 2.00000 48 -8.6483 2.00000 49 -8.6218 2.00000 50 -8.5545 2.00000 51 -8.5139 2.00000 52 -8.4853 2.00000 53 -8.4554 2.00000 54 -8.4342 2.00000 55 -8.4030 2.00000 56 -8.3741 2.00000 57 -8.3347 2.00000 58 -8.3140 2.00000 59 -8.2831 2.00000 60 -8.2386 2.00000 61 -8.2196 2.00000 62 -8.2063 2.00000 63 -8.1585 2.00000 64 -8.0774 2.00000 65 -8.0448 2.00000 66 -7.9813 2.00000 67 -7.9342 2.00000 68 -7.8575 2.00000 69 -7.1366 2.00000 70 -7.1303 2.00000 71 -7.0089 2.00000 72 -6.9998 2.00000 73 -6.9256 2.00000 74 -6.9215 2.00000 75 -6.8348 2.00000 76 -6.8168 2.00000 77 -6.7092 2.00000 78 -6.6767 2.00000 79 -6.5819 2.00000 80 -6.5760 2.00000 81 -6.2487 2.00000 82 -6.2474 2.00000 83 -6.0931 2.00000 84 -6.0916 2.00000 85 -5.4727 2.00000 86 -5.4620 2.00000 87 -5.3418 2.00000 88 -5.2132 2.00000 89 -5.1426 2.00000 90 -5.1244 2.00000 91 -5.0189 2.00000 92 -4.9857 2.00000 93 -4.9544 2.00000 94 -4.8870 2.00000 95 -4.7559 2.00000 96 -4.7402 2.00000 97 -4.7374 2.00000 98 -4.6733 2.00000 99 -4.6505 2.00000 100 -4.6209 2.00000 101 -4.5644 2.00000 102 -4.5203 2.00000 103 -4.4966 2.00000 104 -4.4616 2.00000 105 -4.0213 2.00000 106 -3.9956 2.00000 107 -3.9119 2.00000 108 -3.8775 2.00000 109 -3.8526 2.00000 110 -3.8181 2.00000 111 -3.7667 2.00000 112 -3.7557 2.00000 113 -3.7009 2.00000 114 -3.6072 2.00000 115 -3.5911 2.00000 116 -3.5745 2.00000 117 -3.5373 2.00000 118 -3.5048 2.00000 119 -3.4901 2.00000 120 -3.4697 2.00000 121 -3.4348 2.00000 122 -3.4088 2.00000 123 -3.3771 2.00000 124 -3.3567 2.00000 125 -3.2405 2.00000 126 -3.2378 2.00000 127 -2.9781 2.00000 128 -2.9636 2.00000 129 -2.8495 2.00000 130 -2.8475 2.00000 131 -2.6007 2.00000 132 -2.5735 2.00000 133 -2.5652 2.00000 134 -2.5057 2.00000 135 -2.4546 2.00000 136 -2.4199 2.00000 137 -2.3959 2.00000 138 -2.3760 2.00000 139 -2.3477 2.00000 140 -2.2915 2.00000 141 -2.2412 2.00000 142 -2.2292 2.00000 143 -2.1819 2.00000 144 -2.1511 2.00000 145 -2.0400 2.00000 146 -1.9968 2.00000 147 -1.9112 2.00000 148 -1.8465 2.00000 149 -1.8033 2.00000 150 -1.7859 2.00000 151 -1.7649 2.00000 152 -1.7420 2.00000 153 -1.7348 2.00000 154 -1.7209 2.00000 155 -1.7185 2.00000 156 -1.7074 2.00000 157 -1.6511 2.00000 158 -1.6388 2.00000 159 -1.6069 2.00000 160 -1.5674 2.00000 161 4.5802 0.00000 162 4.8475 0.00000 163 5.0245 0.00000 164 5.6313 0.00000 165 6.0187 0.00000 166 6.2035 0.00000 167 6.3581 0.00000 168 6.3996 0.00000 169 6.7899 0.00000 170 6.8158 0.00000 171 6.8380 0.00000 172 6.9753 0.00000 173 7.1257 0.00000 174 7.1746 0.00000 175 7.3114 0.00000 176 7.4233 0.00000 177 7.4308 0.00000 178 7.4870 0.00000 179 7.5747 0.00000 180 7.5979 0.00000 181 7.6302 0.00000 182 7.6333 0.00000 183 7.7920 0.00000 184 7.8514 0.00000 185 7.9275 0.00000 186 7.9445 0.00000 187 7.9864 0.00000 188 8.0482 0.00000 189 8.1284 0.00000 190 8.2053 0.00000 191 8.2500 0.00000 192 8.3302 0.00000 193 8.3800 0.00000 194 8.5025 0.00000 195 8.6316 0.00000 196 8.7145 0.00000 197 8.7783 0.00000 198 8.8121 0.00000 199 8.9335 0.00000 200 8.9978 0.00000 201 9.1869 0.00000 202 9.2256 0.00000 203 9.2554 0.00000 204 9.2959 0.00000 205 9.4195 0.00000 206 9.5121 0.00000 207 9.5471 0.00000 208 9.6040 0.00000 209 9.7114 0.00000 210 9.8032 0.00000 211 9.9042 0.00000 212 10.0367 0.00000 213 10.0461 0.00000 214 10.1356 0.00000 215 10.1615 0.00000 216 10.2196 0.00000 217 10.3188 0.00000 218 10.3522 0.00000 219 10.4618 0.00000 220 10.4852 0.00000 221 10.5468 0.00000 222 10.5986 0.00000 223 10.6311 0.00000 224 10.7366 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1288 2.00000 2 -24.1280 2.00000 3 -24.1274 2.00000 4 -24.1266 2.00000 5 -20.6069 2.00000 6 -20.6045 2.00000 7 -20.4947 2.00000 8 -20.4911 2.00000 9 -20.4225 2.00000 10 -20.4050 2.00000 11 -20.3539 2.00000 12 -20.3240 2.00000 13 -20.2865 2.00000 14 -20.2624 2.00000 15 -20.2509 2.00000 16 -20.2209 2.00000 17 -20.2080 2.00000 18 -20.1804 2.00000 19 -20.1665 2.00000 20 -20.1592 2.00000 21 -20.1333 2.00000 22 -20.1224 2.00000 23 -20.1183 2.00000 24 -20.0890 2.00000 25 -20.0241 2.00000 26 -20.0041 2.00000 27 -19.9677 2.00000 28 -19.9626 2.00000 29 -19.8335 2.00000 30 -19.8120 2.00000 31 -19.8111 2.00000 32 -19.8001 2.00000 33 -19.7618 2.00000 34 -19.7531 2.00000 35 -19.7449 2.00000 36 -19.7433 2.00000 37 -19.5967 2.00000 38 -19.5967 2.00000 39 -19.5851 2.00000 40 -19.5848 2.00000 41 -10.1832 2.00000 42 -10.1771 2.00000 43 -10.1267 2.00000 44 -10.1195 2.00000 45 -8.7571 2.00000 46 -8.7067 2.00000 47 -8.6928 2.00000 48 -8.6024 2.00000 49 -8.5861 2.00000 50 -8.5781 2.00000 51 -8.5331 2.00000 52 -8.4855 2.00000 53 -8.4696 2.00000 54 -8.4368 2.00000 55 -8.4296 2.00000 56 -8.3660 2.00000 57 -8.3372 2.00000 58 -8.3104 2.00000 59 -8.3076 2.00000 60 -8.2930 2.00000 61 -8.2221 2.00000 62 -8.1919 2.00000 63 -8.1270 2.00000 64 -8.1116 2.00000 65 -7.8535 2.00000 66 -7.8507 2.00000 67 -7.7843 2.00000 68 -7.7809 2.00000 69 -7.1999 2.00000 70 -7.1892 2.00000 71 -7.1143 2.00000 72 -7.0901 2.00000 73 -6.8540 2.00000 74 -6.8328 2.00000 75 -6.8090 2.00000 76 -6.7617 2.00000 77 -6.7232 2.00000 78 -6.6379 2.00000 79 -6.5694 2.00000 80 -6.5359 2.00000 81 -6.2908 2.00000 82 -6.2888 2.00000 83 -6.1123 2.00000 84 -6.1093 2.00000 85 -5.4493 2.00000 86 -5.4472 2.00000 87 -5.3390 2.00000 88 -5.3243 2.00000 89 -5.1047 2.00000 90 -5.0909 2.00000 91 -5.0697 2.00000 92 -4.9877 2.00000 93 -4.9432 2.00000 94 -4.9233 2.00000 95 -4.8380 2.00000 96 -4.7530 2.00000 97 -4.7188 2.00000 98 -4.6589 2.00000 99 -4.6507 2.00000 100 -4.5939 2.00000 101 -4.5619 2.00000 102 -4.5460 2.00000 103 -4.4556 2.00000 104 -4.4444 2.00000 105 -4.0881 2.00000 106 -4.0277 2.00000 107 -3.9822 2.00000 108 -3.8735 2.00000 109 -3.8693 2.00000 110 -3.8452 2.00000 111 -3.7890 2.00000 112 -3.7720 2.00000 113 -3.7392 2.00000 114 -3.6515 2.00000 115 -3.6047 2.00000 116 -3.5535 2.00000 117 -3.5515 2.00000 118 -3.5151 2.00000 119 -3.4748 2.00000 120 -3.4606 2.00000 121 -3.4337 2.00000 122 -3.4055 2.00000 123 -3.3716 2.00000 124 -3.3500 2.00000 125 -3.1802 2.00000 126 -3.1619 2.00000 127 -3.0106 2.00000 128 -2.9926 2.00000 129 -2.8240 2.00000 130 -2.8207 2.00000 131 -2.6198 2.00000 132 -2.6029 2.00000 133 -2.5700 2.00000 134 -2.5540 2.00000 135 -2.4090 2.00000 136 -2.4053 2.00000 137 -2.4017 2.00000 138 -2.3727 2.00000 139 -2.2983 2.00000 140 -2.2905 2.00000 141 -2.2488 2.00000 142 -2.2404 2.00000 143 -2.1907 2.00000 144 -2.1624 2.00000 145 -2.0855 2.00000 146 -2.0544 2.00000 147 -1.8862 2.00000 148 -1.8504 2.00000 149 -1.8300 2.00000 150 -1.7740 2.00000 151 -1.7690 2.00000 152 -1.7578 2.00000 153 -1.7400 2.00000 154 -1.7168 2.00000 155 -1.7141 2.00000 156 -1.7065 2.00000 157 -1.6279 2.00000 158 -1.6115 2.00000 159 -1.6073 2.00000 160 -1.5949 2.00000 161 4.9061 0.00000 162 5.2348 0.00000 163 5.2524 0.00000 164 5.9630 0.00000 165 6.1800 0.00000 166 6.3218 0.00000 167 6.4714 0.00000 168 6.4721 0.00000 169 6.7097 0.00000 170 6.8253 0.00000 171 6.8417 0.00000 172 6.8646 0.00000 173 6.9085 0.00000 174 6.9820 0.00000 175 7.1616 0.00000 176 7.1851 0.00000 177 7.2739 0.00000 178 7.3822 0.00000 179 7.4851 0.00000 180 7.5172 0.00000 181 7.5560 0.00000 182 7.5664 0.00000 183 7.6028 0.00000 184 7.6916 0.00000 185 7.7543 0.00000 186 7.7946 0.00000 187 7.8322 0.00000 188 7.8671 0.00000 189 7.9565 0.00000 190 8.0777 0.00000 191 8.2932 0.00000 192 8.3148 0.00000 193 8.4118 0.00000 194 8.4204 0.00000 195 8.5325 0.00000 196 8.6161 0.00000 197 8.7136 0.00000 198 8.8443 0.00000 199 8.8909 0.00000 200 9.1866 0.00000 201 9.2953 0.00000 202 9.3700 0.00000 203 9.4361 0.00000 204 9.4375 0.00000 205 9.5199 0.00000 206 9.6069 0.00000 207 9.7746 0.00000 208 9.7749 0.00000 209 9.8471 0.00000 210 9.9154 0.00000 211 9.9460 0.00000 212 10.0679 0.00000 213 10.1408 0.00000 214 10.1598 0.00000 215 10.1882 0.00000 216 10.2246 0.00000 217 10.3868 0.00000 218 10.4024 0.00000 219 10.5140 0.00000 220 10.5349 0.00000 221 10.5694 0.00000 222 10.6294 0.00000 223 10.6552 0.00000 224 10.7141 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1323 2.00000 2 -24.1315 2.00000 3 -24.1304 2.00000 4 -24.1296 2.00000 5 -20.6421 2.00000 6 -20.6404 2.00000 7 -20.4706 2.00000 8 -20.4441 2.00000 9 -20.4227 2.00000 10 -20.3885 2.00000 11 -20.3003 2.00000 12 -20.2835 2.00000 13 -20.2740 2.00000 14 -20.2486 2.00000 15 -20.2148 2.00000 16 -20.1949 2.00000 17 -20.1843 2.00000 18 -20.1750 2.00000 19 -20.1588 2.00000 20 -20.1317 2.00000 21 -20.1091 2.00000 22 -20.0941 2.00000 23 -20.0886 2.00000 24 -20.0638 2.00000 25 -20.0298 2.00000 26 -20.0268 2.00000 27 -19.9819 2.00000 28 -19.9624 2.00000 29 -19.8445 2.00000 30 -19.8373 2.00000 31 -19.8205 2.00000 32 -19.8028 2.00000 33 -19.7904 2.00000 34 -19.7678 2.00000 35 -19.7562 2.00000 36 -19.7469 2.00000 37 -19.6853 2.00000 38 -19.6640 2.00000 39 -19.6391 2.00000 40 -19.6126 2.00000 41 -10.0865 2.00000 42 -10.0384 2.00000 43 -10.0164 2.00000 44 -9.9617 2.00000 45 -8.7930 2.00000 46 -8.7690 2.00000 47 -8.6848 2.00000 48 -8.6598 2.00000 49 -8.6278 2.00000 50 -8.5705 2.00000 51 -8.5493 2.00000 52 -8.5049 2.00000 53 -8.4905 2.00000 54 -8.4688 2.00000 55 -8.4125 2.00000 56 -8.3933 2.00000 57 -8.3448 2.00000 58 -8.3283 2.00000 59 -8.3152 2.00000 60 -8.2733 2.00000 61 -8.1870 2.00000 62 -8.1778 2.00000 63 -8.1093 2.00000 64 -8.0769 2.00000 65 -8.0247 2.00000 66 -7.9748 2.00000 67 -7.9611 2.00000 68 -7.9475 2.00000 69 -7.2269 2.00000 70 -7.1726 2.00000 71 -7.0614 2.00000 72 -7.0184 2.00000 73 -7.0073 2.00000 74 -6.9699 2.00000 75 -6.8348 2.00000 76 -6.7659 2.00000 77 -6.7367 2.00000 78 -6.7167 2.00000 79 -6.6309 2.00000 80 -6.5945 2.00000 81 -6.1651 2.00000 82 -6.1569 2.00000 83 -6.0698 2.00000 84 -6.0590 2.00000 85 -5.4678 2.00000 86 -5.4378 2.00000 87 -5.2737 2.00000 88 -5.2698 2.00000 89 -5.2222 2.00000 90 -5.1519 2.00000 91 -4.9859 2.00000 92 -4.9621 2.00000 93 -4.9330 2.00000 94 -4.8972 2.00000 95 -4.8188 2.00000 96 -4.7870 2.00000 97 -4.7625 2.00000 98 -4.6815 2.00000 99 -4.6431 2.00000 100 -4.6047 2.00000 101 -4.5514 2.00000 102 -4.5373 2.00000 103 -4.4351 2.00000 104 -4.4204 2.00000 105 -3.9471 2.00000 106 -3.8929 2.00000 107 -3.8678 2.00000 108 -3.8324 2.00000 109 -3.8206 2.00000 110 -3.7920 2.00000 111 -3.7608 2.00000 112 -3.7374 2.00000 113 -3.6800 2.00000 114 -3.6558 2.00000 115 -3.5810 2.00000 116 -3.5396 2.00000 117 -3.4966 2.00000 118 -3.4872 2.00000 119 -3.4660 2.00000 120 -3.4506 2.00000 121 -3.4256 2.00000 122 -3.4218 2.00000 123 -3.3808 2.00000 124 -3.3734 2.00000 125 -3.2401 2.00000 126 -3.2331 2.00000 127 -3.0359 2.00000 128 -3.0263 2.00000 129 -2.8841 2.00000 130 -2.8703 2.00000 131 -2.5711 2.00000 132 -2.5498 2.00000 133 -2.5269 2.00000 134 -2.4943 2.00000 135 -2.4774 2.00000 136 -2.4342 2.00000 137 -2.3950 2.00000 138 -2.3640 2.00000 139 -2.3381 2.00000 140 -2.2915 2.00000 141 -2.2276 2.00000 142 -2.2212 2.00000 143 -2.1694 2.00000 144 -2.1515 2.00000 145 -2.0256 2.00000 146 -1.9838 2.00000 147 -1.8979 2.00000 148 -1.8355 2.00000 149 -1.7804 2.00000 150 -1.7630 2.00000 151 -1.7533 2.00000 152 -1.7444 2.00000 153 -1.7305 2.00000 154 -1.7234 2.00000 155 -1.7158 2.00000 156 -1.7044 2.00000 157 -1.6824 2.00000 158 -1.6580 2.00000 159 -1.6083 2.00000 160 -1.5742 2.00000 161 4.2189 0.00000 162 4.5116 0.00000 163 4.7125 0.00000 164 5.3555 0.00000 165 5.8353 0.00000 166 6.3325 0.00000 167 6.5686 0.00000 168 6.6991 0.00000 169 6.8635 0.00000 170 6.8830 0.00000 171 6.9532 0.00000 172 7.0490 0.00000 173 7.1061 0.00000 174 7.2369 0.00000 175 7.3067 0.00000 176 7.3585 0.00000 177 7.4097 0.00000 178 7.4456 0.00000 179 7.5172 0.00000 180 7.6242 0.00000 181 7.7461 0.00000 182 7.7940 0.00000 183 7.8395 0.00000 184 7.8873 0.00000 185 7.9405 0.00000 186 8.0153 0.00000 187 8.0696 0.00000 188 8.1332 0.00000 189 8.1934 0.00000 190 8.2741 0.00000 191 8.3440 0.00000 192 8.4275 0.00000 193 8.4781 0.00000 194 8.6151 0.00000 195 8.6413 0.00000 196 8.6933 0.00000 197 8.7266 0.00000 198 8.8212 0.00000 199 8.9067 0.00000 200 9.0130 0.00000 201 9.1119 0.00000 202 9.1469 0.00000 203 9.2500 0.00000 204 9.3376 0.00000 205 9.3700 0.00000 206 9.4699 0.00000 207 9.5349 0.00000 208 9.5809 0.00000 209 9.6394 0.00000 210 9.7620 0.00000 211 9.8419 0.00000 212 9.9175 0.00000 213 10.0438 0.00000 214 10.1037 0.00000 215 10.1702 0.00000 216 10.1916 0.00000 217 10.3439 0.00000 218 10.3860 0.00000 219 10.3958 0.00000 220 10.4464 0.00000 221 10.5168 0.00000 222 10.5305 0.00000 223 10.6403 0.00000 224 10.6955 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1277 2.00000 2 -24.1274 2.00000 3 -24.1263 2.00000 4 -24.1257 2.00000 5 -20.6082 2.00000 6 -20.6078 2.00000 7 -20.4985 2.00000 8 -20.4950 2.00000 9 -20.3941 2.00000 10 -20.3861 2.00000 11 -20.3416 2.00000 12 -20.3078 2.00000 13 -20.2942 2.00000 14 -20.2703 2.00000 15 -20.2448 2.00000 16 -20.2183 2.00000 17 -20.2141 2.00000 18 -20.1877 2.00000 19 -20.1745 2.00000 20 -20.1509 2.00000 21 -20.1295 2.00000 22 -20.1144 2.00000 23 -20.0865 2.00000 24 -20.0756 2.00000 25 -20.0551 2.00000 26 -20.0431 2.00000 27 -20.0001 2.00000 28 -19.9862 2.00000 29 -19.8498 2.00000 30 -19.8466 2.00000 31 -19.8191 2.00000 32 -19.7992 2.00000 33 -19.7747 2.00000 34 -19.7431 2.00000 35 -19.7366 2.00000 36 -19.7144 2.00000 37 -19.6022 2.00000 38 -19.5951 2.00000 39 -19.5787 2.00000 40 -19.5572 2.00000 41 -10.2013 2.00000 42 -10.1506 2.00000 43 -10.1104 2.00000 44 -10.0542 2.00000 45 -8.7248 2.00000 46 -8.6994 2.00000 47 -8.6438 2.00000 48 -8.6232 2.00000 49 -8.5896 2.00000 50 -8.5694 2.00000 51 -8.5375 2.00000 52 -8.5192 2.00000 53 -8.4725 2.00000 54 -8.4477 2.00000 55 -8.4063 2.00000 56 -8.3557 2.00000 57 -8.3242 2.00000 58 -8.2777 2.00000 59 -8.2625 2.00000 60 -8.2172 2.00000 61 -8.2072 2.00000 62 -8.1616 2.00000 63 -8.1158 2.00000 64 -8.0665 2.00000 65 -7.8885 2.00000 66 -7.8574 2.00000 67 -7.8094 2.00000 68 -7.8044 2.00000 69 -7.2073 2.00000 70 -7.1332 2.00000 71 -7.0992 2.00000 72 -7.0720 2.00000 73 -7.0215 2.00000 74 -7.0039 2.00000 75 -6.8772 2.00000 76 -6.8620 2.00000 77 -6.6737 2.00000 78 -6.6557 2.00000 79 -6.6151 2.00000 80 -6.5662 2.00000 81 -6.2204 2.00000 82 -6.2153 2.00000 83 -6.0899 2.00000 84 -6.0772 2.00000 85 -5.4145 2.00000 86 -5.4044 2.00000 87 -5.3275 2.00000 88 -5.2380 2.00000 89 -5.2008 2.00000 90 -5.1718 2.00000 91 -5.0520 2.00000 92 -5.0356 2.00000 93 -4.9997 2.00000 94 -4.9841 2.00000 95 -4.9466 2.00000 96 -4.8647 2.00000 97 -4.8127 2.00000 98 -4.7946 2.00000 99 -4.7216 2.00000 100 -4.6741 2.00000 101 -4.5616 2.00000 102 -4.5045 2.00000 103 -4.4497 2.00000 104 -4.4262 2.00000 105 -3.9402 2.00000 106 -3.9328 2.00000 107 -3.9003 2.00000 108 -3.8841 2.00000 109 -3.8573 2.00000 110 -3.7831 2.00000 111 -3.7724 2.00000 112 -3.7250 2.00000 113 -3.7041 2.00000 114 -3.6000 2.00000 115 -3.5891 2.00000 116 -3.5334 2.00000 117 -3.5089 2.00000 118 -3.4997 2.00000 119 -3.4837 2.00000 120 -3.4725 2.00000 121 -3.4066 2.00000 122 -3.3992 2.00000 123 -3.3587 2.00000 124 -3.3569 2.00000 125 -3.1894 2.00000 126 -3.1849 2.00000 127 -2.9287 2.00000 128 -2.9195 2.00000 129 -2.7839 2.00000 130 -2.7491 2.00000 131 -2.6534 2.00000 132 -2.6206 2.00000 133 -2.6075 2.00000 134 -2.5099 2.00000 135 -2.4731 2.00000 136 -2.4401 2.00000 137 -2.4040 2.00000 138 -2.4014 2.00000 139 -2.3648 2.00000 140 -2.3479 2.00000 141 -2.2968 2.00000 142 -2.2404 2.00000 143 -2.1658 2.00000 144 -2.1442 2.00000 145 -2.0781 2.00000 146 -2.0150 2.00000 147 -1.8897 2.00000 148 -1.8414 2.00000 149 -1.7846 2.00000 150 -1.7791 2.00000 151 -1.7414 2.00000 152 -1.7293 2.00000 153 -1.7170 2.00000 154 -1.7037 2.00000 155 -1.7029 2.00000 156 -1.6912 2.00000 157 -1.6875 2.00000 158 -1.6695 2.00000 159 -1.6305 2.00000 160 -1.5957 2.00000 161 4.9645 0.00000 162 5.1113 0.00000 163 5.4019 0.00000 164 5.7521 0.00000 165 6.2180 0.00000 166 6.3008 0.00000 167 6.4019 0.00000 168 6.5395 0.00000 169 6.6890 0.00000 170 6.7346 0.00000 171 6.8614 0.00000 172 7.0025 0.00000 173 7.0514 0.00000 174 7.1113 0.00000 175 7.1737 0.00000 176 7.2857 0.00000 177 7.3472 0.00000 178 7.3734 0.00000 179 7.4115 0.00000 180 7.4746 0.00000 181 7.4944 0.00000 182 7.5770 0.00000 183 7.6353 0.00000 184 7.6862 0.00000 185 7.7586 0.00000 186 7.7682 0.00000 187 7.8486 0.00000 188 7.9426 0.00000 189 8.0705 0.00000 190 8.1359 0.00000 191 8.1804 0.00000 192 8.2193 0.00000 193 8.3156 0.00000 194 8.4095 0.00000 195 8.4812 0.00000 196 8.5330 0.00000 197 8.6257 0.00000 198 8.7372 0.00000 199 8.7786 0.00000 200 8.8168 0.00000 201 9.0609 0.00000 202 9.1404 0.00000 203 9.1729 0.00000 204 9.3426 0.00000 205 9.5021 0.00000 206 9.5183 0.00000 207 9.6491 0.00000 208 9.6644 0.00000 209 9.8042 0.00000 210 9.8421 0.00000 211 9.9472 0.00000 212 9.9938 0.00000 213 10.0611 0.00000 214 10.1736 0.00000 215 10.2133 0.00000 216 10.2791 0.00000 217 10.3532 0.00000 218 10.4173 0.00000 219 10.4565 0.00000 220 10.4880 0.00000 221 10.6027 0.00000 222 10.6754 0.00000 223 10.7095 0.00000 224 10.8292 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1252 2.00000 2 -24.1246 2.00000 3 -24.1242 2.00000 4 -24.1235 2.00000 5 -20.5752 2.00000 6 -20.5747 2.00000 7 -20.5464 2.00000 8 -20.5454 2.00000 9 -20.3549 2.00000 10 -20.3392 2.00000 11 -20.3267 2.00000 12 -20.3040 2.00000 13 -20.3033 2.00000 14 -20.2880 2.00000 15 -20.2538 2.00000 16 -20.2529 2.00000 17 -20.2493 2.00000 18 -20.2373 2.00000 19 -20.1562 2.00000 20 -20.1491 2.00000 21 -20.1430 2.00000 22 -20.1368 2.00000 23 -20.1074 2.00000 24 -20.0936 2.00000 25 -20.0888 2.00000 26 -20.0228 2.00000 27 -20.0115 2.00000 28 -19.9744 2.00000 29 -19.8816 2.00000 30 -19.8557 2.00000 31 -19.8274 2.00000 32 -19.8045 2.00000 33 -19.7366 2.00000 34 -19.7342 2.00000 35 -19.7116 2.00000 36 -19.7034 2.00000 37 -19.5664 2.00000 38 -19.5610 2.00000 39 -19.5477 2.00000 40 -19.5438 2.00000 41 -10.2398 2.00000 42 -10.2123 2.00000 43 -10.1278 2.00000 44 -10.0957 2.00000 45 -8.6873 2.00000 46 -8.6468 2.00000 47 -8.6459 2.00000 48 -8.6404 2.00000 49 -8.5779 2.00000 50 -8.5306 2.00000 51 -8.5186 2.00000 52 -8.4594 2.00000 53 -8.4533 2.00000 54 -8.4306 2.00000 55 -8.3831 2.00000 56 -8.3823 2.00000 57 -8.3158 2.00000 58 -8.2877 2.00000 59 -8.2287 2.00000 60 -8.2221 2.00000 61 -8.2206 2.00000 62 -8.1164 2.00000 63 -8.0414 2.00000 64 -8.0246 2.00000 65 -7.8365 2.00000 66 -7.7788 2.00000 67 -7.7325 2.00000 68 -7.7064 2.00000 69 -7.2238 2.00000 70 -7.2071 2.00000 71 -7.2062 2.00000 72 -7.1623 2.00000 73 -7.1193 2.00000 74 -7.0849 2.00000 75 -6.9298 2.00000 76 -6.9202 2.00000 77 -6.6002 2.00000 78 -6.5765 2.00000 79 -6.5054 2.00000 80 -6.4900 2.00000 81 -6.2124 2.00000 82 -6.1988 2.00000 83 -6.0808 2.00000 84 -6.0806 2.00000 85 -5.3843 2.00000 86 -5.3727 2.00000 87 -5.3222 2.00000 88 -5.3196 2.00000 89 -5.1838 2.00000 90 -5.1749 2.00000 91 -5.1628 2.00000 92 -5.0934 2.00000 93 -5.0813 2.00000 94 -5.0553 2.00000 95 -4.9782 2.00000 96 -4.9596 2.00000 97 -4.8946 2.00000 98 -4.8788 2.00000 99 -4.7693 2.00000 100 -4.7304 2.00000 101 -4.6234 2.00000 102 -4.4573 2.00000 103 -4.4283 2.00000 104 -4.3669 2.00000 105 -4.0052 2.00000 106 -3.9555 2.00000 107 -3.9285 2.00000 108 -3.8800 2.00000 109 -3.8138 2.00000 110 -3.7671 2.00000 111 -3.7322 2.00000 112 -3.7038 2.00000 113 -3.6098 2.00000 114 -3.5892 2.00000 115 -3.5425 2.00000 116 -3.5256 2.00000 117 -3.5187 2.00000 118 -3.5184 2.00000 119 -3.5027 2.00000 120 -3.4999 2.00000 121 -3.3893 2.00000 122 -3.3673 2.00000 123 -3.3498 2.00000 124 -3.3488 2.00000 125 -3.1583 2.00000 126 -3.1541 2.00000 127 -2.8688 2.00000 128 -2.8672 2.00000 129 -2.7296 2.00000 130 -2.6940 2.00000 131 -2.6865 2.00000 132 -2.6145 2.00000 133 -2.5972 2.00000 134 -2.5813 2.00000 135 -2.5062 2.00000 136 -2.4602 2.00000 137 -2.4169 2.00000 138 -2.4047 2.00000 139 -2.3848 2.00000 140 -2.3555 2.00000 141 -2.3524 2.00000 142 -2.3304 2.00000 143 -2.1575 2.00000 144 -2.1216 2.00000 145 -2.0756 2.00000 146 -2.0339 2.00000 147 -1.8753 2.00000 148 -1.8587 2.00000 149 -1.8094 2.00000 150 -1.7510 2.00000 151 -1.7447 2.00000 152 -1.7262 2.00000 153 -1.7092 2.00000 154 -1.6944 2.00000 155 -1.6920 2.00000 156 -1.6884 2.00000 157 -1.6779 2.00000 158 -1.6649 2.00000 159 -1.6506 2.00000 160 -1.6231 2.00000 161 5.7469 0.00000 162 5.7666 0.00000 163 5.9239 0.00000 164 5.9341 0.00000 165 6.1008 0.00000 166 6.2301 0.00000 167 6.2693 0.00000 168 6.4590 0.00000 169 6.5801 0.00000 170 6.7029 0.00000 171 6.8076 0.00000 172 6.8245 0.00000 173 6.9607 0.00000 174 7.0319 0.00000 175 7.0955 0.00000 176 7.1363 0.00000 177 7.2393 0.00000 178 7.3611 0.00000 179 7.3902 0.00000 180 7.4024 0.00000 181 7.4165 0.00000 182 7.4179 0.00000 183 7.5626 0.00000 184 7.6364 0.00000 185 7.6368 0.00000 186 7.6871 0.00000 187 7.7256 0.00000 188 7.8067 0.00000 189 7.8125 0.00000 190 7.9439 0.00000 191 7.9455 0.00000 192 8.1042 0.00000 193 8.1798 0.00000 194 8.3455 0.00000 195 8.4189 0.00000 196 8.4342 0.00000 197 8.4677 0.00000 198 8.5916 0.00000 199 8.7050 0.00000 200 8.7366 0.00000 201 8.8249 0.00000 202 9.1046 0.00000 203 9.1731 0.00000 204 9.4508 0.00000 205 9.4620 0.00000 206 9.4656 0.00000 207 9.7958 0.00000 208 9.8129 0.00000 209 9.9104 0.00000 210 9.9253 0.00000 211 9.9494 0.00000 212 10.0360 0.00000 213 10.2280 0.00000 214 10.2573 0.00000 215 10.3598 0.00000 216 10.3740 0.00000 217 10.4132 0.00000 218 10.5905 0.00000 219 10.6001 0.00000 220 10.6766 0.00000 221 10.7258 0.00000 222 10.8071 0.00000 223 10.8741 0.00000 224 11.0181 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1279 2.00000 2 -24.1274 2.00000 3 -24.1266 2.00000 4 -24.1256 2.00000 5 -20.6052 2.00000 6 -20.6033 2.00000 7 -20.5085 2.00000 8 -20.4988 2.00000 9 -20.3881 2.00000 10 -20.3779 2.00000 11 -20.3582 2.00000 12 -20.3326 2.00000 13 -20.3130 2.00000 14 -20.2951 2.00000 15 -20.2427 2.00000 16 -20.2199 2.00000 17 -20.1977 2.00000 18 -20.1813 2.00000 19 -20.1573 2.00000 20 -20.1506 2.00000 21 -20.1430 2.00000 22 -20.1117 2.00000 23 -20.1015 2.00000 24 -20.0933 2.00000 25 -20.0325 2.00000 26 -20.0249 2.00000 27 -19.9884 2.00000 28 -19.9842 2.00000 29 -19.8318 2.00000 30 -19.8252 2.00000 31 -19.8222 2.00000 32 -19.7828 2.00000 33 -19.7781 2.00000 34 -19.7533 2.00000 35 -19.7477 2.00000 36 -19.7177 2.00000 37 -19.6077 2.00000 38 -19.5979 2.00000 39 -19.5646 2.00000 40 -19.5500 2.00000 41 -10.2282 2.00000 42 -10.1627 2.00000 43 -10.1503 2.00000 44 -10.0778 2.00000 45 -8.7463 2.00000 46 -8.6869 2.00000 47 -8.6748 2.00000 48 -8.6133 2.00000 49 -8.5817 2.00000 50 -8.5663 2.00000 51 -8.5094 2.00000 52 -8.4970 2.00000 53 -8.4849 2.00000 54 -8.4541 2.00000 55 -8.4195 2.00000 56 -8.3584 2.00000 57 -8.3244 2.00000 58 -8.2978 2.00000 59 -8.2511 2.00000 60 -8.2262 2.00000 61 -8.2136 2.00000 62 -8.1990 2.00000 63 -8.1492 2.00000 64 -8.1123 2.00000 65 -7.9246 2.00000 66 -7.8912 2.00000 67 -7.7891 2.00000 68 -7.7321 2.00000 69 -7.1600 2.00000 70 -7.0998 2.00000 71 -7.0425 2.00000 72 -6.9745 2.00000 73 -6.9564 2.00000 74 -6.9230 2.00000 75 -6.9048 2.00000 76 -6.8233 2.00000 77 -6.7198 2.00000 78 -6.6364 2.00000 79 -6.6050 2.00000 80 -6.5335 2.00000 81 -6.2744 2.00000 82 -6.2709 2.00000 83 -6.1089 2.00000 84 -6.1061 2.00000 85 -5.4580 2.00000 86 -5.4352 2.00000 87 -5.3698 2.00000 88 -5.2402 2.00000 89 -5.1561 2.00000 90 -5.1500 2.00000 91 -5.0466 2.00000 92 -5.0215 2.00000 93 -4.9538 2.00000 94 -4.9220 2.00000 95 -4.8546 2.00000 96 -4.8201 2.00000 97 -4.7760 2.00000 98 -4.7205 2.00000 99 -4.6982 2.00000 100 -4.6515 2.00000 101 -4.5332 2.00000 102 -4.5237 2.00000 103 -4.4970 2.00000 104 -4.4302 2.00000 105 -4.0063 2.00000 106 -3.9979 2.00000 107 -3.9327 2.00000 108 -3.9156 2.00000 109 -3.8594 2.00000 110 -3.8275 2.00000 111 -3.8005 2.00000 112 -3.7722 2.00000 113 -3.7317 2.00000 114 -3.6017 2.00000 115 -3.5959 2.00000 116 -3.5442 2.00000 117 -3.5284 2.00000 118 -3.5198 2.00000 119 -3.4818 2.00000 120 -3.4618 2.00000 121 -3.4206 2.00000 122 -3.3943 2.00000 123 -3.3670 2.00000 124 -3.3643 2.00000 125 -3.2105 2.00000 126 -3.1960 2.00000 127 -2.9045 2.00000 128 -2.8948 2.00000 129 -2.8215 2.00000 130 -2.7476 2.00000 131 -2.6790 2.00000 132 -2.6375 2.00000 133 -2.6199 2.00000 134 -2.4574 2.00000 135 -2.4448 2.00000 136 -2.4283 2.00000 137 -2.4021 2.00000 138 -2.3923 2.00000 139 -2.3660 2.00000 140 -2.3316 2.00000 141 -2.3131 2.00000 142 -2.2426 2.00000 143 -2.1616 2.00000 144 -2.1491 2.00000 145 -2.0783 2.00000 146 -2.0116 2.00000 147 -1.9119 2.00000 148 -1.8483 2.00000 149 -1.8023 2.00000 150 -1.7877 2.00000 151 -1.7582 2.00000 152 -1.7407 2.00000 153 -1.7315 2.00000 154 -1.7172 2.00000 155 -1.7057 2.00000 156 -1.6910 2.00000 157 -1.6532 2.00000 158 -1.6404 2.00000 159 -1.6205 2.00000 160 -1.5803 2.00000 161 5.2104 0.00000 162 5.3469 0.00000 163 5.5706 0.00000 164 5.8489 0.00000 165 5.9449 0.00000 166 6.0500 0.00000 167 6.1825 0.00000 168 6.4352 0.00000 169 6.5988 0.00000 170 6.6609 0.00000 171 6.7567 0.00000 172 7.0319 0.00000 173 7.1091 0.00000 174 7.1213 0.00000 175 7.2552 0.00000 176 7.2640 0.00000 177 7.3242 0.00000 178 7.3664 0.00000 179 7.4648 0.00000 180 7.4821 0.00000 181 7.5067 0.00000 182 7.5694 0.00000 183 7.6261 0.00000 184 7.6895 0.00000 185 7.7809 0.00000 186 7.8303 0.00000 187 7.9179 0.00000 188 7.9383 0.00000 189 8.0480 0.00000 190 8.1188 0.00000 191 8.2004 0.00000 192 8.2654 0.00000 193 8.3828 0.00000 194 8.4459 0.00000 195 8.5711 0.00000 196 8.6582 0.00000 197 8.7164 0.00000 198 8.8316 0.00000 199 8.8885 0.00000 200 9.0014 0.00000 201 9.1422 0.00000 202 9.2367 0.00000 203 9.2835 0.00000 204 9.3293 0.00000 205 9.4036 0.00000 206 9.4915 0.00000 207 9.6044 0.00000 208 9.6888 0.00000 209 9.7516 0.00000 210 9.8531 0.00000 211 9.8733 0.00000 212 9.8864 0.00000 213 9.9799 0.00000 214 10.1075 0.00000 215 10.2633 0.00000 216 10.2948 0.00000 217 10.3554 0.00000 218 10.4247 0.00000 219 10.4307 0.00000 220 10.4748 0.00000 221 10.5600 0.00000 222 10.6648 0.00000 223 10.7037 0.00000 224 10.7435 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.994 9.587 0.000 0.000 -0.000 0.000 0.000 -0.000 9.587 30.513 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 7.071 0.001 -0.000 10.441 0.001 -0.001 0.000 0.000 0.001 7.071 0.001 0.001 10.441 0.001 -0.000 -0.000 -0.000 0.001 7.072 -0.001 0.001 10.442 0.000 0.000 10.441 0.001 -0.001 14.556 0.002 -0.001 0.000 0.000 0.001 10.441 0.001 0.002 14.556 0.002 -0.000 -0.000 -0.001 0.001 10.442 -0.001 0.002 14.558 -0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.930 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.001 0.006 -0.001 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.113 -0.001 0.002 -0.013 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.113 0.001 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.001 0.111 -0.000 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.013 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.004 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.013 0.006 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.016 -0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2813088 Edisp (eV): -5.74099 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 455.84631 455.84631 455.84631 Ewald -3640.44271 -3100.33403 -3735.94745 -0.00000 0.00000 1026.73999 Hartree 2591.75674 2832.25167 2609.20362 -0.00001 -0.00002 421.78568 E(xc) -1474.49585 -1472.09401 -1475.13514 0.00025 0.00004 3.52517 Local -3443.35566 -4149.32668 -3402.56141 0.00303 -0.00002 -1288.26314 n-local -850.84998 -853.14816 -853.32668 -0.00038 0.00048 3.48752 augment 214.79584 210.16881 217.06287 -0.00072 0.00003 -10.26654 Kinetic 6155.08970 6086.62492 6192.51182 0.00016 0.00009 -156.75861 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.90729 -7.79099 -8.09265 0.00000 0.00000 0.20577 ------------------------------------------------------------------------------------- Total 0.43710 2.19784 -0.43872 0.00000 0.00000 0.45583 in kB 0.80848 4.06519 -0.81146 0.00000 0.00000 0.84313 external pressure = 1.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 866.22 direct lattice vectors reciprocal lattice vectors 10.036981430 0.000000000 -0.024947625 0.099670572 -0.139207818 0.015700270 5.018490715 3.591752293 -0.012473812 0.000000000 0.278415636 0.000000000 -3.786401726 0.000000000 24.037346339 0.000103445 0.000000000 0.041618225 length of vectors 10.037012435 6.171392808 24.333739069 0.171928875 0.278415636 0.041618353 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.194E-12 -.148E-13 0.237E-12 -.131E-12 0.360E-13 -.245E-12 -.215E-27 0.000E+00 -.505E-28 0.113E-12 0.115E-12 0.284E-11 -.174E-13 0.138E-13 0.126E-12 -.173E-12 -.134E-13 0.188E-12 0.139E-27 0.000E+00 0.505E-28 0.215E-12 0.116E-12 -.223E-11 0.503E-05 -.378E+01 0.125E-05 0.921E-12 0.327E+01 -.158E-11 0.285E-16 0.650E+00 -.559E-19 -.234E-06 0.322E-02 -.952E-06 -.503E-05 0.378E+01 -.125E-05 -.961E-12 -.327E+01 0.151E-11 -.163E-16 -.650E+00 0.115E-18 0.234E-06 -.322E-02 0.952E-06 -.137E+02 -.300E+01 -.189E+02 0.140E+02 0.261E+01 0.195E+02 -.459E+00 0.421E+00 -.579E+00 -.381E-03 -.432E-02 0.168E-01 0.137E+02 -.300E+01 0.189E+02 -.140E+02 0.261E+01 -.195E+02 0.459E+00 0.421E+00 0.579E+00 0.381E-03 -.432E-02 -.168E-01 0.137E+02 0.300E+01 0.189E+02 -.140E+02 -.261E+01 -.195E+02 0.459E+00 -.421E+00 0.579E+00 0.381E-03 0.432E-02 -.168E-01 -.137E+02 0.300E+01 -.189E+02 0.140E+02 -.261E+01 0.195E+02 -.459E+00 -.421E+00 -.579E+00 -.381E-03 0.432E-02 0.168E-01 0.143E+03 -.158E+03 -.601E+02 -.171E+03 0.187E+03 0.699E+02 0.283E+02 -.289E+02 -.997E+01 -.408E-01 0.302E-01 0.360E-01 -.143E+03 -.158E+03 0.601E+02 0.171E+03 0.187E+03 -.699E+02 -.283E+02 -.289E+02 0.997E+01 0.408E-01 0.302E-01 -.360E-01 -.143E+03 0.158E+03 0.601E+02 0.171E+03 -.187E+03 -.699E+02 -.283E+02 0.289E+02 0.997E+01 0.408E-01 -.302E-01 -.360E-01 0.143E+03 0.158E+03 -.601E+02 -.171E+03 -.187E+03 0.699E+02 0.283E+02 0.289E+02 -.997E+01 -.408E-01 -.302E-01 0.360E-01 -.162E+03 0.649E+01 -.169E+03 0.192E+03 -.736E+01 0.201E+03 -.299E+02 0.842E+00 -.314E+02 0.342E-01 -.107E-01 0.365E-01 0.162E+03 0.649E+01 0.169E+03 -.192E+03 -.736E+01 -.201E+03 0.299E+02 0.842E+00 0.314E+02 -.342E-01 -.107E-01 -.365E-01 0.162E+03 -.649E+01 0.169E+03 -.192E+03 0.736E+01 -.201E+03 0.299E+02 -.842E+00 0.314E+02 -.342E-01 0.107E-01 -.365E-01 -.162E+03 -.649E+01 -.169E+03 0.192E+03 0.736E+01 0.201E+03 -.299E+02 -.842E+00 -.314E+02 0.342E-01 0.107E-01 0.365E-01 -.110E+03 -.600E+02 0.203E+03 0.127E+03 0.689E+02 -.241E+03 -.166E+02 -.892E+01 0.380E+02 0.304E-01 0.344E-02 -.223E-01 0.110E+03 -.600E+02 -.203E+03 -.127E+03 0.689E+02 0.241E+03 0.166E+02 -.892E+01 -.380E+02 -.304E-01 0.344E-02 0.223E-01 0.110E+03 0.600E+02 -.203E+03 -.127E+03 -.689E+02 0.241E+03 0.166E+02 0.892E+01 -.380E+02 -.304E-01 -.344E-02 0.223E-01 -.110E+03 0.600E+02 0.203E+03 0.127E+03 -.689E+02 -.241E+03 -.166E+02 0.892E+01 0.380E+02 0.304E-01 -.344E-02 -.223E-01 0.103E+03 0.214E+03 -.134E+02 -.123E+03 -.252E+03 0.120E+02 0.204E+02 0.375E+02 0.122E+01 -.270E-01 -.475E-01 0.251E-01 -.103E+03 0.214E+03 0.134E+02 0.123E+03 -.252E+03 -.120E+02 -.204E+02 0.375E+02 -.122E+01 0.270E-01 -.475E-01 -.251E-01 -.103E+03 -.214E+03 0.134E+02 0.123E+03 0.252E+03 -.120E+02 -.204E+02 -.375E+02 -.122E+01 0.270E-01 0.475E-01 -.251E-01 0.103E+03 -.214E+03 -.134E+02 -.123E+03 0.252E+03 0.120E+02 0.204E+02 -.375E+02 0.122E+01 -.270E-01 0.475E-01 0.251E-01 -.320E+02 -.307E+02 0.384E+02 0.380E+02 0.193E+02 -.710E+02 -.592E+01 0.114E+02 0.325E+02 -.120E-01 -.582E-04 0.280E-01 0.320E+02 -.307E+02 -.384E+02 -.380E+02 0.193E+02 0.710E+02 0.592E+01 0.114E+02 -.325E+02 0.120E-01 -.599E-04 -.280E-01 0.320E+02 0.307E+02 -.384E+02 -.380E+02 -.193E+02 0.710E+02 0.592E+01 -.114E+02 -.325E+02 0.120E-01 0.582E-04 -.280E-01 -.320E+02 0.307E+02 0.384E+02 0.380E+02 -.193E+02 -.710E+02 -.592E+01 -.114E+02 0.325E+02 -.120E-01 0.599E-04 0.280E-01 0.404E+02 -.254E+02 -.707E+01 -.536E+02 0.563E+02 -.325E+01 0.132E+02 -.307E+02 0.103E+02 0.396E-02 -.128E-01 0.263E-01 -.404E+02 -.254E+02 0.707E+01 0.536E+02 0.563E+02 0.325E+01 -.132E+02 -.307E+02 -.103E+02 -.396E-02 -.128E-01 -.263E-01 -.404E+02 0.254E+02 0.707E+01 0.536E+02 -.563E+02 0.325E+01 -.132E+02 0.307E+02 -.103E+02 -.396E-02 0.128E-01 -.263E-01 0.404E+02 0.254E+02 -.707E+01 -.536E+02 -.563E+02 -.325E+01 0.132E+02 0.307E+02 0.103E+02 0.396E-02 0.128E-01 0.263E-01 0.136E+00 0.468E+02 -.298E+02 0.300E+02 -.644E+02 0.292E+02 -.301E+02 0.177E+02 0.740E+00 -.283E-03 0.643E-02 0.128E-01 -.136E+00 0.468E+02 0.298E+02 -.300E+02 -.644E+02 -.292E+02 0.301E+02 0.177E+02 -.740E+00 0.283E-03 0.643E-02 -.128E-01 -.136E+00 -.468E+02 0.298E+02 -.300E+02 0.644E+02 -.292E+02 0.301E+02 -.177E+02 -.740E+00 0.283E-03 -.643E-02 -.128E-01 0.136E+00 -.468E+02 -.298E+02 0.300E+02 0.644E+02 0.292E+02 -.301E+02 -.177E+02 0.740E+00 -.283E-03 -.643E-02 0.128E-01 0.383E+01 -.165E+01 0.504E+02 -.118E+01 -.591E+01 -.858E+02 -.258E+01 0.759E+01 0.356E+02 0.242E-01 -.856E-02 0.843E-02 -.383E+01 -.165E+01 -.504E+02 0.118E+01 -.591E+01 0.858E+02 0.258E+01 0.759E+01 -.356E+02 -.242E-01 -.856E-02 -.844E-02 -.383E+01 0.165E+01 -.504E+02 0.118E+01 0.591E+01 0.858E+02 0.258E+01 -.759E+01 -.356E+02 -.242E-01 0.856E-02 -.843E-02 0.383E+01 0.165E+01 0.504E+02 -.118E+01 0.591E+01 -.858E+02 -.258E+01 -.759E+01 0.356E+02 0.242E-01 0.856E-02 0.844E-02 0.633E+01 -.224E+02 -.577E+01 0.876E+01 0.522E+02 0.607E+01 -.153E+02 -.295E+02 -.447E+00 0.998E-04 -.259E-02 0.879E-02 -.633E+01 -.224E+02 0.577E+01 -.876E+01 0.522E+02 -.607E+01 0.153E+02 -.295E+02 0.447E+00 -.101E-03 -.259E-02 -.880E-02 -.633E+01 0.224E+02 0.577E+01 -.876E+01 -.522E+02 -.607E+01 0.153E+02 0.295E+02 0.447E+00 -.998E-04 0.259E-02 -.879E-02 0.633E+01 0.224E+02 -.577E+01 0.876E+01 -.522E+02 0.607E+01 -.153E+02 0.295E+02 -.447E+00 0.101E-03 0.259E-02 0.880E-02 0.128E+02 -.976E+01 -.120E+02 -.101E+02 0.113E+02 0.454E+02 -.273E+01 -.157E+01 -.336E+02 0.866E-02 0.602E-02 -.408E-02 -.128E+02 -.976E+01 0.120E+02 0.101E+02 0.113E+02 -.454E+02 0.273E+01 -.157E+01 0.336E+02 -.866E-02 0.602E-02 0.408E-02 -.128E+02 0.976E+01 0.120E+02 0.101E+02 -.113E+02 -.454E+02 0.273E+01 0.157E+01 0.336E+02 -.866E-02 -.602E-02 0.408E-02 0.128E+02 0.976E+01 -.120E+02 -.101E+02 -.113E+02 0.454E+02 -.273E+01 0.157E+01 -.336E+02 0.866E-02 -.602E-02 -.408E-02 -.309E+02 0.265E+01 -.469E+02 0.353E+02 -.459E+01 0.532E+02 -.440E+01 0.208E+01 -.623E+01 -.126E-02 0.159E-03 0.679E-02 0.309E+02 0.265E+01 0.469E+02 -.353E+02 -.459E+01 -.532E+02 0.440E+01 0.208E+01 0.623E+01 0.126E-02 0.159E-03 -.679E-02 0.309E+02 -.265E+01 0.469E+02 -.353E+02 0.459E+01 -.532E+02 0.440E+01 -.208E+01 0.623E+01 0.126E-02 -.159E-03 -.679E-02 -.309E+02 -.265E+01 -.469E+02 0.353E+02 0.459E+01 0.532E+02 -.440E+01 -.208E+01 -.623E+01 -.126E-02 -.159E-03 0.679E-02 0.235E+02 -.492E+02 -.787E+01 -.283E+02 0.553E+02 0.953E+01 0.482E+01 -.602E+01 -.153E+01 -.219E-02 0.148E-02 0.450E-02 -.235E+02 -.492E+02 0.787E+01 0.283E+02 0.553E+02 -.953E+01 -.482E+01 -.602E+01 0.153E+01 0.219E-02 0.148E-02 -.450E-02 -.235E+02 0.492E+02 0.787E+01 0.283E+02 -.553E+02 -.953E+01 -.482E+01 0.602E+01 0.153E+01 0.219E-02 -.148E-02 -.450E-02 0.235E+02 0.492E+02 -.787E+01 -.283E+02 -.553E+02 0.953E+01 0.482E+01 0.602E+01 -.153E+01 -.219E-02 -.148E-02 0.450E-02 0.270E+02 0.464E+02 0.658E+01 -.311E+02 -.533E+02 -.696E+01 0.399E+01 0.675E+01 0.431E+00 0.847E-03 -.161E-02 0.419E-02 -.270E+02 0.464E+02 -.658E+01 0.311E+02 -.533E+02 0.696E+01 -.399E+01 0.675E+01 -.431E+00 -.847E-03 -.161E-02 -.419E-02 -.270E+02 -.464E+02 -.658E+01 0.311E+02 0.533E+02 0.696E+01 -.399E+01 -.675E+01 -.431E+00 -.847E-03 0.161E-02 -.419E-02 0.270E+02 -.464E+02 0.658E+01 -.311E+02 0.533E+02 -.696E+01 0.399E+01 -.675E+01 0.431E+00 0.847E-03 0.161E-02 0.419E-02 -.387E+02 0.142E+02 -.350E+02 0.454E+02 -.154E+02 0.394E+02 -.666E+01 0.974E+00 -.428E+01 0.108E-02 -.173E-02 0.475E-02 0.387E+02 0.142E+02 0.350E+02 -.454E+02 -.154E+02 -.394E+02 0.666E+01 0.974E+00 0.428E+01 -.108E-02 -.173E-02 -.475E-02 0.387E+02 -.142E+02 0.350E+02 -.454E+02 0.154E+02 -.394E+02 0.666E+01 -.974E+00 0.428E+01 -.108E-02 0.173E-02 -.475E-02 -.387E+02 -.142E+02 -.350E+02 0.454E+02 0.154E+02 0.394E+02 -.666E+01 -.974E+00 -.428E+01 0.108E-02 0.173E-02 0.475E-02 0.210E+02 -.292E+02 -.434E+02 -.230E+02 0.342E+02 0.493E+02 0.191E+01 -.510E+01 -.591E+01 -.551E-03 -.229E-03 0.589E-02 -.210E+02 -.292E+02 0.434E+02 0.230E+02 0.342E+02 -.493E+02 -.191E+01 -.510E+01 0.591E+01 0.551E-03 -.229E-03 -.589E-02 -.210E+02 0.292E+02 0.434E+02 0.230E+02 -.342E+02 -.493E+02 -.191E+01 0.510E+01 0.591E+01 0.551E-03 0.229E-03 -.589E-02 0.210E+02 0.292E+02 -.434E+02 -.230E+02 -.342E+02 0.493E+02 0.191E+01 0.510E+01 -.591E+01 -.551E-03 0.229E-03 0.589E-02 0.553E+02 0.162E+02 0.279E+02 -.618E+02 -.176E+02 -.331E+02 0.629E+01 0.141E+01 0.518E+01 -.105E-02 0.426E-03 -.554E-03 -.553E+02 0.162E+02 -.279E+02 0.618E+02 -.176E+02 0.331E+02 -.629E+01 0.141E+01 -.518E+01 0.105E-02 0.426E-03 0.554E-03 -.553E+02 -.162E+02 -.279E+02 0.618E+02 0.176E+02 0.331E+02 -.629E+01 -.141E+01 -.518E+01 0.105E-02 -.426E-03 0.554E-03 0.553E+02 -.162E+02 0.279E+02 -.618E+02 0.176E+02 -.331E+02 0.629E+01 -.141E+01 0.518E+01 -.105E-02 -.426E-03 -.554E-03 0.342E+02 0.275E+02 -.385E+02 -.391E+02 -.304E+02 0.439E+02 0.488E+01 0.305E+01 -.535E+01 0.377E-03 0.623E-03 0.241E-02 -.342E+02 0.275E+02 0.385E+02 0.391E+02 -.304E+02 -.439E+02 -.488E+01 0.305E+01 0.535E+01 -.377E-03 0.623E-03 -.241E-02 -.342E+02 -.275E+02 0.385E+02 0.391E+02 0.304E+02 -.439E+02 -.488E+01 -.305E+01 0.535E+01 -.377E-03 -.623E-03 -.241E-02 0.342E+02 -.275E+02 -.385E+02 -.391E+02 0.304E+02 0.439E+02 0.488E+01 -.305E+01 -.535E+01 0.377E-03 -.623E-03 0.241E-02 -.222E+02 -.423E+02 -.182E+02 0.254E+02 0.480E+02 0.215E+02 -.343E+01 -.568E+01 -.328E+01 0.183E-02 -.151E-02 0.531E-03 0.222E+02 -.423E+02 0.182E+02 -.254E+02 0.480E+02 -.215E+02 0.343E+01 -.568E+01 0.328E+01 -.183E-02 -.151E-02 -.531E-03 0.222E+02 0.423E+02 0.182E+02 -.254E+02 -.480E+02 -.215E+02 0.343E+01 0.568E+01 0.328E+01 -.183E-02 0.151E-02 -.531E-03 -.222E+02 0.423E+02 -.182E+02 0.254E+02 -.480E+02 0.215E+02 -.343E+01 0.568E+01 -.328E+01 0.183E-02 0.151E-02 0.531E-03 -.143E+02 0.480E+02 -.236E+02 0.172E+02 -.548E+02 0.274E+02 -.297E+01 0.646E+01 -.372E+01 -.388E-03 -.307E-03 0.972E-03 0.143E+02 0.480E+02 0.236E+02 -.172E+02 -.548E+02 -.274E+02 0.297E+01 0.646E+01 0.372E+01 0.388E-03 -.307E-03 -.973E-03 0.143E+02 -.480E+02 0.236E+02 -.172E+02 0.548E+02 -.274E+02 0.297E+01 -.646E+01 0.372E+01 0.388E-03 0.307E-03 -.972E-03 -.143E+02 -.480E+02 -.236E+02 0.172E+02 0.548E+02 0.274E+02 -.297E+01 -.646E+01 -.372E+01 -.388E-03 0.307E-03 0.973E-03 0.611E+02 0.109E+02 0.202E+02 -.685E+02 -.124E+02 -.232E+02 0.740E+01 0.135E+01 0.293E+01 0.104E-03 0.644E-03 0.281E-02 -.611E+02 0.109E+02 -.202E+02 0.685E+02 -.124E+02 0.232E+02 -.740E+01 0.135E+01 -.293E+01 -.104E-03 0.644E-03 -.281E-02 -.611E+02 -.109E+02 -.202E+02 0.685E+02 0.124E+02 0.232E+02 -.740E+01 -.135E+01 -.293E+01 -.104E-03 -.644E-03 -.281E-02 0.611E+02 -.109E+02 0.202E+02 -.685E+02 0.124E+02 -.232E+02 0.740E+01 -.135E+01 0.293E+01 0.104E-03 -.644E-03 0.281E-02 0.957E+01 0.414E+02 0.366E+02 -.108E+02 -.482E+02 -.407E+02 0.117E+01 0.679E+01 0.404E+01 -.201E-04 0.396E-03 0.108E-02 -.957E+01 0.414E+02 -.366E+02 0.108E+02 -.482E+02 0.407E+02 -.117E+01 0.679E+01 -.404E+01 0.201E-04 0.395E-03 -.108E-02 -.957E+01 -.414E+02 -.366E+02 0.108E+02 0.482E+02 0.407E+02 -.117E+01 -.679E+01 -.404E+01 0.201E-04 -.396E-03 -.108E-02 0.957E+01 -.414E+02 0.366E+02 -.108E+02 0.482E+02 -.407E+02 0.117E+01 -.679E+01 0.404E+01 -.201E-04 -.395E-03 0.108E-02 0.759E+01 -.409E+02 0.385E+02 -.832E+01 0.474E+02 -.433E+02 0.713E+00 -.646E+01 0.467E+01 0.866E-03 0.119E-02 0.106E-02 -.759E+01 -.409E+02 -.385E+02 0.832E+01 0.474E+02 0.433E+02 -.713E+00 -.646E+01 -.467E+01 -.866E-03 0.119E-02 -.106E-02 -.759E+01 0.409E+02 -.385E+02 0.832E+01 -.474E+02 0.433E+02 -.713E+00 0.646E+01 -.467E+01 -.866E-03 -.119E-02 -.106E-02 0.759E+01 0.409E+02 0.385E+02 -.832E+01 -.474E+02 -.433E+02 0.713E+00 0.646E+01 0.467E+01 0.866E-03 -.119E-02 0.106E-02 ----------------------------------------------------------------------------------------------- -.355E-10 -.903E-11 0.166E-09 0.799E-13 0.924E-13 0.831E-12 0.888E-14 -.195E-13 -.151E-13 0.380E-11 -.234E-12 -.770E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 -1.89320 0.00000 12.01867 -0.000000 0.000000 -0.000000 4.07189 3.15801 5.99686 -0.000000 0.131294 -0.000000 7.19718 0.43375 18.00306 0.000000 -0.131294 -0.000000 8.26742 3.21138 2.93853 -0.140402 0.029601 -0.002134 9.91334 3.21138 9.03025 0.140402 0.029601 0.002134 3.00165 0.38038 21.06139 0.140402 -0.029601 0.002134 1.35573 0.38038 14.96968 -0.140402 -0.029601 -0.002134 2.24744 0.68040 3.27673 -0.124781 0.205043 -0.089464 5.89634 0.68040 8.71699 0.124781 0.205043 0.089464 9.02163 2.91135 20.72319 0.124781 -0.205043 0.089464 5.37273 2.91135 15.28293 -0.124781 -0.205043 -0.089464 9.28992 3.16018 4.00475 0.244135 -0.034712 0.101449 8.89084 3.16018 7.96403 -0.244135 -0.034712 -0.101449 1.97915 0.43157 19.99518 -0.244135 0.034712 -0.101449 2.37823 0.43157 16.03590 0.244135 0.034712 0.101449 8.89619 3.52431 1.61157 0.037361 0.018291 0.019953 9.28457 3.52431 10.35721 -0.037361 0.018291 -0.019953 2.37288 0.06744 22.38836 -0.037361 -0.018291 -0.019953 1.98450 0.06744 13.64272 0.037361 -0.018291 0.019953 7.56976 1.89908 2.82843 -0.053545 -0.259403 -0.095157 10.61100 1.89908 9.14035 0.053545 -0.259403 0.095157 3.69931 1.69268 21.17150 0.053545 0.259403 0.095157 0.65807 1.69268 14.85957 -0.053545 0.259403 -0.095157 10.77035 1.56537 1.08522 0.022995 -0.043546 -0.099752 7.41041 1.56537 10.88356 -0.022995 -0.043546 0.099752 0.49872 2.02638 22.91471 -0.022995 0.043546 0.099752 3.85866 2.02638 13.11636 0.022995 0.043546 -0.099752 5.12261 2.36030 1.63162 0.019109 0.173136 -0.020181 3.02117 2.36030 10.36211 -0.019109 0.173136 0.020181 6.14646 1.23145 22.36831 -0.019109 -0.173136 0.020181 8.24790 1.23145 13.63782 0.019109 -0.173136 -0.020181 8.08191 0.35825 0.50037 0.023960 0.152444 0.145464 0.06187 0.35825 11.49335 -0.023960 0.152444 -0.145464 -1.83133 -0.35825 23.51203 -0.023960 -0.152444 -0.145464 6.18871 -0.35825 12.51905 0.023960 -0.152444 0.145464 7.78002 1.08044 6.69081 0.104580 0.010640 0.145327 10.40075 1.08044 5.27797 -0.104580 0.010640 -0.145327 3.48905 2.51132 17.30912 -0.104580 -0.010640 -0.145327 0.86832 2.51132 18.72195 0.104580 -0.010640 0.145327 2.79765 1.76022 6.76945 -0.196414 0.291446 -0.134984 5.34613 1.76022 5.22428 0.196414 0.291446 0.134984 8.47142 1.83154 17.23048 0.196414 -0.291446 0.134984 5.92294 1.83154 18.77565 -0.196414 -0.291446 -0.134984 12.93269 3.16806 4.30763 -0.038235 0.007725 -0.067940 5.24807 3.16806 7.66115 0.038235 0.007725 0.067940 -1.66362 0.42370 19.69229 0.038235 -0.007725 0.067940 6.02100 0.42370 16.33878 -0.038235 -0.007725 -0.067940 1.26807 1.31919 1.90130 -0.032527 0.117154 0.094170 6.87571 1.31919 10.09242 0.032527 0.117154 -0.094170 -0.03598 2.27257 22.12357 0.032527 -0.117154 -0.094170 4.39336 2.27257 13.90750 -0.032527 -0.117154 0.094170 10.16906 2.31589 1.30487 -0.006577 0.040148 0.110680 8.01170 2.31589 10.66391 0.006577 0.040148 -0.110680 1.10001 1.27586 22.69505 0.006577 -0.040148 -0.110680 3.25737 1.27586 13.33602 -0.006577 -0.040148 0.110680 4.64059 1.50103 1.58946 -0.032542 -0.129892 0.032754 3.50319 1.50103 10.40426 0.032542 -0.129892 -0.032754 6.62848 2.09072 22.41046 0.032542 0.129892 -0.032754 7.76588 2.09072 13.59566 -0.032542 0.129892 0.032754 5.94379 2.22054 2.15393 0.020389 -0.158096 0.055855 2.19999 2.22054 9.83980 -0.020389 -0.158096 -0.055855 5.32528 1.37121 21.84600 -0.020389 0.158096 -0.055855 9.06908 1.37121 14.16013 0.020389 0.158096 0.055855 7.82695 0.98809 1.21099 -0.053425 -0.061174 0.001932 0.31683 0.98809 10.78273 0.053425 -0.061174 -0.001932 3.44212 2.60367 22.78893 0.053425 0.061174 -0.001932 10.95224 2.60367 13.21719 -0.053425 0.061174 0.001932 7.32734 0.21178 -0.10276 -0.197130 0.009272 -0.104718 0.81644 0.21178 12.09649 0.197130 0.009272 0.104718 7.72813 3.37998 0.06534 0.197130 -0.009272 0.104718 10.45263 3.37998 11.90344 -0.197130 -0.009272 -0.104718 7.17261 0.70555 7.37785 -0.019226 0.077896 0.006972 0.97117 0.70555 4.61588 0.019226 0.077896 -0.006972 4.09646 2.88620 16.62208 0.019226 -0.077896 -0.006972 10.29790 2.88620 19.38405 -0.019226 -0.077896 0.006972 8.23732 1.84226 7.15315 -0.131639 -0.039878 -0.056930 9.94344 1.84226 4.81563 0.131639 -0.039878 0.056930 3.03175 1.74950 16.84678 0.131639 0.039878 0.056930 1.32563 1.74950 19.18429 -0.131639 0.039878 -0.056930 3.14431 0.95906 7.21919 0.002873 -0.293716 0.161194 4.99947 0.95906 4.77454 -0.002873 -0.293716 -0.161194 8.12476 2.63269 16.78074 -0.002873 0.293716 -0.161194 6.26960 2.63269 19.22539 0.002873 0.293716 0.161194 1.89913 1.57543 6.41592 0.030233 -0.104530 -0.032518 6.24465 1.57543 5.57781 -0.030233 -0.104530 0.032518 -0.66704 2.01632 17.60895 -0.030233 0.104530 0.032518 5.02442 2.01632 18.42212 0.030233 0.104530 -0.032518 2.75271 2.34308 3.81534 -0.012510 -0.042642 -0.072994 5.39107 2.34308 8.17838 0.012510 -0.042642 0.072994 -1.52062 1.24868 20.20953 0.012510 0.042642 0.072994 5.87800 1.24868 15.82154 -0.012510 0.042642 -0.072994 7.82736 0.35803 3.72862 0.002855 0.060289 -0.074526 0.31642 0.35803 8.26510 -0.002855 0.060289 0.074526 3.44171 3.23372 20.27130 -0.002855 -0.060289 0.074526 10.95265 3.23372 15.73482 0.002855 -0.060289 -0.074526 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4081382968 eV energy without entropy= -511.4081382968 energy(sigma->0) = -511.40813830 d Force = 0.1040920E+00[ 0.656E-01, 0.143E+00] d Energy = 0.9635501E-01 0.774E-02 d Force = 0.5357023E+02[ 0.529E+02, 0.542E+02] d Ewald = 0.7973316E+02-0.262E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5285261E+00 (-0.1053572E+02) number of electron 319.9999960 magnetization augmentation part 24.0721088 magnetization free energy = -0.506195882152E+03 energy without entropy= -0.506195882152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6276928E+00 (-0.3761110E+00) number of electron 319.9999960 magnetization augmentation part 24.4907551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 1.0300 free energy = -0.505568189368E+03 energy without entropy= -0.505568189368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6502372E-01 (-0.2780037E-01) number of electron 319.9999959 magnetization augmentation part 24.5419896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2135 1.2135 1.2135 free energy = -0.505503165651E+03 energy without entropy= -0.505503165651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.8087352E-02 (-0.3869381E-02) number of electron 319.9999959 magnetization augmentation part 24.4942470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 1.7758 0.9141 0.9141 free energy = -0.505495078298E+03 energy without entropy= -0.505495078298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.7146623E-03 (-0.6870319E-03) number of electron 319.9999959 magnetization augmentation part 24.4942470 magnetization free energy = -0.505494363636E+03 energy without entropy= -0.505494363636E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8222 2 -38.8222 3 -39.1743 4 -39.1743 5 -95.7709 6 -95.7709 7 -95.7709 8 -95.7709 9 -75.4043 10 -75.4043 11 -75.4043 12 -75.4043 13 -75.4240 14 -75.4240 15 -75.4240 16 -75.4240 17 -75.2528 18 -75.2529 19 -75.2528 20 -75.2529 21 -75.4580 22 -75.4580 23 -75.4580 24 -75.4580 25 -75.2004 26 -75.2004 27 -75.2004 28 -75.2004 29 -75.0351 30 -75.0351 31 -75.0351 32 -75.0351 33 -75.3053 34 -75.3053 35 -75.3053 36 -75.3053 37 -75.6061 38 -75.6061 39 -75.6061 40 -75.6061 41 -75.3132 42 -75.3133 43 -75.3132 44 -75.3133 45 -75.4214 46 -75.4214 47 -75.4214 48 -75.4214 49 -38.7435 50 -38.7436 51 -38.7435 52 -38.7436 53 -38.8061 54 -38.8061 55 -38.8061 56 -38.8061 57 -38.5437 58 -38.5437 59 -38.5437 60 -38.5437 61 -38.7009 62 -38.7009 63 -38.7009 64 -38.7009 65 -38.8486 66 -38.8486 67 -38.8486 68 -38.8486 69 -39.0597 70 -39.0597 71 -39.0597 72 -39.0597 73 -39.0606 74 -39.0606 75 -39.0606 76 -39.0606 77 -38.8141 78 -38.8141 79 -38.8141 80 -38.8141 81 -38.7641 82 -38.7641 83 -38.7641 84 -38.7641 85 -38.8642 86 -38.8641 87 -38.8642 88 -38.8641 89 -39.0262 90 -39.0262 91 -39.0262 92 -39.0262 93 -38.9273 94 -38.9273 95 -38.9273 96 -38.9273 E-fermi : -1.2233 XC(G=0): -8.3708 alpha+bet : -6.8414 Fermi energy: -1.2232820383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0789 2.00000 2 -24.0775 2.00000 3 -24.0766 2.00000 4 -24.0752 2.00000 5 -20.5537 2.00000 6 -20.5402 2.00000 7 -20.3974 2.00000 8 -20.3334 2.00000 9 -20.2969 2.00000 10 -20.2206 2.00000 11 -20.2132 2.00000 12 -20.1919 2.00000 13 -20.1533 2.00000 14 -20.1308 2.00000 15 -20.1139 2.00000 16 -20.1041 2.00000 17 -20.0606 2.00000 18 -20.0581 2.00000 19 -20.0478 2.00000 20 -20.0102 2.00000 21 -19.9857 2.00000 22 -19.9542 2.00000 23 -19.9237 2.00000 24 -19.8988 2.00000 25 -19.8831 2.00000 26 -19.8628 2.00000 27 -19.8122 2.00000 28 -19.7882 2.00000 29 -19.7572 2.00000 30 -19.7571 2.00000 31 -19.7501 2.00000 32 -19.7441 2.00000 33 -19.6949 2.00000 34 -19.6949 2.00000 35 -19.6400 2.00000 36 -19.6399 2.00000 37 -19.5662 2.00000 38 -19.5446 2.00000 39 -19.5150 2.00000 40 -19.4997 2.00000 41 -10.0634 2.00000 42 -10.0227 2.00000 43 -10.0129 2.00000 44 -9.9702 2.00000 45 -8.7419 2.00000 46 -8.7204 2.00000 47 -8.6399 2.00000 48 -8.5931 2.00000 49 -8.5887 2.00000 50 -8.5688 2.00000 51 -8.5310 2.00000 52 -8.5182 2.00000 53 -8.3905 2.00000 54 -8.3818 2.00000 55 -8.3693 2.00000 56 -8.3244 2.00000 57 -8.2997 2.00000 58 -8.2840 2.00000 59 -8.2168 2.00000 60 -8.1498 2.00000 61 -8.0041 2.00000 62 -7.9995 2.00000 63 -7.9928 2.00000 64 -7.9374 2.00000 65 -7.8862 2.00000 66 -7.8674 2.00000 67 -7.8584 2.00000 68 -7.8410 2.00000 69 -7.2198 2.00000 70 -7.2074 2.00000 71 -7.1739 2.00000 72 -7.1720 2.00000 73 -7.0294 2.00000 74 -6.9601 2.00000 75 -6.8032 2.00000 76 -6.7041 2.00000 77 -6.5951 2.00000 78 -6.5629 2.00000 79 -6.4340 2.00000 80 -6.4308 2.00000 81 -5.9337 2.00000 82 -5.9127 2.00000 83 -5.8886 2.00000 84 -5.8429 2.00000 85 -5.4102 2.00000 86 -5.3898 2.00000 87 -5.2626 2.00000 88 -5.2409 2.00000 89 -5.0475 2.00000 90 -5.0427 2.00000 91 -4.8485 2.00000 92 -4.7825 2.00000 93 -4.7707 2.00000 94 -4.7600 2.00000 95 -4.7101 2.00000 96 -4.7038 2.00000 97 -4.5922 2.00000 98 -4.5738 2.00000 99 -4.5416 2.00000 100 -4.3913 2.00000 101 -4.3863 2.00000 102 -4.3560 2.00000 103 -4.2430 2.00000 104 -4.2148 2.00000 105 -3.8904 2.00000 106 -3.7887 2.00000 107 -3.7609 2.00000 108 -3.7392 2.00000 109 -3.7346 2.00000 110 -3.7168 2.00000 111 -3.7103 2.00000 112 -3.7018 2.00000 113 -3.5661 2.00000 114 -3.5543 2.00000 115 -3.5288 2.00000 116 -3.4662 2.00000 117 -3.4155 2.00000 118 -3.3947 2.00000 119 -3.3933 2.00000 120 -3.3808 2.00000 121 -3.3614 2.00000 122 -3.3484 2.00000 123 -3.3303 2.00000 124 -3.3221 2.00000 125 -3.1070 2.00000 126 -3.0963 2.00000 127 -3.0472 2.00000 128 -3.0464 2.00000 129 -2.7943 2.00000 130 -2.7918 2.00000 131 -2.3833 2.00000 132 -2.3675 2.00000 133 -2.3531 2.00000 134 -2.3352 2.00000 135 -2.3341 2.00000 136 -2.3288 2.00000 137 -2.2359 2.00000 138 -2.1742 2.00000 139 -2.1520 2.00000 140 -2.1394 2.00000 141 -2.1346 2.00000 142 -2.0567 2.00000 143 -2.0393 2.00000 144 -1.9847 2.00000 145 -1.8358 2.00000 146 -1.8147 2.00000 147 -1.8061 2.00000 148 -1.8028 2.00000 149 -1.7611 2.00000 150 -1.7580 2.00000 151 -1.7423 2.00000 152 -1.7381 2.00000 153 -1.7315 2.00000 154 -1.7046 2.00000 155 -1.7043 2.00000 156 -1.7034 2.00000 157 -1.6883 2.00000 158 -1.6275 2.00000 159 -1.5174 2.00000 160 -1.5043 2.00000 161 3.9110 0.00000 162 4.3525 0.00000 163 4.3917 0.00000 164 5.2301 0.00000 165 5.8291 0.00000 166 6.4368 0.00000 167 6.8161 0.00000 168 6.8743 0.00000 169 6.8810 0.00000 170 7.0100 0.00000 171 7.0805 0.00000 172 7.1405 0.00000 173 7.1575 0.00000 174 7.1658 0.00000 175 7.2744 0.00000 176 7.2823 0.00000 177 7.3806 0.00000 178 7.4277 0.00000 179 7.4870 0.00000 180 7.6966 0.00000 181 7.7995 0.00000 182 7.8680 0.00000 183 7.9037 0.00000 184 8.0350 0.00000 185 8.1534 0.00000 186 8.1729 0.00000 187 8.2802 0.00000 188 8.3619 0.00000 189 8.4851 0.00000 190 8.5568 0.00000 191 8.6109 0.00000 192 8.6538 0.00000 193 8.7064 0.00000 194 8.7843 0.00000 195 9.0462 0.00000 196 9.0484 0.00000 197 9.0929 0.00000 198 9.1770 0.00000 199 9.2148 0.00000 200 9.2201 0.00000 201 9.2764 0.00000 202 9.3636 0.00000 203 9.4556 0.00000 204 9.5933 0.00000 205 9.5983 0.00000 206 9.6357 0.00000 207 9.6982 0.00000 208 9.7150 0.00000 209 9.7959 0.00000 210 9.8305 0.00000 211 9.8463 0.00000 212 9.8858 0.00000 213 10.2764 0.00000 214 10.2949 0.00000 215 10.3427 0.00000 216 10.3483 0.00000 217 10.4024 0.00000 218 10.4929 0.00000 219 10.5115 0.00000 220 10.6875 0.00000 221 10.7118 0.00000 222 10.7152 0.00000 223 10.7664 0.00000 224 10.8401 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0729 2.00000 2 -24.0720 2.00000 3 -24.0711 2.00000 4 -24.0699 2.00000 5 -20.5280 2.00000 6 -20.5254 2.00000 7 -20.4224 2.00000 8 -20.3975 2.00000 9 -20.3413 2.00000 10 -20.2916 2.00000 11 -20.2830 2.00000 12 -20.2562 2.00000 13 -20.1909 2.00000 14 -20.1433 2.00000 15 -20.1298 2.00000 16 -20.1011 2.00000 17 -20.0865 2.00000 18 -20.0448 2.00000 19 -20.0190 2.00000 20 -19.9987 2.00000 21 -19.9882 2.00000 22 -19.9666 2.00000 23 -19.9601 2.00000 24 -19.8939 2.00000 25 -19.8771 2.00000 26 -19.8588 2.00000 27 -19.8445 2.00000 28 -19.8266 2.00000 29 -19.7542 2.00000 30 -19.7424 2.00000 31 -19.7249 2.00000 32 -19.7137 2.00000 33 -19.6874 2.00000 34 -19.6758 2.00000 35 -19.6549 2.00000 36 -19.6394 2.00000 37 -19.4835 2.00000 38 -19.4429 2.00000 39 -19.4275 2.00000 40 -19.3967 2.00000 41 -10.2667 2.00000 42 -10.2204 2.00000 43 -10.1878 2.00000 44 -10.1323 2.00000 45 -8.7281 2.00000 46 -8.7060 2.00000 47 -8.5855 2.00000 48 -8.5692 2.00000 49 -8.5236 2.00000 50 -8.4594 2.00000 51 -8.4170 2.00000 52 -8.3761 2.00000 53 -8.3486 2.00000 54 -8.3257 2.00000 55 -8.2853 2.00000 56 -8.2603 2.00000 57 -8.2118 2.00000 58 -8.1944 2.00000 59 -8.1868 2.00000 60 -8.1218 2.00000 61 -8.0806 2.00000 62 -8.0595 2.00000 63 -8.0307 2.00000 64 -7.9560 2.00000 65 -7.9386 2.00000 66 -7.8749 2.00000 67 -7.8133 2.00000 68 -7.7141 2.00000 69 -7.1138 2.00000 70 -7.0956 2.00000 71 -6.9601 2.00000 72 -6.9511 2.00000 73 -6.8769 2.00000 74 -6.8765 2.00000 75 -6.7688 2.00000 76 -6.7482 2.00000 77 -6.6335 2.00000 78 -6.5825 2.00000 79 -6.4763 2.00000 80 -6.4734 2.00000 81 -6.1152 2.00000 82 -6.1124 2.00000 83 -5.9323 2.00000 84 -5.9300 2.00000 85 -5.3785 2.00000 86 -5.3623 2.00000 87 -5.2186 2.00000 88 -5.0902 2.00000 89 -5.0427 2.00000 90 -5.0308 2.00000 91 -4.9180 2.00000 92 -4.8860 2.00000 93 -4.8306 2.00000 94 -4.7736 2.00000 95 -4.6451 2.00000 96 -4.6328 2.00000 97 -4.5986 2.00000 98 -4.5513 2.00000 99 -4.5330 2.00000 100 -4.5048 2.00000 101 -4.4621 2.00000 102 -4.4189 2.00000 103 -4.3672 2.00000 104 -4.3320 2.00000 105 -3.9911 2.00000 106 -3.9783 2.00000 107 -3.8498 2.00000 108 -3.8102 2.00000 109 -3.7864 2.00000 110 -3.7614 2.00000 111 -3.7140 2.00000 112 -3.6771 2.00000 113 -3.6348 2.00000 114 -3.5399 2.00000 115 -3.5361 2.00000 116 -3.4977 2.00000 117 -3.4664 2.00000 118 -3.4410 2.00000 119 -3.4180 2.00000 120 -3.4061 2.00000 121 -3.3654 2.00000 122 -3.3409 2.00000 123 -3.3074 2.00000 124 -3.2771 2.00000 125 -3.1243 2.00000 126 -3.1180 2.00000 127 -2.8556 2.00000 128 -2.8408 2.00000 129 -2.6957 2.00000 130 -2.6896 2.00000 131 -2.4599 2.00000 132 -2.4263 2.00000 133 -2.4203 2.00000 134 -2.3632 2.00000 135 -2.3210 2.00000 136 -2.2927 2.00000 137 -2.2805 2.00000 138 -2.2498 2.00000 139 -2.2293 2.00000 140 -2.1643 2.00000 141 -2.1052 2.00000 142 -2.0886 2.00000 143 -2.0354 2.00000 144 -1.9964 2.00000 145 -1.9044 2.00000 146 -1.8917 2.00000 147 -1.8506 2.00000 148 -1.8330 2.00000 149 -1.7833 2.00000 150 -1.7705 2.00000 151 -1.7487 2.00000 152 -1.7290 2.00000 153 -1.7244 2.00000 154 -1.7077 2.00000 155 -1.6954 2.00000 156 -1.6807 2.00000 157 -1.6396 2.00000 158 -1.6243 2.00000 159 -1.5738 2.00000 160 -1.4497 2.00000 161 4.7168 0.00000 162 4.9855 0.00000 163 5.1610 0.00000 164 5.7357 0.00000 165 6.2105 0.00000 166 6.3603 0.00000 167 6.4986 0.00000 168 6.5260 0.00000 169 6.8325 0.00000 170 6.9024 0.00000 171 6.9213 0.00000 172 7.0038 0.00000 173 7.0973 0.00000 174 7.1662 0.00000 175 7.2647 0.00000 176 7.3731 0.00000 177 7.4166 0.00000 178 7.4683 0.00000 179 7.4735 0.00000 180 7.5632 0.00000 181 7.6140 0.00000 182 7.6688 0.00000 183 7.8040 0.00000 184 7.8775 0.00000 185 7.9038 0.00000 186 7.9695 0.00000 187 8.0692 0.00000 188 8.0874 0.00000 189 8.2307 0.00000 190 8.3095 0.00000 191 8.3648 0.00000 192 8.4421 0.00000 193 8.5377 0.00000 194 8.6640 0.00000 195 8.7769 0.00000 196 8.8602 0.00000 197 8.9205 0.00000 198 9.0081 0.00000 199 9.1195 0.00000 200 9.1995 0.00000 201 9.3522 0.00000 202 9.4207 0.00000 203 9.4509 0.00000 204 9.4752 0.00000 205 9.5972 0.00000 206 9.6971 0.00000 207 9.7289 0.00000 208 9.7981 0.00000 209 9.8820 0.00000 210 9.9786 0.00000 211 10.1152 0.00000 212 10.2083 0.00000 213 10.2161 0.00000 214 10.3362 0.00000 215 10.3630 0.00000 216 10.4252 0.00000 217 10.5153 0.00000 218 10.5412 0.00000 219 10.6260 0.00000 220 10.6565 0.00000 221 10.7226 0.00000 222 10.7874 0.00000 223 10.8201 0.00000 224 10.9555 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.0709 2.00000 2 -24.0699 2.00000 3 -24.0694 2.00000 4 -24.0684 2.00000 5 -20.5098 2.00000 6 -20.5054 2.00000 7 -20.4309 2.00000 8 -20.4234 2.00000 9 -20.3617 2.00000 10 -20.3369 2.00000 11 -20.3162 2.00000 12 -20.2886 2.00000 13 -20.1588 2.00000 14 -20.1360 2.00000 15 -20.1323 2.00000 16 -20.0799 2.00000 17 -20.0694 2.00000 18 -20.0540 2.00000 19 -20.0222 2.00000 20 -20.0166 2.00000 21 -19.9981 2.00000 22 -19.9954 2.00000 23 -19.9621 2.00000 24 -19.9507 2.00000 25 -19.8853 2.00000 26 -19.8467 2.00000 27 -19.8353 2.00000 28 -19.8029 2.00000 29 -19.7478 2.00000 30 -19.7287 2.00000 31 -19.7113 2.00000 32 -19.6889 2.00000 33 -19.6739 2.00000 34 -19.6718 2.00000 35 -19.6644 2.00000 36 -19.6566 2.00000 37 -19.4235 2.00000 38 -19.4226 2.00000 39 -19.4023 2.00000 40 -19.4016 2.00000 41 -10.2832 2.00000 42 -10.2787 2.00000 43 -10.2298 2.00000 44 -10.2245 2.00000 45 -8.7064 2.00000 46 -8.6606 2.00000 47 -8.6085 2.00000 48 -8.5057 2.00000 49 -8.5046 2.00000 50 -8.4713 2.00000 51 -8.4711 2.00000 52 -8.4063 2.00000 53 -8.3636 2.00000 54 -8.3566 2.00000 55 -8.3003 2.00000 56 -8.2527 2.00000 57 -8.2194 2.00000 58 -8.1773 2.00000 59 -8.1640 2.00000 60 -8.1570 2.00000 61 -8.0982 2.00000 62 -8.0736 2.00000 63 -7.9928 2.00000 64 -7.9531 2.00000 65 -7.7251 2.00000 66 -7.7210 2.00000 67 -7.6524 2.00000 68 -7.6458 2.00000 69 -7.1860 2.00000 70 -7.1725 2.00000 71 -7.0821 2.00000 72 -7.0531 2.00000 73 -6.8005 2.00000 74 -6.7848 2.00000 75 -6.7422 2.00000 76 -6.6813 2.00000 77 -6.6415 2.00000 78 -6.5316 2.00000 79 -6.4720 2.00000 80 -6.4287 2.00000 81 -6.1608 2.00000 82 -6.1591 2.00000 83 -5.9550 2.00000 84 -5.9503 2.00000 85 -5.3507 2.00000 86 -5.3468 2.00000 87 -5.2128 2.00000 88 -5.2026 2.00000 89 -5.0592 2.00000 90 -5.0369 2.00000 91 -4.9601 2.00000 92 -4.8506 2.00000 93 -4.8204 2.00000 94 -4.7834 2.00000 95 -4.7190 2.00000 96 -4.6397 2.00000 97 -4.5934 2.00000 98 -4.5585 2.00000 99 -4.5207 2.00000 100 -4.4849 2.00000 101 -4.4469 2.00000 102 -4.4133 2.00000 103 -4.3350 2.00000 104 -4.3235 2.00000 105 -4.0708 2.00000 106 -4.0135 2.00000 107 -3.9180 2.00000 108 -3.8134 2.00000 109 -3.8017 2.00000 110 -3.7669 2.00000 111 -3.7496 2.00000 112 -3.7123 2.00000 113 -3.6777 2.00000 114 -3.5950 2.00000 115 -3.5257 2.00000 116 -3.4957 2.00000 117 -3.4745 2.00000 118 -3.4379 2.00000 119 -3.4233 2.00000 120 -3.3824 2.00000 121 -3.3644 2.00000 122 -3.3306 2.00000 123 -3.2852 2.00000 124 -3.2712 2.00000 125 -3.0495 2.00000 126 -3.0349 2.00000 127 -2.9084 2.00000 128 -2.8873 2.00000 129 -2.6715 2.00000 130 -2.6690 2.00000 131 -2.4719 2.00000 132 -2.4532 2.00000 133 -2.4180 2.00000 134 -2.4050 2.00000 135 -2.2914 2.00000 136 -2.2770 2.00000 137 -2.2699 2.00000 138 -2.2677 2.00000 139 -2.1687 2.00000 140 -2.1604 2.00000 141 -2.0969 2.00000 142 -2.0933 2.00000 143 -2.0460 2.00000 144 -2.0158 2.00000 145 -1.9554 2.00000 146 -1.9518 2.00000 147 -1.8979 2.00000 148 -1.8225 2.00000 149 -1.8142 2.00000 150 -1.7797 2.00000 151 -1.7669 2.00000 152 -1.7402 2.00000 153 -1.7188 2.00000 154 -1.6918 2.00000 155 -1.6892 2.00000 156 -1.6592 2.00000 157 -1.6113 2.00000 158 -1.5924 2.00000 159 -1.5190 2.00000 160 -1.5128 2.00000 161 5.0445 0.00000 162 5.3750 0.00000 163 5.3884 0.00000 164 6.0450 0.00000 165 6.3834 0.00000 166 6.4555 0.00000 167 6.5933 0.00000 168 6.5960 0.00000 169 6.8206 0.00000 170 6.8955 0.00000 171 6.9033 0.00000 172 6.9119 0.00000 173 6.9884 0.00000 174 7.0615 0.00000 175 7.1892 0.00000 176 7.2254 0.00000 177 7.3358 0.00000 178 7.3500 0.00000 179 7.4417 0.00000 180 7.4738 0.00000 181 7.5739 0.00000 182 7.5840 0.00000 183 7.5887 0.00000 184 7.6831 0.00000 185 7.7360 0.00000 186 7.8436 0.00000 187 7.8639 0.00000 188 7.8812 0.00000 189 7.9981 0.00000 190 8.0829 0.00000 191 8.3375 0.00000 192 8.3928 0.00000 193 8.4672 0.00000 194 8.6004 0.00000 195 8.7022 0.00000 196 8.7608 0.00000 197 8.8429 0.00000 198 9.0235 0.00000 199 9.0836 0.00000 200 9.3668 0.00000 201 9.4825 0.00000 202 9.5332 0.00000 203 9.5796 0.00000 204 9.6141 0.00000 205 9.6951 0.00000 206 9.7808 0.00000 207 9.9202 0.00000 208 10.0038 0.00000 209 10.0216 0.00000 210 10.1079 0.00000 211 10.1278 0.00000 212 10.2634 0.00000 213 10.3132 0.00000 214 10.3506 0.00000 215 10.3675 0.00000 216 10.4140 0.00000 217 10.5585 0.00000 218 10.6433 0.00000 219 10.6707 0.00000 220 10.7555 0.00000 221 10.7759 0.00000 222 10.8048 0.00000 223 10.8684 0.00000 224 10.9472 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.0750 2.00000 2 -24.0741 2.00000 3 -24.0729 2.00000 4 -24.0719 2.00000 5 -20.5357 2.00000 6 -20.5335 2.00000 7 -20.3948 2.00000 8 -20.3717 2.00000 9 -20.3254 2.00000 10 -20.2623 2.00000 11 -20.2577 2.00000 12 -20.2132 2.00000 13 -20.1948 2.00000 14 -20.1445 2.00000 15 -20.1267 2.00000 16 -20.0864 2.00000 17 -20.0776 2.00000 18 -20.0504 2.00000 19 -20.0345 2.00000 20 -20.0134 2.00000 21 -19.9847 2.00000 22 -19.9627 2.00000 23 -19.9352 2.00000 24 -19.9111 2.00000 25 -19.8832 2.00000 26 -19.8712 2.00000 27 -19.8505 2.00000 28 -19.8273 2.00000 29 -19.7622 2.00000 30 -19.7532 2.00000 31 -19.7402 2.00000 32 -19.7068 2.00000 33 -19.6958 2.00000 34 -19.6641 2.00000 35 -19.6537 2.00000 36 -19.6330 2.00000 37 -19.5074 2.00000 38 -19.4694 2.00000 39 -19.4671 2.00000 40 -19.4307 2.00000 41 -10.1841 2.00000 42 -10.1387 2.00000 43 -10.1158 2.00000 44 -10.0644 2.00000 45 -8.7248 2.00000 46 -8.7088 2.00000 47 -8.5978 2.00000 48 -8.5919 2.00000 49 -8.5362 2.00000 50 -8.4963 2.00000 51 -8.4522 2.00000 52 -8.4311 2.00000 53 -8.3661 2.00000 54 -8.3488 2.00000 55 -8.3284 2.00000 56 -8.2602 2.00000 57 -8.2304 2.00000 58 -8.2190 2.00000 59 -8.2031 2.00000 60 -8.1309 2.00000 61 -8.0876 2.00000 62 -8.0333 2.00000 63 -7.9747 2.00000 64 -7.9510 2.00000 65 -7.8968 2.00000 66 -7.8471 2.00000 67 -7.8337 2.00000 68 -7.8004 2.00000 69 -7.2163 2.00000 70 -7.1479 2.00000 71 -7.0307 2.00000 72 -6.9760 2.00000 73 -6.9698 2.00000 74 -6.9295 2.00000 75 -6.7617 2.00000 76 -6.6975 2.00000 77 -6.6506 2.00000 78 -6.6325 2.00000 79 -6.5308 2.00000 80 -6.4983 2.00000 81 -6.0275 2.00000 82 -6.0153 2.00000 83 -5.9063 2.00000 84 -5.8956 2.00000 85 -5.3751 2.00000 86 -5.3425 2.00000 87 -5.1640 2.00000 88 -5.1587 2.00000 89 -5.1012 2.00000 90 -5.0193 2.00000 91 -4.8783 2.00000 92 -4.8688 2.00000 93 -4.8200 2.00000 94 -4.7678 2.00000 95 -4.7180 2.00000 96 -4.6984 2.00000 97 -4.6437 2.00000 98 -4.5783 2.00000 99 -4.5400 2.00000 100 -4.4918 2.00000 101 -4.4322 2.00000 102 -4.4090 2.00000 103 -4.2968 2.00000 104 -4.2854 2.00000 105 -3.9098 2.00000 106 -3.8642 2.00000 107 -3.7994 2.00000 108 -3.7848 2.00000 109 -3.7585 2.00000 110 -3.7196 2.00000 111 -3.7021 2.00000 112 -3.6514 2.00000 113 -3.6081 2.00000 114 -3.6016 2.00000 115 -3.5227 2.00000 116 -3.4743 2.00000 117 -3.4307 2.00000 118 -3.4182 2.00000 119 -3.4076 2.00000 120 -3.3720 2.00000 121 -3.3615 2.00000 122 -3.3491 2.00000 123 -3.3116 2.00000 124 -3.2997 2.00000 125 -3.1227 2.00000 126 -3.1160 2.00000 127 -2.9151 2.00000 128 -2.9062 2.00000 129 -2.7299 2.00000 130 -2.7192 2.00000 131 -2.4246 2.00000 132 -2.4084 2.00000 133 -2.3708 2.00000 134 -2.3518 2.00000 135 -2.3372 2.00000 136 -2.2964 2.00000 137 -2.2877 2.00000 138 -2.2365 2.00000 139 -2.2137 2.00000 140 -2.1644 2.00000 141 -2.0918 2.00000 142 -2.0832 2.00000 143 -2.0201 2.00000 144 -1.9923 2.00000 145 -1.8836 2.00000 146 -1.8495 2.00000 147 -1.8331 2.00000 148 -1.8212 2.00000 149 -1.7757 2.00000 150 -1.7672 2.00000 151 -1.7466 2.00000 152 -1.7303 2.00000 153 -1.7221 2.00000 154 -1.7010 2.00000 155 -1.6852 2.00000 156 -1.6808 2.00000 157 -1.6705 2.00000 158 -1.6476 2.00000 159 -1.5608 2.00000 160 -1.4789 2.00000 161 4.3528 0.00000 162 4.6474 0.00000 163 4.8513 0.00000 164 5.4649 0.00000 165 6.0567 0.00000 166 6.4517 0.00000 167 6.6627 0.00000 168 6.7628 0.00000 169 6.8938 0.00000 170 6.9499 0.00000 171 6.9795 0.00000 172 7.0550 0.00000 173 7.1221 0.00000 174 7.2108 0.00000 175 7.2760 0.00000 176 7.3235 0.00000 177 7.3882 0.00000 178 7.3928 0.00000 179 7.5132 0.00000 180 7.5869 0.00000 181 7.7521 0.00000 182 7.7935 0.00000 183 7.8944 0.00000 184 7.9162 0.00000 185 7.9725 0.00000 186 7.9954 0.00000 187 8.1229 0.00000 188 8.2402 0.00000 189 8.3510 0.00000 190 8.4217 0.00000 191 8.4850 0.00000 192 8.5250 0.00000 193 8.6320 0.00000 194 8.7604 0.00000 195 8.7883 0.00000 196 8.8385 0.00000 197 8.8754 0.00000 198 8.9837 0.00000 199 9.0640 0.00000 200 9.2158 0.00000 201 9.2787 0.00000 202 9.3058 0.00000 203 9.4105 0.00000 204 9.5220 0.00000 205 9.5485 0.00000 206 9.6684 0.00000 207 9.7231 0.00000 208 9.7858 0.00000 209 9.8171 0.00000 210 9.9209 0.00000 211 10.0408 0.00000 212 10.0907 0.00000 213 10.2364 0.00000 214 10.2960 0.00000 215 10.3671 0.00000 216 10.3865 0.00000 217 10.5156 0.00000 218 10.5616 0.00000 219 10.6021 0.00000 220 10.6768 0.00000 221 10.6872 0.00000 222 10.7108 0.00000 223 10.8335 0.00000 224 10.9364 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.0697 2.00000 2 -24.0693 2.00000 3 -24.0681 2.00000 4 -24.0674 2.00000 5 -20.5194 2.00000 6 -20.5181 2.00000 7 -20.4270 2.00000 8 -20.4202 2.00000 9 -20.3185 2.00000 10 -20.2868 2.00000 11 -20.2568 2.00000 12 -20.2339 2.00000 13 -20.2120 2.00000 14 -20.1539 2.00000 15 -20.1430 2.00000 16 -20.0878 2.00000 17 -20.0755 2.00000 18 -20.0653 2.00000 19 -20.0473 2.00000 20 -20.0259 2.00000 21 -20.0133 2.00000 22 -19.9835 2.00000 23 -19.9599 2.00000 24 -19.9412 2.00000 25 -19.9325 2.00000 26 -19.9082 2.00000 27 -19.8683 2.00000 28 -19.8405 2.00000 29 -19.7549 2.00000 30 -19.7464 2.00000 31 -19.7149 2.00000 32 -19.6949 2.00000 33 -19.6829 2.00000 34 -19.6502 2.00000 35 -19.6289 2.00000 36 -19.6056 2.00000 37 -19.4248 2.00000 38 -19.4094 2.00000 39 -19.4024 2.00000 40 -19.3785 2.00000 41 -10.2969 2.00000 42 -10.2460 2.00000 43 -10.2121 2.00000 44 -10.1565 2.00000 45 -8.6690 2.00000 46 -8.6421 2.00000 47 -8.5792 2.00000 48 -8.5268 2.00000 49 -8.5188 2.00000 50 -8.4946 2.00000 51 -8.4647 2.00000 52 -8.4113 2.00000 53 -8.3454 2.00000 54 -8.3258 2.00000 55 -8.2967 2.00000 56 -8.2421 2.00000 57 -8.2128 2.00000 58 -8.1490 2.00000 59 -8.1267 2.00000 60 -8.0885 2.00000 61 -8.0812 2.00000 62 -8.0327 2.00000 63 -7.9810 2.00000 64 -7.9295 2.00000 65 -7.7600 2.00000 66 -7.7276 2.00000 67 -7.6799 2.00000 68 -7.6784 2.00000 69 -7.1911 2.00000 70 -7.1060 2.00000 71 -7.0611 2.00000 72 -7.0275 2.00000 73 -6.9670 2.00000 74 -6.9580 2.00000 75 -6.8077 2.00000 76 -6.7968 2.00000 77 -6.5872 2.00000 78 -6.5638 2.00000 79 -6.5169 2.00000 80 -6.4668 2.00000 81 -6.0940 2.00000 82 -6.0864 2.00000 83 -5.9340 2.00000 84 -5.9213 2.00000 85 -5.3393 2.00000 86 -5.3309 2.00000 87 -5.1927 2.00000 88 -5.1047 2.00000 89 -5.0906 2.00000 90 -5.0515 2.00000 91 -4.9918 2.00000 92 -4.9315 2.00000 93 -4.9196 2.00000 94 -4.8882 2.00000 95 -4.8350 2.00000 96 -4.7392 2.00000 97 -4.7035 2.00000 98 -4.6739 2.00000 99 -4.6119 2.00000 100 -4.5563 2.00000 101 -4.4509 2.00000 102 -4.3876 2.00000 103 -4.3205 2.00000 104 -4.2959 2.00000 105 -3.9126 2.00000 106 -3.8969 2.00000 107 -3.8468 2.00000 108 -3.8232 2.00000 109 -3.8070 2.00000 110 -3.7242 2.00000 111 -3.6852 2.00000 112 -3.6492 2.00000 113 -3.6330 2.00000 114 -3.5357 2.00000 115 -3.5238 2.00000 116 -3.4762 2.00000 117 -3.4494 2.00000 118 -3.4324 2.00000 119 -3.4029 2.00000 120 -3.3813 2.00000 121 -3.3310 2.00000 122 -3.3298 2.00000 123 -3.2800 2.00000 124 -3.2768 2.00000 125 -3.0708 2.00000 126 -3.0651 2.00000 127 -2.7899 2.00000 128 -2.7818 2.00000 129 -2.6287 2.00000 130 -2.5902 2.00000 131 -2.5134 2.00000 132 -2.4843 2.00000 133 -2.4619 2.00000 134 -2.3608 2.00000 135 -2.3541 2.00000 136 -2.3123 2.00000 137 -2.2843 2.00000 138 -2.2738 2.00000 139 -2.2493 2.00000 140 -2.2282 2.00000 141 -2.1308 2.00000 142 -2.0905 2.00000 143 -2.0207 2.00000 144 -1.9955 2.00000 145 -1.9428 2.00000 146 -1.8765 2.00000 147 -1.8401 2.00000 148 -1.8296 2.00000 149 -1.7964 2.00000 150 -1.7911 2.00000 151 -1.7309 2.00000 152 -1.7188 2.00000 153 -1.7105 2.00000 154 -1.6910 2.00000 155 -1.6842 2.00000 156 -1.6664 2.00000 157 -1.6464 2.00000 158 -1.6318 2.00000 159 -1.6078 2.00000 160 -1.5028 2.00000 161 5.1010 0.00000 162 5.2470 0.00000 163 5.5337 0.00000 164 5.8656 0.00000 165 6.3649 0.00000 166 6.4214 0.00000 167 6.5201 0.00000 168 6.6473 0.00000 169 6.7577 0.00000 170 6.8230 0.00000 171 6.9330 0.00000 172 7.0191 0.00000 173 7.0765 0.00000 174 7.1664 0.00000 175 7.1768 0.00000 176 7.2764 0.00000 177 7.3363 0.00000 178 7.3812 0.00000 179 7.4238 0.00000 180 7.4632 0.00000 181 7.5413 0.00000 182 7.5907 0.00000 183 7.6848 0.00000 184 7.7148 0.00000 185 7.7684 0.00000 186 7.8051 0.00000 187 7.8670 0.00000 188 8.0228 0.00000 189 8.0975 0.00000 190 8.2150 0.00000 191 8.2539 0.00000 192 8.3328 0.00000 193 8.4520 0.00000 194 8.5906 0.00000 195 8.6235 0.00000 196 8.6951 0.00000 197 8.7744 0.00000 198 8.8982 0.00000 199 8.9184 0.00000 200 8.9636 0.00000 201 9.2228 0.00000 202 9.3053 0.00000 203 9.3668 0.00000 204 9.5255 0.00000 205 9.6611 0.00000 206 9.6971 0.00000 207 9.7921 0.00000 208 9.8334 0.00000 209 9.9769 0.00000 210 10.0364 0.00000 211 10.1018 0.00000 212 10.1804 0.00000 213 10.2603 0.00000 214 10.3348 0.00000 215 10.4192 0.00000 216 10.4566 0.00000 217 10.5407 0.00000 218 10.5966 0.00000 219 10.6415 0.00000 220 10.6774 0.00000 221 10.7922 0.00000 222 10.9049 0.00000 223 10.9422 0.00000 224 11.0085 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.0670 2.00000 2 -24.0662 2.00000 3 -24.0658 2.00000 4 -24.0650 2.00000 5 -20.5092 2.00000 6 -20.5086 2.00000 7 -20.4599 2.00000 8 -20.4597 2.00000 9 -20.2616 2.00000 10 -20.2475 2.00000 11 -20.2161 2.00000 12 -20.2061 2.00000 13 -20.2058 2.00000 14 -20.1935 2.00000 15 -20.1703 2.00000 16 -20.1353 2.00000 17 -20.1213 2.00000 18 -20.0756 2.00000 19 -20.0603 2.00000 20 -20.0377 2.00000 21 -20.0195 2.00000 22 -20.0079 2.00000 23 -19.9987 2.00000 24 -19.9800 2.00000 25 -19.9495 2.00000 26 -19.9123 2.00000 27 -19.8349 2.00000 28 -19.8235 2.00000 29 -19.7848 2.00000 30 -19.7745 2.00000 31 -19.7091 2.00000 32 -19.7007 2.00000 33 -19.6493 2.00000 34 -19.6443 2.00000 35 -19.5968 2.00000 36 -19.5917 2.00000 37 -19.3808 2.00000 38 -19.3793 2.00000 39 -19.3676 2.00000 40 -19.3662 2.00000 41 -10.3329 2.00000 42 -10.3066 2.00000 43 -10.2282 2.00000 44 -10.1985 2.00000 45 -8.6115 2.00000 46 -8.6080 2.00000 47 -8.6019 2.00000 48 -8.5927 2.00000 49 -8.4577 2.00000 50 -8.4515 2.00000 51 -8.4243 2.00000 52 -8.3503 2.00000 53 -8.3178 2.00000 54 -8.2884 2.00000 55 -8.2648 2.00000 56 -8.2645 2.00000 57 -8.2031 2.00000 58 -8.1963 2.00000 59 -8.0894 2.00000 60 -8.0827 2.00000 61 -8.0757 2.00000 62 -7.9878 2.00000 63 -7.8927 2.00000 64 -7.8892 2.00000 65 -7.7382 2.00000 66 -7.6707 2.00000 67 -7.5930 2.00000 68 -7.5698 2.00000 69 -7.2184 2.00000 70 -7.2002 2.00000 71 -7.1660 2.00000 72 -7.0947 2.00000 73 -7.0843 2.00000 74 -7.0206 2.00000 75 -6.8620 2.00000 76 -6.8477 2.00000 77 -6.5049 2.00000 78 -6.4829 2.00000 79 -6.3993 2.00000 80 -6.3854 2.00000 81 -6.0909 2.00000 82 -6.0748 2.00000 83 -5.9281 2.00000 84 -5.9277 2.00000 85 -5.3336 2.00000 86 -5.3258 2.00000 87 -5.1744 2.00000 88 -5.1735 2.00000 89 -5.0953 2.00000 90 -5.0906 2.00000 91 -5.0794 2.00000 92 -5.0017 2.00000 93 -4.9884 2.00000 94 -4.9628 2.00000 95 -4.8815 2.00000 96 -4.8515 2.00000 97 -4.8017 2.00000 98 -4.7630 2.00000 99 -4.6539 2.00000 100 -4.5768 2.00000 101 -4.5333 2.00000 102 -4.3270 2.00000 103 -4.2993 2.00000 104 -4.2300 2.00000 105 -3.9736 2.00000 106 -3.9140 2.00000 107 -3.9064 2.00000 108 -3.8487 2.00000 109 -3.7223 2.00000 110 -3.6769 2.00000 111 -3.6516 2.00000 112 -3.6112 2.00000 113 -3.5589 2.00000 114 -3.5248 2.00000 115 -3.4738 2.00000 116 -3.4609 2.00000 117 -3.4511 2.00000 118 -3.4456 2.00000 119 -3.4182 2.00000 120 -3.4132 2.00000 121 -3.3144 2.00000 122 -3.2918 2.00000 123 -3.2831 2.00000 124 -3.2647 2.00000 125 -3.0318 2.00000 126 -3.0249 2.00000 127 -2.7256 2.00000 128 -2.7241 2.00000 129 -2.5874 2.00000 130 -2.5559 2.00000 131 -2.5335 2.00000 132 -2.4785 2.00000 133 -2.4577 2.00000 134 -2.4040 2.00000 135 -2.3981 2.00000 136 -2.3347 2.00000 137 -2.2765 2.00000 138 -2.2710 2.00000 139 -2.2655 2.00000 140 -2.2607 2.00000 141 -2.1858 2.00000 142 -2.1828 2.00000 143 -2.0047 2.00000 144 -1.9564 2.00000 145 -1.9417 2.00000 146 -1.8973 2.00000 147 -1.8490 2.00000 148 -1.8243 2.00000 149 -1.8171 2.00000 150 -1.7584 2.00000 151 -1.7576 2.00000 152 -1.7290 2.00000 153 -1.7168 2.00000 154 -1.6829 2.00000 155 -1.6791 2.00000 156 -1.6689 2.00000 157 -1.6470 2.00000 158 -1.6228 2.00000 159 -1.5739 2.00000 160 -1.5645 2.00000 161 5.8672 0.00000 162 5.8830 0.00000 163 6.0077 0.00000 164 6.0746 0.00000 165 6.2044 0.00000 166 6.3548 0.00000 167 6.4345 0.00000 168 6.6053 0.00000 169 6.6752 0.00000 170 6.7530 0.00000 171 6.9242 0.00000 172 6.9324 0.00000 173 7.0213 0.00000 174 7.0333 0.00000 175 7.0839 0.00000 176 7.1249 0.00000 177 7.3150 0.00000 178 7.3265 0.00000 179 7.3446 0.00000 180 7.3527 0.00000 181 7.4986 0.00000 182 7.5300 0.00000 183 7.5795 0.00000 184 7.6165 0.00000 185 7.7456 0.00000 186 7.8058 0.00000 187 7.8178 0.00000 188 7.8198 0.00000 189 7.8678 0.00000 190 8.0407 0.00000 191 8.0447 0.00000 192 8.1764 0.00000 193 8.3312 0.00000 194 8.4557 0.00000 195 8.5328 0.00000 196 8.5331 0.00000 197 8.6314 0.00000 198 8.7357 0.00000 199 8.7855 0.00000 200 8.8499 0.00000 201 8.9980 0.00000 202 9.2548 0.00000 203 9.3498 0.00000 204 9.6075 0.00000 205 9.6415 0.00000 206 9.6854 0.00000 207 9.9756 0.00000 208 9.9830 0.00000 209 10.0737 0.00000 210 10.0922 0.00000 211 10.1267 0.00000 212 10.1852 0.00000 213 10.3676 0.00000 214 10.4164 0.00000 215 10.5117 0.00000 216 10.5291 0.00000 217 10.6051 0.00000 218 10.7880 0.00000 219 10.8090 0.00000 220 10.8697 0.00000 221 10.8740 0.00000 222 11.0344 0.00000 223 11.0536 0.00000 224 11.2398 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.0699 2.00000 2 -24.0693 2.00000 3 -24.0684 2.00000 4 -24.0673 2.00000 5 -20.5157 2.00000 6 -20.5133 2.00000 7 -20.4432 2.00000 8 -20.4293 2.00000 9 -20.3338 2.00000 10 -20.3098 2.00000 11 -20.2842 2.00000 12 -20.2731 2.00000 13 -20.2070 2.00000 14 -20.1503 2.00000 15 -20.1253 2.00000 16 -20.0940 2.00000 17 -20.0813 2.00000 18 -20.0506 2.00000 19 -20.0198 2.00000 20 -20.0042 2.00000 21 -19.9941 2.00000 22 -19.9848 2.00000 23 -19.9759 2.00000 24 -19.9353 2.00000 25 -19.9175 2.00000 26 -19.8839 2.00000 27 -19.8580 2.00000 28 -19.8303 2.00000 29 -19.7455 2.00000 30 -19.7252 2.00000 31 -19.7168 2.00000 32 -19.6954 2.00000 33 -19.6849 2.00000 34 -19.6595 2.00000 35 -19.6518 2.00000 36 -19.6176 2.00000 37 -19.4339 2.00000 38 -19.4121 2.00000 39 -19.3912 2.00000 40 -19.3704 2.00000 41 -10.3273 2.00000 42 -10.2650 2.00000 43 -10.2503 2.00000 44 -10.1814 2.00000 45 -8.6938 2.00000 46 -8.6502 2.00000 47 -8.6035 2.00000 48 -8.5282 2.00000 49 -8.4908 2.00000 50 -8.4785 2.00000 51 -8.4278 2.00000 52 -8.4039 2.00000 53 -8.3628 2.00000 54 -8.3326 2.00000 55 -8.3041 2.00000 56 -8.2301 2.00000 57 -8.2110 2.00000 58 -8.1875 2.00000 59 -8.1305 2.00000 60 -8.1043 2.00000 61 -8.0762 2.00000 62 -8.0601 2.00000 63 -8.0062 2.00000 64 -7.9715 2.00000 65 -7.8082 2.00000 66 -7.7854 2.00000 67 -7.6701 2.00000 68 -7.5875 2.00000 69 -7.1478 2.00000 70 -7.0646 2.00000 71 -7.0000 2.00000 72 -6.9158 2.00000 73 -6.8976 2.00000 74 -6.8644 2.00000 75 -6.8472 2.00000 76 -6.7557 2.00000 77 -6.6338 2.00000 78 -6.5412 2.00000 79 -6.5026 2.00000 80 -6.4309 2.00000 81 -6.1481 2.00000 82 -6.1438 2.00000 83 -5.9527 2.00000 84 -5.9520 2.00000 85 -5.3651 2.00000 86 -5.3474 2.00000 87 -5.2462 2.00000 88 -5.1199 2.00000 89 -5.0706 2.00000 90 -5.0594 2.00000 91 -4.9539 2.00000 92 -4.9320 2.00000 93 -4.8359 2.00000 94 -4.8005 2.00000 95 -4.7487 2.00000 96 -4.7054 2.00000 97 -4.6400 2.00000 98 -4.6102 2.00000 99 -4.5678 2.00000 100 -4.5361 2.00000 101 -4.4259 2.00000 102 -4.4064 2.00000 103 -4.3730 2.00000 104 -4.3184 2.00000 105 -3.9746 2.00000 106 -3.9668 2.00000 107 -3.8692 2.00000 108 -3.8643 2.00000 109 -3.7991 2.00000 110 -3.7717 2.00000 111 -3.7371 2.00000 112 -3.7113 2.00000 113 -3.6535 2.00000 114 -3.5340 2.00000 115 -3.5238 2.00000 116 -3.4833 2.00000 117 -3.4600 2.00000 118 -3.4539 2.00000 119 -3.4206 2.00000 120 -3.3852 2.00000 121 -3.3477 2.00000 122 -3.3209 2.00000 123 -3.2868 2.00000 124 -3.2778 2.00000 125 -3.0934 2.00000 126 -3.0768 2.00000 127 -2.7678 2.00000 128 -2.7569 2.00000 129 -2.6669 2.00000 130 -2.5797 2.00000 131 -2.5428 2.00000 132 -2.5047 2.00000 133 -2.4803 2.00000 134 -2.3328 2.00000 135 -2.3172 2.00000 136 -2.2964 2.00000 137 -2.2768 2.00000 138 -2.2693 2.00000 139 -2.2440 2.00000 140 -2.1960 2.00000 141 -2.1724 2.00000 142 -2.1094 2.00000 143 -2.0122 2.00000 144 -1.9998 2.00000 145 -1.9503 2.00000 146 -1.8974 2.00000 147 -1.8551 2.00000 148 -1.8365 2.00000 149 -1.8012 2.00000 150 -1.7940 2.00000 151 -1.7415 2.00000 152 -1.7216 2.00000 153 -1.7104 2.00000 154 -1.6933 2.00000 155 -1.6727 2.00000 156 -1.6626 2.00000 157 -1.6376 2.00000 158 -1.6204 2.00000 159 -1.6086 2.00000 160 -1.4625 2.00000 161 5.3384 0.00000 162 5.4747 0.00000 163 5.6835 0.00000 164 5.9848 0.00000 165 6.0998 0.00000 166 6.2074 0.00000 167 6.3308 0.00000 168 6.5939 0.00000 169 6.6922 0.00000 170 6.7392 0.00000 171 6.8551 0.00000 172 7.0170 0.00000 173 7.1129 0.00000 174 7.1527 0.00000 175 7.2470 0.00000 176 7.2950 0.00000 177 7.3438 0.00000 178 7.3753 0.00000 179 7.4072 0.00000 180 7.4783 0.00000 181 7.4983 0.00000 182 7.6159 0.00000 183 7.6296 0.00000 184 7.7332 0.00000 185 7.7735 0.00000 186 7.8436 0.00000 187 7.9230 0.00000 188 7.9549 0.00000 189 8.0896 0.00000 190 8.1608 0.00000 191 8.2707 0.00000 192 8.3871 0.00000 193 8.5016 0.00000 194 8.6063 0.00000 195 8.7270 0.00000 196 8.8133 0.00000 197 8.8801 0.00000 198 9.0145 0.00000 199 9.0661 0.00000 200 9.1540 0.00000 201 9.3033 0.00000 202 9.4080 0.00000 203 9.4607 0.00000 204 9.5288 0.00000 205 9.5745 0.00000 206 9.6935 0.00000 207 9.7650 0.00000 208 9.8611 0.00000 209 9.9292 0.00000 210 10.0421 0.00000 211 10.0577 0.00000 212 10.0897 0.00000 213 10.1732 0.00000 214 10.2705 0.00000 215 10.4629 0.00000 216 10.4932 0.00000 217 10.5483 0.00000 218 10.5725 0.00000 219 10.6304 0.00000 220 10.6685 0.00000 221 10.7705 0.00000 222 10.8352 0.00000 223 10.9107 0.00000 224 10.9533 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.581 0.000 0.000 -0.000 0.000 0.000 -0.000 9.581 30.484 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 7.080 0.001 -0.000 10.445 0.001 -0.001 0.000 0.000 0.001 7.080 0.001 0.001 10.445 0.001 -0.000 -0.000 -0.000 0.001 7.081 -0.001 0.001 10.447 0.000 0.000 10.445 0.001 -0.001 14.554 0.002 -0.001 0.000 0.000 0.001 10.445 0.001 0.002 14.554 0.002 -0.000 -0.000 -0.001 0.001 10.447 -0.001 0.002 14.556 -0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.929 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.002 0.007 -0.004 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.114 -0.001 0.003 -0.013 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.114 0.002 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.109 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.012 0.003 0.007 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.013 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.016 -0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2863418 Edisp (eV): -5.86263 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 463.88977 463.88977 463.88977 Ewald -3690.63016 -3148.11321 -3794.23722 0.00000 0.00000 1056.50214 Hartree 2554.15051 2799.56456 2560.93182 -0.00001 -0.00001 434.30063 E(xc) -1474.31935 -1471.99189 -1474.93832 0.00023 0.00003 3.57042 Local -3362.83865 -4083.05852 -3298.88494 0.00301 -0.00002 -1331.44556 n-local -850.36519 -852.06950 -852.92742 -0.00093 0.00011 4.08799 augment 214.37998 210.36422 216.04242 -0.00102 -0.00033 -10.00110 Kinetic 6154.42617 6094.28448 6184.70427 -0.00012 0.00017 -154.15740 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.98052 -7.81090 -8.16711 0.00000 0.00000 0.28146 ------------------------------------------------------------------------------------- Total 0.71256 5.05901 -3.58673 0.00000 0.00000 3.13859 in kB 1.34123 9.52240 -6.75119 0.00000 0.00000 5.90767 external pressure = 1.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 851.20 direct lattice vectors reciprocal lattice vectors 9.987810719 0.000000000 -0.060577142 0.100219903 -0.140285695 0.016135230 4.993905360 3.564155285 -0.030288571 0.000000000 0.280571389 0.000000000 -3.853435937 0.000000000 23.934643404 0.000253651 0.000000000 0.041821280 length of vectors 9.987994421 6.135406346 24.242857162 0.173160188 0.280571389 0.041822049 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.293E-13 0.338E-13 -.649E-13 -.116E-14 -.118E-13 -.597E-13 0.202E-27 0.000E+00 0.000E+00 -.285E-13 0.154E-12 -.128E-11 -.165E-13 -.254E-13 0.582E-13 -.716E-14 -.107E-13 0.666E-13 0.505E-28 0.000E+00 0.404E-27 0.699E-13 0.247E-13 0.197E-11 -.311E-05 -.622E+01 0.981E-05 -.262E-11 0.544E+01 -.177E-11 -.124E-15 0.104E+01 -.607E-18 0.173E-06 0.688E-02 -.535E-06 0.311E-05 0.622E+01 -.981E-05 0.260E-11 -.544E+01 0.176E-11 0.103E-15 -.104E+01 0.439E-18 -.173E-06 -.688E-02 0.535E-06 -.153E+02 -.373E+01 -.156E+02 0.156E+02 0.345E+01 0.162E+02 -.145E+00 0.713E+00 -.117E+01 -.621E-03 -.740E-02 0.328E-01 0.153E+02 -.373E+01 0.156E+02 -.156E+02 0.345E+01 -.162E+02 0.145E+00 0.713E+00 0.117E+01 0.619E-03 -.740E-02 -.328E-01 0.153E+02 0.373E+01 0.156E+02 -.156E+02 -.345E+01 -.162E+02 0.145E+00 -.713E+00 0.117E+01 0.621E-03 0.740E-02 -.328E-01 -.153E+02 0.373E+01 -.156E+02 0.156E+02 -.345E+01 0.162E+02 -.145E+00 -.713E+00 -.117E+01 -.619E-03 0.740E-02 0.328E-01 0.138E+03 -.152E+03 -.577E+02 -.166E+03 0.181E+03 0.675E+02 0.279E+02 -.289E+02 -.100E+02 -.835E-01 0.608E-01 0.734E-01 -.138E+03 -.152E+03 0.577E+02 0.166E+03 0.181E+03 -.675E+02 -.279E+02 -.289E+02 0.100E+02 0.835E-01 0.608E-01 -.734E-01 -.138E+03 0.152E+03 0.577E+02 0.166E+03 -.181E+03 -.675E+02 -.279E+02 0.289E+02 0.100E+02 0.835E-01 -.608E-01 -.734E-01 0.138E+03 0.152E+03 -.577E+02 -.166E+03 -.181E+03 0.675E+02 0.279E+02 0.289E+02 -.100E+02 -.835E-01 -.608E-01 0.734E-01 -.155E+03 0.643E+01 -.165E+03 0.185E+03 -.712E+01 0.197E+03 -.296E+02 0.674E+00 -.316E+02 0.686E-01 -.212E-01 0.724E-01 0.155E+03 0.643E+01 0.165E+03 -.185E+03 -.712E+01 -.197E+03 0.296E+02 0.674E+00 0.316E+02 -.686E-01 -.212E-01 -.724E-01 0.155E+03 -.643E+01 0.165E+03 -.185E+03 0.712E+01 -.197E+03 0.296E+02 -.674E+00 0.316E+02 -.686E-01 0.212E-01 -.724E-01 -.155E+03 -.643E+01 -.165E+03 0.185E+03 0.712E+01 0.197E+03 -.296E+02 -.674E+00 -.316E+02 0.686E-01 0.212E-01 0.724E-01 -.105E+03 -.584E+02 0.193E+03 0.121E+03 0.671E+02 -.229E+03 -.160E+02 -.885E+01 0.371E+02 0.612E-01 0.580E-02 -.437E-01 0.105E+03 -.584E+02 -.193E+03 -.121E+03 0.671E+02 0.229E+03 0.160E+02 -.885E+01 -.371E+02 -.612E-01 0.581E-02 0.437E-01 0.105E+03 0.584E+02 -.193E+03 -.121E+03 -.671E+02 0.229E+03 0.160E+02 0.885E+01 -.371E+02 -.612E-01 -.580E-02 0.437E-01 -.105E+03 0.584E+02 0.193E+03 0.121E+03 -.671E+02 -.229E+03 -.160E+02 0.885E+01 0.371E+02 0.612E-01 -.581E-02 -.437E-01 0.992E+02 0.210E+03 -.137E+02 -.120E+03 -.247E+03 0.120E+02 0.204E+02 0.375E+02 0.166E+01 -.559E-01 -.950E-01 0.515E-01 -.992E+02 0.210E+03 0.137E+02 0.120E+03 -.247E+03 -.120E+02 -.204E+02 0.375E+02 -.166E+01 0.559E-01 -.950E-01 -.515E-01 -.992E+02 -.210E+03 0.137E+02 0.120E+03 0.247E+03 -.120E+02 -.204E+02 -.375E+02 -.166E+01 0.559E-01 0.950E-01 -.515E-01 0.992E+02 -.210E+03 -.137E+02 -.120E+03 0.247E+03 0.120E+02 0.204E+02 -.375E+02 0.166E+01 -.559E-01 0.950E-01 0.515E-01 -.332E+02 -.279E+02 0.399E+02 0.405E+02 0.172E+02 -.725E+02 -.695E+01 0.104E+02 0.326E+02 -.253E-01 -.366E-02 0.542E-01 0.332E+02 -.279E+02 -.399E+02 -.405E+02 0.172E+02 0.725E+02 0.695E+01 0.104E+02 -.326E+02 0.254E-01 -.366E-02 -.542E-01 0.332E+02 0.279E+02 -.399E+02 -.405E+02 -.172E+02 0.725E+02 0.695E+01 -.104E+02 -.326E+02 0.253E-01 0.366E-02 -.542E-01 -.332E+02 0.279E+02 0.399E+02 0.405E+02 -.172E+02 -.725E+02 -.695E+01 -.104E+02 0.326E+02 -.254E-01 0.366E-02 0.542E-01 0.409E+02 -.296E+02 -.608E+01 -.535E+02 0.603E+02 -.413E+01 0.127E+02 -.305E+02 0.102E+02 0.700E-02 -.264E-01 0.493E-01 -.409E+02 -.296E+02 0.608E+01 0.535E+02 0.603E+02 0.413E+01 -.127E+02 -.305E+02 -.102E+02 -.700E-02 -.264E-01 -.493E-01 -.409E+02 0.296E+02 0.608E+01 0.535E+02 -.603E+02 0.413E+01 -.127E+02 0.305E+02 -.102E+02 -.700E-02 0.264E-01 -.493E-01 0.409E+02 0.296E+02 -.608E+01 -.535E+02 -.603E+02 -.413E+01 0.127E+02 0.305E+02 0.102E+02 0.700E-02 0.264E-01 0.493E-01 -.594E+01 0.481E+02 -.296E+02 0.367E+02 -.645E+02 0.293E+02 -.306E+02 0.168E+02 0.981E+00 0.192E-02 0.994E-02 0.244E-01 0.594E+01 0.481E+02 0.296E+02 -.367E+02 -.645E+02 -.293E+02 0.306E+02 0.168E+02 -.981E+00 -.192E-02 0.994E-02 -.244E-01 0.594E+01 -.481E+02 0.296E+02 -.367E+02 0.645E+02 -.293E+02 0.306E+02 -.168E+02 -.981E+00 -.192E-02 -.994E-02 -.244E-01 -.594E+01 -.481E+02 -.296E+02 0.367E+02 0.645E+02 0.293E+02 -.306E+02 -.168E+02 0.981E+00 0.192E-02 -.994E-02 0.244E-01 0.228E+00 0.340E+01 0.545E+02 0.133E+01 -.105E+02 -.903E+02 -.142E+01 0.689E+01 0.358E+02 0.511E-01 -.200E-01 0.144E-01 -.228E+00 0.340E+01 -.545E+02 -.133E+01 -.105E+02 0.903E+02 0.142E+01 0.689E+01 -.358E+02 -.511E-01 -.200E-01 -.144E-01 -.228E+00 -.340E+01 -.545E+02 -.133E+01 0.105E+02 0.903E+02 0.142E+01 -.689E+01 -.358E+02 -.511E-01 0.200E-01 -.144E-01 0.228E+00 -.340E+01 0.545E+02 0.133E+01 0.105E+02 -.903E+02 -.142E+01 -.689E+01 0.358E+02 0.511E-01 0.200E-01 0.144E-01 0.502E+01 -.264E+02 -.551E+01 0.958E+01 0.557E+02 0.561E+01 -.149E+02 -.292E+02 -.163E+00 0.463E-03 -.557E-02 0.143E-01 -.502E+01 -.264E+02 0.551E+01 -.958E+01 0.557E+02 -.561E+01 0.149E+02 -.292E+02 0.163E+00 -.464E-03 -.557E-02 -.143E-01 -.502E+01 0.264E+02 0.551E+01 -.958E+01 -.557E+02 -.561E+01 0.149E+02 0.292E+02 0.163E+00 -.463E-03 0.557E-02 -.143E-01 0.502E+01 0.264E+02 -.551E+01 0.958E+01 -.557E+02 0.561E+01 -.149E+02 0.292E+02 -.163E+00 0.464E-03 0.557E-02 0.143E-01 0.101E+02 -.129E+02 -.168E+02 -.914E+01 0.147E+02 0.508E+02 -.984E+00 -.144E+01 -.340E+02 0.199E-01 0.112E-01 -.472E-02 -.101E+02 -.129E+02 0.168E+02 0.914E+01 0.147E+02 -.508E+02 0.984E+00 -.144E+01 0.340E+02 -.199E-01 0.112E-01 0.472E-02 -.101E+02 0.129E+02 0.168E+02 0.914E+01 -.147E+02 -.508E+02 0.984E+00 0.144E+01 0.340E+02 -.199E-01 -.112E-01 0.472E-02 0.101E+02 0.129E+02 -.168E+02 -.914E+01 -.147E+02 0.508E+02 -.984E+00 0.144E+01 -.340E+02 0.199E-01 -.112E-01 -.472E-02 -.292E+02 0.324E+01 -.452E+02 0.333E+02 -.512E+01 0.511E+02 -.423E+01 0.211E+01 -.606E+01 -.340E-02 0.636E-03 0.125E-01 0.292E+02 0.324E+01 0.452E+02 -.333E+02 -.512E+01 -.511E+02 0.423E+01 0.211E+01 0.606E+01 0.340E-02 0.636E-03 -.125E-01 0.292E+02 -.324E+01 0.452E+02 -.333E+02 0.512E+01 -.511E+02 0.423E+01 -.211E+01 0.606E+01 0.340E-02 -.636E-03 -.125E-01 -.292E+02 -.324E+01 -.452E+02 0.333E+02 0.512E+01 0.511E+02 -.423E+01 -.211E+01 -.606E+01 -.340E-02 -.636E-03 0.125E-01 0.244E+02 -.471E+02 -.844E+01 -.295E+02 0.533E+02 0.102E+02 0.500E+01 -.595E+01 -.160E+01 -.350E-02 0.183E-02 0.850E-02 -.244E+02 -.471E+02 0.844E+01 0.295E+02 0.533E+02 -.102E+02 -.500E+01 -.595E+01 0.160E+01 0.350E-02 0.183E-02 -.850E-02 -.244E+02 0.471E+02 0.844E+01 0.295E+02 -.533E+02 -.102E+02 -.500E+01 0.595E+01 0.160E+01 0.350E-02 -.183E-02 -.850E-02 0.244E+02 0.471E+02 -.844E+01 -.295E+02 -.533E+02 0.102E+02 0.500E+01 0.595E+01 -.160E+01 -.350E-02 -.183E-02 0.850E-02 0.273E+02 0.442E+02 0.652E+01 -.314E+02 -.510E+02 -.692E+01 0.404E+01 0.666E+01 0.432E+00 0.214E-02 -.230E-02 0.803E-02 -.273E+02 0.442E+02 -.652E+01 0.314E+02 -.510E+02 0.692E+01 -.404E+01 0.666E+01 -.432E+00 -.214E-02 -.230E-02 -.803E-02 -.273E+02 -.442E+02 -.652E+01 0.314E+02 0.510E+02 0.692E+01 -.404E+01 -.666E+01 -.432E+00 -.214E-02 0.230E-02 -.803E-02 0.273E+02 -.442E+02 0.652E+01 -.314E+02 0.510E+02 -.692E+01 0.404E+01 -.666E+01 0.432E+00 0.214E-02 0.230E-02 0.803E-02 -.371E+02 0.145E+02 -.344E+02 0.436E+02 -.157E+02 0.386E+02 -.656E+01 0.105E+01 -.421E+01 0.127E-02 -.347E-02 0.882E-02 0.371E+02 0.145E+02 0.344E+02 -.436E+02 -.157E+02 -.386E+02 0.656E+01 0.105E+01 0.421E+01 -.127E-02 -.347E-02 -.882E-02 0.371E+02 -.145E+02 0.344E+02 -.436E+02 0.157E+02 -.386E+02 0.656E+01 -.105E+01 0.421E+01 -.127E-02 0.347E-02 -.882E-02 -.371E+02 -.145E+02 -.344E+02 0.436E+02 0.157E+02 0.386E+02 -.656E+01 -.105E+01 -.421E+01 0.127E-02 0.347E-02 0.882E-02 0.211E+02 -.262E+02 -.423E+02 -.230E+02 0.307E+02 0.477E+02 0.195E+01 -.478E+01 -.576E+01 -.666E-03 -.164E-02 0.108E-01 -.211E+02 -.262E+02 0.423E+02 0.230E+02 0.307E+02 -.477E+02 -.195E+01 -.478E+01 0.576E+01 0.666E-03 -.164E-02 -.108E-01 -.211E+02 0.262E+02 0.423E+02 0.230E+02 -.307E+02 -.477E+02 -.195E+01 0.478E+01 0.576E+01 0.666E-03 0.164E-02 -.108E-01 0.211E+02 0.262E+02 -.423E+02 -.230E+02 -.307E+02 0.477E+02 0.195E+01 0.478E+01 -.576E+01 -.666E-03 0.164E-02 0.108E-01 0.552E+02 0.162E+02 0.276E+02 -.622E+02 -.178E+02 -.332E+02 0.649E+01 0.142E+01 0.526E+01 -.105E-02 0.680E-03 -.125E-03 -.552E+02 0.162E+02 -.276E+02 0.622E+02 -.178E+02 0.332E+02 -.649E+01 0.142E+01 -.526E+01 0.105E-02 0.680E-03 0.125E-03 -.552E+02 -.162E+02 -.276E+02 0.622E+02 0.178E+02 0.332E+02 -.649E+01 -.142E+01 -.526E+01 0.105E-02 -.680E-03 0.125E-03 0.552E+02 -.162E+02 0.276E+02 -.622E+02 0.178E+02 -.332E+02 0.649E+01 -.142E+01 0.526E+01 -.105E-02 -.680E-03 -.125E-03 0.316E+02 0.282E+02 -.387E+02 -.364E+02 -.312E+02 0.440E+02 0.471E+01 0.306E+01 -.543E+01 0.142E-02 0.172E-02 0.357E-02 -.316E+02 0.282E+02 0.387E+02 0.364E+02 -.312E+02 -.440E+02 -.471E+01 0.306E+01 0.543E+01 -.142E-02 0.172E-02 -.357E-02 -.316E+02 -.282E+02 0.387E+02 0.364E+02 0.312E+02 -.440E+02 -.471E+01 -.306E+01 0.543E+01 -.142E-02 -.172E-02 -.357E-02 0.316E+02 -.282E+02 -.387E+02 -.364E+02 0.312E+02 0.440E+02 0.471E+01 -.306E+01 -.543E+01 0.142E-02 -.172E-02 0.357E-02 -.235E+02 -.389E+02 -.178E+02 0.269E+02 0.446E+02 0.210E+02 -.359E+01 -.554E+01 -.332E+01 0.298E-02 -.456E-02 -.306E-03 0.235E+02 -.389E+02 0.178E+02 -.269E+02 0.446E+02 -.210E+02 0.359E+01 -.554E+01 0.332E+01 -.298E-02 -.456E-02 0.306E-03 0.235E+02 0.389E+02 0.178E+02 -.269E+02 -.446E+02 -.210E+02 0.359E+01 0.554E+01 0.332E+01 -.298E-02 0.456E-02 0.306E-03 -.235E+02 0.389E+02 -.178E+02 0.269E+02 -.446E+02 0.210E+02 -.359E+01 0.554E+01 -.332E+01 0.298E-02 0.456E-02 -.306E-03 -.131E+02 0.453E+02 -.236E+02 0.159E+02 -.517E+02 0.273E+02 -.286E+01 0.627E+01 -.372E+01 -.141E-02 0.360E-03 0.103E-02 0.131E+02 0.453E+02 0.236E+02 -.159E+02 -.517E+02 -.273E+02 0.286E+01 0.627E+01 0.372E+01 0.141E-02 0.360E-03 -.103E-02 0.131E+02 -.453E+02 0.236E+02 -.159E+02 0.517E+02 -.273E+02 0.286E+01 -.627E+01 0.372E+01 0.141E-02 -.360E-03 -.103E-02 -.131E+02 -.453E+02 -.236E+02 0.159E+02 0.517E+02 0.273E+02 -.286E+01 -.627E+01 -.372E+01 -.141E-02 -.360E-03 0.103E-02 0.592E+02 0.111E+02 0.193E+02 -.663E+02 -.126E+02 -.223E+02 0.723E+01 0.140E+01 0.291E+01 0.766E-03 0.136E-02 0.570E-02 -.592E+02 0.111E+02 -.193E+02 0.663E+02 -.126E+02 0.223E+02 -.723E+01 0.140E+01 -.291E+01 -.766E-03 0.136E-02 -.570E-02 -.592E+02 -.111E+02 -.193E+02 0.663E+02 0.126E+02 0.223E+02 -.723E+01 -.140E+01 -.291E+01 -.766E-03 -.136E-02 -.570E-02 0.592E+02 -.111E+02 0.193E+02 -.663E+02 0.126E+02 -.223E+02 0.723E+01 -.140E+01 0.291E+01 0.766E-03 -.136E-02 0.570E-02 0.751E+01 0.401E+02 0.375E+02 -.862E+01 -.472E+02 -.419E+02 0.105E+01 0.684E+01 0.422E+01 0.174E-03 0.193E-02 0.324E-02 -.751E+01 0.401E+02 -.375E+02 0.862E+01 -.472E+02 0.419E+02 -.105E+01 0.684E+01 -.422E+01 -.174E-03 0.193E-02 -.324E-02 -.751E+01 -.401E+02 -.375E+02 0.862E+01 0.472E+02 0.419E+02 -.105E+01 -.684E+01 -.422E+01 -.174E-03 -.193E-02 -.324E-02 0.751E+01 -.401E+02 0.375E+02 -.862E+01 0.472E+02 -.419E+02 0.105E+01 -.684E+01 0.422E+01 0.174E-03 -.193E-02 0.324E-02 0.514E+01 -.399E+02 0.376E+02 -.568E+01 0.462E+02 -.422E+02 0.523E+00 -.637E+01 0.463E+01 0.201E-02 0.117E-02 0.336E-02 -.514E+01 -.399E+02 -.376E+02 0.568E+01 0.462E+02 0.422E+02 -.523E+00 -.637E+01 -.463E+01 -.201E-02 0.117E-02 -.336E-02 -.514E+01 0.399E+02 -.376E+02 0.568E+01 -.462E+02 0.422E+02 -.523E+00 0.637E+01 -.463E+01 -.201E-02 -.117E-02 -.336E-02 0.514E+01 0.399E+02 0.376E+02 -.568E+01 -.462E+02 -.422E+02 0.523E+00 0.637E+01 0.463E+01 0.201E-02 -.117E-02 0.336E-02 ----------------------------------------------------------------------------------------------- 0.553E-10 0.222E-10 0.659E-10 -.666E-13 0.639E-13 0.242E-12 0.777E-15 0.355E-14 -.169E-13 -.579E-11 -.266E-11 0.448E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.92672 0.00000 11.96732 0.000000 0.000000 0.000000 4.03055 3.12248 5.95337 -0.000000 0.251555 0.000000 7.09773 0.44167 17.89041 0.000000 -0.251555 0.000000 8.21633 3.18404 2.90112 0.095969 0.423522 -0.597784 9.83257 3.18404 8.94505 -0.095969 0.423522 0.597784 2.91195 0.38011 20.94266 -0.095969 -0.423522 0.597784 1.29571 0.38011 14.89873 0.095969 -0.423522 -0.597784 2.22145 0.68846 3.25617 0.078813 -0.118219 -0.185549 5.83964 0.68846 8.65057 -0.078813 -0.118219 0.185549 8.90683 2.87569 20.58761 -0.078813 0.118219 0.185549 5.28864 2.87569 15.19321 0.078813 0.118219 -0.185549 9.23660 3.13289 3.97338 0.016010 -0.039038 -0.178180 8.81230 3.13289 7.87279 -0.016010 -0.039038 0.178180 1.89168 0.43126 19.87040 -0.016010 0.039038 0.178180 2.31598 0.43126 15.97099 0.016010 0.039038 -0.178180 8.85546 3.50749 1.55726 -0.335826 -0.214382 0.840397 9.19345 3.50749 10.28891 0.335826 -0.214382 -0.840397 2.27282 0.05666 22.28652 0.335826 0.214382 -0.840397 1.93483 0.05666 13.55487 -0.335826 0.214382 0.840397 7.51918 1.87294 2.77770 0.043847 -0.137869 0.001543 10.52973 1.87294 9.06847 -0.043847 -0.137869 -0.001543 3.60910 1.69122 21.06608 -0.043847 0.137869 -0.001543 0.59855 1.69122 14.77531 0.043847 0.137869 0.001543 10.71645 1.57137 1.04582 0.281439 -0.311729 0.037533 7.33246 1.57137 10.80035 -0.281439 -0.311729 -0.037533 0.41183 1.99279 22.79796 -0.281439 0.311729 -0.037533 3.79582 1.99279 13.04343 0.281439 0.311729 0.037533 5.09484 2.33452 1.61134 0.124835 0.243112 0.064434 2.96625 2.33452 10.29540 -0.124835 0.243112 -0.064434 6.03344 1.22963 22.23243 -0.124835 -0.243112 -0.064434 8.16203 1.22963 13.54838 0.124835 -0.243112 0.064434 8.02723 0.36645 0.46623 0.188569 0.429635 0.645240 0.03386 0.36645 11.44052 -0.188569 0.429635 -0.645240 -1.89286 -0.36645 23.40784 -0.188569 -0.429635 -0.645240 6.10052 -0.36645 12.43355 0.188569 -0.429635 0.645240 7.69351 1.09316 6.64049 0.186021 -0.261641 0.067876 10.35540 1.09316 5.20567 -0.186021 -0.261641 -0.067876 3.43477 2.47099 17.20328 -0.186021 0.261641 -0.067876 0.77288 2.47099 18.63810 0.186021 0.261641 0.067876 2.75502 1.74231 6.72921 -0.287730 0.098525 -0.050059 5.30608 1.74231 5.17753 0.287730 0.098525 0.050059 8.37326 1.82184 17.11456 0.287730 -0.098525 0.050059 5.82220 1.82184 18.66625 -0.287730 -0.098525 -0.050059 12.83687 3.13839 4.23135 0.031482 0.374734 -0.035603 5.21203 3.13839 7.61482 -0.031482 0.374734 0.035603 -1.70859 0.42576 19.61243 -0.031482 -0.374734 0.035603 5.91625 0.42576 16.22896 0.031482 -0.374734 -0.035603 1.26010 1.31236 1.90381 -0.181369 0.204207 -0.134277 6.80099 1.31236 10.00293 0.181369 0.204207 0.134277 -0.11963 2.25180 22.00054 0.181369 -0.204207 0.134277 4.32729 2.25180 13.84084 -0.181369 -0.204207 -0.134277 10.10048 2.30318 1.27196 -0.092229 0.192024 0.132342 7.94843 2.30318 10.57421 0.092229 0.192024 -0.132342 1.02780 1.26098 22.57182 0.092229 -0.192024 -0.132342 3.17985 1.26098 13.26957 -0.092229 -0.192024 0.132342 4.60293 1.48042 1.56930 -0.041406 -0.154604 0.007330 3.45816 1.48042 10.33745 0.041406 -0.154604 -0.007330 6.52535 2.08374 22.27448 0.041406 0.154604 -0.007330 7.67012 2.08374 13.50633 -0.041406 0.154604 0.007330 5.91748 2.18333 2.13355 -0.120881 -0.117973 -0.037950 2.14361 2.18333 9.77320 0.120881 -0.117973 0.037950 5.21080 1.38082 21.71023 0.120881 0.117973 0.037950 8.98467 1.38082 14.07058 -0.120881 0.117973 -0.037950 7.75662 0.98515 1.19354 0.131014 -0.303772 -0.299539 0.30447 0.98515 10.71321 -0.131014 -0.303772 0.299539 3.37166 2.57900 22.65024 -0.131014 0.303772 0.299539 10.82381 2.57900 13.13057 0.131014 0.303772 -0.299539 7.27403 0.22320 -0.12802 -0.442055 -0.087958 -0.342393 0.78706 0.22320 12.03476 0.442055 -0.087958 0.342393 7.70769 3.34095 0.03715 0.442055 0.087958 0.342393 10.34122 3.34095 11.80901 -0.442055 0.087958 -0.342393 7.10320 0.71501 7.34180 -0.026908 0.047217 -0.076609 0.95789 0.71501 4.56494 0.026908 0.047217 0.076609 4.02508 2.84915 16.50198 0.026908 -0.047217 0.076609 10.17039 2.84915 19.27884 -0.026908 -0.047217 -0.076609 8.17247 1.83592 7.10813 -0.126917 0.073189 -0.095047 9.87643 1.83592 4.73804 0.126917 0.073189 0.095047 2.95581 1.72824 16.73565 0.126917 -0.073189 0.095047 1.25185 1.72824 19.10574 -0.126917 -0.073189 -0.095047 3.10004 0.94176 7.19223 -0.065821 -0.108905 0.025436 4.96106 0.94176 4.71451 0.065821 -0.108905 -0.025436 8.02824 2.62240 16.65154 0.065821 0.108905 -0.025436 6.16722 2.62240 19.12927 -0.065821 0.108905 0.025436 1.85626 1.54743 6.36906 0.146230 -0.037102 -0.019567 6.20483 1.54743 5.53768 -0.146230 -0.037102 0.019567 -0.71579 2.01672 17.53529 -0.146230 0.037102 0.019567 4.92345 2.01672 18.30609 0.146230 0.037102 -0.019567 2.72410 2.32308 3.76383 -0.037709 -0.242109 -0.135571 5.33699 2.32308 8.14292 0.037709 -0.242109 0.135571 -1.58363 1.24107 20.14053 0.037709 0.242109 0.135571 5.79129 1.24107 15.70086 -0.037709 0.242109 -0.135571 7.77983 0.35879 3.66563 -0.002150 -0.040651 0.041484 0.28126 0.35879 8.24112 0.002150 -0.040651 -0.041484 3.34845 3.20536 20.17815 0.002150 0.040651 -0.041484 10.84702 3.20536 15.60266 -0.002150 0.040651 0.041484 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.3569912409 eV energy without entropy= -511.3569912409 energy(sigma->0) = -511.35699124 d Force =-0.2033650E-01[-0.171E+00, 0.131E+00] d Energy =-0.5114706E-01 0.308E-01 d Force = 0.1029711E+03[ 0.100E+03, 0.106E+03] d Ewald = 0.1562566E+03-0.533E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4364193E+00 (-0.4609435E+01) number of electron 319.9999966 magnetization augmentation part 24.8093385 magnetization free energy = -0.505931497566E+03 energy without entropy= -0.505931497566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2522594E+00 (-0.1422056E+00) number of electron 319.9999966 magnetization augmentation part 24.5525106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 1.1301 free energy = -0.505679238144E+03 energy without entropy= -0.505679238144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3091450E-01 (-0.1377584E-01) number of electron 319.9999966 magnetization augmentation part 24.5006091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1886 1.1886 1.1886 free energy = -0.505648323646E+03 energy without entropy= -0.505648323646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2323140E-02 (-0.1536179E-02) number of electron 319.9999966 magnetization augmentation part 24.5319774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 1.6093 0.9646 0.9646 free energy = -0.505646000506E+03 energy without entropy= -0.505646000506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.4598848E-03 (-0.2347155E-03) number of electron 319.9999966 magnetization augmentation part 24.5319774 magnetization free energy = -0.505645540621E+03 energy without entropy= -0.505645540621E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9238 2 -38.9239 3 -39.2587 4 -39.2587 5 -95.7185 6 -95.7185 7 -95.7185 8 -95.7185 9 -75.3762 10 -75.3762 11 -75.3762 12 -75.3762 13 -75.3618 14 -75.3618 15 -75.3618 16 -75.3618 17 -75.3046 18 -75.3046 19 -75.3046 20 -75.3046 21 -75.3805 22 -75.3805 23 -75.3805 24 -75.3805 25 -75.3227 26 -75.3227 27 -75.3227 28 -75.3227 29 -75.1518 30 -75.1518 31 -75.1518 32 -75.1518 33 -75.4325 34 -75.4325 35 -75.4325 36 -75.4325 37 -75.7236 38 -75.7236 39 -75.7236 40 -75.7236 41 -75.4434 42 -75.4435 43 -75.4434 44 -75.4435 45 -75.5123 46 -75.5123 47 -75.5123 48 -75.5123 49 -38.8867 50 -38.8868 51 -38.8867 52 -38.8868 53 -38.8923 54 -38.8922 55 -38.8923 56 -38.8922 57 -38.6622 58 -38.6622 59 -38.6622 60 -38.6622 61 -38.8050 62 -38.8050 63 -38.8050 64 -38.8050 65 -39.0206 66 -39.0206 67 -39.0206 68 -39.0206 69 -39.1206 70 -39.1205 71 -39.1206 72 -39.1205 73 -39.1811 74 -39.1811 75 -39.1811 76 -39.1811 77 -38.9022 78 -38.9022 79 -38.9022 80 -38.9022 81 -38.9021 82 -38.9020 83 -38.9021 84 -38.9020 85 -39.0275 86 -39.0275 87 -39.0275 88 -39.0275 89 -39.0728 90 -39.0728 91 -39.0728 92 -39.0728 93 -39.0236 94 -39.0236 95 -39.0236 96 -39.0236 E-fermi : -1.2071 XC(G=0): -8.3146 alpha+bet : -6.7624 Fermi energy: -1.2070850436 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1134 2.00000 2 -24.1122 2.00000 3 -24.1113 2.00000 4 -24.1101 2.00000 5 -20.6302 2.00000 6 -20.6216 2.00000 7 -20.4459 2.00000 8 -20.3844 2.00000 9 -20.3725 2.00000 10 -20.3149 2.00000 11 -20.2386 2.00000 12 -20.2321 2.00000 13 -20.2120 2.00000 14 -20.1858 2.00000 15 -20.1815 2.00000 16 -20.1527 2.00000 17 -20.1204 2.00000 18 -20.1104 2.00000 19 -20.0916 2.00000 20 -20.0854 2.00000 21 -20.0611 2.00000 22 -20.0453 2.00000 23 -20.0121 2.00000 24 -20.0093 2.00000 25 -19.9862 2.00000 26 -19.9572 2.00000 27 -19.8961 2.00000 28 -19.8821 2.00000 29 -19.8211 2.00000 30 -19.8208 2.00000 31 -19.8125 2.00000 32 -19.8102 2.00000 33 -19.7614 2.00000 34 -19.7611 2.00000 35 -19.7292 2.00000 36 -19.7283 2.00000 37 -19.6867 2.00000 38 -19.6663 2.00000 39 -19.6438 2.00000 40 -19.6286 2.00000 41 -9.9961 2.00000 42 -9.9568 2.00000 43 -9.9446 2.00000 44 -9.9032 2.00000 45 -8.7924 2.00000 46 -8.7681 2.00000 47 -8.6995 2.00000 48 -8.6516 2.00000 49 -8.6385 2.00000 50 -8.6176 2.00000 51 -8.5743 2.00000 52 -8.5612 2.00000 53 -8.4609 2.00000 54 -8.4430 2.00000 55 -8.4257 2.00000 56 -8.3983 2.00000 57 -8.3827 2.00000 58 -8.3791 2.00000 59 -8.2840 2.00000 60 -8.2364 2.00000 61 -8.0895 2.00000 62 -8.0742 2.00000 63 -8.0690 2.00000 64 -8.0454 2.00000 65 -7.9779 2.00000 66 -7.9707 2.00000 67 -7.9344 2.00000 68 -7.9206 2.00000 69 -7.2320 2.00000 70 -7.2141 2.00000 71 -7.1919 2.00000 72 -7.1838 2.00000 73 -7.0470 2.00000 74 -6.9845 2.00000 75 -6.8485 2.00000 76 -6.7607 2.00000 77 -6.6459 2.00000 78 -6.6269 2.00000 79 -6.5047 2.00000 80 -6.4975 2.00000 81 -6.0317 2.00000 82 -6.0205 2.00000 83 -5.9896 2.00000 84 -5.9558 2.00000 85 -5.4805 2.00000 86 -5.4583 2.00000 87 -5.3208 2.00000 88 -5.2977 2.00000 89 -5.1299 2.00000 90 -5.1211 2.00000 91 -4.9246 2.00000 92 -4.8652 2.00000 93 -4.8349 2.00000 94 -4.8089 2.00000 95 -4.7994 2.00000 96 -4.7435 2.00000 97 -4.6602 2.00000 98 -4.6512 2.00000 99 -4.6103 2.00000 100 -4.4814 2.00000 101 -4.4678 2.00000 102 -4.4411 2.00000 103 -4.3338 2.00000 104 -4.3075 2.00000 105 -3.8952 2.00000 106 -3.8361 2.00000 107 -3.8031 2.00000 108 -3.7884 2.00000 109 -3.7826 2.00000 110 -3.7592 2.00000 111 -3.7433 2.00000 112 -3.7407 2.00000 113 -3.6216 2.00000 114 -3.6092 2.00000 115 -3.5718 2.00000 116 -3.5092 2.00000 117 -3.4493 2.00000 118 -3.4314 2.00000 119 -3.4299 2.00000 120 -3.4192 2.00000 121 -3.3974 2.00000 122 -3.3903 2.00000 123 -3.3762 2.00000 124 -3.3692 2.00000 125 -3.1988 2.00000 126 -3.1876 2.00000 127 -3.1164 2.00000 128 -3.1154 2.00000 129 -2.8842 2.00000 130 -2.8817 2.00000 131 -2.4661 2.00000 132 -2.4610 2.00000 133 -2.4365 2.00000 134 -2.4364 2.00000 135 -2.4299 2.00000 136 -2.4187 2.00000 137 -2.3172 2.00000 138 -2.2663 2.00000 139 -2.2370 2.00000 140 -2.2272 2.00000 141 -2.2226 2.00000 142 -2.1506 2.00000 143 -2.1191 2.00000 144 -2.0740 2.00000 145 -1.9096 2.00000 146 -1.8963 2.00000 147 -1.8590 2.00000 148 -1.8219 2.00000 149 -1.7630 2.00000 150 -1.7616 2.00000 151 -1.7482 2.00000 152 -1.7419 2.00000 153 -1.7293 2.00000 154 -1.7285 2.00000 155 -1.7241 2.00000 156 -1.7216 2.00000 157 -1.6956 2.00000 158 -1.6449 2.00000 159 -1.5746 2.00000 160 -1.5528 2.00000 161 3.8256 0.00000 162 4.2610 0.00000 163 4.3042 0.00000 164 5.1619 0.00000 165 5.6677 0.00000 166 6.3483 0.00000 167 6.8055 0.00000 168 6.8182 0.00000 169 6.8824 0.00000 170 7.0015 0.00000 171 7.0678 0.00000 172 7.1634 0.00000 173 7.1772 0.00000 174 7.1897 0.00000 175 7.3051 0.00000 176 7.3126 0.00000 177 7.3994 0.00000 178 7.4660 0.00000 179 7.5473 0.00000 180 7.7536 0.00000 181 7.7608 0.00000 182 7.8501 0.00000 183 7.9463 0.00000 184 7.9835 0.00000 185 8.0849 0.00000 186 8.0869 0.00000 187 8.1757 0.00000 188 8.2902 0.00000 189 8.4156 0.00000 190 8.4629 0.00000 191 8.5411 0.00000 192 8.6023 0.00000 193 8.6104 0.00000 194 8.6571 0.00000 195 8.9070 0.00000 196 8.9348 0.00000 197 8.9860 0.00000 198 9.1127 0.00000 199 9.1183 0.00000 200 9.1290 0.00000 201 9.1345 0.00000 202 9.2820 0.00000 203 9.3191 0.00000 204 9.4320 0.00000 205 9.4678 0.00000 206 9.5404 0.00000 207 9.5669 0.00000 208 9.6159 0.00000 209 9.6973 0.00000 210 9.7129 0.00000 211 9.7488 0.00000 212 9.7767 0.00000 213 10.1133 0.00000 214 10.1513 0.00000 215 10.2079 0.00000 216 10.2527 0.00000 217 10.2670 0.00000 218 10.3771 0.00000 219 10.3841 0.00000 220 10.5245 0.00000 221 10.5315 0.00000 222 10.5651 0.00000 223 10.6271 0.00000 224 10.6905 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1080 2.00000 2 -24.1072 2.00000 3 -24.1064 2.00000 4 -24.1052 2.00000 5 -20.5970 2.00000 6 -20.5950 2.00000 7 -20.4631 2.00000 8 -20.4413 2.00000 9 -20.3746 2.00000 10 -20.3499 2.00000 11 -20.3101 2.00000 12 -20.2943 2.00000 13 -20.2665 2.00000 14 -20.2208 2.00000 15 -20.1903 2.00000 16 -20.1734 2.00000 17 -20.1470 2.00000 18 -20.1272 2.00000 19 -20.1132 2.00000 20 -20.0960 2.00000 21 -20.0758 2.00000 22 -20.0577 2.00000 23 -20.0508 2.00000 24 -19.9890 2.00000 25 -19.9775 2.00000 26 -19.9655 2.00000 27 -19.9442 2.00000 28 -19.9204 2.00000 29 -19.8129 2.00000 30 -19.7922 2.00000 31 -19.7864 2.00000 32 -19.7853 2.00000 33 -19.7505 2.00000 34 -19.7366 2.00000 35 -19.7284 2.00000 36 -19.7129 2.00000 37 -19.6041 2.00000 38 -19.5695 2.00000 39 -19.5443 2.00000 40 -19.5195 2.00000 41 -10.2007 2.00000 42 -10.1534 2.00000 43 -10.1214 2.00000 44 -10.0644 2.00000 45 -8.7634 2.00000 46 -8.7404 2.00000 47 -8.6271 2.00000 48 -8.6185 2.00000 49 -8.5828 2.00000 50 -8.5192 2.00000 51 -8.4758 2.00000 52 -8.4436 2.00000 53 -8.4196 2.00000 54 -8.3938 2.00000 55 -8.3641 2.00000 56 -8.3364 2.00000 57 -8.2898 2.00000 58 -8.2698 2.00000 59 -8.2467 2.00000 60 -8.1943 2.00000 61 -8.1705 2.00000 62 -8.1586 2.00000 63 -8.1151 2.00000 64 -8.0348 2.00000 65 -8.0082 2.00000 66 -7.9462 2.00000 67 -7.8928 2.00000 68 -7.8098 2.00000 69 -7.1308 2.00000 70 -7.1208 2.00000 71 -6.9941 2.00000 72 -6.9857 2.00000 73 -6.9113 2.00000 74 -6.9074 2.00000 75 -6.8136 2.00000 76 -6.7970 2.00000 77 -6.6843 2.00000 78 -6.6467 2.00000 79 -6.5482 2.00000 80 -6.5441 2.00000 81 -6.2068 2.00000 82 -6.2051 2.00000 83 -6.0314 2.00000 84 -6.0304 2.00000 85 -5.4426 2.00000 86 -5.4307 2.00000 87 -5.2935 2.00000 88 -5.1656 2.00000 89 -5.1078 2.00000 90 -5.0933 2.00000 91 -4.9819 2.00000 92 -4.9518 2.00000 93 -4.9116 2.00000 94 -4.8448 2.00000 95 -4.7131 2.00000 96 -4.7064 2.00000 97 -4.6862 2.00000 98 -4.6313 2.00000 99 -4.6081 2.00000 100 -4.5782 2.00000 101 -4.5252 2.00000 102 -4.4840 2.00000 103 -4.4527 2.00000 104 -4.4154 2.00000 105 -4.0107 2.00000 106 -3.9897 2.00000 107 -3.8906 2.00000 108 -3.8545 2.00000 109 -3.8311 2.00000 110 -3.7987 2.00000 111 -3.7477 2.00000 112 -3.7305 2.00000 113 -3.6791 2.00000 114 -3.5839 2.00000 115 -3.5731 2.00000 116 -3.5484 2.00000 117 -3.5137 2.00000 118 -3.4811 2.00000 119 -3.4683 2.00000 120 -3.4485 2.00000 121 -3.4118 2.00000 122 -3.3876 2.00000 123 -3.3550 2.00000 124 -3.3309 2.00000 125 -3.2043 2.00000 126 -3.2003 2.00000 127 -2.9390 2.00000 128 -2.9253 2.00000 129 -2.7901 2.00000 130 -2.7848 2.00000 131 -2.5489 2.00000 132 -2.5196 2.00000 133 -2.5147 2.00000 134 -2.4505 2.00000 135 -2.4049 2.00000 136 -2.3744 2.00000 137 -2.3593 2.00000 138 -2.3343 2.00000 139 -2.3041 2.00000 140 -2.2477 2.00000 141 -2.1858 2.00000 142 -2.1798 2.00000 143 -2.1310 2.00000 144 -2.0956 2.00000 145 -1.9846 2.00000 146 -1.9424 2.00000 147 -1.8728 2.00000 148 -1.8439 2.00000 149 -1.8012 2.00000 150 -1.7853 2.00000 151 -1.7675 2.00000 152 -1.7432 2.00000 153 -1.7318 2.00000 154 -1.7179 2.00000 155 -1.7133 2.00000 156 -1.6996 2.00000 157 -1.6482 2.00000 158 -1.6358 2.00000 159 -1.5996 2.00000 160 -1.5325 2.00000 161 4.6268 0.00000 162 4.8944 0.00000 163 5.0722 0.00000 164 5.6687 0.00000 165 6.0850 0.00000 166 6.2587 0.00000 167 6.4075 0.00000 168 6.4459 0.00000 169 6.8297 0.00000 170 6.8496 0.00000 171 6.8548 0.00000 172 6.9958 0.00000 173 7.1203 0.00000 174 7.1763 0.00000 175 7.3044 0.00000 176 7.4152 0.00000 177 7.4307 0.00000 178 7.4833 0.00000 179 7.5427 0.00000 180 7.5888 0.00000 181 7.6231 0.00000 182 7.6462 0.00000 183 7.7993 0.00000 184 7.8704 0.00000 185 7.9172 0.00000 186 7.9741 0.00000 187 7.9848 0.00000 188 8.0605 0.00000 189 8.1584 0.00000 190 8.2329 0.00000 191 8.2836 0.00000 192 8.3635 0.00000 193 8.4282 0.00000 194 8.5514 0.00000 195 8.6773 0.00000 196 8.7605 0.00000 197 8.8253 0.00000 198 8.8751 0.00000 199 8.9933 0.00000 200 9.0659 0.00000 201 9.2458 0.00000 202 9.2886 0.00000 203 9.3204 0.00000 204 9.3534 0.00000 205 9.4769 0.00000 206 9.5746 0.00000 207 9.6058 0.00000 208 9.6689 0.00000 209 9.7676 0.00000 210 9.8600 0.00000 211 9.9754 0.00000 212 10.0960 0.00000 213 10.1018 0.00000 214 10.2035 0.00000 215 10.2301 0.00000 216 10.2883 0.00000 217 10.3841 0.00000 218 10.4156 0.00000 219 10.5184 0.00000 220 10.5434 0.00000 221 10.6055 0.00000 222 10.6686 0.00000 223 10.6849 0.00000 224 10.8081 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1062 2.00000 2 -24.1053 2.00000 3 -24.1048 2.00000 4 -24.1039 2.00000 5 -20.5765 2.00000 6 -20.5737 2.00000 7 -20.4734 2.00000 8 -20.4691 2.00000 9 -20.3940 2.00000 10 -20.3732 2.00000 11 -20.3378 2.00000 12 -20.3097 2.00000 13 -20.2396 2.00000 14 -20.2207 2.00000 15 -20.2080 2.00000 16 -20.1678 2.00000 17 -20.1609 2.00000 18 -20.1231 2.00000 19 -20.1207 2.00000 20 -20.1126 2.00000 21 -20.0915 2.00000 22 -20.0770 2.00000 23 -20.0630 2.00000 24 -20.0388 2.00000 25 -19.9784 2.00000 26 -19.9509 2.00000 27 -19.9147 2.00000 28 -19.9049 2.00000 29 -19.8122 2.00000 30 -19.7873 2.00000 31 -19.7839 2.00000 32 -19.7699 2.00000 33 -19.7398 2.00000 34 -19.7281 2.00000 35 -19.7240 2.00000 36 -19.7195 2.00000 37 -19.5414 2.00000 38 -19.5411 2.00000 39 -19.5253 2.00000 40 -19.5253 2.00000 41 -10.2173 2.00000 42 -10.2117 2.00000 43 -10.1624 2.00000 44 -10.1559 2.00000 45 -8.7382 2.00000 46 -8.6909 2.00000 47 -8.6583 2.00000 48 -8.5644 2.00000 49 -8.5520 2.00000 50 -8.5396 2.00000 51 -8.5104 2.00000 52 -8.4549 2.00000 53 -8.4314 2.00000 54 -8.4117 2.00000 55 -8.3870 2.00000 56 -8.3280 2.00000 57 -8.2870 2.00000 58 -8.2614 2.00000 59 -8.2585 2.00000 60 -8.2454 2.00000 61 -8.1797 2.00000 62 -8.1538 2.00000 63 -8.0795 2.00000 64 -8.0550 2.00000 65 -7.8082 2.00000 66 -7.8081 2.00000 67 -7.7378 2.00000 68 -7.7377 2.00000 69 -7.1979 2.00000 70 -7.1862 2.00000 71 -7.1058 2.00000 72 -7.0800 2.00000 73 -6.8361 2.00000 74 -6.8173 2.00000 75 -6.7881 2.00000 76 -6.7364 2.00000 77 -6.6984 2.00000 78 -6.6055 2.00000 79 -6.5382 2.00000 80 -6.5021 2.00000 81 -6.2501 2.00000 82 -6.2482 2.00000 83 -6.0519 2.00000 84 -6.0484 2.00000 85 -5.4188 2.00000 86 -5.4158 2.00000 87 -5.2893 2.00000 88 -5.2768 2.00000 89 -5.0895 2.00000 90 -5.0729 2.00000 91 -5.0306 2.00000 92 -4.9422 2.00000 93 -4.8960 2.00000 94 -4.8720 2.00000 95 -4.7950 2.00000 96 -4.7111 2.00000 97 -4.6774 2.00000 98 -4.6255 2.00000 99 -4.6048 2.00000 100 -4.5586 2.00000 101 -4.5192 2.00000 102 -4.4972 2.00000 103 -4.4098 2.00000 104 -4.3983 2.00000 105 -4.0821 2.00000 106 -4.0239 2.00000 107 -3.9600 2.00000 108 -3.8529 2.00000 109 -3.8450 2.00000 110 -3.8209 2.00000 111 -3.7753 2.00000 112 -3.7525 2.00000 113 -3.7183 2.00000 114 -3.6330 2.00000 115 -3.5771 2.00000 116 -3.5346 2.00000 117 -3.5251 2.00000 118 -3.4901 2.00000 119 -3.4577 2.00000 120 -3.4358 2.00000 121 -3.4111 2.00000 122 -3.3816 2.00000 123 -3.3424 2.00000 124 -3.3240 2.00000 125 -3.1393 2.00000 126 -3.1225 2.00000 127 -2.9783 2.00000 128 -2.9598 2.00000 129 -2.7641 2.00000 130 -2.7612 2.00000 131 -2.5688 2.00000 132 -2.5523 2.00000 133 -2.5088 2.00000 134 -2.4964 2.00000 135 -2.3635 2.00000 136 -2.3634 2.00000 137 -2.3597 2.00000 138 -2.3378 2.00000 139 -2.2510 2.00000 140 -2.2438 2.00000 141 -2.1897 2.00000 142 -2.1836 2.00000 143 -2.1401 2.00000 144 -2.1118 2.00000 145 -2.0348 2.00000 146 -2.0085 2.00000 147 -1.8858 2.00000 148 -1.8344 2.00000 149 -1.8281 2.00000 150 -1.7771 2.00000 151 -1.7647 2.00000 152 -1.7546 2.00000 153 -1.7338 2.00000 154 -1.7069 2.00000 155 -1.7054 2.00000 156 -1.6952 2.00000 157 -1.6213 2.00000 158 -1.6017 2.00000 159 -1.5903 2.00000 160 -1.5776 2.00000 161 4.9540 0.00000 162 5.2808 0.00000 163 5.3029 0.00000 164 5.9938 0.00000 165 6.2513 0.00000 166 6.3708 0.00000 167 6.5160 0.00000 168 6.5206 0.00000 169 6.7542 0.00000 170 6.8541 0.00000 171 6.8724 0.00000 172 6.9141 0.00000 173 6.9149 0.00000 174 7.0078 0.00000 175 7.1770 0.00000 176 7.2032 0.00000 177 7.3013 0.00000 178 7.3766 0.00000 179 7.4764 0.00000 180 7.5081 0.00000 181 7.5598 0.00000 182 7.5769 0.00000 183 7.5951 0.00000 184 7.6878 0.00000 185 7.7465 0.00000 186 7.8078 0.00000 187 7.8337 0.00000 188 7.8722 0.00000 189 7.9621 0.00000 190 8.0787 0.00000 191 8.3050 0.00000 192 8.3387 0.00000 193 8.4279 0.00000 194 8.4738 0.00000 195 8.5831 0.00000 196 8.6617 0.00000 197 8.7534 0.00000 198 8.9011 0.00000 199 8.9531 0.00000 200 9.2442 0.00000 201 9.3587 0.00000 202 9.4242 0.00000 203 9.4847 0.00000 204 9.4944 0.00000 205 9.5781 0.00000 206 9.6632 0.00000 207 9.8224 0.00000 208 9.8575 0.00000 209 9.9063 0.00000 210 9.9836 0.00000 211 10.0076 0.00000 212 10.1344 0.00000 213 10.2103 0.00000 214 10.2163 0.00000 215 10.2447 0.00000 216 10.2867 0.00000 217 10.4425 0.00000 218 10.4844 0.00000 219 10.5743 0.00000 220 10.6060 0.00000 221 10.6306 0.00000 222 10.7009 0.00000 223 10.7207 0.00000 224 10.7876 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1099 2.00000 2 -24.1091 2.00000 3 -24.1079 2.00000 4 -24.1070 2.00000 5 -20.6088 2.00000 6 -20.6070 2.00000 7 -20.4415 2.00000 8 -20.4187 2.00000 9 -20.3795 2.00000 10 -20.3418 2.00000 11 -20.2800 2.00000 12 -20.2577 2.00000 13 -20.2529 2.00000 14 -20.2120 2.00000 15 -20.1823 2.00000 16 -20.1480 2.00000 17 -20.1430 2.00000 18 -20.1328 2.00000 19 -20.1091 2.00000 20 -20.0873 2.00000 21 -20.0546 2.00000 22 -20.0542 2.00000 23 -20.0378 2.00000 24 -20.0057 2.00000 25 -19.9855 2.00000 26 -19.9714 2.00000 27 -19.9363 2.00000 28 -19.9235 2.00000 29 -19.8240 2.00000 30 -19.8129 2.00000 31 -19.8012 2.00000 32 -19.7767 2.00000 33 -19.7643 2.00000 34 -19.7391 2.00000 35 -19.7279 2.00000 36 -19.7138 2.00000 37 -19.6279 2.00000 38 -19.5979 2.00000 39 -19.5844 2.00000 40 -19.5533 2.00000 41 -10.1195 2.00000 42 -10.0724 2.00000 43 -10.0506 2.00000 44 -9.9971 2.00000 45 -8.7686 2.00000 46 -8.7492 2.00000 47 -8.6526 2.00000 48 -8.6365 2.00000 49 -8.5951 2.00000 50 -8.5439 2.00000 51 -8.5134 2.00000 52 -8.4750 2.00000 53 -8.4462 2.00000 54 -8.4245 2.00000 55 -8.3820 2.00000 56 -8.3428 2.00000 57 -8.3023 2.00000 58 -8.2878 2.00000 59 -8.2746 2.00000 60 -8.2213 2.00000 61 -8.1541 2.00000 62 -8.1295 2.00000 63 -8.0629 2.00000 64 -8.0336 2.00000 65 -7.9806 2.00000 66 -7.9291 2.00000 67 -7.9184 2.00000 68 -7.8985 2.00000 69 -7.2258 2.00000 70 -7.1666 2.00000 71 -7.0534 2.00000 72 -7.0060 2.00000 73 -6.9959 2.00000 74 -6.9576 2.00000 75 -6.8123 2.00000 76 -6.7445 2.00000 77 -6.7085 2.00000 78 -6.6894 2.00000 79 -6.5993 2.00000 80 -6.5643 2.00000 81 -6.1208 2.00000 82 -6.1123 2.00000 83 -6.0072 2.00000 84 -5.9977 2.00000 85 -5.4376 2.00000 86 -5.4078 2.00000 87 -5.2337 2.00000 88 -5.2302 2.00000 89 -5.1812 2.00000 90 -5.1032 2.00000 91 -4.9467 2.00000 92 -4.9263 2.00000 93 -4.8934 2.00000 94 -4.8487 2.00000 95 -4.7808 2.00000 96 -4.7556 2.00000 97 -4.7199 2.00000 98 -4.6450 2.00000 99 -4.6047 2.00000 100 -4.5652 2.00000 101 -4.5091 2.00000 102 -4.4910 2.00000 103 -4.3877 2.00000 104 -4.3746 2.00000 105 -3.9340 2.00000 106 -3.8819 2.00000 107 -3.8448 2.00000 108 -3.8162 2.00000 109 -3.7999 2.00000 110 -3.7673 2.00000 111 -3.7408 2.00000 112 -3.7085 2.00000 113 -3.6552 2.00000 114 -3.6382 2.00000 115 -3.5619 2.00000 116 -3.5180 2.00000 117 -3.4737 2.00000 118 -3.4656 2.00000 119 -3.4456 2.00000 120 -3.4256 2.00000 121 -3.4046 2.00000 122 -3.3981 2.00000 123 -3.3585 2.00000 124 -3.3496 2.00000 125 -3.2037 2.00000 126 -3.1968 2.00000 127 -2.9982 2.00000 128 -2.9891 2.00000 129 -2.8225 2.00000 130 -2.8105 2.00000 131 -2.5186 2.00000 132 -2.4967 2.00000 133 -2.4720 2.00000 134 -2.4395 2.00000 135 -2.4260 2.00000 136 -2.3830 2.00000 137 -2.3613 2.00000 138 -2.3214 2.00000 139 -2.2957 2.00000 140 -2.2486 2.00000 141 -2.1760 2.00000 142 -2.1737 2.00000 143 -2.1146 2.00000 144 -2.0929 2.00000 145 -1.9682 2.00000 146 -1.9219 2.00000 147 -1.8644 2.00000 148 -1.8196 2.00000 149 -1.7812 2.00000 150 -1.7694 2.00000 151 -1.7506 2.00000 152 -1.7465 2.00000 153 -1.7322 2.00000 154 -1.7167 2.00000 155 -1.7062 2.00000 156 -1.7000 2.00000 157 -1.6849 2.00000 158 -1.6572 2.00000 159 -1.5962 2.00000 160 -1.5478 2.00000 161 4.2640 0.00000 162 4.5572 0.00000 163 4.7602 0.00000 164 5.3935 0.00000 165 5.9098 0.00000 166 6.3764 0.00000 167 6.6087 0.00000 168 6.7255 0.00000 169 6.8853 0.00000 170 6.9059 0.00000 171 6.9731 0.00000 172 7.0528 0.00000 173 7.1165 0.00000 174 7.2393 0.00000 175 7.2963 0.00000 176 7.3539 0.00000 177 7.4104 0.00000 178 7.4314 0.00000 179 7.5182 0.00000 180 7.6137 0.00000 181 7.7565 0.00000 182 7.7917 0.00000 183 7.8645 0.00000 184 7.8895 0.00000 185 7.9560 0.00000 186 8.0050 0.00000 187 8.0805 0.00000 188 8.1656 0.00000 189 8.2437 0.00000 190 8.3227 0.00000 191 8.3835 0.00000 192 8.4556 0.00000 193 8.5293 0.00000 194 8.6617 0.00000 195 8.6879 0.00000 196 8.7381 0.00000 197 8.7737 0.00000 198 8.8745 0.00000 199 8.9541 0.00000 200 9.0823 0.00000 201 9.1683 0.00000 202 9.1983 0.00000 203 9.3026 0.00000 204 9.4006 0.00000 205 9.4262 0.00000 206 9.5359 0.00000 207 9.5959 0.00000 208 9.6487 0.00000 209 9.6983 0.00000 210 9.8143 0.00000 211 9.9074 0.00000 212 9.9757 0.00000 213 10.1099 0.00000 214 10.1672 0.00000 215 10.2387 0.00000 216 10.2533 0.00000 217 10.4029 0.00000 218 10.4451 0.00000 219 10.4628 0.00000 220 10.5255 0.00000 221 10.5733 0.00000 222 10.5886 0.00000 223 10.7068 0.00000 224 10.7715 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1051 2.00000 2 -24.1047 2.00000 3 -24.1036 2.00000 4 -24.1030 2.00000 5 -20.5802 2.00000 6 -20.5796 2.00000 7 -20.4750 2.00000 8 -20.4709 2.00000 9 -20.3588 2.00000 10 -20.3372 2.00000 11 -20.3158 2.00000 12 -20.2761 2.00000 13 -20.2629 2.00000 14 -20.2325 2.00000 15 -20.2048 2.00000 16 -20.1717 2.00000 17 -20.1668 2.00000 18 -20.1356 2.00000 19 -20.1293 2.00000 20 -20.1082 2.00000 21 -20.0826 2.00000 22 -20.0684 2.00000 23 -20.0445 2.00000 24 -20.0337 2.00000 25 -20.0159 2.00000 26 -19.9917 2.00000 27 -19.9607 2.00000 28 -19.9377 2.00000 29 -19.8260 2.00000 30 -19.8185 2.00000 31 -19.7887 2.00000 32 -19.7694 2.00000 33 -19.7496 2.00000 34 -19.7177 2.00000 35 -19.7051 2.00000 36 -19.6826 2.00000 37 -19.5440 2.00000 38 -19.5342 2.00000 39 -19.5216 2.00000 40 -19.4991 2.00000 41 -10.2334 2.00000 42 -10.1824 2.00000 43 -10.1454 2.00000 44 -10.0893 2.00000 45 -8.7039 2.00000 46 -8.6780 2.00000 47 -8.6208 2.00000 48 -8.5881 2.00000 49 -8.5637 2.00000 50 -8.5448 2.00000 51 -8.5128 2.00000 52 -8.4795 2.00000 53 -8.4229 2.00000 54 -8.4018 2.00000 55 -8.3674 2.00000 56 -8.3150 2.00000 57 -8.2834 2.00000 58 -8.2297 2.00000 59 -8.2146 2.00000 60 -8.1708 2.00000 61 -8.1609 2.00000 62 -8.1186 2.00000 63 -8.0686 2.00000 64 -8.0189 2.00000 65 -7.8454 2.00000 66 -7.8130 2.00000 67 -7.7666 2.00000 68 -7.7627 2.00000 69 -7.2041 2.00000 70 -7.1256 2.00000 71 -7.0884 2.00000 72 -7.0591 2.00000 73 -7.0049 2.00000 74 -6.9903 2.00000 75 -6.8552 2.00000 76 -6.8414 2.00000 77 -6.6465 2.00000 78 -6.6274 2.00000 79 -6.5842 2.00000 80 -6.5346 2.00000 81 -6.1803 2.00000 82 -6.1747 2.00000 83 -6.0301 2.00000 84 -6.0182 2.00000 85 -5.3897 2.00000 86 -5.3798 2.00000 87 -5.2757 2.00000 88 -5.1858 2.00000 89 -5.1651 2.00000 90 -5.1329 2.00000 91 -5.0291 2.00000 92 -4.9957 2.00000 93 -4.9715 2.00000 94 -4.9526 2.00000 95 -4.9047 2.00000 96 -4.8188 2.00000 97 -4.7726 2.00000 98 -4.7527 2.00000 99 -4.6832 2.00000 100 -4.6329 2.00000 101 -4.5225 2.00000 102 -4.4602 2.00000 103 -4.4065 2.00000 104 -4.3798 2.00000 105 -3.9305 2.00000 106 -3.9208 2.00000 107 -3.8814 2.00000 108 -3.8632 2.00000 109 -3.8418 2.00000 110 -3.7616 2.00000 111 -3.7438 2.00000 112 -3.6972 2.00000 113 -3.6820 2.00000 114 -3.5794 2.00000 115 -3.5662 2.00000 116 -3.5138 2.00000 117 -3.4886 2.00000 118 -3.4768 2.00000 119 -3.4583 2.00000 120 -3.4425 2.00000 121 -3.3813 2.00000 122 -3.3768 2.00000 123 -3.3320 2.00000 124 -3.3312 2.00000 125 -3.1527 2.00000 126 -3.1480 2.00000 127 -2.8846 2.00000 128 -2.8762 2.00000 129 -2.7240 2.00000 130 -2.6861 2.00000 131 -2.6035 2.00000 132 -2.5749 2.00000 133 -2.5536 2.00000 134 -2.4524 2.00000 135 -2.4345 2.00000 136 -2.3932 2.00000 137 -2.3590 2.00000 138 -2.3551 2.00000 139 -2.3268 2.00000 140 -2.3069 2.00000 141 -2.2329 2.00000 142 -2.1835 2.00000 143 -2.1148 2.00000 144 -2.0924 2.00000 145 -2.0257 2.00000 146 -1.9587 2.00000 147 -1.8576 2.00000 148 -1.8289 2.00000 149 -1.7911 2.00000 150 -1.7877 2.00000 151 -1.7394 2.00000 152 -1.7280 2.00000 153 -1.7140 2.00000 154 -1.7003 2.00000 155 -1.6934 2.00000 156 -1.6844 2.00000 157 -1.6761 2.00000 158 -1.6650 2.00000 159 -1.6293 2.00000 160 -1.5731 2.00000 161 5.0116 0.00000 162 5.1582 0.00000 163 5.4486 0.00000 164 5.7934 0.00000 165 6.2734 0.00000 166 6.3437 0.00000 167 6.4481 0.00000 168 6.5784 0.00000 169 6.7181 0.00000 170 6.7671 0.00000 171 6.8907 0.00000 172 7.0144 0.00000 173 7.0700 0.00000 174 7.1396 0.00000 175 7.1793 0.00000 176 7.3038 0.00000 177 7.3497 0.00000 178 7.3755 0.00000 179 7.4106 0.00000 180 7.4711 0.00000 181 7.5125 0.00000 182 7.5851 0.00000 183 7.6638 0.00000 184 7.6990 0.00000 185 7.7428 0.00000 186 7.7696 0.00000 187 7.8562 0.00000 188 7.9628 0.00000 189 8.0757 0.00000 190 8.1653 0.00000 191 8.2043 0.00000 192 8.2454 0.00000 193 8.3591 0.00000 194 8.4670 0.00000 195 8.5275 0.00000 196 8.5818 0.00000 197 8.6718 0.00000 198 8.7887 0.00000 199 8.8208 0.00000 200 8.8642 0.00000 201 9.1148 0.00000 202 9.1942 0.00000 203 9.2377 0.00000 204 9.4044 0.00000 205 9.5558 0.00000 206 9.5775 0.00000 207 9.6969 0.00000 208 9.7194 0.00000 209 9.8613 0.00000 210 9.9070 0.00000 211 9.9989 0.00000 212 10.0558 0.00000 213 10.1274 0.00000 214 10.2274 0.00000 215 10.2838 0.00000 216 10.3385 0.00000 217 10.4147 0.00000 218 10.4763 0.00000 219 10.5212 0.00000 220 10.5482 0.00000 221 10.6660 0.00000 222 10.7531 0.00000 223 10.7873 0.00000 224 10.8823 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1025 2.00000 2 -24.1018 2.00000 3 -24.1014 2.00000 4 -24.1007 2.00000 5 -20.5541 2.00000 6 -20.5538 2.00000 7 -20.5195 2.00000 8 -20.5188 2.00000 9 -20.3123 2.00000 10 -20.2972 2.00000 11 -20.2781 2.00000 12 -20.2743 2.00000 13 -20.2596 2.00000 14 -20.2470 2.00000 15 -20.2156 2.00000 16 -20.2140 2.00000 17 -20.2135 2.00000 18 -20.1793 2.00000 19 -20.1157 2.00000 20 -20.1092 2.00000 21 -20.1082 2.00000 22 -20.0862 2.00000 23 -20.0740 2.00000 24 -20.0610 2.00000 25 -20.0440 2.00000 26 -19.9889 2.00000 27 -19.9496 2.00000 28 -19.9188 2.00000 29 -19.8605 2.00000 30 -19.8361 2.00000 31 -19.7910 2.00000 32 -19.7736 2.00000 33 -19.7125 2.00000 34 -19.7094 2.00000 35 -19.6772 2.00000 36 -19.6704 2.00000 37 -19.5052 2.00000 38 -19.5017 2.00000 39 -19.4885 2.00000 40 -19.4858 2.00000 41 -10.2708 2.00000 42 -10.2435 2.00000 43 -10.1622 2.00000 44 -10.1308 2.00000 45 -8.6572 2.00000 46 -8.6336 2.00000 47 -8.6290 2.00000 48 -8.6234 2.00000 49 -8.5342 2.00000 50 -8.5064 2.00000 51 -8.4833 2.00000 52 -8.4159 2.00000 53 -8.3997 2.00000 54 -8.3798 2.00000 55 -8.3453 2.00000 56 -8.3451 2.00000 57 -8.2733 2.00000 58 -8.2589 2.00000 59 -8.1753 2.00000 60 -8.1732 2.00000 61 -8.1709 2.00000 62 -8.0704 2.00000 63 -7.9901 2.00000 64 -7.9750 2.00000 65 -7.8009 2.00000 66 -7.7428 2.00000 67 -7.6829 2.00000 68 -7.6596 2.00000 69 -7.2227 2.00000 70 -7.2057 2.00000 71 -7.1962 2.00000 72 -7.1446 2.00000 73 -7.1097 2.00000 74 -7.0670 2.00000 75 -6.9087 2.00000 76 -6.8977 2.00000 77 -6.5694 2.00000 78 -6.5475 2.00000 79 -6.4712 2.00000 80 -6.4577 2.00000 81 -6.1741 2.00000 82 -6.1597 2.00000 83 -6.0227 2.00000 84 -6.0222 2.00000 85 -5.3673 2.00000 86 -5.3577 2.00000 87 -5.2651 2.00000 88 -5.2634 2.00000 89 -5.1534 2.00000 90 -5.1432 2.00000 91 -5.1323 2.00000 92 -5.0654 2.00000 93 -5.0488 2.00000 94 -5.0202 2.00000 95 -4.9477 2.00000 96 -4.9170 2.00000 97 -4.8596 2.00000 98 -4.8356 2.00000 99 -4.7293 2.00000 100 -4.6798 2.00000 101 -4.5915 2.00000 102 -4.4146 2.00000 103 -4.3795 2.00000 104 -4.3171 2.00000 105 -3.9958 2.00000 106 -3.9417 2.00000 107 -3.9218 2.00000 108 -3.8699 2.00000 109 -3.7826 2.00000 110 -3.7362 2.00000 111 -3.7042 2.00000 112 -3.6705 2.00000 113 -3.5931 2.00000 114 -3.5690 2.00000 115 -3.5139 2.00000 116 -3.5084 2.00000 117 -3.4925 2.00000 118 -3.4884 2.00000 119 -3.4823 2.00000 120 -3.4700 2.00000 121 -3.3656 2.00000 122 -3.3420 2.00000 123 -3.3268 2.00000 124 -3.3226 2.00000 125 -3.1195 2.00000 126 -3.1143 2.00000 127 -2.8237 2.00000 128 -2.8221 2.00000 129 -2.6808 2.00000 130 -2.6482 2.00000 131 -2.6297 2.00000 132 -2.5610 2.00000 133 -2.5401 2.00000 134 -2.5162 2.00000 135 -2.4700 2.00000 136 -2.4169 2.00000 137 -2.3635 2.00000 138 -2.3502 2.00000 139 -2.3390 2.00000 140 -2.3242 2.00000 141 -2.2891 2.00000 142 -2.2810 2.00000 143 -2.1049 2.00000 144 -2.0664 2.00000 145 -2.0220 2.00000 146 -1.9806 2.00000 147 -1.8545 2.00000 148 -1.8307 2.00000 149 -1.8178 2.00000 150 -1.7580 2.00000 151 -1.7458 2.00000 152 -1.7267 2.00000 153 -1.7160 2.00000 154 -1.6915 2.00000 155 -1.6908 2.00000 156 -1.6838 2.00000 157 -1.6513 2.00000 158 -1.6505 2.00000 159 -1.6384 2.00000 160 -1.6243 2.00000 161 5.7963 0.00000 162 5.8051 0.00000 163 5.9647 0.00000 164 5.9783 0.00000 165 6.1410 0.00000 166 6.2746 0.00000 167 6.3276 0.00000 168 6.5088 0.00000 169 6.6131 0.00000 170 6.7237 0.00000 171 6.8527 0.00000 172 6.8636 0.00000 173 6.9854 0.00000 174 7.0362 0.00000 175 7.1019 0.00000 176 7.1506 0.00000 177 7.2634 0.00000 178 7.3665 0.00000 179 7.3848 0.00000 180 7.4078 0.00000 181 7.4083 0.00000 182 7.4823 0.00000 183 7.5678 0.00000 184 7.5961 0.00000 185 7.6682 0.00000 186 7.7256 0.00000 187 7.7417 0.00000 188 7.8160 0.00000 189 7.8241 0.00000 190 7.9773 0.00000 191 7.9830 0.00000 192 8.1705 0.00000 193 8.1814 0.00000 194 8.3786 0.00000 195 8.4580 0.00000 196 8.4873 0.00000 197 8.5007 0.00000 198 8.6344 0.00000 199 8.7265 0.00000 200 8.7709 0.00000 201 8.8819 0.00000 202 9.1516 0.00000 203 9.2338 0.00000 204 9.5104 0.00000 205 9.5267 0.00000 206 9.5288 0.00000 207 9.8586 0.00000 208 9.8674 0.00000 209 9.9711 0.00000 210 9.9725 0.00000 211 10.0091 0.00000 212 10.0883 0.00000 213 10.2715 0.00000 214 10.3055 0.00000 215 10.4183 0.00000 216 10.4212 0.00000 217 10.4773 0.00000 218 10.6577 0.00000 219 10.6698 0.00000 220 10.7436 0.00000 221 10.7712 0.00000 222 10.8831 0.00000 223 10.9328 0.00000 224 11.0842 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1053 2.00000 2 -24.1047 2.00000 3 -24.1039 2.00000 4 -24.1029 2.00000 5 -20.5775 2.00000 6 -20.5756 2.00000 7 -20.4851 2.00000 8 -20.4746 2.00000 9 -20.3599 2.00000 10 -20.3502 2.00000 11 -20.3274 2.00000 12 -20.3078 2.00000 13 -20.2786 2.00000 14 -20.2423 2.00000 15 -20.2013 2.00000 16 -20.1774 2.00000 17 -20.1491 2.00000 18 -20.1417 2.00000 19 -20.1051 2.00000 20 -20.1006 2.00000 21 -20.0891 2.00000 22 -20.0657 2.00000 23 -20.0606 2.00000 24 -20.0375 2.00000 25 -19.9905 2.00000 26 -19.9764 2.00000 27 -19.9427 2.00000 28 -19.9312 2.00000 29 -19.8083 2.00000 30 -19.7973 2.00000 31 -19.7935 2.00000 32 -19.7585 2.00000 33 -19.7528 2.00000 34 -19.7273 2.00000 35 -19.7205 2.00000 36 -19.6889 2.00000 37 -19.5518 2.00000 38 -19.5369 2.00000 39 -19.5089 2.00000 40 -19.4918 2.00000 41 -10.2618 2.00000 42 -10.1979 2.00000 43 -10.1842 2.00000 44 -10.1134 2.00000 45 -8.7258 2.00000 46 -8.6752 2.00000 47 -8.6466 2.00000 48 -8.5797 2.00000 49 -8.5446 2.00000 50 -8.5409 2.00000 51 -8.4727 2.00000 52 -8.4691 2.00000 53 -8.4389 2.00000 54 -8.4087 2.00000 55 -8.3818 2.00000 56 -8.3116 2.00000 57 -8.2750 2.00000 58 -8.2665 2.00000 59 -8.2049 2.00000 60 -8.1818 2.00000 61 -8.1653 2.00000 62 -8.1502 2.00000 63 -8.0989 2.00000 64 -8.0641 2.00000 65 -7.8872 2.00000 66 -7.8564 2.00000 67 -7.7487 2.00000 68 -7.6849 2.00000 69 -7.1574 2.00000 70 -7.0902 2.00000 71 -7.0303 2.00000 72 -6.9557 2.00000 73 -6.9381 2.00000 74 -6.9055 2.00000 75 -6.8875 2.00000 76 -6.8014 2.00000 77 -6.6936 2.00000 78 -6.6066 2.00000 79 -6.5731 2.00000 80 -6.5008 2.00000 81 -6.2346 2.00000 82 -6.2312 2.00000 83 -6.0489 2.00000 84 -6.0474 2.00000 85 -5.4269 2.00000 86 -5.4076 2.00000 87 -5.3220 2.00000 88 -5.1930 2.00000 89 -5.1255 2.00000 90 -5.1193 2.00000 91 -5.0096 2.00000 92 -4.9926 2.00000 93 -4.9150 2.00000 94 -4.8791 2.00000 95 -4.8166 2.00000 96 -4.7778 2.00000 97 -4.7285 2.00000 98 -4.6810 2.00000 99 -4.6524 2.00000 100 -4.6099 2.00000 101 -4.4946 2.00000 102 -4.4825 2.00000 103 -4.4543 2.00000 104 -4.3866 2.00000 105 -3.9942 2.00000 106 -3.9892 2.00000 107 -3.9112 2.00000 108 -3.8990 2.00000 109 -3.8379 2.00000 110 -3.8068 2.00000 111 -3.7803 2.00000 112 -3.7533 2.00000 113 -3.7057 2.00000 114 -3.5762 2.00000 115 -3.5730 2.00000 116 -3.5241 2.00000 117 -3.5039 2.00000 118 -3.4966 2.00000 119 -3.4631 2.00000 120 -3.4384 2.00000 121 -3.3964 2.00000 122 -3.3709 2.00000 123 -3.3401 2.00000 124 -3.3358 2.00000 125 -3.1740 2.00000 126 -3.1589 2.00000 127 -2.8605 2.00000 128 -2.8514 2.00000 129 -2.7627 2.00000 130 -2.6823 2.00000 131 -2.6256 2.00000 132 -2.5919 2.00000 133 -2.5726 2.00000 134 -2.4153 2.00000 135 -2.3988 2.00000 136 -2.3761 2.00000 137 -2.3562 2.00000 138 -2.3489 2.00000 139 -2.3220 2.00000 140 -2.2812 2.00000 141 -2.2628 2.00000 142 -2.1921 2.00000 143 -2.1093 2.00000 144 -2.0971 2.00000 145 -2.0264 2.00000 146 -1.9580 2.00000 147 -1.8780 2.00000 148 -1.8460 2.00000 149 -1.8032 2.00000 150 -1.7927 2.00000 151 -1.7557 2.00000 152 -1.7342 2.00000 153 -1.7301 2.00000 154 -1.7123 2.00000 155 -1.6990 2.00000 156 -1.6808 2.00000 157 -1.6493 2.00000 158 -1.6365 2.00000 159 -1.6191 2.00000 160 -1.5465 2.00000 161 5.2556 0.00000 162 5.3920 0.00000 163 5.6126 0.00000 164 5.9006 0.00000 165 5.9965 0.00000 166 6.1014 0.00000 167 6.2366 0.00000 168 6.4921 0.00000 169 6.6505 0.00000 170 6.6778 0.00000 171 6.7941 0.00000 172 7.0320 0.00000 173 7.1180 0.00000 174 7.1446 0.00000 175 7.2676 0.00000 176 7.2807 0.00000 177 7.3278 0.00000 178 7.3851 0.00000 179 7.4472 0.00000 180 7.4757 0.00000 181 7.5017 0.00000 182 7.5880 0.00000 183 7.6311 0.00000 184 7.6967 0.00000 185 7.7822 0.00000 186 7.8309 0.00000 187 7.9238 0.00000 188 7.9330 0.00000 189 8.0538 0.00000 190 8.1328 0.00000 191 8.2174 0.00000 192 8.3005 0.00000 193 8.4205 0.00000 194 8.4958 0.00000 195 8.6207 0.00000 196 8.7052 0.00000 197 8.7675 0.00000 198 8.8917 0.00000 199 8.9445 0.00000 200 9.0519 0.00000 201 9.1945 0.00000 202 9.2933 0.00000 203 9.3423 0.00000 204 9.3959 0.00000 205 9.4607 0.00000 206 9.5592 0.00000 207 9.6588 0.00000 208 9.7451 0.00000 209 9.8103 0.00000 210 9.9181 0.00000 211 9.9388 0.00000 212 9.9502 0.00000 213 10.0438 0.00000 214 10.1616 0.00000 215 10.3305 0.00000 216 10.3636 0.00000 217 10.4202 0.00000 218 10.4747 0.00000 219 10.4987 0.00000 220 10.5380 0.00000 221 10.6298 0.00000 222 10.7322 0.00000 223 10.7693 0.00000 224 10.8061 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.584 0.000 -0.000 0.000 0.000 -0.000 0.000 9.584 30.502 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 7.074 0.001 -0.000 10.442 0.001 -0.001 -0.000 -0.000 0.001 7.074 0.001 0.001 10.442 0.001 0.000 0.000 -0.000 0.001 7.074 -0.001 0.001 10.443 0.000 0.000 10.442 0.001 -0.001 14.554 0.002 -0.001 -0.000 -0.000 0.001 10.442 0.001 0.002 14.554 0.002 0.000 0.000 -0.001 0.001 10.443 -0.001 0.002 14.556 -0.000 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.928 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.001 0.006 -0.002 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.113 -0.001 0.003 -0.013 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.113 0.002 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.110 -0.000 -0.000 -0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.013 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.012 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.004 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.013 0.006 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.016 -0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2829402 Edisp (eV): -5.78182 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 458.53489 458.53489 458.53489 Ewald -3657.53880 -3116.35806 -3755.60197 0.00000 -0.00000 1036.72682 Hartree 2578.81672 2821.05174 2592.64227 -0.00001 -0.00002 425.79585 E(xc) -1474.48154 -1472.04306 -1475.12599 0.00028 0.00002 3.60378 Local -3415.75761 -4126.59078 -3367.32694 0.00303 -0.00002 -1302.19413 n-local -850.95181 -853.03988 -853.47600 -0.00012 0.00050 3.69960 augment 214.65150 210.24833 216.70517 -0.00041 -0.00008 -10.13812 Kinetic 6154.81666 6089.06595 6189.73458 -0.00009 0.00024 -155.76518 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.93370 -7.79749 -8.11924 0.00000 0.00000 0.23026 ------------------------------------------------------------------------------------- Total 0.15631 3.07164 -2.03322 0.00000 0.00000 1.95889 in kB 0.29083 5.71491 -3.78288 0.00000 0.00000 3.64458 external pressure = 0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 861.14 direct lattice vectors reciprocal lattice vectors 10.020408197 0.000000000 -0.036956731 0.099854776 -0.139569266 0.015845966 5.010204099 3.582450584 -0.018478366 0.000000000 0.279138533 0.000000000 -3.808995941 0.000000000 24.002729803 0.000153745 0.000000000 0.041686326 length of vectors 10.020476348 6.159256347 24.303075692 0.172341669 0.279138533 0.041686609 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.128E-13 -.889E-13 -.324E-13 -.137E-12 0.106E-12 -.799E-13 -.202E-27 0.000E+00 -.808E-27 0.465E-13 -.760E-13 -.240E-11 0.197E-13 0.131E-12 0.579E-13 -.369E-12 -.203E-12 0.124E-12 0.202E-27 0.000E+00 -.162E-26 0.783E-13 0.291E-12 0.110E-11 0.229E-05 -.460E+01 0.444E-05 -.223E-11 0.400E+01 -.221E-11 -.242E-17 0.781E+00 -.111E-18 -.190E-06 -.477E-02 0.103E-06 -.229E-05 0.460E+01 -.444E-05 0.224E-11 -.400E+01 0.223E-11 -.372E-17 -.781E+00 0.255E-18 0.190E-06 0.477E-02 -.103E-06 -.143E+02 -.327E+01 -.177E+02 0.146E+02 0.291E+01 0.183E+02 -.347E+00 0.530E+00 -.798E+00 -.502E-03 0.820E-02 -.155E-01 0.143E+02 -.327E+01 0.177E+02 -.146E+02 0.291E+01 -.183E+02 0.347E+00 0.530E+00 0.798E+00 0.504E-03 0.820E-02 0.155E-01 0.143E+02 0.327E+01 0.177E+02 -.146E+02 -.291E+01 -.183E+02 0.347E+00 -.530E+00 0.798E+00 0.502E-03 -.820E-02 0.155E-01 -.143E+02 0.327E+01 -.177E+02 0.146E+02 -.291E+01 0.183E+02 -.347E+00 -.530E+00 -.798E+00 -.504E-03 -.820E-02 -.155E-01 0.141E+03 -.156E+03 -.592E+02 -.169E+03 0.185E+03 0.691E+02 0.281E+02 -.289E+02 -.995E+01 0.427E-01 -.169E-01 -.345E-01 -.141E+03 -.156E+03 0.592E+02 0.169E+03 0.185E+03 -.691E+02 -.281E+02 -.289E+02 0.995E+01 -.427E-01 -.169E-01 0.345E-01 -.141E+03 0.156E+03 0.592E+02 0.169E+03 -.185E+03 -.691E+02 -.281E+02 0.289E+02 0.995E+01 -.427E-01 0.169E-01 0.345E-01 0.141E+03 0.156E+03 -.592E+02 -.169E+03 -.185E+03 0.691E+02 0.281E+02 0.289E+02 -.995E+01 0.427E-01 0.169E-01 -.345E-01 -.160E+03 0.646E+01 -.168E+03 0.190E+03 -.728E+01 0.199E+03 -.298E+02 0.775E+00 -.314E+02 -.290E-01 0.123E-01 -.167E-01 0.160E+03 0.646E+01 0.168E+03 -.190E+03 -.728E+01 -.199E+03 0.298E+02 0.775E+00 0.314E+02 0.290E-01 0.123E-01 0.167E-01 0.160E+03 -.646E+01 0.168E+03 -.190E+03 0.728E+01 -.199E+03 0.298E+02 -.775E+00 0.314E+02 0.290E-01 -.123E-01 0.167E-01 -.160E+03 -.646E+01 -.168E+03 0.190E+03 0.728E+01 0.199E+03 -.298E+02 -.775E+00 -.314E+02 -.290E-01 -.123E-01 -.167E-01 -.109E+03 -.595E+02 0.200E+03 0.125E+03 0.683E+02 -.237E+03 -.164E+02 -.889E+01 0.377E+02 -.259E-01 0.859E-02 0.279E-02 0.109E+03 -.595E+02 -.200E+03 -.125E+03 0.683E+02 0.237E+03 0.164E+02 -.889E+01 -.377E+02 0.259E-01 0.859E-02 -.279E-02 0.109E+03 0.595E+02 -.200E+03 -.125E+03 -.683E+02 0.237E+03 0.164E+02 0.889E+01 -.377E+02 0.259E-01 -.859E-02 -.279E-02 -.109E+03 0.595E+02 0.200E+03 0.125E+03 -.683E+02 -.237E+03 -.164E+02 0.889E+01 0.377E+02 -.259E-01 -.859E-02 0.279E-02 0.101E+03 0.213E+03 -.134E+02 -.122E+03 -.250E+03 0.120E+02 0.204E+02 0.375E+02 0.138E+01 0.268E-01 0.428E-01 -.301E-01 -.101E+03 0.213E+03 0.134E+02 0.122E+03 -.250E+03 -.120E+02 -.204E+02 0.375E+02 -.138E+01 -.268E-01 0.428E-01 0.301E-01 -.101E+03 -.213E+03 0.134E+02 0.122E+03 0.250E+03 -.120E+02 -.204E+02 -.375E+02 -.138E+01 -.268E-01 -.428E-01 0.301E-01 0.101E+03 -.213E+03 -.134E+02 -.122E+03 0.250E+03 0.120E+02 0.204E+02 -.375E+02 0.138E+01 0.268E-01 -.428E-01 -.301E-01 -.324E+02 -.298E+02 0.389E+02 0.388E+02 0.186E+02 -.715E+02 -.628E+01 0.111E+02 0.325E+02 0.168E-01 0.105E-01 -.393E-01 0.324E+02 -.298E+02 -.389E+02 -.388E+02 0.186E+02 0.715E+02 0.628E+01 0.111E+02 -.325E+02 -.168E-01 0.105E-01 0.393E-01 0.324E+02 0.298E+02 -.389E+02 -.388E+02 -.186E+02 0.715E+02 0.628E+01 -.111E+02 -.325E+02 -.168E-01 -.105E-01 0.393E-01 -.324E+02 0.298E+02 0.389E+02 0.388E+02 -.186E+02 -.715E+02 -.628E+01 -.111E+02 0.325E+02 0.168E-01 -.105E-01 -.393E-01 0.406E+02 -.268E+02 -.670E+01 -.536E+02 0.576E+02 -.355E+01 0.130E+02 -.306E+02 0.103E+02 -.799E-02 0.190E-01 -.279E-01 -.406E+02 -.268E+02 0.670E+01 0.536E+02 0.576E+02 0.355E+01 -.130E+02 -.306E+02 -.103E+02 0.799E-02 0.190E-01 0.279E-01 -.406E+02 0.268E+02 0.670E+01 0.536E+02 -.576E+02 0.355E+01 -.130E+02 0.306E+02 -.103E+02 0.799E-02 -.190E-01 0.279E-01 0.406E+02 0.268E+02 -.670E+01 -.536E+02 -.576E+02 -.355E+01 0.130E+02 0.306E+02 0.103E+02 -.799E-02 -.190E-01 -.279E-01 -.188E+01 0.472E+02 -.297E+02 0.322E+02 -.644E+02 0.292E+02 -.303E+02 0.174E+02 0.835E+00 -.399E-02 -.733E-02 -.198E-01 0.188E+01 0.472E+02 0.297E+02 -.322E+02 -.644E+02 -.292E+02 0.303E+02 0.174E+02 -.835E+00 0.399E-02 -.733E-02 0.198E-01 0.188E+01 -.472E+02 0.297E+02 -.322E+02 0.644E+02 -.292E+02 0.303E+02 -.174E+02 -.835E+00 0.399E-02 0.733E-02 0.198E-01 -.188E+01 -.472E+02 -.297E+02 0.322E+02 0.644E+02 0.292E+02 -.303E+02 -.174E+02 0.835E+00 -.399E-02 0.733E-02 -.198E-01 0.268E+01 0.167E-01 0.518E+02 -.334E+00 -.747E+01 -.874E+02 -.218E+01 0.736E+01 0.357E+02 -.506E-01 0.249E-01 -.175E-01 -.268E+01 0.167E-01 -.518E+02 0.334E+00 -.747E+01 0.874E+02 0.218E+01 0.736E+01 -.357E+02 0.506E-01 0.249E-01 0.175E-01 -.268E+01 -.167E-01 -.518E+02 0.334E+00 0.747E+01 0.874E+02 0.218E+01 -.736E+01 -.357E+02 0.506E-01 -.249E-01 0.175E-01 0.268E+01 -.167E-01 0.518E+02 -.334E+00 0.747E+01 -.874E+02 -.218E+01 -.736E+01 0.357E+02 -.506E-01 -.249E-01 -.175E-01 0.589E+01 -.237E+02 -.566E+01 0.904E+01 0.534E+02 0.591E+01 -.151E+02 -.294E+02 -.337E+00 -.511E-03 0.102E-01 -.156E-01 -.589E+01 -.237E+02 0.566E+01 -.904E+01 0.534E+02 -.591E+01 0.151E+02 -.294E+02 0.337E+00 0.511E-03 0.102E-01 0.156E-01 -.589E+01 0.237E+02 0.566E+01 -.904E+01 -.534E+02 -.591E+01 0.151E+02 0.294E+02 0.337E+00 0.511E-03 -.102E-01 0.156E-01 0.589E+01 0.237E+02 -.566E+01 0.904E+01 -.534E+02 0.591E+01 -.151E+02 0.294E+02 -.337E+00 -.511E-03 -.102E-01 -.156E-01 0.120E+02 -.108E+02 -.136E+02 -.982E+01 0.124E+02 0.472E+02 -.215E+01 -.152E+01 -.337E+02 -.246E-01 -.159E-01 0.134E-01 -.120E+02 -.108E+02 0.136E+02 0.982E+01 0.124E+02 -.472E+02 0.215E+01 -.152E+01 0.337E+02 0.246E-01 -.159E-01 -.134E-01 -.120E+02 0.108E+02 0.136E+02 0.982E+01 -.124E+02 -.472E+02 0.215E+01 0.152E+01 0.337E+02 0.246E-01 0.159E-01 -.134E-01 0.120E+02 0.108E+02 -.136E+02 -.982E+01 -.124E+02 0.472E+02 -.215E+01 0.152E+01 -.337E+02 -.246E-01 0.159E-01 0.134E-01 -.304E+02 0.285E+01 -.463E+02 0.346E+02 -.477E+01 0.525E+02 -.435E+01 0.209E+01 -.617E+01 0.893E-03 0.931E-03 -.911E-02 0.304E+02 0.285E+01 0.463E+02 -.346E+02 -.477E+01 -.525E+02 0.435E+01 0.209E+01 0.617E+01 -.893E-03 0.931E-03 0.911E-02 0.304E+02 -.285E+01 0.463E+02 -.346E+02 0.477E+01 -.525E+02 0.435E+01 -.209E+01 0.617E+01 -.893E-03 -.931E-03 0.911E-02 -.304E+02 -.285E+01 -.463E+02 0.346E+02 0.477E+01 0.525E+02 -.435E+01 -.209E+01 -.617E+01 0.893E-03 -.931E-03 -.911E-02 0.238E+02 -.485E+02 -.805E+01 -.287E+02 0.546E+02 0.976E+01 0.488E+01 -.600E+01 -.155E+01 0.479E-02 -.264E-02 -.649E-02 -.238E+02 -.485E+02 0.805E+01 0.287E+02 0.546E+02 -.976E+01 -.488E+01 -.600E+01 0.155E+01 -.479E-02 -.264E-02 0.649E-02 -.238E+02 0.485E+02 0.805E+01 0.287E+02 -.546E+02 -.976E+01 -.488E+01 0.600E+01 0.155E+01 -.479E-02 0.264E-02 0.649E-02 0.238E+02 0.485E+02 -.805E+01 -.287E+02 -.546E+02 0.976E+01 0.488E+01 0.600E+01 -.155E+01 0.479E-02 0.264E-02 -.649E-02 0.271E+02 0.457E+02 0.657E+01 -.312E+02 -.526E+02 -.695E+01 0.401E+01 0.672E+01 0.432E+00 -.279E-03 0.330E-02 -.493E-02 -.271E+02 0.457E+02 -.657E+01 0.312E+02 -.526E+02 0.695E+01 -.401E+01 0.672E+01 -.432E+00 0.279E-03 0.330E-02 0.493E-02 -.271E+02 -.457E+02 -.657E+01 0.312E+02 0.526E+02 0.695E+01 -.401E+01 -.672E+01 -.432E+00 0.279E-03 -.330E-02 0.493E-02 0.271E+02 -.457E+02 0.657E+01 -.312E+02 0.526E+02 -.695E+01 0.401E+01 -.672E+01 0.432E+00 -.279E-03 -.330E-02 -.493E-02 -.382E+02 0.143E+02 -.348E+02 0.448E+02 -.155E+02 0.391E+02 -.663E+01 0.999E+00 -.426E+01 -.371E-02 0.226E-02 -.596E-02 0.382E+02 0.143E+02 0.348E+02 -.448E+02 -.155E+02 -.391E+02 0.663E+01 0.999E+00 0.426E+01 0.371E-02 0.226E-02 0.596E-02 0.382E+02 -.143E+02 0.348E+02 -.448E+02 0.155E+02 -.391E+02 0.663E+01 -.999E+00 0.426E+01 0.371E-02 -.226E-02 0.596E-02 -.382E+02 -.143E+02 -.348E+02 0.448E+02 0.155E+02 0.391E+02 -.663E+01 -.999E+00 -.426E+01 -.371E-02 -.226E-02 -.596E-02 0.210E+02 -.282E+02 -.430E+02 -.230E+02 0.330E+02 0.488E+02 0.192E+01 -.499E+01 -.586E+01 0.103E-02 -.132E-02 -.911E-02 -.210E+02 -.282E+02 0.430E+02 0.230E+02 0.330E+02 -.488E+02 -.192E+01 -.499E+01 0.586E+01 -.103E-02 -.132E-02 0.911E-02 -.210E+02 0.282E+02 0.430E+02 0.230E+02 -.330E+02 -.488E+02 -.192E+01 0.499E+01 0.586E+01 -.103E-02 0.132E-02 0.911E-02 0.210E+02 0.282E+02 -.430E+02 -.230E+02 -.330E+02 0.488E+02 0.192E+01 0.499E+01 -.586E+01 0.103E-02 0.132E-02 -.911E-02 0.553E+02 0.162E+02 0.278E+02 -.619E+02 -.177E+02 -.332E+02 0.636E+01 0.142E+01 0.520E+01 0.276E-02 0.239E-04 0.220E-02 -.553E+02 0.162E+02 -.278E+02 0.619E+02 -.177E+02 0.332E+02 -.636E+01 0.142E+01 -.520E+01 -.276E-02 0.239E-04 -.220E-02 -.553E+02 -.162E+02 -.278E+02 0.619E+02 0.177E+02 0.332E+02 -.636E+01 -.142E+01 -.520E+01 -.276E-02 -.239E-04 -.220E-02 0.553E+02 -.162E+02 0.278E+02 -.619E+02 0.177E+02 -.332E+02 0.636E+01 -.142E+01 0.520E+01 0.276E-02 -.239E-04 0.220E-02 0.334E+02 0.277E+02 -.386E+02 -.382E+02 -.307E+02 0.439E+02 0.483E+01 0.306E+01 -.537E+01 0.932E-03 0.107E-02 -.670E-02 -.334E+02 0.277E+02 0.386E+02 0.382E+02 -.307E+02 -.439E+02 -.483E+01 0.306E+01 0.537E+01 -.932E-03 0.107E-02 0.670E-02 -.334E+02 -.277E+02 0.386E+02 0.382E+02 0.307E+02 -.439E+02 -.483E+01 -.306E+01 0.537E+01 -.932E-03 -.107E-02 0.670E-02 0.334E+02 -.277E+02 -.386E+02 -.382E+02 0.307E+02 0.439E+02 0.483E+01 -.306E+01 -.537E+01 0.932E-03 -.107E-02 -.670E-02 -.226E+02 -.412E+02 -.181E+02 0.260E+02 0.469E+02 0.213E+02 -.348E+01 -.564E+01 -.329E+01 -.524E-02 0.460E-03 -.299E-02 0.226E+02 -.412E+02 0.181E+02 -.260E+02 0.469E+02 -.213E+02 0.348E+01 -.564E+01 0.329E+01 0.524E-02 0.460E-03 0.299E-02 0.226E+02 0.412E+02 0.181E+02 -.260E+02 -.469E+02 -.213E+02 0.348E+01 0.564E+01 0.329E+01 0.524E-02 -.460E-03 0.299E-02 -.226E+02 0.412E+02 -.181E+02 0.260E+02 -.469E+02 0.213E+02 -.348E+01 0.564E+01 -.329E+01 -.524E-02 -.460E-03 -.299E-02 -.139E+02 0.471E+02 -.236E+02 0.168E+02 -.538E+02 0.274E+02 -.293E+01 0.639E+01 -.372E+01 -.739E-03 0.284E-02 -.348E-02 0.139E+02 0.471E+02 0.236E+02 -.168E+02 -.538E+02 -.274E+02 0.293E+01 0.639E+01 0.372E+01 0.739E-03 0.284E-02 0.348E-02 0.139E+02 -.471E+02 0.236E+02 -.168E+02 0.538E+02 -.274E+02 0.293E+01 -.639E+01 0.372E+01 0.739E-03 -.284E-02 0.348E-02 -.139E+02 -.471E+02 -.236E+02 0.168E+02 0.538E+02 0.274E+02 -.293E+01 -.639E+01 -.372E+01 -.739E-03 -.284E-02 -.348E-02 0.605E+02 0.110E+02 0.199E+02 -.677E+02 -.124E+02 -.229E+02 0.734E+01 0.137E+01 0.293E+01 0.123E-02 -.361E-03 -.446E-02 -.605E+02 0.110E+02 -.199E+02 0.677E+02 -.124E+02 0.229E+02 -.734E+01 0.137E+01 -.293E+01 -.123E-02 -.361E-03 0.446E-02 -.605E+02 -.110E+02 -.199E+02 0.677E+02 0.124E+02 0.229E+02 -.734E+01 -.137E+01 -.293E+01 -.123E-02 0.361E-03 0.446E-02 0.605E+02 -.110E+02 0.199E+02 -.677E+02 0.124E+02 -.229E+02 0.734E+01 -.137E+01 0.293E+01 0.123E-02 0.361E-03 -.446E-02 0.889E+01 0.410E+02 0.369E+02 -.101E+02 -.479E+02 -.411E+02 0.113E+01 0.681E+01 0.410E+01 -.620E-03 0.197E-02 0.160E-02 -.889E+01 0.410E+02 -.369E+02 0.101E+02 -.479E+02 0.411E+02 -.113E+01 0.681E+01 -.410E+01 0.620E-03 0.197E-02 -.160E-02 -.889E+01 -.410E+02 -.369E+02 0.101E+02 0.479E+02 0.411E+02 -.113E+01 -.681E+01 -.410E+01 0.620E-03 -.197E-02 -.160E-02 0.889E+01 -.410E+02 0.369E+02 -.101E+02 0.479E+02 -.411E+02 0.113E+01 -.681E+01 0.410E+01 -.620E-03 -.197E-02 0.160E-02 0.677E+01 -.406E+02 0.382E+02 -.743E+01 0.470E+02 -.429E+02 0.649E+00 -.643E+01 0.465E+01 -.183E-02 -.447E-02 0.154E-02 -.677E+01 -.406E+02 -.382E+02 0.743E+01 0.470E+02 0.429E+02 -.649E+00 -.643E+01 -.465E+01 0.183E-02 -.447E-02 -.154E-02 -.677E+01 0.406E+02 -.382E+02 0.743E+01 -.470E+02 0.429E+02 -.649E+00 0.643E+01 -.465E+01 0.183E-02 0.447E-02 -.154E-02 0.677E+01 0.406E+02 0.382E+02 -.743E+01 -.470E+02 -.429E+02 0.649E+00 0.643E+01 0.465E+01 -.183E-02 0.447E-02 0.154E-02 ----------------------------------------------------------------------------------------------- 0.207E-10 0.354E-10 0.595E-10 0.131E-12 -.227E-12 0.256E-12 -.204E-13 -.977E-14 0.977E-14 0.279E-12 -.403E-12 0.109E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 -1.90450 0.00000 12.00136 -0.000000 -0.000000 -0.000000 4.05796 3.14607 5.98220 0.000000 0.170154 -0.000000 7.16366 0.43638 17.96509 -0.000000 -0.170154 -0.000000 8.25019 3.20217 2.92591 -0.051459 0.171183 -0.230461 9.88613 3.20217 9.00154 0.051459 0.171183 0.230461 2.97143 0.38028 21.02139 0.051459 -0.171183 0.230461 1.33549 0.38028 14.94575 -0.051459 -0.171183 -0.230461 2.23868 0.68307 3.26980 -0.058836 0.107417 -0.117849 5.87723 0.68307 8.69461 0.058836 0.107417 0.117849 8.98294 2.89938 20.67749 0.058836 -0.107417 0.117849 5.34439 2.89938 15.25269 -0.058836 -0.107417 -0.117849 9.27190 3.15100 3.99412 0.177856 -0.040878 0.025840 8.86442 3.15100 7.93333 -0.177856 -0.040878 -0.025840 1.94972 0.43145 19.95318 -0.177856 0.040878 -0.025840 2.35720 0.43145 16.01396 0.177856 0.040878 0.025840 8.88247 3.51861 1.59328 -0.094347 -0.056834 0.310336 9.25385 3.51861 10.33417 0.094347 -0.056834 -0.310336 2.33915 0.06384 22.35401 0.094347 0.056834 -0.310336 1.96776 0.06384 13.61313 -0.094347 0.056834 0.310336 7.55274 1.89031 2.81136 -0.026052 -0.233840 -0.066163 10.58358 1.89031 9.11609 0.026052 -0.233840 0.066163 3.66888 1.69215 21.13594 0.026052 0.233840 0.066163 0.63804 1.69215 14.83120 -0.026052 0.233840 -0.066163 10.75217 1.56733 1.07192 0.110593 -0.127160 -0.050934 7.38415 1.56733 10.85553 -0.110593 -0.127160 0.050934 0.46945 2.01512 22.87537 -0.110593 0.127160 0.050934 3.83747 2.01512 13.09177 0.110593 0.127160 -0.050934 5.11323 2.35164 1.62477 0.054291 0.194291 0.015009 3.00268 2.35164 10.33964 -0.054291 0.194291 -0.015009 6.10838 1.23081 22.32253 -0.054291 -0.194291 -0.015009 8.21894 1.23081 13.60765 0.054291 -0.194291 0.015009 8.06351 0.36098 0.48889 0.079568 0.252298 0.315929 0.05240 0.36098 11.47552 -0.079568 0.252298 -0.315929 -1.85210 -0.36098 23.47688 -0.079568 -0.252298 -0.315929 6.15901 -0.36098 12.49026 0.079568 -0.252298 0.315929 7.75090 1.08465 6.67387 0.120871 -0.072463 0.118265 10.38542 1.08465 5.25359 -0.120871 -0.072463 -0.118265 3.47072 2.49780 17.27343 -0.120871 0.072463 -0.118265 0.83619 2.49780 18.69371 0.120871 0.072463 0.118265 2.78329 1.75420 6.75589 -0.226071 0.230208 -0.102286 5.33262 1.75420 5.20852 0.226071 0.230208 0.102286 8.43833 1.82825 17.19141 0.226071 -0.230208 0.102286 5.88899 1.82825 18.73878 -0.226071 -0.230208 -0.102286 12.90044 3.15808 4.28197 -0.024481 0.130903 -0.061526 5.23587 3.15808 7.64549 0.024481 0.130903 0.061526 -1.67883 0.42437 19.66533 0.024481 -0.130903 0.061526 5.98574 0.42437 16.30181 -0.024481 -0.130903 -0.061526 1.26535 1.31687 1.90211 -0.082154 0.148103 0.015273 6.85056 1.31687 10.06230 0.082154 0.148103 -0.015273 -0.06414 2.26558 22.08215 0.082154 -0.148103 -0.015273 4.37106 2.26558 13.88499 -0.082154 -0.148103 0.015273 10.14596 2.31159 1.29378 -0.032626 0.091686 0.116211 7.99036 2.31159 10.63367 0.032626 0.091686 -0.116211 1.07566 1.27086 22.65351 0.032626 -0.091686 -0.116211 3.23126 1.27086 13.31362 -0.032626 -0.091686 0.116211 4.62791 1.49411 1.58267 -0.035501 -0.138856 0.022664 3.48800 1.49411 10.38174 0.035501 -0.138856 -0.022664 6.59371 2.08834 22.36462 0.035501 0.138856 -0.022664 7.73361 2.08834 13.56556 -0.035501 0.138856 0.022664 5.93488 2.20807 2.14702 -0.026324 -0.146343 0.023591 2.18103 2.20807 9.81739 0.026324 -0.146343 -0.023591 5.28674 1.37438 21.80028 0.026324 0.146343 -0.023591 9.04058 1.37438 14.12990 -0.026324 0.146343 0.023591 7.80328 0.98708 1.20512 0.007164 -0.146057 -0.105697 0.31263 0.98708 10.75929 -0.007164 -0.146057 0.105697 3.41834 2.59537 22.74218 -0.007164 0.146057 0.105697 10.90899 2.59537 13.18801 0.007164 0.146057 -0.105697 7.30941 0.21558 -0.11125 -0.279485 -0.021961 -0.182190 0.80650 0.21558 12.07566 0.279485 -0.021961 0.182190 7.72120 3.36687 0.05581 0.279485 0.021961 0.182190 10.41512 3.36687 11.87164 -0.279485 0.021961 -0.182190 7.14920 0.70869 7.36566 -0.021834 0.069167 -0.021034 0.96671 0.70869 4.59875 0.021834 0.069167 0.021034 4.07242 2.87376 16.58164 0.021834 -0.069167 0.021034 10.25490 2.87376 19.34854 -0.021834 -0.069167 -0.021034 8.21543 1.84009 7.13793 -0.130542 0.005675 -0.064376 9.92088 1.84009 4.78952 0.130542 0.005675 0.064376 3.00618 1.74236 16.80936 0.130542 -0.005675 0.064376 1.30073 1.74236 19.15777 -0.130542 -0.005675 -0.064376 3.12936 0.95326 7.21007 -0.019702 -0.232666 0.116867 4.98655 0.95326 4.75434 0.019702 -0.232666 -0.116867 8.09225 2.62919 16.73723 0.019702 0.232666 -0.116867 6.23507 2.62919 19.19295 -0.019702 0.232666 0.116867 1.88472 1.56605 6.40016 0.069394 -0.084124 -0.030698 6.23119 1.56605 5.56425 -0.069394 -0.084124 0.030698 -0.68351 2.01640 17.58409 -0.069394 0.084124 0.030698 4.99043 2.01640 18.38305 0.069394 0.084124 -0.030698 2.74311 2.33634 3.79803 -0.023221 -0.110799 -0.095430 5.37280 2.33634 8.16638 0.023221 -0.110799 0.095430 -1.54190 1.24611 20.18622 0.023221 0.110799 0.095430 5.84881 1.24611 15.78092 -0.023221 0.110799 -0.095430 7.81136 0.35827 3.70742 0.000111 0.026907 -0.039378 0.30455 0.35827 8.25699 -0.000111 0.026907 0.039378 3.41026 3.22418 20.23988 -0.000111 -0.026907 0.039378 10.91707 3.22418 15.69031 0.000111 -0.026907 -0.039378 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4273575013 eV energy without entropy= -511.4273575013 energy(sigma->0) = -511.42735750 d Force = 0.4532480E-01[-0.239E-01, 0.115E+00] d Energy = 0.7036626E-01-0.250E-01 d Force =-0.6838372E+02[-0.695E+02,-0.672E+02] d Ewald =-0.1034824E+03 0.351E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2613375E-01 (-0.3210532E+00) number of electron 319.9999961 magnetization augmentation part 24.4568051 magnetization free energy = -0.505672134252E+03 energy without entropy= -0.505672134252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.7754792E-02 (-0.1006391E-01) number of electron 319.9999961 magnetization augmentation part 24.5081739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 1.1822 free energy = -0.505664379459E+03 energy without entropy= -0.505664379459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1851207E-02 (-0.7004390E-03) number of electron 319.9999961 magnetization augmentation part 24.5179986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2497 1.1384 1.3610 free energy = -0.505662528253E+03 energy without entropy= -0.505662528253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1623903E-03 (-0.9956481E-04) number of electron 319.9999961 magnetization augmentation part 24.5179986 magnetization free energy = -0.505662365862E+03 energy without entropy= -0.505662365862E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9062 2 -38.9062 3 -39.2299 4 -39.2299 5 -95.7390 6 -95.7390 7 -95.7390 8 -95.7390 9 -75.3943 10 -75.3943 11 -75.3943 12 -75.3943 13 -75.3551 14 -75.3551 15 -75.3551 16 -75.3551 17 -75.3491 18 -75.3492 19 -75.3491 20 -75.3492 21 -75.3739 22 -75.3739 23 -75.3739 24 -75.3739 25 -75.3084 26 -75.3084 27 -75.3084 28 -75.3084 29 -75.1309 30 -75.1309 31 -75.1309 32 -75.1309 33 -75.4140 34 -75.4140 35 -75.4140 36 -75.4140 37 -75.6919 38 -75.6919 39 -75.6919 40 -75.6919 41 -75.4025 42 -75.4025 43 -75.4025 44 -75.4025 45 -75.4806 46 -75.4806 47 -75.4806 48 -75.4806 49 -38.8782 50 -38.8783 51 -38.8782 52 -38.8783 53 -38.8547 54 -38.8547 55 -38.8547 56 -38.8547 57 -38.6093 58 -38.6093 59 -38.6093 60 -38.6093 61 -38.7805 62 -38.7805 63 -38.7805 64 -38.7805 65 -39.0495 66 -39.0495 67 -39.0495 68 -39.0495 69 -39.0441 70 -39.0441 71 -39.0441 72 -39.0441 73 -39.1584 74 -39.1584 75 -39.1584 76 -39.1584 77 -38.8875 78 -38.8875 79 -38.8875 80 -38.8875 81 -38.7921 82 -38.7921 83 -38.7921 84 -38.7921 85 -39.0129 86 -39.0128 87 -39.0129 88 -39.0128 89 -39.0278 90 -39.0278 91 -39.0278 92 -39.0278 93 -38.9990 94 -38.9990 95 -38.9990 96 -38.9990 E-fermi : -1.3018 XC(G=0): -8.3261 alpha+bet : -6.7773 Fermi energy: -1.3018038809 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1013 2.00000 2 -24.1001 2.00000 3 -24.0990 2.00000 4 -24.0978 2.00000 5 -20.6086 2.00000 6 -20.5990 2.00000 7 -20.4310 2.00000 8 -20.3698 2.00000 9 -20.3497 2.00000 10 -20.2931 2.00000 11 -20.2098 2.00000 12 -20.2036 2.00000 13 -20.1847 2.00000 14 -20.1633 2.00000 15 -20.1588 2.00000 16 -20.1383 2.00000 17 -20.0901 2.00000 18 -20.0799 2.00000 19 -20.0728 2.00000 20 -20.0504 2.00000 21 -20.0359 2.00000 22 -20.0102 2.00000 23 -19.9917 2.00000 24 -19.9836 2.00000 25 -19.9656 2.00000 26 -19.9350 2.00000 27 -19.8734 2.00000 28 -19.8562 2.00000 29 -19.8045 2.00000 30 -19.8036 2.00000 31 -19.7937 2.00000 32 -19.7871 2.00000 33 -19.7337 2.00000 34 -19.7305 2.00000 35 -19.7302 2.00000 36 -19.7187 2.00000 37 -19.6731 2.00000 38 -19.6563 2.00000 39 -19.6492 2.00000 40 -19.6296 2.00000 41 -10.0144 2.00000 42 -9.9760 2.00000 43 -9.9630 2.00000 44 -9.9225 2.00000 45 -8.7792 2.00000 46 -8.7548 2.00000 47 -8.6794 2.00000 48 -8.6241 2.00000 49 -8.6218 2.00000 50 -8.6011 2.00000 51 -8.5649 2.00000 52 -8.5421 2.00000 53 -8.4382 2.00000 54 -8.4283 2.00000 55 -8.4146 2.00000 56 -8.3762 2.00000 57 -8.3542 2.00000 58 -8.3505 2.00000 59 -8.2629 2.00000 60 -8.2148 2.00000 61 -8.0571 2.00000 62 -8.0488 2.00000 63 -8.0416 2.00000 64 -8.0072 2.00000 65 -7.9437 2.00000 66 -7.9327 2.00000 67 -7.9020 2.00000 68 -7.8879 2.00000 69 -7.2317 2.00000 70 -7.2161 2.00000 71 -7.1866 2.00000 72 -7.1821 2.00000 73 -7.0432 2.00000 74 -6.9779 2.00000 75 -6.8403 2.00000 76 -6.7502 2.00000 77 -6.6328 2.00000 78 -6.6164 2.00000 79 -6.4914 2.00000 80 -6.4802 2.00000 81 -6.0044 2.00000 82 -5.9878 2.00000 83 -5.9742 2.00000 84 -5.9357 2.00000 85 -5.4640 2.00000 86 -5.4413 2.00000 87 -5.3030 2.00000 88 -5.2780 2.00000 89 -5.1218 2.00000 90 -5.1106 2.00000 91 -4.9114 2.00000 92 -4.8374 2.00000 93 -4.8288 2.00000 94 -4.8117 2.00000 95 -4.7803 2.00000 96 -4.7432 2.00000 97 -4.6519 2.00000 98 -4.6462 2.00000 99 -4.5931 2.00000 100 -4.4624 2.00000 101 -4.4536 2.00000 102 -4.4213 2.00000 103 -4.3283 2.00000 104 -4.2979 2.00000 105 -3.8858 2.00000 106 -3.8252 2.00000 107 -3.7975 2.00000 108 -3.7796 2.00000 109 -3.7732 2.00000 110 -3.7458 2.00000 111 -3.7292 2.00000 112 -3.7288 2.00000 113 -3.6170 2.00000 114 -3.6039 2.00000 115 -3.5690 2.00000 116 -3.5018 2.00000 117 -3.4503 2.00000 118 -3.4309 2.00000 119 -3.4282 2.00000 120 -3.4177 2.00000 121 -3.3924 2.00000 122 -3.3828 2.00000 123 -3.3699 2.00000 124 -3.3605 2.00000 125 -3.1697 2.00000 126 -3.1587 2.00000 127 -3.0930 2.00000 128 -3.0920 2.00000 129 -2.8736 2.00000 130 -2.8711 2.00000 131 -2.4437 2.00000 132 -2.4428 2.00000 133 -2.4161 2.00000 134 -2.4150 2.00000 135 -2.4137 2.00000 136 -2.4057 2.00000 137 -2.2971 2.00000 138 -2.2465 2.00000 139 -2.2138 2.00000 140 -2.2039 2.00000 141 -2.1983 2.00000 142 -2.1243 2.00000 143 -2.1048 2.00000 144 -2.0538 2.00000 145 -1.8937 2.00000 146 -1.8799 2.00000 147 -1.8545 2.00000 148 -1.8138 2.00000 149 -1.7660 2.00000 150 -1.7604 2.00000 151 -1.7595 2.00000 152 -1.7421 2.00000 153 -1.7358 2.00000 154 -1.7352 2.00000 155 -1.7351 2.00000 156 -1.7178 2.00000 157 -1.6992 2.00000 158 -1.6457 2.00000 159 -1.5731 2.00000 160 -1.5524 2.00000 161 3.8395 0.00000 162 4.2810 0.00000 163 4.3118 0.00000 164 5.1677 0.00000 165 5.6966 0.00000 166 6.3613 0.00000 167 6.8027 0.00000 168 6.8146 0.00000 169 6.8747 0.00000 170 7.0093 0.00000 171 7.0624 0.00000 172 7.1586 0.00000 173 7.1740 0.00000 174 7.1772 0.00000 175 7.2776 0.00000 176 7.2815 0.00000 177 7.3761 0.00000 178 7.4493 0.00000 179 7.5508 0.00000 180 7.7428 0.00000 181 7.7582 0.00000 182 7.8650 0.00000 183 7.9238 0.00000 184 7.9787 0.00000 185 8.1054 0.00000 186 8.1065 0.00000 187 8.1914 0.00000 188 8.3031 0.00000 189 8.4289 0.00000 190 8.4795 0.00000 191 8.5485 0.00000 192 8.6086 0.00000 193 8.6282 0.00000 194 8.6820 0.00000 195 8.9404 0.00000 196 8.9516 0.00000 197 8.9873 0.00000 198 9.1202 0.00000 199 9.1340 0.00000 200 9.1399 0.00000 201 9.1569 0.00000 202 9.2950 0.00000 203 9.3347 0.00000 204 9.4708 0.00000 205 9.5053 0.00000 206 9.5542 0.00000 207 9.5890 0.00000 208 9.6347 0.00000 209 9.7254 0.00000 210 9.7356 0.00000 211 9.7533 0.00000 212 9.7816 0.00000 213 10.1399 0.00000 214 10.1691 0.00000 215 10.2477 0.00000 216 10.2797 0.00000 217 10.2988 0.00000 218 10.4049 0.00000 219 10.4138 0.00000 220 10.5398 0.00000 221 10.5645 0.00000 222 10.5945 0.00000 223 10.6507 0.00000 224 10.7370 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0958 2.00000 2 -24.0949 2.00000 3 -24.0941 2.00000 4 -24.0928 2.00000 5 -20.5764 2.00000 6 -20.5741 2.00000 7 -20.4450 2.00000 8 -20.4224 2.00000 9 -20.3561 2.00000 10 -20.3325 2.00000 11 -20.2895 2.00000 12 -20.2685 2.00000 13 -20.2429 2.00000 14 -20.1931 2.00000 15 -20.1657 2.00000 16 -20.1446 2.00000 17 -20.1257 2.00000 18 -20.1017 2.00000 19 -20.0920 2.00000 20 -20.0666 2.00000 21 -20.0576 2.00000 22 -20.0512 2.00000 23 -20.0342 2.00000 24 -19.9664 2.00000 25 -19.9495 2.00000 26 -19.9345 2.00000 27 -19.9188 2.00000 28 -19.8882 2.00000 29 -19.7883 2.00000 30 -19.7781 2.00000 31 -19.7636 2.00000 32 -19.7581 2.00000 33 -19.7346 2.00000 34 -19.7158 2.00000 35 -19.6957 2.00000 36 -19.6868 2.00000 37 -19.6092 2.00000 38 -19.5712 2.00000 39 -19.5372 2.00000 40 -19.5123 2.00000 41 -10.2186 2.00000 42 -10.1714 2.00000 43 -10.1387 2.00000 44 -10.0813 2.00000 45 -8.7495 2.00000 46 -8.7246 2.00000 47 -8.6133 2.00000 48 -8.5990 2.00000 49 -8.5644 2.00000 50 -8.4999 2.00000 51 -8.4578 2.00000 52 -8.4235 2.00000 53 -8.3966 2.00000 54 -8.3732 2.00000 55 -8.3417 2.00000 56 -8.3151 2.00000 57 -8.2642 2.00000 58 -8.2438 2.00000 59 -8.2246 2.00000 60 -8.1656 2.00000 61 -8.1475 2.00000 62 -8.1303 2.00000 63 -8.0869 2.00000 64 -8.0086 2.00000 65 -7.9838 2.00000 66 -7.9213 2.00000 67 -7.8603 2.00000 68 -7.7786 2.00000 69 -7.1242 2.00000 70 -7.1126 2.00000 71 -6.9864 2.00000 72 -6.9783 2.00000 73 -6.9040 2.00000 74 -6.8988 2.00000 75 -6.8059 2.00000 76 -6.7879 2.00000 77 -6.6707 2.00000 78 -6.6350 2.00000 79 -6.5336 2.00000 80 -6.5289 2.00000 81 -6.1807 2.00000 82 -6.1790 2.00000 83 -6.0219 2.00000 84 -6.0194 2.00000 85 -5.4255 2.00000 86 -5.4127 2.00000 87 -5.2841 2.00000 88 -5.1556 2.00000 89 -5.0859 2.00000 90 -5.0699 2.00000 91 -4.9726 2.00000 92 -4.9388 2.00000 93 -4.8936 2.00000 94 -4.8332 2.00000 95 -4.7027 2.00000 96 -4.6905 2.00000 97 -4.6787 2.00000 98 -4.6165 2.00000 99 -4.6009 2.00000 100 -4.5695 2.00000 101 -4.5162 2.00000 102 -4.4716 2.00000 103 -4.4399 2.00000 104 -4.4026 2.00000 105 -4.0021 2.00000 106 -3.9773 2.00000 107 -3.8809 2.00000 108 -3.8471 2.00000 109 -3.8236 2.00000 110 -3.7896 2.00000 111 -3.7370 2.00000 112 -3.7178 2.00000 113 -3.6769 2.00000 114 -3.5801 2.00000 115 -3.5668 2.00000 116 -3.5470 2.00000 117 -3.5071 2.00000 118 -3.4748 2.00000 119 -3.4632 2.00000 120 -3.4441 2.00000 121 -3.4096 2.00000 122 -3.3845 2.00000 123 -3.3499 2.00000 124 -3.3245 2.00000 125 -3.1804 2.00000 126 -3.1760 2.00000 127 -2.9142 2.00000 128 -2.8995 2.00000 129 -2.7761 2.00000 130 -2.7719 2.00000 131 -2.5294 2.00000 132 -2.4982 2.00000 133 -2.4888 2.00000 134 -2.4346 2.00000 135 -2.3868 2.00000 136 -2.3544 2.00000 137 -2.3390 2.00000 138 -2.3126 2.00000 139 -2.2882 2.00000 140 -2.2271 2.00000 141 -2.1675 2.00000 142 -2.1657 2.00000 143 -2.1035 2.00000 144 -2.0699 2.00000 145 -1.9704 2.00000 146 -1.9274 2.00000 147 -1.8649 2.00000 148 -1.8412 2.00000 149 -1.7974 2.00000 150 -1.7836 2.00000 151 -1.7665 2.00000 152 -1.7525 2.00000 153 -1.7446 2.00000 154 -1.7253 2.00000 155 -1.7201 2.00000 156 -1.6989 2.00000 157 -1.6541 2.00000 158 -1.6400 2.00000 159 -1.6040 2.00000 160 -1.5253 2.00000 161 4.6428 0.00000 162 4.9097 0.00000 163 5.0870 0.00000 164 5.6757 0.00000 165 6.1078 0.00000 166 6.2776 0.00000 167 6.4267 0.00000 168 6.4604 0.00000 169 6.8321 0.00000 170 6.8575 0.00000 171 6.8592 0.00000 172 6.9905 0.00000 173 7.1144 0.00000 174 7.1644 0.00000 175 7.3036 0.00000 176 7.4002 0.00000 177 7.4111 0.00000 178 7.4650 0.00000 179 7.5238 0.00000 180 7.5619 0.00000 181 7.6091 0.00000 182 7.6421 0.00000 183 7.7928 0.00000 184 7.8745 0.00000 185 7.9061 0.00000 186 7.9605 0.00000 187 7.9994 0.00000 188 8.0503 0.00000 189 8.1649 0.00000 190 8.2503 0.00000 191 8.2942 0.00000 192 8.3837 0.00000 193 8.4467 0.00000 194 8.5647 0.00000 195 8.6928 0.00000 196 8.7821 0.00000 197 8.8384 0.00000 198 8.8966 0.00000 199 9.0138 0.00000 200 9.0788 0.00000 201 9.2690 0.00000 202 9.2981 0.00000 203 9.3375 0.00000 204 9.3691 0.00000 205 9.5026 0.00000 206 9.5943 0.00000 207 9.6258 0.00000 208 9.6911 0.00000 209 9.7973 0.00000 210 9.8873 0.00000 211 10.0006 0.00000 212 10.1176 0.00000 213 10.1279 0.00000 214 10.2249 0.00000 215 10.2562 0.00000 216 10.3211 0.00000 217 10.4102 0.00000 218 10.4377 0.00000 219 10.5456 0.00000 220 10.5654 0.00000 221 10.6318 0.00000 222 10.6947 0.00000 223 10.7081 0.00000 224 10.8293 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.0938 2.00000 2 -24.0930 2.00000 3 -24.0924 2.00000 4 -24.0915 2.00000 5 -20.5564 2.00000 6 -20.5533 2.00000 7 -20.4562 2.00000 8 -20.4515 2.00000 9 -20.3717 2.00000 10 -20.3543 2.00000 11 -20.3085 2.00000 12 -20.2860 2.00000 13 -20.2114 2.00000 14 -20.1989 2.00000 15 -20.1957 2.00000 16 -20.1513 2.00000 17 -20.1364 2.00000 18 -20.1058 2.00000 19 -20.1036 2.00000 20 -20.0857 2.00000 21 -20.0718 2.00000 22 -20.0636 2.00000 23 -20.0314 2.00000 24 -20.0200 2.00000 25 -19.9451 2.00000 26 -19.9193 2.00000 27 -19.8833 2.00000 28 -19.8737 2.00000 29 -19.7971 2.00000 30 -19.7700 2.00000 31 -19.7539 2.00000 32 -19.7341 2.00000 33 -19.7175 2.00000 34 -19.7117 2.00000 35 -19.7062 2.00000 36 -19.7023 2.00000 37 -19.5373 2.00000 38 -19.5367 2.00000 39 -19.5202 2.00000 40 -19.5200 2.00000 41 -10.2344 2.00000 42 -10.2296 2.00000 43 -10.1794 2.00000 44 -10.1737 2.00000 45 -8.7247 2.00000 46 -8.6739 2.00000 47 -8.6441 2.00000 48 -8.5470 2.00000 49 -8.5367 2.00000 50 -8.5185 2.00000 51 -8.4942 2.00000 52 -8.4344 2.00000 53 -8.4159 2.00000 54 -8.3948 2.00000 55 -8.3566 2.00000 56 -8.2993 2.00000 57 -8.2609 2.00000 58 -8.2358 2.00000 59 -8.2330 2.00000 60 -8.2148 2.00000 61 -8.1469 2.00000 62 -8.1247 2.00000 63 -8.0608 2.00000 64 -8.0270 2.00000 65 -7.7816 2.00000 66 -7.7793 2.00000 67 -7.7095 2.00000 68 -7.7071 2.00000 69 -7.1970 2.00000 70 -7.1839 2.00000 71 -7.1027 2.00000 72 -7.0747 2.00000 73 -6.8244 2.00000 74 -6.8047 2.00000 75 -6.7766 2.00000 76 -6.7235 2.00000 77 -6.6890 2.00000 78 -6.5936 2.00000 79 -6.5223 2.00000 80 -6.4864 2.00000 81 -6.2251 2.00000 82 -6.2230 2.00000 83 -6.0431 2.00000 84 -6.0389 2.00000 85 -5.4000 2.00000 86 -5.3970 2.00000 87 -5.2827 2.00000 88 -5.2688 2.00000 89 -5.0712 2.00000 90 -5.0546 2.00000 91 -5.0147 2.00000 92 -4.9133 2.00000 93 -4.8933 2.00000 94 -4.8667 2.00000 95 -4.7898 2.00000 96 -4.7012 2.00000 97 -4.6534 2.00000 98 -4.6131 2.00000 99 -4.5890 2.00000 100 -4.5387 2.00000 101 -4.5110 2.00000 102 -4.4884 2.00000 103 -4.3998 2.00000 104 -4.3870 2.00000 105 -4.0741 2.00000 106 -4.0111 2.00000 107 -3.9603 2.00000 108 -3.8459 2.00000 109 -3.8383 2.00000 110 -3.8134 2.00000 111 -3.7635 2.00000 112 -3.7427 2.00000 113 -3.7167 2.00000 114 -3.6204 2.00000 115 -3.5788 2.00000 116 -3.5306 2.00000 117 -3.5181 2.00000 118 -3.4855 2.00000 119 -3.4509 2.00000 120 -3.4310 2.00000 121 -3.4070 2.00000 122 -3.3764 2.00000 123 -3.3361 2.00000 124 -3.3189 2.00000 125 -3.1127 2.00000 126 -3.0973 2.00000 127 -2.9555 2.00000 128 -2.9368 2.00000 129 -2.7502 2.00000 130 -2.7476 2.00000 131 -2.5431 2.00000 132 -2.5240 2.00000 133 -2.4958 2.00000 134 -2.4794 2.00000 135 -2.3427 2.00000 136 -2.3415 2.00000 137 -2.3406 2.00000 138 -2.3164 2.00000 139 -2.2350 2.00000 140 -2.2246 2.00000 141 -2.1757 2.00000 142 -2.1677 2.00000 143 -2.1158 2.00000 144 -2.0827 2.00000 145 -2.0197 2.00000 146 -1.9909 2.00000 147 -1.8851 2.00000 148 -1.8295 2.00000 149 -1.8256 2.00000 150 -1.7843 2.00000 151 -1.7630 2.00000 152 -1.7615 2.00000 153 -1.7451 2.00000 154 -1.7171 2.00000 155 -1.7080 2.00000 156 -1.6925 2.00000 157 -1.6273 2.00000 158 -1.6064 2.00000 159 -1.5861 2.00000 160 -1.5753 2.00000 161 4.9708 0.00000 162 5.3055 0.00000 163 5.3101 0.00000 164 5.9994 0.00000 165 6.2732 0.00000 166 6.3889 0.00000 167 6.5307 0.00000 168 6.5341 0.00000 169 6.7636 0.00000 170 6.8609 0.00000 171 6.8772 0.00000 172 6.9212 0.00000 173 6.9235 0.00000 174 7.0104 0.00000 175 7.1780 0.00000 176 7.1966 0.00000 177 7.3130 0.00000 178 7.3673 0.00000 179 7.4510 0.00000 180 7.4750 0.00000 181 7.5575 0.00000 182 7.5696 0.00000 183 7.5852 0.00000 184 7.6815 0.00000 185 7.7466 0.00000 186 7.8112 0.00000 187 7.8354 0.00000 188 7.8658 0.00000 189 7.9525 0.00000 190 8.0534 0.00000 191 8.3036 0.00000 192 8.3266 0.00000 193 8.4410 0.00000 194 8.4837 0.00000 195 8.6034 0.00000 196 8.6805 0.00000 197 8.7616 0.00000 198 8.9217 0.00000 199 8.9739 0.00000 200 9.2699 0.00000 201 9.3981 0.00000 202 9.4394 0.00000 203 9.4951 0.00000 204 9.5206 0.00000 205 9.6122 0.00000 206 9.6736 0.00000 207 9.8404 0.00000 208 9.8650 0.00000 209 9.9312 0.00000 210 10.0085 0.00000 211 10.0235 0.00000 212 10.1584 0.00000 213 10.2312 0.00000 214 10.2374 0.00000 215 10.2722 0.00000 216 10.3062 0.00000 217 10.4743 0.00000 218 10.5103 0.00000 219 10.5940 0.00000 220 10.6375 0.00000 221 10.6590 0.00000 222 10.7194 0.00000 223 10.7361 0.00000 224 10.8202 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.0976 2.00000 2 -24.0968 2.00000 3 -24.0956 2.00000 4 -24.0947 2.00000 5 -20.5872 2.00000 6 -20.5850 2.00000 7 -20.4256 2.00000 8 -20.4018 2.00000 9 -20.3613 2.00000 10 -20.3226 2.00000 11 -20.2540 2.00000 12 -20.2341 2.00000 13 -20.2317 2.00000 14 -20.1877 2.00000 15 -20.1513 2.00000 16 -20.1284 2.00000 17 -20.1182 2.00000 18 -20.1051 2.00000 19 -20.0883 2.00000 20 -20.0614 2.00000 21 -20.0408 2.00000 22 -20.0274 2.00000 23 -20.0181 2.00000 24 -19.9777 2.00000 25 -19.9555 2.00000 26 -19.9474 2.00000 27 -19.9100 2.00000 28 -19.8961 2.00000 29 -19.8008 2.00000 30 -19.7916 2.00000 31 -19.7829 2.00000 32 -19.7505 2.00000 33 -19.7420 2.00000 34 -19.7203 2.00000 35 -19.7036 2.00000 36 -19.6948 2.00000 37 -19.6266 2.00000 38 -19.6039 2.00000 39 -19.5784 2.00000 40 -19.5476 2.00000 41 -10.1375 2.00000 42 -10.0902 2.00000 43 -10.0687 2.00000 44 -10.0147 2.00000 45 -8.7530 2.00000 46 -8.7337 2.00000 47 -8.6301 2.00000 48 -8.6174 2.00000 49 -8.5798 2.00000 50 -8.5265 2.00000 51 -8.4942 2.00000 52 -8.4583 2.00000 53 -8.4213 2.00000 54 -8.4054 2.00000 55 -8.3709 2.00000 56 -8.3213 2.00000 57 -8.2806 2.00000 58 -8.2646 2.00000 59 -8.2521 2.00000 60 -8.1956 2.00000 61 -8.1251 2.00000 62 -8.1002 2.00000 63 -8.0321 2.00000 64 -8.0030 2.00000 65 -7.9494 2.00000 66 -7.8955 2.00000 67 -7.8885 2.00000 68 -7.8661 2.00000 69 -7.2249 2.00000 70 -7.1619 2.00000 71 -7.0495 2.00000 72 -6.9991 2.00000 73 -6.9895 2.00000 74 -6.9500 2.00000 75 -6.8036 2.00000 76 -6.7346 2.00000 77 -6.6983 2.00000 78 -6.6777 2.00000 79 -6.5855 2.00000 80 -6.5490 2.00000 81 -6.0931 2.00000 82 -6.0834 2.00000 83 -5.9945 2.00000 84 -5.9848 2.00000 85 -5.4215 2.00000 86 -5.3890 2.00000 87 -5.2169 2.00000 88 -5.2144 2.00000 89 -5.1622 2.00000 90 -5.0899 2.00000 91 -4.9341 2.00000 92 -4.9180 2.00000 93 -4.8730 2.00000 94 -4.8399 2.00000 95 -4.7744 2.00000 96 -4.7435 2.00000 97 -4.7137 2.00000 98 -4.6363 2.00000 99 -4.5946 2.00000 100 -4.5507 2.00000 101 -4.4999 2.00000 102 -4.4825 2.00000 103 -4.3722 2.00000 104 -4.3595 2.00000 105 -3.9245 2.00000 106 -3.8702 2.00000 107 -3.8368 2.00000 108 -3.8053 2.00000 109 -3.7895 2.00000 110 -3.7570 2.00000 111 -3.7283 2.00000 112 -3.7013 2.00000 113 -3.6519 2.00000 114 -3.6292 2.00000 115 -3.5584 2.00000 116 -3.5131 2.00000 117 -3.4717 2.00000 118 -3.4600 2.00000 119 -3.4404 2.00000 120 -3.4223 2.00000 121 -3.3988 2.00000 122 -3.3939 2.00000 123 -3.3526 2.00000 124 -3.3434 2.00000 125 -3.1790 2.00000 126 -3.1723 2.00000 127 -2.9726 2.00000 128 -2.9634 2.00000 129 -2.8112 2.00000 130 -2.7987 2.00000 131 -2.4972 2.00000 132 -2.4788 2.00000 133 -2.4474 2.00000 134 -2.4201 2.00000 135 -2.4100 2.00000 136 -2.3656 2.00000 137 -2.3397 2.00000 138 -2.2998 2.00000 139 -2.2759 2.00000 140 -2.2272 2.00000 141 -2.1586 2.00000 142 -2.1543 2.00000 143 -2.0906 2.00000 144 -2.0697 2.00000 145 -1.9531 2.00000 146 -1.9053 2.00000 147 -1.8590 2.00000 148 -1.8163 2.00000 149 -1.7830 2.00000 150 -1.7707 2.00000 151 -1.7564 2.00000 152 -1.7492 2.00000 153 -1.7432 2.00000 154 -1.7231 2.00000 155 -1.7092 2.00000 156 -1.6982 2.00000 157 -1.6892 2.00000 158 -1.6606 2.00000 159 -1.5988 2.00000 160 -1.5438 2.00000 161 4.2791 0.00000 162 4.5717 0.00000 163 4.7749 0.00000 164 5.4007 0.00000 165 5.9347 0.00000 166 6.3863 0.00000 167 6.6185 0.00000 168 6.7312 0.00000 169 6.8908 0.00000 170 6.9013 0.00000 171 6.9734 0.00000 172 7.0480 0.00000 173 7.1126 0.00000 174 7.2260 0.00000 175 7.2894 0.00000 176 7.3341 0.00000 177 7.3872 0.00000 178 7.4119 0.00000 179 7.5167 0.00000 180 7.6029 0.00000 181 7.7534 0.00000 182 7.7785 0.00000 183 7.8679 0.00000 184 7.8884 0.00000 185 7.9572 0.00000 186 7.9980 0.00000 187 8.0821 0.00000 188 8.1795 0.00000 189 8.2654 0.00000 190 8.3378 0.00000 191 8.3951 0.00000 192 8.4665 0.00000 193 8.5508 0.00000 194 8.6747 0.00000 195 8.7054 0.00000 196 8.7550 0.00000 197 8.7850 0.00000 198 8.8919 0.00000 199 8.9695 0.00000 200 9.0990 0.00000 201 9.1818 0.00000 202 9.2211 0.00000 203 9.3174 0.00000 204 9.4267 0.00000 205 9.4442 0.00000 206 9.5557 0.00000 207 9.6204 0.00000 208 9.6693 0.00000 209 9.7232 0.00000 210 9.8300 0.00000 211 9.9334 0.00000 212 9.9980 0.00000 213 10.1383 0.00000 214 10.1845 0.00000 215 10.2686 0.00000 216 10.2799 0.00000 217 10.4275 0.00000 218 10.4677 0.00000 219 10.4895 0.00000 220 10.5592 0.00000 221 10.5936 0.00000 222 10.6148 0.00000 223 10.7244 0.00000 224 10.8068 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.0927 2.00000 2 -24.0923 2.00000 3 -24.0912 2.00000 4 -24.0905 2.00000 5 -20.5598 2.00000 6 -20.5594 2.00000 7 -20.4577 2.00000 8 -20.4538 2.00000 9 -20.3401 2.00000 10 -20.3202 2.00000 11 -20.2916 2.00000 12 -20.2598 2.00000 13 -20.2407 2.00000 14 -20.2093 2.00000 15 -20.1783 2.00000 16 -20.1596 2.00000 17 -20.1395 2.00000 18 -20.1144 2.00000 19 -20.1103 2.00000 20 -20.0867 2.00000 21 -20.0587 2.00000 22 -20.0507 2.00000 23 -20.0167 2.00000 24 -20.0076 2.00000 25 -19.9874 2.00000 26 -19.9623 2.00000 27 -19.9296 2.00000 28 -19.9074 2.00000 29 -19.7950 2.00000 30 -19.7893 2.00000 31 -19.7676 2.00000 32 -19.7397 2.00000 33 -19.7319 2.00000 34 -19.6963 2.00000 35 -19.6902 2.00000 36 -19.6641 2.00000 37 -19.5424 2.00000 38 -19.5346 2.00000 39 -19.5165 2.00000 40 -19.4924 2.00000 41 -10.2510 2.00000 42 -10.1998 2.00000 43 -10.1630 2.00000 44 -10.1065 2.00000 45 -8.6891 2.00000 46 -8.6618 2.00000 47 -8.6054 2.00000 48 -8.5633 2.00000 49 -8.5447 2.00000 50 -8.5226 2.00000 51 -8.4948 2.00000 52 -8.4558 2.00000 53 -8.4057 2.00000 54 -8.3796 2.00000 55 -8.3509 2.00000 56 -8.2886 2.00000 57 -8.2576 2.00000 58 -8.2043 2.00000 59 -8.1908 2.00000 60 -8.1439 2.00000 61 -8.1380 2.00000 62 -8.0882 2.00000 63 -8.0359 2.00000 64 -7.9866 2.00000 65 -7.8185 2.00000 66 -7.7851 2.00000 67 -7.7416 2.00000 68 -7.7373 2.00000 69 -7.2010 2.00000 70 -7.1234 2.00000 71 -7.0810 2.00000 72 -7.0522 2.00000 73 -6.9968 2.00000 74 -6.9832 2.00000 75 -6.8479 2.00000 76 -6.8347 2.00000 77 -6.6343 2.00000 78 -6.6145 2.00000 79 -6.5706 2.00000 80 -6.5181 2.00000 81 -6.1538 2.00000 82 -6.1476 2.00000 83 -6.0192 2.00000 84 -6.0071 2.00000 85 -5.3715 2.00000 86 -5.3614 2.00000 87 -5.2673 2.00000 88 -5.1747 2.00000 89 -5.1470 2.00000 90 -5.1105 2.00000 91 -5.0219 2.00000 92 -4.9890 2.00000 93 -4.9599 2.00000 94 -4.9386 2.00000 95 -4.8978 2.00000 96 -4.8125 2.00000 97 -4.7685 2.00000 98 -4.7391 2.00000 99 -4.6719 2.00000 100 -4.6248 2.00000 101 -4.5103 2.00000 102 -4.4502 2.00000 103 -4.3852 2.00000 104 -4.3637 2.00000 105 -3.9199 2.00000 106 -3.9088 2.00000 107 -3.8735 2.00000 108 -3.8566 2.00000 109 -3.8312 2.00000 110 -3.7489 2.00000 111 -3.7346 2.00000 112 -3.6862 2.00000 113 -3.6780 2.00000 114 -3.5758 2.00000 115 -3.5586 2.00000 116 -3.5093 2.00000 117 -3.4833 2.00000 118 -3.4683 2.00000 119 -3.4553 2.00000 120 -3.4368 2.00000 121 -3.3755 2.00000 122 -3.3722 2.00000 123 -3.3258 2.00000 124 -3.3242 2.00000 125 -3.1289 2.00000 126 -3.1243 2.00000 127 -2.8576 2.00000 128 -2.8490 2.00000 129 -2.7094 2.00000 130 -2.6731 2.00000 131 -2.5813 2.00000 132 -2.5475 2.00000 133 -2.5337 2.00000 134 -2.4377 2.00000 135 -2.4124 2.00000 136 -2.3765 2.00000 137 -2.3416 2.00000 138 -2.3365 2.00000 139 -2.3078 2.00000 140 -2.2876 2.00000 141 -2.2177 2.00000 142 -2.1689 2.00000 143 -2.0900 2.00000 144 -2.0637 2.00000 145 -2.0094 2.00000 146 -1.9411 2.00000 147 -1.8506 2.00000 148 -1.8265 2.00000 149 -1.7955 2.00000 150 -1.7898 2.00000 151 -1.7492 2.00000 152 -1.7321 2.00000 153 -1.7207 2.00000 154 -1.7112 2.00000 155 -1.6977 2.00000 156 -1.6858 2.00000 157 -1.6720 2.00000 158 -1.6654 2.00000 159 -1.6362 2.00000 160 -1.5686 2.00000 161 5.0272 0.00000 162 5.1714 0.00000 163 5.4644 0.00000 164 5.8008 0.00000 165 6.2894 0.00000 166 6.3555 0.00000 167 6.4569 0.00000 168 6.5945 0.00000 169 6.7198 0.00000 170 6.7779 0.00000 171 6.8917 0.00000 172 7.0152 0.00000 173 7.0695 0.00000 174 7.1416 0.00000 175 7.1687 0.00000 176 7.2993 0.00000 177 7.3411 0.00000 178 7.3714 0.00000 179 7.3987 0.00000 180 7.4617 0.00000 181 7.5174 0.00000 182 7.5673 0.00000 183 7.6778 0.00000 184 7.7068 0.00000 185 7.7365 0.00000 186 7.7832 0.00000 187 7.8539 0.00000 188 7.9632 0.00000 189 8.0725 0.00000 190 8.1659 0.00000 191 8.2020 0.00000 192 8.2505 0.00000 193 8.3722 0.00000 194 8.4801 0.00000 195 8.5339 0.00000 196 8.6022 0.00000 197 8.6877 0.00000 198 8.8031 0.00000 199 8.8343 0.00000 200 8.8722 0.00000 201 9.1246 0.00000 202 9.2107 0.00000 203 9.2499 0.00000 204 9.4372 0.00000 205 9.5771 0.00000 206 9.6056 0.00000 207 9.7055 0.00000 208 9.7345 0.00000 209 9.8821 0.00000 210 9.9315 0.00000 211 10.0242 0.00000 212 10.0792 0.00000 213 10.1570 0.00000 214 10.2434 0.00000 215 10.3079 0.00000 216 10.3616 0.00000 217 10.4437 0.00000 218 10.5013 0.00000 219 10.5515 0.00000 220 10.5698 0.00000 221 10.6829 0.00000 222 10.7716 0.00000 223 10.8092 0.00000 224 10.8894 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.0901 2.00000 2 -24.0894 2.00000 3 -24.0889 2.00000 4 -24.0882 2.00000 5 -20.5344 2.00000 6 -20.5337 2.00000 7 -20.5035 2.00000 8 -20.5025 2.00000 9 -20.3024 2.00000 10 -20.2716 2.00000 11 -20.2699 2.00000 12 -20.2547 2.00000 13 -20.2340 2.00000 14 -20.2150 2.00000 15 -20.2053 2.00000 16 -20.1934 2.00000 17 -20.1891 2.00000 18 -20.1543 2.00000 19 -20.0908 2.00000 20 -20.0851 2.00000 21 -20.0846 2.00000 22 -20.0641 2.00000 23 -20.0489 2.00000 24 -20.0416 2.00000 25 -20.0206 2.00000 26 -19.9670 2.00000 27 -19.9103 2.00000 28 -19.8834 2.00000 29 -19.8293 2.00000 30 -19.8038 2.00000 31 -19.7643 2.00000 32 -19.7434 2.00000 33 -19.6946 2.00000 34 -19.6901 2.00000 35 -19.6636 2.00000 36 -19.6528 2.00000 37 -19.5048 2.00000 38 -19.4993 2.00000 39 -19.4836 2.00000 40 -19.4797 2.00000 41 -10.2881 2.00000 42 -10.2610 2.00000 43 -10.1793 2.00000 44 -10.1482 2.00000 45 -8.6335 2.00000 46 -8.6197 2.00000 47 -8.6172 2.00000 48 -8.6054 2.00000 49 -8.5082 2.00000 50 -8.4862 2.00000 51 -8.4553 2.00000 52 -8.3991 2.00000 53 -8.3867 2.00000 54 -8.3639 2.00000 55 -8.3094 2.00000 56 -8.3087 2.00000 57 -8.2486 2.00000 58 -8.2370 2.00000 59 -8.1525 2.00000 60 -8.1498 2.00000 61 -8.1433 2.00000 62 -8.0422 2.00000 63 -7.9549 2.00000 64 -7.9434 2.00000 65 -7.7812 2.00000 66 -7.7218 2.00000 67 -7.6521 2.00000 68 -7.6308 2.00000 69 -7.2250 2.00000 70 -7.2087 2.00000 71 -7.1900 2.00000 72 -7.1348 2.00000 73 -7.1050 2.00000 74 -7.0583 2.00000 75 -6.9042 2.00000 76 -6.8927 2.00000 77 -6.5558 2.00000 78 -6.5330 2.00000 79 -6.4547 2.00000 80 -6.4411 2.00000 81 -6.1461 2.00000 82 -6.1305 2.00000 83 -6.0117 2.00000 84 -6.0110 2.00000 85 -5.3486 2.00000 86 -5.3383 2.00000 87 -5.2581 2.00000 88 -5.2569 2.00000 89 -5.1375 2.00000 90 -5.1317 2.00000 91 -5.1218 2.00000 92 -5.0494 2.00000 93 -5.0331 2.00000 94 -5.0184 2.00000 95 -4.9370 2.00000 96 -4.9132 2.00000 97 -4.8720 2.00000 98 -4.8265 2.00000 99 -4.7240 2.00000 100 -4.6559 2.00000 101 -4.5767 2.00000 102 -4.3924 2.00000 103 -4.3657 2.00000 104 -4.3011 2.00000 105 -3.9869 2.00000 106 -3.9347 2.00000 107 -3.9090 2.00000 108 -3.8573 2.00000 109 -3.7727 2.00000 110 -3.7301 2.00000 111 -3.6864 2.00000 112 -3.6636 2.00000 113 -3.5870 2.00000 114 -3.5661 2.00000 115 -3.5051 2.00000 116 -3.5042 2.00000 117 -3.4846 2.00000 118 -3.4835 2.00000 119 -3.4793 2.00000 120 -3.4614 2.00000 121 -3.3577 2.00000 122 -3.3401 2.00000 123 -3.3193 2.00000 124 -3.3146 2.00000 125 -3.0941 2.00000 126 -3.0902 2.00000 127 -2.7964 2.00000 128 -2.7948 2.00000 129 -2.6543 2.00000 130 -2.6189 2.00000 131 -2.6099 2.00000 132 -2.5460 2.00000 133 -2.5293 2.00000 134 -2.4953 2.00000 135 -2.4513 2.00000 136 -2.3987 2.00000 137 -2.3519 2.00000 138 -2.3404 2.00000 139 -2.3208 2.00000 140 -2.3021 2.00000 141 -2.2735 2.00000 142 -2.2626 2.00000 143 -2.0792 2.00000 144 -2.0354 2.00000 145 -2.0076 2.00000 146 -1.9608 2.00000 147 -1.8519 2.00000 148 -1.8248 2.00000 149 -1.8235 2.00000 150 -1.7594 2.00000 151 -1.7554 2.00000 152 -1.7358 2.00000 153 -1.7248 2.00000 154 -1.7018 2.00000 155 -1.6948 2.00000 156 -1.6892 2.00000 157 -1.6601 2.00000 158 -1.6398 2.00000 159 -1.6316 2.00000 160 -1.6265 2.00000 161 5.8110 0.00000 162 5.8129 0.00000 163 5.9708 0.00000 164 6.0015 0.00000 165 6.1439 0.00000 166 6.2780 0.00000 167 6.3419 0.00000 168 6.5326 0.00000 169 6.6160 0.00000 170 6.7372 0.00000 171 6.8504 0.00000 172 6.8696 0.00000 173 6.9812 0.00000 174 7.0272 0.00000 175 7.1034 0.00000 176 7.1402 0.00000 177 7.2706 0.00000 178 7.3584 0.00000 179 7.3808 0.00000 180 7.4046 0.00000 181 7.4132 0.00000 182 7.5184 0.00000 183 7.5744 0.00000 184 7.6090 0.00000 185 7.6953 0.00000 186 7.7394 0.00000 187 7.7517 0.00000 188 7.7948 0.00000 189 7.8247 0.00000 190 7.9685 0.00000 191 7.9874 0.00000 192 8.1487 0.00000 193 8.1961 0.00000 194 8.3748 0.00000 195 8.4594 0.00000 196 8.4744 0.00000 197 8.5183 0.00000 198 8.6447 0.00000 199 8.7292 0.00000 200 8.7800 0.00000 201 8.9048 0.00000 202 9.1810 0.00000 203 9.2362 0.00000 204 9.5156 0.00000 205 9.5525 0.00000 206 9.5588 0.00000 207 9.8786 0.00000 208 9.8851 0.00000 209 9.9878 0.00000 210 9.9910 0.00000 211 10.0279 0.00000 212 10.1112 0.00000 213 10.2934 0.00000 214 10.3322 0.00000 215 10.4330 0.00000 216 10.4379 0.00000 217 10.5124 0.00000 218 10.6775 0.00000 219 10.6915 0.00000 220 10.7705 0.00000 221 10.7994 0.00000 222 10.9064 0.00000 223 10.9602 0.00000 224 11.1057 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.0929 2.00000 2 -24.0924 2.00000 3 -24.0915 2.00000 4 -24.0904 2.00000 5 -20.5588 2.00000 6 -20.5568 2.00000 7 -20.4653 2.00000 8 -20.4547 2.00000 9 -20.3390 2.00000 10 -20.3257 2.00000 11 -20.3093 2.00000 12 -20.2867 2.00000 13 -20.2601 2.00000 14 -20.2187 2.00000 15 -20.1744 2.00000 16 -20.1562 2.00000 17 -20.1326 2.00000 18 -20.1227 2.00000 19 -20.0947 2.00000 20 -20.0789 2.00000 21 -20.0695 2.00000 22 -20.0469 2.00000 23 -20.0234 2.00000 24 -20.0118 2.00000 25 -19.9592 2.00000 26 -19.9479 2.00000 27 -19.9117 2.00000 28 -19.9038 2.00000 29 -19.7914 2.00000 30 -19.7723 2.00000 31 -19.7609 2.00000 32 -19.7387 2.00000 33 -19.7301 2.00000 34 -19.7091 2.00000 35 -19.6949 2.00000 36 -19.6672 2.00000 37 -19.5516 2.00000 38 -19.5377 2.00000 39 -19.5020 2.00000 40 -19.4840 2.00000 41 -10.2796 2.00000 42 -10.2155 2.00000 43 -10.2016 2.00000 44 -10.1302 2.00000 45 -8.7134 2.00000 46 -8.6630 2.00000 47 -8.6324 2.00000 48 -8.5588 2.00000 49 -8.5274 2.00000 50 -8.5165 2.00000 51 -8.4537 2.00000 52 -8.4486 2.00000 53 -8.4156 2.00000 54 -8.3861 2.00000 55 -8.3575 2.00000 56 -8.2784 2.00000 57 -8.2497 2.00000 58 -8.2448 2.00000 59 -8.1805 2.00000 60 -8.1564 2.00000 61 -8.1400 2.00000 62 -8.1207 2.00000 63 -8.0698 2.00000 64 -8.0379 2.00000 65 -7.8650 2.00000 66 -7.8349 2.00000 67 -7.7215 2.00000 68 -7.6562 2.00000 69 -7.1515 2.00000 70 -7.0863 2.00000 71 -7.0201 2.00000 72 -6.9468 2.00000 73 -6.9281 2.00000 74 -6.8964 2.00000 75 -6.8783 2.00000 76 -6.7911 2.00000 77 -6.6825 2.00000 78 -6.5946 2.00000 79 -6.5598 2.00000 80 -6.4842 2.00000 81 -6.2097 2.00000 82 -6.2058 2.00000 83 -6.0396 2.00000 84 -6.0381 2.00000 85 -5.4103 2.00000 86 -5.3884 2.00000 87 -5.3132 2.00000 88 -5.1823 2.00000 89 -5.1121 2.00000 90 -5.0990 2.00000 91 -5.0018 2.00000 92 -4.9831 2.00000 93 -4.8975 2.00000 94 -4.8624 2.00000 95 -4.8072 2.00000 96 -4.7724 2.00000 97 -4.7187 2.00000 98 -4.6703 2.00000 99 -4.6343 2.00000 100 -4.6005 2.00000 101 -4.4791 2.00000 102 -4.4704 2.00000 103 -4.4372 2.00000 104 -4.3782 2.00000 105 -3.9838 2.00000 106 -3.9771 2.00000 107 -3.9045 2.00000 108 -3.8896 2.00000 109 -3.8304 2.00000 110 -3.7970 2.00000 111 -3.7725 2.00000 112 -3.7498 2.00000 113 -3.6941 2.00000 114 -3.5737 2.00000 115 -3.5699 2.00000 116 -3.5191 2.00000 117 -3.4972 2.00000 118 -3.4896 2.00000 119 -3.4578 2.00000 120 -3.4339 2.00000 121 -3.3917 2.00000 122 -3.3662 2.00000 123 -3.3348 2.00000 124 -3.3282 2.00000 125 -3.1505 2.00000 126 -3.1361 2.00000 127 -2.8346 2.00000 128 -2.8246 2.00000 129 -2.7471 2.00000 130 -2.6661 2.00000 131 -2.6119 2.00000 132 -2.5657 2.00000 133 -2.5447 2.00000 134 -2.3941 2.00000 135 -2.3803 2.00000 136 -2.3627 2.00000 137 -2.3375 2.00000 138 -2.3310 2.00000 139 -2.3049 2.00000 140 -2.2636 2.00000 141 -2.2447 2.00000 142 -2.1765 2.00000 143 -2.0823 2.00000 144 -2.0706 2.00000 145 -2.0113 2.00000 146 -1.9426 2.00000 147 -1.8699 2.00000 148 -1.8437 2.00000 149 -1.8028 2.00000 150 -1.7924 2.00000 151 -1.7600 2.00000 152 -1.7388 2.00000 153 -1.7336 2.00000 154 -1.7208 2.00000 155 -1.7081 2.00000 156 -1.6822 2.00000 157 -1.6533 2.00000 158 -1.6419 2.00000 159 -1.6259 2.00000 160 -1.5391 2.00000 161 5.2698 0.00000 162 5.4050 0.00000 163 5.6237 0.00000 164 5.9167 0.00000 165 6.0142 0.00000 166 6.1300 0.00000 167 6.2501 0.00000 168 6.5069 0.00000 169 6.6613 0.00000 170 6.6853 0.00000 171 6.7935 0.00000 172 7.0294 0.00000 173 7.1090 0.00000 174 7.1488 0.00000 175 7.2679 0.00000 176 7.2765 0.00000 177 7.3150 0.00000 178 7.3780 0.00000 179 7.4336 0.00000 180 7.4662 0.00000 181 7.4901 0.00000 182 7.5860 0.00000 183 7.6220 0.00000 184 7.6958 0.00000 185 7.7701 0.00000 186 7.8413 0.00000 187 7.9139 0.00000 188 7.9277 0.00000 189 8.0498 0.00000 190 8.1291 0.00000 191 8.2104 0.00000 192 8.3044 0.00000 193 8.4318 0.00000 194 8.5147 0.00000 195 8.6374 0.00000 196 8.7204 0.00000 197 8.7770 0.00000 198 8.9030 0.00000 199 8.9749 0.00000 200 9.0648 0.00000 201 9.2171 0.00000 202 9.3062 0.00000 203 9.3710 0.00000 204 9.4232 0.00000 205 9.4749 0.00000 206 9.5772 0.00000 207 9.6779 0.00000 208 9.7705 0.00000 209 9.8317 0.00000 210 9.9416 0.00000 211 9.9615 0.00000 212 9.9742 0.00000 213 10.0624 0.00000 214 10.1902 0.00000 215 10.3578 0.00000 216 10.3831 0.00000 217 10.4433 0.00000 218 10.4994 0.00000 219 10.5248 0.00000 220 10.5593 0.00000 221 10.6540 0.00000 222 10.7478 0.00000 223 10.7882 0.00000 224 10.8325 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.584 -0.000 0.000 0.000 -0.000 0.000 0.000 9.584 30.499 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 7.075 0.001 -0.000 10.443 0.001 -0.001 0.000 0.000 0.001 7.075 0.001 0.001 10.443 0.001 0.000 0.000 -0.000 0.001 7.076 -0.001 0.001 10.444 -0.000 -0.000 10.443 0.001 -0.001 14.555 0.002 -0.001 0.000 0.000 0.001 10.443 0.001 0.002 14.554 0.002 0.000 0.000 -0.001 0.001 10.444 -0.001 0.002 14.557 -0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.001 0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.929 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.002 0.006 -0.003 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.114 -0.001 0.003 -0.013 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.114 0.002 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.110 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.013 0.006 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.016 -0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2835856 Edisp (eV): -5.79605 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 459.54442 459.54442 459.54442 Ewald -3669.93749 -3124.79350 -3759.23966 0.00000 0.00000 1027.94144 Hartree 2571.67564 2816.46294 2585.65082 -0.00001 -0.00001 425.21386 E(xc) -1474.27528 -1471.84459 -1474.90125 0.00026 0.00003 3.56556 Local -3398.13426 -4116.08918 -3356.33577 0.00302 -0.00003 -1295.20003 n-local -850.44396 -852.40358 -852.88129 -0.00021 0.00038 3.52974 augment 214.57083 210.16471 216.57607 -0.00062 -0.00014 -10.11443 Kinetic 6154.21578 6088.24892 6188.21823 -0.00008 0.00016 -154.79002 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.94441 -7.79873 -8.12517 0.00000 0.00000 0.23724 ------------------------------------------------------------------------------------- Total -0.72874 1.49140 -1.49362 0.00000 0.00000 0.38337 in kB -1.35883 2.78092 -2.78505 0.00000 0.00000 0.71484 external pressure = -0.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 859.24 direct lattice vectors reciprocal lattice vectors 10.014021238 0.000000000 -0.039592162 0.099922793 -0.139666812 0.015886250 5.007010619 3.579948538 -0.019796081 0.000000000 0.279333624 0.000000000 -3.812953504 0.000000000 23.983064652 0.000164956 0.000000000 0.041722315 length of vectors 10.014099505 6.155207451 24.284274840 0.172463781 0.279333624 0.041722641 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.138E-12 0.169E-12 0.530E-13 -.269E-16 0.127E-13 -.271E-13 0.444E-26 0.000E+00 0.162E-26 0.598E-14 -.402E-13 -.108E-12 0.422E-13 -.116E-12 0.285E-13 0.129E-13 -.231E-13 0.355E-13 0.364E-26 0.000E+00 0.000E+00 -.701E-13 0.372E-14 -.105E-11 0.155E-05 -.470E+01 0.500E-05 0.359E-11 0.408E+01 0.573E-12 0.974E-17 0.808E+00 0.318E-18 -.231E-08 0.111E-02 0.162E-06 -.155E-05 0.470E+01 -.500E-05 -.359E-11 -.408E+01 -.581E-12 -.535E-17 -.808E+00 -.180E-18 0.231E-08 -.111E-02 -.162E-06 -.135E+02 -.254E+01 -.195E+02 0.139E+02 0.219E+01 0.201E+02 -.372E+00 0.351E+00 -.516E+00 0.712E-04 0.846E-02 -.478E-01 0.135E+02 -.254E+01 0.195E+02 -.139E+02 0.219E+01 -.201E+02 0.372E+00 0.351E+00 0.516E+00 -.708E-04 0.846E-02 0.478E-01 0.135E+02 0.254E+01 0.195E+02 -.139E+02 -.219E+01 -.201E+02 0.372E+00 -.351E+00 0.516E+00 -.712E-04 -.846E-02 0.478E-01 -.135E+02 0.254E+01 -.195E+02 0.139E+02 -.219E+01 0.201E+02 -.372E+00 -.351E+00 -.516E+00 0.708E-04 -.846E-02 -.478E-01 0.140E+03 -.155E+03 -.592E+02 -.168E+03 0.184E+03 0.691E+02 0.281E+02 -.289E+02 -.100E+02 -.842E-02 0.717E-02 -.400E-01 -.140E+03 -.155E+03 0.592E+02 0.168E+03 0.184E+03 -.691E+02 -.281E+02 -.289E+02 0.100E+02 0.842E-02 0.717E-02 0.400E-01 -.140E+03 0.155E+03 0.592E+02 0.168E+03 -.184E+03 -.691E+02 -.281E+02 0.289E+02 0.100E+02 0.842E-02 -.717E-02 0.400E-01 0.140E+03 0.155E+03 -.592E+02 -.168E+03 -.184E+03 0.691E+02 0.281E+02 0.289E+02 -.100E+02 -.842E-02 -.717E-02 -.400E-01 -.158E+03 0.632E+01 -.167E+03 0.188E+03 -.725E+01 0.198E+03 -.296E+02 0.920E+00 -.312E+02 0.117E-02 0.571E-02 -.478E-01 0.158E+03 0.632E+01 0.167E+03 -.188E+03 -.725E+01 -.198E+03 0.296E+02 0.920E+00 0.312E+02 -.117E-02 0.571E-02 0.478E-01 0.158E+03 -.632E+01 0.167E+03 -.188E+03 0.725E+01 -.198E+03 0.296E+02 -.920E+00 0.312E+02 -.117E-02 -.571E-02 0.478E-01 -.158E+03 -.632E+01 -.167E+03 0.188E+03 0.725E+01 0.198E+03 -.296E+02 -.920E+00 -.312E+02 0.117E-02 -.571E-02 -.478E-01 -.109E+03 -.596E+02 0.200E+03 0.125E+03 0.685E+02 -.237E+03 -.165E+02 -.891E+01 0.378E+02 0.147E-01 0.486E-02 -.550E-01 0.109E+03 -.596E+02 -.200E+03 -.125E+03 0.685E+02 0.237E+03 0.165E+02 -.891E+01 -.378E+02 -.147E-01 0.486E-02 0.550E-01 0.109E+03 0.596E+02 -.200E+03 -.125E+03 -.685E+02 0.237E+03 0.165E+02 0.891E+01 -.378E+02 -.147E-01 -.486E-02 0.550E-01 -.109E+03 0.596E+02 0.200E+03 0.125E+03 -.685E+02 -.237E+03 -.165E+02 0.891E+01 0.378E+02 0.147E-01 -.486E-02 -.550E-01 0.100E+03 0.211E+03 -.140E+02 -.121E+03 -.248E+03 0.126E+02 0.202E+02 0.374E+02 0.135E+01 -.450E-02 0.640E-02 -.403E-01 -.100E+03 0.211E+03 0.140E+02 0.121E+03 -.248E+03 -.126E+02 -.202E+02 0.374E+02 -.135E+01 0.450E-02 0.640E-02 0.403E-01 -.100E+03 -.211E+03 0.140E+02 0.121E+03 0.248E+03 -.126E+02 -.202E+02 -.374E+02 -.135E+01 0.450E-02 -.640E-02 0.403E-01 0.100E+03 -.211E+03 -.140E+02 -.121E+03 0.248E+03 0.126E+02 0.202E+02 -.374E+02 0.135E+01 -.450E-02 -.640E-02 -.403E-01 -.324E+02 -.298E+02 0.396E+02 0.388E+02 0.189E+02 -.722E+02 -.635E+01 0.110E+02 0.326E+02 -.118E-01 0.616E-02 -.130E-01 0.324E+02 -.298E+02 -.396E+02 -.388E+02 0.189E+02 0.722E+02 0.635E+01 0.110E+02 -.326E+02 0.118E-01 0.615E-02 0.130E-01 0.324E+02 0.298E+02 -.396E+02 -.388E+02 -.189E+02 0.722E+02 0.635E+01 -.110E+02 -.326E+02 0.118E-01 -.616E-02 0.130E-01 -.324E+02 0.298E+02 0.396E+02 0.388E+02 -.189E+02 -.722E+02 -.635E+01 -.110E+02 0.326E+02 -.118E-01 -.615E-02 -.130E-01 0.410E+02 -.269E+02 -.648E+01 -.540E+02 0.576E+02 -.370E+01 0.130E+02 -.307E+02 0.102E+02 -.737E-02 -.211E-01 -.330E-01 -.410E+02 -.269E+02 0.648E+01 0.540E+02 0.576E+02 0.370E+01 -.130E+02 -.307E+02 -.102E+02 0.737E-02 -.211E-01 0.330E-01 -.410E+02 0.269E+02 0.648E+01 0.540E+02 -.576E+02 0.370E+01 -.130E+02 0.307E+02 -.102E+02 0.737E-02 0.211E-01 0.330E-01 0.410E+02 0.269E+02 -.648E+01 -.540E+02 -.576E+02 -.370E+01 0.130E+02 0.307E+02 0.102E+02 -.737E-02 0.211E-01 -.330E-01 -.218E+01 0.481E+02 -.284E+02 0.324E+02 -.654E+02 0.274E+02 -.303E+02 0.173E+02 0.106E+01 -.430E-02 -.242E-01 -.337E-01 0.218E+01 0.481E+02 0.284E+02 -.324E+02 -.654E+02 -.274E+02 0.303E+02 0.173E+02 -.106E+01 0.430E-02 -.242E-01 0.337E-01 0.218E+01 -.481E+02 0.284E+02 -.324E+02 0.654E+02 -.274E+02 0.303E+02 -.173E+02 -.106E+01 0.430E-02 0.242E-01 0.337E-01 -.218E+01 -.481E+02 -.284E+02 0.324E+02 0.654E+02 0.274E+02 -.303E+02 -.173E+02 0.106E+01 -.430E-02 0.242E-01 -.337E-01 0.212E+01 0.820E+00 0.524E+02 0.140E+00 -.831E+01 -.881E+02 -.215E+01 0.737E+01 0.357E+02 0.104E-01 -.713E-02 0.127E-01 -.212E+01 0.820E+00 -.524E+02 -.140E+00 -.831E+01 0.881E+02 0.215E+01 0.737E+01 -.357E+02 -.104E-01 -.713E-02 -.127E-01 -.212E+01 -.820E+00 -.524E+02 -.140E+00 0.831E+01 0.881E+02 0.215E+01 -.737E+01 -.357E+02 -.104E-01 0.713E-02 -.127E-01 0.212E+01 -.820E+00 0.524E+02 0.140E+00 0.831E+01 -.881E+02 -.215E+01 -.737E+01 0.357E+02 0.104E-01 0.713E-02 0.127E-01 0.497E+01 -.238E+02 -.600E+01 0.102E+02 0.531E+02 0.650E+01 -.152E+02 -.293E+02 -.478E+00 0.211E-01 -.209E-01 0.274E-01 -.497E+01 -.238E+02 0.600E+01 -.102E+02 0.531E+02 -.650E+01 0.152E+02 -.293E+02 0.478E+00 -.211E-01 -.209E-01 -.274E-01 -.497E+01 0.238E+02 0.600E+01 -.102E+02 -.531E+02 -.650E+01 0.152E+02 0.293E+02 0.478E+00 -.211E-01 0.209E-01 -.274E-01 0.497E+01 0.238E+02 -.600E+01 0.102E+02 -.531E+02 0.650E+01 -.152E+02 0.293E+02 -.478E+00 0.211E-01 0.209E-01 0.274E-01 0.116E+02 -.106E+02 -.143E+02 -.969E+01 0.121E+02 0.479E+02 -.190E+01 -.147E+01 -.337E+02 0.101E-01 -.799E-02 -.325E-01 -.116E+02 -.106E+02 0.143E+02 0.969E+01 0.121E+02 -.479E+02 0.190E+01 -.147E+01 0.337E+02 -.101E-01 -.799E-02 0.325E-01 -.116E+02 0.106E+02 0.143E+02 0.969E+01 -.121E+02 -.479E+02 0.190E+01 0.147E+01 0.337E+02 -.101E-01 0.799E-02 0.325E-01 0.116E+02 0.106E+02 -.143E+02 -.969E+01 -.121E+02 0.479E+02 -.190E+01 0.147E+01 -.337E+02 0.101E-01 0.799E-02 -.325E-01 -.301E+02 0.278E+01 -.463E+02 0.344E+02 -.470E+01 0.525E+02 -.433E+01 0.208E+01 -.619E+01 -.124E-03 0.287E-04 -.563E-02 0.301E+02 0.278E+01 0.463E+02 -.344E+02 -.470E+01 -.525E+02 0.433E+01 0.208E+01 0.619E+01 0.124E-03 0.286E-04 0.563E-02 0.301E+02 -.278E+01 0.463E+02 -.344E+02 0.470E+01 -.525E+02 0.433E+01 -.208E+01 0.619E+01 0.124E-03 -.287E-04 0.563E-02 -.301E+02 -.278E+01 -.463E+02 0.344E+02 0.470E+01 0.525E+02 -.433E+01 -.208E+01 -.619E+01 -.124E-03 -.286E-04 -.563E-02 0.236E+02 -.480E+02 -.804E+01 -.284E+02 0.540E+02 0.971E+01 0.484E+01 -.592E+01 -.155E+01 -.403E-03 0.762E-03 -.424E-02 -.236E+02 -.480E+02 0.804E+01 0.284E+02 0.540E+02 -.971E+01 -.484E+01 -.592E+01 0.155E+01 0.403E-03 0.762E-03 0.424E-02 -.236E+02 0.480E+02 0.804E+01 0.284E+02 -.540E+02 -.971E+01 -.484E+01 0.592E+01 0.155E+01 0.403E-03 -.762E-03 0.424E-02 0.236E+02 0.480E+02 -.804E+01 -.284E+02 -.540E+02 0.971E+01 0.484E+01 0.592E+01 -.155E+01 -.403E-03 -.762E-03 -.424E-02 0.269E+02 0.451E+02 0.660E+01 -.308E+02 -.517E+02 -.697E+01 0.395E+01 0.663E+01 0.424E+00 -.373E-03 -.191E-02 -.495E-02 -.269E+02 0.451E+02 -.660E+01 0.308E+02 -.517E+02 0.697E+01 -.395E+01 0.663E+01 -.424E+00 0.373E-03 -.191E-02 0.495E-02 -.269E+02 -.451E+02 -.660E+01 0.308E+02 0.517E+02 0.697E+01 -.395E+01 -.663E+01 -.424E+00 0.373E-03 0.191E-02 0.495E-02 0.269E+02 -.451E+02 0.660E+01 -.308E+02 0.517E+02 -.697E+01 0.395E+01 -.663E+01 0.424E+00 -.373E-03 0.191E-02 -.495E-02 -.379E+02 0.146E+02 -.347E+02 0.445E+02 -.158E+02 0.390E+02 -.661E+01 0.104E+01 -.425E+01 -.622E-03 -.471E-03 -.693E-02 0.379E+02 0.146E+02 0.347E+02 -.445E+02 -.158E+02 -.390E+02 0.661E+01 0.104E+01 0.425E+01 0.622E-03 -.471E-03 0.693E-02 0.379E+02 -.146E+02 0.347E+02 -.445E+02 0.158E+02 -.390E+02 0.661E+01 -.104E+01 0.425E+01 0.622E-03 0.471E-03 0.693E-02 -.379E+02 -.146E+02 -.347E+02 0.445E+02 0.158E+02 0.390E+02 -.661E+01 -.104E+01 -.425E+01 -.622E-03 0.471E-03 -.693E-02 0.214E+02 -.282E+02 -.433E+02 -.234E+02 0.332E+02 0.493E+02 0.199E+01 -.505E+01 -.596E+01 -.213E-04 0.321E-03 -.354E-02 -.214E+02 -.282E+02 0.433E+02 0.234E+02 0.332E+02 -.493E+02 -.199E+01 -.505E+01 0.596E+01 0.213E-04 0.321E-03 0.354E-02 -.214E+02 0.282E+02 0.433E+02 0.234E+02 -.332E+02 -.493E+02 -.199E+01 0.505E+01 0.596E+01 0.213E-04 -.321E-03 0.354E-02 0.214E+02 0.282E+02 -.433E+02 -.234E+02 -.332E+02 0.493E+02 0.199E+01 0.505E+01 -.596E+01 -.213E-04 -.321E-03 -.354E-02 0.546E+02 0.163E+02 0.273E+02 -.609E+02 -.177E+02 -.324E+02 0.622E+01 0.140E+01 0.510E+01 -.575E-03 -.160E-02 -.768E-03 -.546E+02 0.163E+02 -.273E+02 0.609E+02 -.177E+02 0.324E+02 -.622E+01 0.140E+01 -.510E+01 0.575E-03 -.160E-02 0.768E-03 -.546E+02 -.163E+02 -.273E+02 0.609E+02 0.177E+02 0.324E+02 -.622E+01 -.140E+01 -.510E+01 0.575E-03 0.160E-02 0.768E-03 0.546E+02 -.163E+02 0.273E+02 -.609E+02 0.177E+02 -.324E+02 0.622E+01 -.140E+01 0.510E+01 -.575E-03 0.160E-02 -.768E-03 0.333E+02 0.278E+02 -.386E+02 -.381E+02 -.308E+02 0.440E+02 0.483E+01 0.306E+01 -.539E+01 -.105E-02 0.317E-03 0.611E-02 -.333E+02 0.278E+02 0.386E+02 0.381E+02 -.308E+02 -.440E+02 -.483E+01 0.306E+01 0.539E+01 0.105E-02 0.317E-03 -.611E-02 -.333E+02 -.278E+02 0.386E+02 0.381E+02 0.308E+02 -.440E+02 -.483E+01 -.306E+01 0.539E+01 0.105E-02 -.317E-03 -.611E-02 0.333E+02 -.278E+02 -.386E+02 -.381E+02 0.308E+02 0.440E+02 0.483E+01 -.306E+01 -.539E+01 -.105E-02 -.317E-03 0.611E-02 -.228E+02 -.411E+02 -.180E+02 0.262E+02 0.468E+02 0.213E+02 -.351E+01 -.566E+01 -.331E+01 0.986E-04 0.370E-04 0.405E-02 0.228E+02 -.411E+02 0.180E+02 -.262E+02 0.468E+02 -.213E+02 0.351E+01 -.566E+01 0.331E+01 -.986E-04 0.371E-04 -.405E-02 0.228E+02 0.411E+02 0.180E+02 -.262E+02 -.468E+02 -.213E+02 0.351E+01 0.566E+01 0.331E+01 -.986E-04 -.370E-04 -.405E-02 -.228E+02 0.411E+02 -.180E+02 0.262E+02 -.468E+02 0.213E+02 -.351E+01 0.566E+01 -.331E+01 0.986E-04 -.371E-04 0.405E-02 -.135E+02 0.462E+02 -.231E+02 0.163E+02 -.524E+02 0.268E+02 -.285E+01 0.623E+01 -.363E+01 0.943E-03 -.950E-03 0.484E-02 0.135E+02 0.462E+02 0.231E+02 -.163E+02 -.524E+02 -.268E+02 0.285E+01 0.623E+01 0.363E+01 -.943E-03 -.950E-03 -.484E-02 0.135E+02 -.462E+02 0.231E+02 -.163E+02 0.524E+02 -.268E+02 0.285E+01 -.623E+01 0.363E+01 -.943E-03 0.950E-03 -.484E-02 -.135E+02 -.462E+02 -.231E+02 0.163E+02 0.524E+02 0.268E+02 -.285E+01 -.623E+01 -.363E+01 0.943E-03 0.950E-03 0.484E-02 0.604E+02 0.113E+02 0.200E+02 -.678E+02 -.129E+02 -.230E+02 0.738E+01 0.142E+01 0.295E+01 -.940E-03 -.827E-03 0.116E-02 -.604E+02 0.113E+02 -.200E+02 0.678E+02 -.129E+02 0.230E+02 -.738E+01 0.142E+01 -.295E+01 0.940E-03 -.827E-03 -.116E-02 -.604E+02 -.113E+02 -.200E+02 0.678E+02 0.129E+02 0.230E+02 -.738E+01 -.142E+01 -.295E+01 0.940E-03 0.827E-03 -.116E-02 0.604E+02 -.113E+02 0.200E+02 -.678E+02 0.129E+02 -.230E+02 0.738E+01 -.142E+01 0.295E+01 -.940E-03 0.827E-03 0.116E-02 0.851E+01 0.406E+02 0.367E+02 -.964E+01 -.474E+02 -.409E+02 0.110E+01 0.676E+01 0.408E+01 -.349E-03 -.249E-02 -.718E-02 -.851E+01 0.406E+02 -.367E+02 0.964E+01 -.474E+02 0.409E+02 -.110E+01 0.676E+01 -.408E+01 0.349E-03 -.249E-02 0.718E-02 -.851E+01 -.406E+02 -.367E+02 0.964E+01 0.474E+02 0.409E+02 -.110E+01 -.676E+01 -.408E+01 0.349E-03 0.249E-02 0.718E-02 0.851E+01 -.406E+02 0.367E+02 -.964E+01 0.474E+02 -.409E+02 0.110E+01 -.676E+01 0.408E+01 -.349E-03 0.249E-02 -.718E-02 0.643E+01 -.405E+02 0.381E+02 -.708E+01 0.470E+02 -.428E+02 0.624E+00 -.644E+01 0.466E+01 0.104E-03 0.630E-03 -.697E-02 -.643E+01 -.405E+02 -.381E+02 0.708E+01 0.470E+02 0.428E+02 -.624E+00 -.644E+01 -.466E+01 -.104E-03 0.630E-03 0.697E-02 -.643E+01 0.405E+02 -.381E+02 0.708E+01 -.470E+02 0.428E+02 -.624E+00 0.644E+01 -.466E+01 -.104E-03 -.630E-03 0.697E-02 0.643E+01 0.405E+02 0.381E+02 -.708E+01 -.470E+02 -.428E+02 0.624E+00 0.644E+01 0.466E+01 0.104E-03 -.630E-03 -.697E-02 ----------------------------------------------------------------------------------------------- 0.459E-10 0.275E-10 0.637E-11 0.506E-13 -.306E-12 -.497E-12 -.477E-14 0.711E-14 0.115E-13 -.903E-12 -.211E-11 0.600E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -1.90648 0.00000 11.99153 0.000000 0.000000 -0.000000 4.05377 3.14409 5.97597 -0.000000 0.176999 -0.000000 7.15431 0.43586 17.94771 0.000000 -0.176999 -0.000000 8.24362 3.20133 2.91968 -0.061139 0.011458 -0.001382 9.87795 3.20133 8.99267 0.061139 0.011458 0.001382 2.96446 0.37862 21.00400 0.061139 -0.011458 0.001382 1.33013 0.37862 14.93101 -0.061139 -0.011458 -0.001382 2.23534 0.68549 3.26563 -0.017510 0.045624 -0.129193 5.87221 0.68549 8.68631 0.017510 0.045624 0.129193 8.97274 2.89446 20.65805 0.017510 -0.045624 0.129193 5.33587 2.89446 15.23736 -0.017510 -0.045624 -0.129193 9.26762 3.14797 3.99132 0.038944 -0.005408 -0.116360 8.85394 3.14797 7.92103 -0.038944 -0.005408 0.116360 1.94045 0.43198 19.93236 -0.038944 0.005408 0.116360 2.35414 0.43198 16.00264 0.038944 0.005408 -0.116360 8.87657 3.51695 1.59072 -0.056595 -0.034867 0.206216 9.24500 3.51695 10.32163 0.056595 -0.034867 -0.206216 2.33151 0.06299 22.33296 0.056595 0.034867 -0.206216 1.96308 0.06299 13.60205 -0.056595 0.034867 0.206216 7.54644 1.88504 2.80489 0.043694 -0.047939 -0.040747 10.57512 1.88504 9.10746 -0.043694 -0.047939 0.040747 3.66163 1.69491 21.11879 -0.043694 0.047939 0.040747 0.63296 1.69491 14.81622 0.043694 0.047939 -0.040747 10.74653 1.56737 1.06818 0.032239 -0.030354 -0.031217 7.37503 1.56737 10.84416 -0.032239 -0.030354 0.031217 0.46155 2.01258 22.85549 -0.032239 0.030354 0.031217 3.83304 2.01258 13.07951 0.032239 0.030354 -0.031217 5.11052 2.35095 1.62295 -0.018078 0.036629 0.022587 2.99702 2.35095 10.32899 0.018078 0.036629 -0.022587 6.09756 1.22900 22.30073 0.018078 -0.036629 -0.022587 8.21106 1.22900 13.59468 -0.018078 -0.036629 0.022587 8.05726 0.36478 0.48915 -0.072853 0.073959 -0.002785 0.05028 0.36478 11.46279 0.072853 0.073959 0.002785 -1.85620 -0.36478 23.45432 0.072853 -0.073959 0.002785 6.15079 -0.36478 12.48068 -0.072853 -0.073959 -0.002785 7.74211 1.08600 6.66856 0.127665 -0.129840 0.057655 10.37946 1.08600 5.24379 -0.127665 -0.129840 -0.057655 3.46597 2.49395 17.25512 -0.127665 0.129840 -0.057655 0.82862 2.49395 18.67989 0.127665 0.129840 0.057655 2.77676 1.75473 6.74861 -0.066321 0.005065 0.055268 5.33078 1.75473 5.20333 0.066321 0.005065 -0.055268 8.43132 1.82522 17.17506 0.066321 -0.005065 -0.055268 5.87729 1.82522 18.72035 -0.066321 -0.005065 0.055268 12.88853 3.15649 4.27294 -0.017284 0.048194 -0.079268 5.23304 3.15649 7.63941 0.017284 0.048194 0.079268 -1.68045 0.42346 19.65073 0.017284 -0.048194 0.079268 5.97504 0.42346 16.28427 -0.017284 -0.048194 -0.079268 1.26388 1.31791 1.90247 -0.072183 0.134288 0.019022 6.84366 1.31791 10.04947 0.072183 0.134288 -0.019022 -0.06982 2.26204 22.06080 0.072183 -0.134288 -0.019022 4.36441 2.26204 13.87421 -0.072183 -0.134288 0.019022 10.13692 2.31160 1.29244 0.034954 0.004322 0.078231 7.98465 2.31160 10.61991 -0.034954 0.004322 -0.078231 1.07116 1.26835 22.63124 -0.034954 -0.004322 -0.078231 3.22343 1.26835 13.30377 0.034954 -0.004322 0.078231 4.62293 1.49043 1.58085 0.034200 0.005899 0.019852 3.48461 1.49043 10.37109 -0.034200 0.005899 -0.019852 6.58515 2.08952 22.34283 -0.034200 -0.005899 -0.019852 7.72346 2.08952 13.55259 0.034200 -0.005899 0.019852 5.93167 2.20231 2.14534 -0.027330 -0.128294 0.016066 2.17587 2.20231 9.80660 0.027330 -0.128294 -0.016066 5.27640 1.37764 21.77834 0.027330 0.128294 -0.016066 9.03221 1.37764 14.11708 -0.027330 0.128294 0.016066 7.79434 0.98553 1.20310 -0.034416 -0.023334 0.036477 0.31320 0.98553 10.74884 0.034416 -0.023334 -0.036477 3.41374 2.59442 22.72057 0.034416 0.023334 -0.036477 10.89487 2.59442 13.17484 -0.034416 0.023334 0.036477 7.29954 0.21697 -0.11492 -0.071968 0.012332 -0.023298 0.80801 0.21697 12.06686 0.071968 0.012332 0.023298 7.72150 3.36298 0.05553 0.071968 -0.012332 0.023298 10.40007 3.36298 11.85682 -0.071968 -0.012332 -0.023298 7.14139 0.71091 7.36058 -0.036957 0.049441 -0.007690 0.96615 0.71091 4.59136 0.036957 0.049441 0.007690 4.06669 2.86904 16.56310 0.036957 -0.049441 0.007690 10.24193 2.86904 19.33232 -0.036957 -0.049441 -0.007690 8.20711 1.83992 7.13148 -0.101057 0.049884 -0.044550 9.91446 1.83992 4.78087 0.101057 0.049884 0.044550 3.00097 1.74003 16.79219 0.101057 -0.049884 0.044550 1.29362 1.74003 19.14281 -0.101057 -0.049884 -0.044550 3.12483 0.94888 7.20679 -0.096730 -0.017959 -0.004350 4.98271 0.94888 4.74515 0.096730 -0.017959 0.004350 8.08325 2.63107 16.71688 0.096730 0.017959 0.004350 6.22536 2.63107 19.17853 -0.096730 0.017959 -0.004350 1.88108 1.56195 6.39260 -0.001976 -0.080791 -0.062231 6.22647 1.56195 5.55934 0.001976 -0.080791 0.062231 -0.68702 2.01800 17.57066 0.001976 0.080791 0.062231 4.98161 2.01800 18.36434 -0.001976 0.080791 -0.062231 2.73990 2.33331 3.78992 -0.011569 -0.042383 -0.047795 5.36765 2.33331 8.16202 0.011569 -0.042383 0.047795 -1.54584 1.24664 20.17335 0.011569 0.042383 0.047795 5.84043 1.24664 15.76166 -0.011569 0.042383 -0.047795 7.80594 0.35877 3.69944 -0.001612 0.044929 -0.050589 0.30160 0.35877 8.25250 0.001612 0.044929 0.050589 3.40214 3.22118 20.22423 0.001612 -0.044929 0.050589 10.90647 3.22118 15.67118 -0.001612 -0.044929 -0.050589 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4584113261 eV energy without entropy= -511.4584113261 energy(sigma->0) = -511.45841133 d Force = 0.3235538E-01[ 0.144E-01, 0.503E-01] d Energy = 0.3105382E-01 0.130E-02 d Force = 0.1725628E+02[ 0.171E+02, 0.174E+02] d Ewald = 0.2447179E+02-0.722E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031054 1 .order -0.031865 -0.048818 -0.014912 (g-gl).g = 0.205E+00 g.g = 0.226E+00 gl.gl = 0.510E+00 g(Force) = 0.215E+00 g(Stress)= 0.107E-01 ortho = 0.119E-01 gamma = 0.40149 trial = 0.21179 opt step = 0.30493 (harmonic = 0.30493) maximal distance =0.00754971 next E = -511.462502 (d E = -0.03514) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1203103E-02 (-0.6199446E-01) number of electron 319.9999958 magnetization augmentation part 24.4812574 magnetization free energy = -0.505661325150E+03 energy without entropy= -0.505661325150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1578992E-02 (-0.1909435E-02) number of electron 319.9999958 magnetization augmentation part 24.5041934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 1.2467 free energy = -0.505659746157E+03 energy without entropy= -0.505659746157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.3922109E-03 (-0.1346981E-03) number of electron 319.9999958 magnetization augmentation part 24.5041934 magnetization free energy = -0.505659353946E+03 energy without entropy= -0.505659353946E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9014 2 -38.9014 3 -39.2162 4 -39.2162 5 -95.7400 6 -95.7401 7 -95.7400 8 -95.7401 9 -75.4028 10 -75.4028 11 -75.4028 12 -75.4028 13 -75.3501 14 -75.3501 15 -75.3501 16 -75.3501 17 -75.3683 18 -75.3684 19 -75.3683 20 -75.3684 21 -75.3711 22 -75.3711 23 -75.3711 24 -75.3711 25 -75.3083 26 -75.3083 27 -75.3083 28 -75.3083 29 -75.1275 30 -75.1275 31 -75.1275 32 -75.1275 33 -75.4098 34 -75.4098 35 -75.4098 36 -75.4098 37 -75.6786 38 -75.6786 39 -75.6786 40 -75.6786 41 -75.3855 42 -75.3856 43 -75.3855 44 -75.3856 45 -75.4688 46 -75.4688 47 -75.4688 48 -75.4688 49 -38.8767 50 -38.8768 51 -38.8767 52 -38.8768 53 -38.8420 54 -38.8419 55 -38.8420 56 -38.8419 57 -38.5892 58 -38.5892 59 -38.5892 60 -38.5892 61 -38.7716 62 -38.7716 63 -38.7716 64 -38.7716 65 -39.0653 66 -39.0653 67 -39.0653 68 -39.0653 69 -39.0122 70 -39.0122 71 -39.0122 72 -39.0122 73 -39.1494 74 -39.1494 75 -39.1494 76 -39.1494 77 -38.8800 78 -38.8800 79 -38.8800 80 -38.8800 81 -38.7419 82 -38.7418 83 -38.7419 84 -38.7418 85 -39.0020 86 -39.0019 87 -39.0020 88 -39.0019 89 -39.0075 90 -39.0075 91 -39.0075 92 -39.0075 93 -38.9877 94 -38.9877 95 -38.9877 96 -38.9877 E-fermi : -1.2937 XC(G=0): -8.3313 alpha+bet : -6.7839 Fermi energy: -1.2936542752 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0948 2.00000 2 -24.0936 2.00000 3 -24.0925 2.00000 4 -24.0913 2.00000 5 -20.5991 2.00000 6 -20.5889 2.00000 7 -20.4258 2.00000 8 -20.3634 2.00000 9 -20.3418 2.00000 10 -20.2844 2.00000 11 -20.1990 2.00000 12 -20.1922 2.00000 13 -20.1735 2.00000 14 -20.1563 2.00000 15 -20.1477 2.00000 16 -20.1334 2.00000 17 -20.0775 2.00000 18 -20.0716 2.00000 19 -20.0676 2.00000 20 -20.0364 2.00000 21 -20.0212 2.00000 22 -19.9929 2.00000 23 -19.9878 2.00000 24 -19.9753 2.00000 25 -19.9559 2.00000 26 -19.9273 2.00000 27 -19.8685 2.00000 28 -19.8508 2.00000 29 -19.7966 2.00000 30 -19.7950 2.00000 31 -19.7847 2.00000 32 -19.7766 2.00000 33 -19.7335 2.00000 34 -19.7246 2.00000 35 -19.7202 2.00000 36 -19.7171 2.00000 37 -19.6632 2.00000 38 -19.6488 2.00000 39 -19.6473 2.00000 40 -19.6269 2.00000 41 -10.0230 2.00000 42 -9.9849 2.00000 43 -9.9715 2.00000 44 -9.9315 2.00000 45 -8.7737 2.00000 46 -8.7489 2.00000 47 -8.6727 2.00000 48 -8.6159 2.00000 49 -8.6126 2.00000 50 -8.5938 2.00000 51 -8.5615 2.00000 52 -8.5346 2.00000 53 -8.4299 2.00000 54 -8.4239 2.00000 55 -8.4115 2.00000 56 -8.3674 2.00000 57 -8.3422 2.00000 58 -8.3380 2.00000 59 -8.2552 2.00000 60 -8.2074 2.00000 61 -8.0427 2.00000 62 -8.0374 2.00000 63 -8.0287 2.00000 64 -7.9891 2.00000 65 -7.9306 2.00000 66 -7.9169 2.00000 67 -7.8902 2.00000 68 -7.8761 2.00000 69 -7.2317 2.00000 70 -7.2173 2.00000 71 -7.1844 2.00000 72 -7.1817 2.00000 73 -7.0419 2.00000 74 -6.9754 2.00000 75 -6.8365 2.00000 76 -6.7460 2.00000 77 -6.6267 2.00000 78 -6.6122 2.00000 79 -6.4857 2.00000 80 -6.4723 2.00000 81 -5.9940 2.00000 82 -5.9723 2.00000 83 -5.9696 2.00000 84 -5.9264 2.00000 85 -5.4564 2.00000 86 -5.4331 2.00000 87 -5.2946 2.00000 88 -5.2683 2.00000 89 -5.1200 2.00000 90 -5.1075 2.00000 91 -4.9079 2.00000 92 -4.8285 2.00000 93 -4.8240 2.00000 94 -4.8146 2.00000 95 -4.7708 2.00000 96 -4.7448 2.00000 97 -4.6503 2.00000 98 -4.6465 2.00000 99 -4.5853 2.00000 100 -4.4544 2.00000 101 -4.4490 2.00000 102 -4.4125 2.00000 103 -4.3283 2.00000 104 -4.2950 2.00000 105 -3.8817 2.00000 106 -3.8211 2.00000 107 -3.7963 2.00000 108 -3.7770 2.00000 109 -3.7694 2.00000 110 -3.7404 2.00000 111 -3.7241 2.00000 112 -3.7231 2.00000 113 -3.6157 2.00000 114 -3.6016 2.00000 115 -3.5677 2.00000 116 -3.4981 2.00000 117 -3.4513 2.00000 118 -3.4309 2.00000 119 -3.4278 2.00000 120 -3.4176 2.00000 121 -3.3899 2.00000 122 -3.3791 2.00000 123 -3.3672 2.00000 124 -3.3567 2.00000 125 -3.1555 2.00000 126 -3.1445 2.00000 127 -3.0812 2.00000 128 -3.0804 2.00000 129 -2.8709 2.00000 130 -2.8683 2.00000 131 -2.4368 2.00000 132 -2.4358 2.00000 133 -2.4109 2.00000 134 -2.4060 2.00000 135 -2.4025 2.00000 136 -2.4025 2.00000 137 -2.2889 2.00000 138 -2.2391 2.00000 139 -2.2035 2.00000 140 -2.1931 2.00000 141 -2.1868 2.00000 142 -2.1125 2.00000 143 -2.1002 2.00000 144 -2.0456 2.00000 145 -1.8889 2.00000 146 -1.8747 2.00000 147 -1.8537 2.00000 148 -1.8113 2.00000 149 -1.7700 2.00000 150 -1.7657 2.00000 151 -1.7596 2.00000 152 -1.7463 2.00000 153 -1.7408 2.00000 154 -1.7377 2.00000 155 -1.7349 2.00000 156 -1.7159 2.00000 157 -1.7009 2.00000 158 -1.6459 2.00000 159 -1.5736 2.00000 160 -1.5530 2.00000 161 3.8449 0.00000 162 4.2898 0.00000 163 4.3137 0.00000 164 5.1692 0.00000 165 5.7089 0.00000 166 6.3664 0.00000 167 6.8001 0.00000 168 6.8127 0.00000 169 6.8712 0.00000 170 7.0129 0.00000 171 7.0603 0.00000 172 7.1560 0.00000 173 7.1723 0.00000 174 7.1726 0.00000 175 7.2662 0.00000 176 7.2685 0.00000 177 7.3670 0.00000 178 7.4423 0.00000 179 7.5529 0.00000 180 7.7351 0.00000 181 7.7588 0.00000 182 7.8683 0.00000 183 7.9136 0.00000 184 7.9796 0.00000 185 8.1155 0.00000 186 8.1155 0.00000 187 8.1981 0.00000 188 8.3099 0.00000 189 8.4334 0.00000 190 8.4869 0.00000 191 8.5517 0.00000 192 8.6105 0.00000 193 8.6354 0.00000 194 8.6931 0.00000 195 8.9535 0.00000 196 8.9575 0.00000 197 8.9875 0.00000 198 9.1226 0.00000 199 9.1396 0.00000 200 9.1445 0.00000 201 9.1673 0.00000 202 9.3005 0.00000 203 9.3404 0.00000 204 9.4873 0.00000 205 9.5186 0.00000 206 9.5608 0.00000 207 9.5990 0.00000 208 9.6429 0.00000 209 9.7376 0.00000 210 9.7465 0.00000 211 9.7544 0.00000 212 9.7830 0.00000 213 10.1518 0.00000 214 10.1764 0.00000 215 10.2648 0.00000 216 10.2918 0.00000 217 10.3123 0.00000 218 10.4174 0.00000 219 10.4277 0.00000 220 10.5470 0.00000 221 10.5787 0.00000 222 10.6070 0.00000 223 10.6615 0.00000 224 10.7574 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0892 2.00000 2 -24.0884 2.00000 3 -24.0875 2.00000 4 -24.0863 2.00000 5 -20.5672 2.00000 6 -20.5648 2.00000 7 -20.4375 2.00000 8 -20.4142 2.00000 9 -20.3501 2.00000 10 -20.3264 2.00000 11 -20.2813 2.00000 12 -20.2583 2.00000 13 -20.2337 2.00000 14 -20.1825 2.00000 15 -20.1566 2.00000 16 -20.1333 2.00000 17 -20.1211 2.00000 18 -20.0934 2.00000 19 -20.0808 2.00000 20 -20.0580 2.00000 21 -20.0529 2.00000 22 -20.0502 2.00000 23 -20.0206 2.00000 24 -19.9593 2.00000 25 -19.9395 2.00000 26 -19.9228 2.00000 27 -19.9095 2.00000 28 -19.8760 2.00000 29 -19.7829 2.00000 30 -19.7730 2.00000 31 -19.7528 2.00000 32 -19.7430 2.00000 33 -19.7258 2.00000 34 -19.7068 2.00000 35 -19.6813 2.00000 36 -19.6751 2.00000 37 -19.6099 2.00000 38 -19.5717 2.00000 39 -19.5336 2.00000 40 -19.5093 2.00000 41 -10.2271 2.00000 42 -10.1799 2.00000 43 -10.1469 2.00000 44 -10.0893 2.00000 45 -8.7438 2.00000 46 -8.7177 2.00000 47 -8.6084 2.00000 48 -8.5914 2.00000 49 -8.5574 2.00000 50 -8.4933 2.00000 51 -8.4510 2.00000 52 -8.4164 2.00000 53 -8.3878 2.00000 54 -8.3658 2.00000 55 -8.3323 2.00000 56 -8.3067 2.00000 57 -8.2531 2.00000 58 -8.2335 2.00000 59 -8.2150 2.00000 60 -8.1534 2.00000 61 -8.1390 2.00000 62 -8.1181 2.00000 63 -8.0749 2.00000 64 -7.9981 2.00000 65 -7.9746 2.00000 66 -7.9118 2.00000 67 -7.8462 2.00000 68 -7.7651 2.00000 69 -7.1217 2.00000 70 -7.1095 2.00000 71 -6.9835 2.00000 72 -6.9756 2.00000 73 -6.9013 2.00000 74 -6.8959 2.00000 75 -6.8025 2.00000 76 -6.7832 2.00000 77 -6.6655 2.00000 78 -6.6304 2.00000 79 -6.5269 2.00000 80 -6.5216 2.00000 81 -6.1683 2.00000 82 -6.1663 2.00000 83 -6.0198 2.00000 84 -6.0169 2.00000 85 -5.4175 2.00000 86 -5.4044 2.00000 87 -5.2815 2.00000 88 -5.1530 2.00000 89 -5.0764 2.00000 90 -5.0592 2.00000 91 -4.9700 2.00000 92 -4.9339 2.00000 93 -4.8846 2.00000 94 -4.8287 2.00000 95 -4.7002 2.00000 96 -4.6872 2.00000 97 -4.6734 2.00000 98 -4.6102 2.00000 99 -4.5996 2.00000 100 -4.5669 2.00000 101 -4.5143 2.00000 102 -4.4671 2.00000 103 -4.4345 2.00000 104 -4.3975 2.00000 105 -3.9987 2.00000 106 -3.9718 2.00000 107 -3.8771 2.00000 108 -3.8446 2.00000 109 -3.8211 2.00000 110 -3.7863 2.00000 111 -3.7332 2.00000 112 -3.7131 2.00000 113 -3.6763 2.00000 114 -3.5786 2.00000 115 -3.5650 2.00000 116 -3.5457 2.00000 117 -3.5040 2.00000 118 -3.4721 2.00000 119 -3.4607 2.00000 120 -3.4421 2.00000 121 -3.4089 2.00000 122 -3.3836 2.00000 123 -3.3482 2.00000 124 -3.3219 2.00000 125 -3.1686 2.00000 126 -3.1640 2.00000 127 -2.9024 2.00000 128 -2.8868 2.00000 129 -2.7713 2.00000 130 -2.7682 2.00000 131 -2.5234 2.00000 132 -2.4893 2.00000 133 -2.4760 2.00000 134 -2.4285 2.00000 135 -2.3804 2.00000 136 -2.3466 2.00000 137 -2.3300 2.00000 138 -2.3035 2.00000 139 -2.2821 2.00000 140 -2.2184 2.00000 141 -2.1621 2.00000 142 -2.1602 2.00000 143 -2.0908 2.00000 144 -2.0584 2.00000 145 -1.9663 2.00000 146 -1.9225 2.00000 147 -1.8626 2.00000 148 -1.8402 2.00000 149 -1.7972 2.00000 150 -1.7836 2.00000 151 -1.7672 2.00000 152 -1.7569 2.00000 153 -1.7508 2.00000 154 -1.7290 2.00000 155 -1.7235 2.00000 156 -1.6984 2.00000 157 -1.6571 2.00000 158 -1.6420 2.00000 159 -1.6063 2.00000 160 -1.5234 2.00000 161 4.6491 0.00000 162 4.9156 0.00000 163 5.0929 0.00000 164 5.6779 0.00000 165 6.1173 0.00000 166 6.2851 0.00000 167 6.4340 0.00000 168 6.4668 0.00000 169 6.8323 0.00000 170 6.8589 0.00000 171 6.8624 0.00000 172 6.9877 0.00000 173 7.1116 0.00000 174 7.1593 0.00000 175 7.3025 0.00000 176 7.3931 0.00000 177 7.4024 0.00000 178 7.4575 0.00000 179 7.5157 0.00000 180 7.5497 0.00000 181 7.6033 0.00000 182 7.6410 0.00000 183 7.7907 0.00000 184 7.8752 0.00000 185 7.9017 0.00000 186 7.9557 0.00000 187 8.0060 0.00000 188 8.0468 0.00000 189 8.1681 0.00000 190 8.2580 0.00000 191 8.2996 0.00000 192 8.3925 0.00000 193 8.4547 0.00000 194 8.5708 0.00000 195 8.6991 0.00000 196 8.7908 0.00000 197 8.8438 0.00000 198 8.9057 0.00000 199 9.0220 0.00000 200 9.0840 0.00000 201 9.2769 0.00000 202 9.3021 0.00000 203 9.3444 0.00000 204 9.3758 0.00000 205 9.5133 0.00000 206 9.6025 0.00000 207 9.6346 0.00000 208 9.7005 0.00000 209 9.8104 0.00000 210 9.8988 0.00000 211 10.0111 0.00000 212 10.1266 0.00000 213 10.1391 0.00000 214 10.2334 0.00000 215 10.2676 0.00000 216 10.3355 0.00000 217 10.4211 0.00000 218 10.4478 0.00000 219 10.5562 0.00000 220 10.5761 0.00000 221 10.6437 0.00000 222 10.7053 0.00000 223 10.7193 0.00000 224 10.8380 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.0873 2.00000 2 -24.0864 2.00000 3 -24.0858 2.00000 4 -24.0849 2.00000 5 -20.5475 2.00000 6 -20.5442 2.00000 7 -20.4486 2.00000 8 -20.4436 2.00000 9 -20.3637 2.00000 10 -20.3479 2.00000 11 -20.2962 2.00000 12 -20.2763 2.00000 13 -20.2000 2.00000 14 -20.1933 2.00000 15 -20.1928 2.00000 16 -20.1488 2.00000 17 -20.1233 2.00000 18 -20.1041 2.00000 19 -20.1040 2.00000 20 -20.0692 2.00000 21 -20.0633 2.00000 22 -20.0591 2.00000 23 -20.0152 2.00000 24 -20.0117 2.00000 25 -19.9323 2.00000 26 -19.9076 2.00000 27 -19.8717 2.00000 28 -19.8625 2.00000 29 -19.7924 2.00000 30 -19.7646 2.00000 31 -19.7429 2.00000 32 -19.7191 2.00000 33 -19.7116 2.00000 34 -19.6994 2.00000 35 -19.6972 2.00000 36 -19.6905 2.00000 37 -19.5350 2.00000 38 -19.5341 2.00000 39 -19.5181 2.00000 40 -19.5177 2.00000 41 -10.2425 2.00000 42 -10.2380 2.00000 43 -10.1874 2.00000 44 -10.1821 2.00000 45 -8.7190 2.00000 46 -8.6661 2.00000 47 -8.6392 2.00000 48 -8.5410 2.00000 49 -8.5314 2.00000 50 -8.5107 2.00000 51 -8.4885 2.00000 52 -8.4273 2.00000 53 -8.4107 2.00000 54 -8.3877 2.00000 55 -8.3432 2.00000 56 -8.2871 2.00000 57 -8.2533 2.00000 58 -8.2246 2.00000 59 -8.2241 2.00000 60 -8.1980 2.00000 61 -8.1327 2.00000 62 -8.1115 2.00000 63 -8.0542 2.00000 64 -8.0156 2.00000 65 -7.7713 2.00000 66 -7.7676 2.00000 67 -7.6985 2.00000 68 -7.6948 2.00000 69 -7.1968 2.00000 70 -7.1831 2.00000 71 -7.1017 2.00000 72 -7.0729 2.00000 73 -6.8202 2.00000 74 -6.8000 2.00000 75 -6.7716 2.00000 76 -6.7180 2.00000 77 -6.6843 2.00000 78 -6.5877 2.00000 79 -6.5157 2.00000 80 -6.4798 2.00000 81 -6.2129 2.00000 82 -6.2108 2.00000 83 -6.0414 2.00000 84 -6.0370 2.00000 85 -5.3910 2.00000 86 -5.3883 2.00000 87 -5.2819 2.00000 88 -5.2670 2.00000 89 -5.0628 2.00000 90 -5.0462 2.00000 91 -5.0090 2.00000 92 -4.9003 2.00000 93 -4.8943 2.00000 94 -4.8650 2.00000 95 -4.7889 2.00000 96 -4.6980 2.00000 97 -4.6425 2.00000 98 -4.6084 2.00000 99 -4.5829 2.00000 100 -4.5305 2.00000 101 -4.5085 2.00000 102 -4.4857 2.00000 103 -4.3970 2.00000 104 -4.3834 2.00000 105 -4.0705 2.00000 106 -4.0051 2.00000 107 -3.9613 2.00000 108 -3.8439 2.00000 109 -3.8367 2.00000 110 -3.8104 2.00000 111 -3.7591 2.00000 112 -3.7393 2.00000 113 -3.7160 2.00000 114 -3.6143 2.00000 115 -3.5803 2.00000 116 -3.5288 2.00000 117 -3.5151 2.00000 118 -3.4833 2.00000 119 -3.4480 2.00000 120 -3.4288 2.00000 121 -3.4055 2.00000 122 -3.3742 2.00000 123 -3.3337 2.00000 124 -3.3170 2.00000 125 -3.0997 2.00000 126 -3.0850 2.00000 127 -2.9445 2.00000 128 -2.9255 2.00000 129 -2.7458 2.00000 130 -2.7433 2.00000 131 -2.5323 2.00000 132 -2.5106 2.00000 133 -2.4924 2.00000 134 -2.4726 2.00000 135 -2.3342 2.00000 136 -2.3339 2.00000 137 -2.3315 2.00000 138 -2.3069 2.00000 139 -2.2292 2.00000 140 -2.2168 2.00000 141 -2.1717 2.00000 142 -2.1627 2.00000 143 -2.1052 2.00000 144 -2.0688 2.00000 145 -2.0152 2.00000 146 -1.9837 2.00000 147 -1.8850 2.00000 148 -1.8275 2.00000 149 -1.8259 2.00000 150 -1.7878 2.00000 151 -1.7662 2.00000 152 -1.7634 2.00000 153 -1.7498 2.00000 154 -1.7233 2.00000 155 -1.7093 2.00000 156 -1.6917 2.00000 157 -1.6304 2.00000 158 -1.6088 2.00000 159 -1.5851 2.00000 160 -1.5749 2.00000 161 4.9776 0.00000 162 5.3118 0.00000 163 5.3165 0.00000 164 6.0009 0.00000 165 6.2822 0.00000 166 6.3961 0.00000 167 6.5336 0.00000 168 6.5417 0.00000 169 6.7667 0.00000 170 6.8639 0.00000 171 6.8781 0.00000 172 6.9241 0.00000 173 6.9269 0.00000 174 7.0111 0.00000 175 7.1783 0.00000 176 7.1938 0.00000 177 7.3172 0.00000 178 7.3628 0.00000 179 7.4397 0.00000 180 7.4611 0.00000 181 7.5566 0.00000 182 7.5623 0.00000 183 7.5838 0.00000 184 7.6795 0.00000 185 7.7462 0.00000 186 7.8135 0.00000 187 7.8383 0.00000 188 7.8645 0.00000 189 7.9492 0.00000 190 8.0432 0.00000 191 8.3030 0.00000 192 8.3217 0.00000 193 8.4470 0.00000 194 8.4877 0.00000 195 8.6119 0.00000 196 8.6884 0.00000 197 8.7655 0.00000 198 8.9303 0.00000 199 8.9829 0.00000 200 9.2811 0.00000 201 9.4142 0.00000 202 9.4458 0.00000 203 9.4995 0.00000 204 9.5314 0.00000 205 9.6263 0.00000 206 9.6778 0.00000 207 9.8474 0.00000 208 9.8670 0.00000 209 9.9412 0.00000 210 10.0187 0.00000 211 10.0298 0.00000 212 10.1684 0.00000 213 10.2372 0.00000 214 10.2485 0.00000 215 10.2845 0.00000 216 10.3150 0.00000 217 10.4880 0.00000 218 10.5204 0.00000 219 10.6033 0.00000 220 10.6516 0.00000 221 10.6712 0.00000 222 10.7283 0.00000 223 10.7422 0.00000 224 10.8358 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.0911 2.00000 2 -24.0903 2.00000 3 -24.0891 2.00000 4 -24.0881 2.00000 5 -20.5776 2.00000 6 -20.5751 2.00000 7 -20.4192 2.00000 8 -20.3943 2.00000 9 -20.3558 2.00000 10 -20.3159 2.00000 11 -20.2443 2.00000 12 -20.2250 2.00000 13 -20.2234 2.00000 14 -20.1796 2.00000 15 -20.1389 2.00000 16 -20.1238 2.00000 17 -20.1107 2.00000 18 -20.0881 2.00000 19 -20.0818 2.00000 20 -20.0495 2.00000 21 -20.0373 2.00000 22 -20.0245 2.00000 23 -20.0043 2.00000 24 -19.9670 2.00000 25 -19.9442 2.00000 26 -19.9365 2.00000 27 -19.9010 2.00000 28 -19.8866 2.00000 29 -19.7959 2.00000 30 -19.7843 2.00000 31 -19.7675 2.00000 32 -19.7412 2.00000 33 -19.7317 2.00000 34 -19.7130 2.00000 35 -19.6986 2.00000 36 -19.6837 2.00000 37 -19.6226 2.00000 38 -19.6054 2.00000 39 -19.5745 2.00000 40 -19.5448 2.00000 41 -10.1460 2.00000 42 -10.0986 2.00000 43 -10.0772 2.00000 44 -10.0230 2.00000 45 -8.7464 2.00000 46 -8.7269 2.00000 47 -8.6212 2.00000 48 -8.6097 2.00000 49 -8.5742 2.00000 50 -8.5196 2.00000 51 -8.4870 2.00000 52 -8.4514 2.00000 53 -8.4115 2.00000 54 -8.3991 2.00000 55 -8.3673 2.00000 56 -8.3136 2.00000 57 -8.2726 2.00000 58 -8.2552 2.00000 59 -8.2433 2.00000 60 -8.1853 2.00000 61 -8.1120 2.00000 62 -8.0876 2.00000 63 -8.0195 2.00000 64 -7.9897 2.00000 65 -7.9369 2.00000 66 -7.8822 2.00000 67 -7.8762 2.00000 68 -7.8520 2.00000 69 -7.2247 2.00000 70 -7.1600 2.00000 71 -7.0479 2.00000 72 -6.9964 2.00000 73 -6.9872 2.00000 74 -6.9473 2.00000 75 -6.7996 2.00000 76 -6.7303 2.00000 77 -6.6944 2.00000 78 -6.6732 2.00000 79 -6.5790 2.00000 80 -6.5420 2.00000 81 -6.0804 2.00000 82 -6.0695 2.00000 83 -5.9912 2.00000 84 -5.9808 2.00000 85 -5.4140 2.00000 86 -5.3800 2.00000 87 -5.2126 2.00000 88 -5.2061 2.00000 89 -5.1534 2.00000 90 -5.0850 2.00000 91 -4.9302 2.00000 92 -4.9163 2.00000 93 -4.8632 2.00000 94 -4.8369 2.00000 95 -4.7731 2.00000 96 -4.7384 2.00000 97 -4.7122 2.00000 98 -4.6337 2.00000 99 -4.5914 2.00000 100 -4.5449 2.00000 101 -4.4976 2.00000 102 -4.4807 2.00000 103 -4.3658 2.00000 104 -4.3533 2.00000 105 -3.9208 2.00000 106 -3.8654 2.00000 107 -3.8340 2.00000 108 -3.8013 2.00000 109 -3.7855 2.00000 110 -3.7532 2.00000 111 -3.7233 2.00000 112 -3.6995 2.00000 113 -3.6507 2.00000 114 -3.6248 2.00000 115 -3.5570 2.00000 116 -3.5111 2.00000 117 -3.4714 2.00000 118 -3.4571 2.00000 119 -3.4381 2.00000 120 -3.4213 2.00000 121 -3.3963 2.00000 122 -3.3924 2.00000 123 -3.3502 2.00000 124 -3.3407 2.00000 125 -3.1667 2.00000 126 -3.1601 2.00000 127 -2.9601 2.00000 128 -2.9507 2.00000 129 -2.8082 2.00000 130 -2.7951 2.00000 131 -2.4893 2.00000 132 -2.4733 2.00000 133 -2.4355 2.00000 134 -2.4120 2.00000 135 -2.4045 2.00000 136 -2.3593 2.00000 137 -2.3298 2.00000 138 -2.2907 2.00000 139 -2.2677 2.00000 140 -2.2182 2.00000 141 -2.1531 2.00000 142 -2.1465 2.00000 143 -2.0797 2.00000 144 -2.0597 2.00000 145 -1.9485 2.00000 146 -1.8998 2.00000 147 -1.8580 2.00000 148 -1.8155 2.00000 149 -1.7848 2.00000 150 -1.7731 2.00000 151 -1.7604 2.00000 152 -1.7503 2.00000 153 -1.7480 2.00000 154 -1.7263 2.00000 155 -1.7111 2.00000 156 -1.6974 2.00000 157 -1.6905 2.00000 158 -1.6619 2.00000 159 -1.6006 2.00000 160 -1.5430 2.00000 161 4.2850 0.00000 162 4.5772 0.00000 163 4.7808 0.00000 164 5.4029 0.00000 165 5.9452 0.00000 166 6.3899 0.00000 167 6.6220 0.00000 168 6.7332 0.00000 169 6.8923 0.00000 170 6.8995 0.00000 171 6.9732 0.00000 172 7.0459 0.00000 173 7.1110 0.00000 174 7.2204 0.00000 175 7.2857 0.00000 176 7.3259 0.00000 177 7.3769 0.00000 178 7.4035 0.00000 179 7.5169 0.00000 180 7.5977 0.00000 181 7.7511 0.00000 182 7.7727 0.00000 183 7.8677 0.00000 184 7.8905 0.00000 185 7.9574 0.00000 186 7.9961 0.00000 187 8.0835 0.00000 188 8.1855 0.00000 189 8.2755 0.00000 190 8.3439 0.00000 191 8.4005 0.00000 192 8.4718 0.00000 193 8.5600 0.00000 194 8.6800 0.00000 195 8.7123 0.00000 196 8.7626 0.00000 197 8.7893 0.00000 198 8.8988 0.00000 199 8.9757 0.00000 200 9.1052 0.00000 201 9.1873 0.00000 202 9.2305 0.00000 203 9.3238 0.00000 204 9.4367 0.00000 205 9.4526 0.00000 206 9.5637 0.00000 207 9.6310 0.00000 208 9.6779 0.00000 209 9.7338 0.00000 210 9.8365 0.00000 211 9.9447 0.00000 212 10.0070 0.00000 213 10.1495 0.00000 214 10.1917 0.00000 215 10.2817 0.00000 216 10.2917 0.00000 217 10.4373 0.00000 218 10.4777 0.00000 219 10.5009 0.00000 220 10.5745 0.00000 221 10.6030 0.00000 222 10.6267 0.00000 223 10.7314 0.00000 224 10.8226 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.0861 2.00000 2 -24.0858 2.00000 3 -24.0846 2.00000 4 -24.0839 2.00000 5 -20.5507 2.00000 6 -20.5503 2.00000 7 -20.4498 2.00000 8 -20.4460 2.00000 9 -20.3349 2.00000 10 -20.3164 2.00000 11 -20.2824 2.00000 12 -20.2541 2.00000 13 -20.2330 2.00000 14 -20.2008 2.00000 15 -20.1698 2.00000 16 -20.1588 2.00000 17 -20.1267 2.00000 18 -20.1057 2.00000 19 -20.1020 2.00000 20 -20.0769 2.00000 21 -20.0500 2.00000 22 -20.0433 2.00000 23 -20.0059 2.00000 24 -19.9988 2.00000 25 -19.9758 2.00000 26 -19.9501 2.00000 27 -19.9163 2.00000 28 -19.8954 2.00000 29 -19.7827 2.00000 30 -19.7747 2.00000 31 -19.7597 2.00000 32 -19.7279 2.00000 33 -19.7225 2.00000 34 -19.6914 2.00000 35 -19.6818 2.00000 36 -19.6569 2.00000 37 -19.5418 2.00000 38 -19.5332 2.00000 39 -19.5138 2.00000 40 -19.4893 2.00000 41 -10.2594 2.00000 42 -10.2081 2.00000 43 -10.1713 2.00000 44 -10.1146 2.00000 45 -8.6830 2.00000 46 -8.6550 2.00000 47 -8.5995 2.00000 48 -8.5534 2.00000 49 -8.5369 2.00000 50 -8.5136 2.00000 51 -8.4869 2.00000 52 -8.4466 2.00000 53 -8.4002 2.00000 54 -8.3711 2.00000 55 -8.3453 2.00000 56 -8.2770 2.00000 57 -8.2471 2.00000 58 -8.1953 2.00000 59 -8.1821 2.00000 60 -8.1346 2.00000 61 -8.1267 2.00000 62 -8.0756 2.00000 63 -8.0219 2.00000 64 -7.9731 2.00000 65 -7.8077 2.00000 66 -7.7743 2.00000 67 -7.7313 2.00000 68 -7.7269 2.00000 69 -7.1998 2.00000 70 -7.1228 2.00000 71 -7.0776 2.00000 72 -7.0488 2.00000 73 -6.9930 2.00000 74 -6.9799 2.00000 75 -6.8453 2.00000 76 -6.8323 2.00000 77 -6.6295 2.00000 78 -6.6093 2.00000 79 -6.5650 2.00000 80 -6.5111 2.00000 81 -6.1415 2.00000 82 -6.1347 2.00000 83 -6.0167 2.00000 84 -6.0042 2.00000 85 -5.3630 2.00000 86 -5.3526 2.00000 87 -5.2655 2.00000 88 -5.1723 2.00000 89 -5.1390 2.00000 90 -5.1001 2.00000 91 -5.0197 2.00000 92 -4.9874 2.00000 93 -4.9559 2.00000 94 -4.9324 2.00000 95 -4.8951 2.00000 96 -4.8105 2.00000 97 -4.7685 2.00000 98 -4.7339 2.00000 99 -4.6674 2.00000 100 -4.6218 2.00000 101 -4.5061 2.00000 102 -4.4474 2.00000 103 -4.3760 2.00000 104 -4.3573 2.00000 105 -3.9158 2.00000 106 -3.9039 2.00000 107 -3.8708 2.00000 108 -3.8546 2.00000 109 -3.8272 2.00000 110 -3.7446 2.00000 111 -3.7305 2.00000 112 -3.6824 2.00000 113 -3.6761 2.00000 114 -3.5744 2.00000 115 -3.5550 2.00000 116 -3.5074 2.00000 117 -3.4814 2.00000 118 -3.4646 2.00000 119 -3.4544 2.00000 120 -3.4342 2.00000 121 -3.3730 2.00000 122 -3.3703 2.00000 123 -3.3237 2.00000 124 -3.3208 2.00000 125 -3.1170 2.00000 126 -3.1126 2.00000 127 -2.8444 2.00000 128 -2.8356 2.00000 129 -2.7046 2.00000 130 -2.6693 2.00000 131 -2.5726 2.00000 132 -2.5344 2.00000 133 -2.5253 2.00000 134 -2.4332 2.00000 135 -2.4030 2.00000 136 -2.3708 2.00000 137 -2.3363 2.00000 138 -2.3284 2.00000 139 -2.2991 2.00000 140 -2.2793 2.00000 141 -2.2131 2.00000 142 -2.1646 2.00000 143 -2.0793 2.00000 144 -2.0505 2.00000 145 -2.0037 2.00000 146 -1.9348 2.00000 147 -1.8488 2.00000 148 -1.8261 2.00000 149 -1.7986 2.00000 150 -1.7913 2.00000 151 -1.7540 2.00000 152 -1.7349 2.00000 153 -1.7239 2.00000 154 -1.7163 2.00000 155 -1.7000 2.00000 156 -1.6873 2.00000 157 -1.6708 2.00000 158 -1.6652 2.00000 159 -1.6395 2.00000 160 -1.5675 2.00000 161 5.0333 0.00000 162 5.1763 0.00000 163 5.4707 0.00000 164 5.8031 0.00000 165 6.2959 0.00000 166 6.3596 0.00000 167 6.4597 0.00000 168 6.6011 0.00000 169 6.7204 0.00000 170 6.7825 0.00000 171 6.8920 0.00000 172 7.0149 0.00000 173 7.0683 0.00000 174 7.1422 0.00000 175 7.1641 0.00000 176 7.2971 0.00000 177 7.3365 0.00000 178 7.3702 0.00000 179 7.3934 0.00000 180 7.4579 0.00000 181 7.5185 0.00000 182 7.5612 0.00000 183 7.6832 0.00000 184 7.7101 0.00000 185 7.7342 0.00000 186 7.7895 0.00000 187 7.8527 0.00000 188 7.9642 0.00000 189 8.0715 0.00000 190 8.1651 0.00000 191 8.2013 0.00000 192 8.2548 0.00000 193 8.3781 0.00000 194 8.4856 0.00000 195 8.5367 0.00000 196 8.6110 0.00000 197 8.6942 0.00000 198 8.8084 0.00000 199 8.8406 0.00000 200 8.8760 0.00000 201 9.1284 0.00000 202 9.2177 0.00000 203 9.2550 0.00000 204 9.4506 0.00000 205 9.5860 0.00000 206 9.6177 0.00000 207 9.7089 0.00000 208 9.7411 0.00000 209 9.8907 0.00000 210 9.9419 0.00000 211 10.0351 0.00000 212 10.0896 0.00000 213 10.1697 0.00000 214 10.2495 0.00000 215 10.3179 0.00000 216 10.3714 0.00000 217 10.4562 0.00000 218 10.5128 0.00000 219 10.5649 0.00000 220 10.5795 0.00000 221 10.6893 0.00000 222 10.7792 0.00000 223 10.8184 0.00000 224 10.8899 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.0835 2.00000 2 -24.0828 2.00000 3 -24.0823 2.00000 4 -24.0816 2.00000 5 -20.5256 2.00000 6 -20.5245 2.00000 7 -20.4962 2.00000 8 -20.4950 2.00000 9 -20.3016 2.00000 10 -20.2713 2.00000 11 -20.2656 2.00000 12 -20.2446 2.00000 13 -20.2325 2.00000 14 -20.2016 2.00000 15 -20.1954 2.00000 16 -20.1862 2.00000 17 -20.1796 2.00000 18 -20.1421 2.00000 19 -20.0829 2.00000 20 -20.0753 2.00000 21 -20.0725 2.00000 22 -20.0548 2.00000 23 -20.0399 2.00000 24 -20.0353 2.00000 25 -20.0113 2.00000 26 -19.9590 2.00000 27 -19.8933 2.00000 28 -19.8701 2.00000 29 -19.8121 2.00000 30 -19.7876 2.00000 31 -19.7534 2.00000 32 -19.7309 2.00000 33 -19.6887 2.00000 34 -19.6824 2.00000 35 -19.6601 2.00000 36 -19.6462 2.00000 37 -19.5043 2.00000 38 -19.4976 2.00000 39 -19.4809 2.00000 40 -19.4764 2.00000 41 -10.2964 2.00000 42 -10.2694 2.00000 43 -10.1874 2.00000 44 -10.1564 2.00000 45 -8.6236 2.00000 46 -8.6143 2.00000 47 -8.6125 2.00000 48 -8.5985 2.00000 49 -8.4979 2.00000 50 -8.4779 2.00000 51 -8.4433 2.00000 52 -8.3933 2.00000 53 -8.3827 2.00000 54 -8.3582 2.00000 55 -8.2928 2.00000 56 -8.2917 2.00000 57 -8.2381 2.00000 58 -8.2283 2.00000 59 -8.1456 2.00000 60 -8.1428 2.00000 61 -8.1301 2.00000 62 -8.0308 2.00000 63 -7.9398 2.00000 64 -7.9309 2.00000 65 -7.7743 2.00000 66 -7.7131 2.00000 67 -7.6407 2.00000 68 -7.6198 2.00000 69 -7.2266 2.00000 70 -7.2107 2.00000 71 -7.1863 2.00000 72 -7.1295 2.00000 73 -7.1021 2.00000 74 -7.0535 2.00000 75 -6.9029 2.00000 76 -6.8911 2.00000 77 -6.5505 2.00000 78 -6.5271 2.00000 79 -6.4484 2.00000 80 -6.4344 2.00000 81 -6.1329 2.00000 82 -6.1170 2.00000 83 -6.0091 2.00000 84 -6.0081 2.00000 85 -5.3397 2.00000 86 -5.3289 2.00000 87 -5.2577 2.00000 88 -5.2566 2.00000 89 -5.1327 2.00000 90 -5.1306 2.00000 91 -5.1112 2.00000 92 -5.0423 2.00000 93 -5.0266 2.00000 94 -5.0181 2.00000 95 -4.9326 2.00000 96 -4.9133 2.00000 97 -4.8796 2.00000 98 -4.8238 2.00000 99 -4.7219 2.00000 100 -4.6451 2.00000 101 -4.5707 2.00000 102 -4.3829 2.00000 103 -4.3610 2.00000 104 -4.2952 2.00000 105 -3.9835 2.00000 106 -3.9323 2.00000 107 -3.9038 2.00000 108 -3.8523 2.00000 109 -3.7693 2.00000 110 -3.7283 2.00000 111 -3.6791 2.00000 112 -3.6621 2.00000 113 -3.5841 2.00000 114 -3.5648 2.00000 115 -3.5039 2.00000 116 -3.4995 2.00000 117 -3.4829 2.00000 118 -3.4797 2.00000 119 -3.4784 2.00000 120 -3.4580 2.00000 121 -3.3541 2.00000 122 -3.3399 2.00000 123 -3.3161 2.00000 124 -3.3109 2.00000 125 -3.0815 2.00000 126 -3.0782 2.00000 127 -2.7828 2.00000 128 -2.7813 2.00000 129 -2.6427 2.00000 130 -2.6051 2.00000 131 -2.6027 2.00000 132 -2.5410 2.00000 133 -2.5261 2.00000 134 -2.4872 2.00000 135 -2.4432 2.00000 136 -2.3919 2.00000 137 -2.3500 2.00000 138 -2.3390 2.00000 139 -2.3143 2.00000 140 -2.2913 2.00000 141 -2.2687 2.00000 142 -2.2551 2.00000 143 -2.0686 2.00000 144 -2.0207 2.00000 145 -2.0037 2.00000 146 -1.9527 2.00000 147 -1.8520 2.00000 148 -1.8269 2.00000 149 -1.8233 2.00000 150 -1.7608 2.00000 151 -1.7607 2.00000 152 -1.7397 2.00000 153 -1.7294 2.00000 154 -1.7062 2.00000 155 -1.6966 2.00000 156 -1.6915 2.00000 157 -1.6643 2.00000 158 -1.6362 2.00000 159 -1.6351 2.00000 160 -1.6225 2.00000 161 5.8126 0.00000 162 5.8191 0.00000 163 5.9726 0.00000 164 6.0116 0.00000 165 6.1438 0.00000 166 6.2780 0.00000 167 6.3486 0.00000 168 6.5423 0.00000 169 6.6169 0.00000 170 6.7430 0.00000 171 6.8489 0.00000 172 6.8712 0.00000 173 6.9789 0.00000 174 7.0229 0.00000 175 7.1034 0.00000 176 7.1354 0.00000 177 7.2730 0.00000 178 7.3556 0.00000 179 7.3795 0.00000 180 7.4024 0.00000 181 7.4170 0.00000 182 7.5358 0.00000 183 7.5778 0.00000 184 7.6148 0.00000 185 7.7067 0.00000 186 7.7443 0.00000 187 7.7567 0.00000 188 7.7861 0.00000 189 7.8254 0.00000 190 7.9647 0.00000 191 7.9875 0.00000 192 8.1409 0.00000 193 8.2019 0.00000 194 8.3728 0.00000 195 8.4602 0.00000 196 8.4702 0.00000 197 8.5248 0.00000 198 8.6486 0.00000 199 8.7309 0.00000 200 8.7837 0.00000 201 8.9154 0.00000 202 9.1937 0.00000 203 9.2365 0.00000 204 9.5175 0.00000 205 9.5637 0.00000 206 9.5713 0.00000 207 9.8870 0.00000 208 9.8923 0.00000 209 9.9944 0.00000 210 9.9990 0.00000 211 10.0358 0.00000 212 10.1208 0.00000 213 10.3042 0.00000 214 10.3456 0.00000 215 10.4395 0.00000 216 10.4457 0.00000 217 10.5274 0.00000 218 10.6850 0.00000 219 10.7005 0.00000 220 10.7814 0.00000 221 10.8120 0.00000 222 10.9158 0.00000 223 10.9717 0.00000 224 11.1148 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.0863 2.00000 2 -24.0858 2.00000 3 -24.0850 2.00000 4 -24.0838 2.00000 5 -20.5504 2.00000 6 -20.5484 2.00000 7 -20.4567 2.00000 8 -20.4459 2.00000 9 -20.3319 2.00000 10 -20.3168 2.00000 11 -20.3028 2.00000 12 -20.2794 2.00000 13 -20.2534 2.00000 14 -20.2103 2.00000 15 -20.1640 2.00000 16 -20.1493 2.00000 17 -20.1303 2.00000 18 -20.1177 2.00000 19 -20.0895 2.00000 20 -20.0730 2.00000 21 -20.0589 2.00000 22 -20.0370 2.00000 23 -20.0071 2.00000 24 -20.0017 2.00000 25 -19.9467 2.00000 26 -19.9368 2.00000 27 -19.9002 2.00000 28 -19.8941 2.00000 29 -19.7877 2.00000 30 -19.7631 2.00000 31 -19.7440 2.00000 32 -19.7312 2.00000 33 -19.7188 2.00000 34 -19.7017 2.00000 35 -19.6815 2.00000 36 -19.6578 2.00000 37 -19.5508 2.00000 38 -19.5379 2.00000 39 -19.4988 2.00000 40 -19.4808 2.00000 41 -10.2880 2.00000 42 -10.2238 2.00000 43 -10.2099 2.00000 44 -10.1381 2.00000 45 -8.7084 2.00000 46 -8.6578 2.00000 47 -8.6270 2.00000 48 -8.5507 2.00000 49 -8.5205 2.00000 50 -8.5070 2.00000 51 -8.4459 2.00000 52 -8.4412 2.00000 53 -8.4071 2.00000 54 -8.3778 2.00000 55 -8.3466 2.00000 56 -8.2670 2.00000 57 -8.2389 2.00000 58 -8.2339 2.00000 59 -8.1722 2.00000 60 -8.1461 2.00000 61 -8.1299 2.00000 62 -8.1085 2.00000 63 -8.0578 2.00000 64 -8.0270 2.00000 65 -7.8560 2.00000 66 -7.8266 2.00000 67 -7.7099 2.00000 68 -7.6439 2.00000 69 -7.1493 2.00000 70 -7.0851 2.00000 71 -7.0158 2.00000 72 -6.9432 2.00000 73 -6.9237 2.00000 74 -6.8927 2.00000 75 -6.8746 2.00000 76 -6.7870 2.00000 77 -6.6782 2.00000 78 -6.5892 2.00000 79 -6.5543 2.00000 80 -6.4769 2.00000 81 -6.1979 2.00000 82 -6.1937 2.00000 83 -6.0380 2.00000 84 -6.0358 2.00000 85 -5.4031 2.00000 86 -5.3791 2.00000 87 -5.3107 2.00000 88 -5.1793 2.00000 89 -5.1078 2.00000 90 -5.0901 2.00000 91 -4.9985 2.00000 92 -4.9798 2.00000 93 -4.8903 2.00000 94 -4.8548 2.00000 95 -4.8044 2.00000 96 -4.7706 2.00000 97 -4.7161 2.00000 98 -4.6658 2.00000 99 -4.6272 2.00000 100 -4.5970 2.00000 101 -4.4751 2.00000 102 -4.4644 2.00000 103 -4.4301 2.00000 104 -4.3757 2.00000 105 -3.9795 2.00000 106 -3.9718 2.00000 107 -3.9025 2.00000 108 -3.8859 2.00000 109 -3.8283 2.00000 110 -3.7935 2.00000 111 -3.7696 2.00000 112 -3.7484 2.00000 113 -3.6898 2.00000 114 -3.5737 2.00000 115 -3.5681 2.00000 116 -3.5168 2.00000 117 -3.4941 2.00000 118 -3.4867 2.00000 119 -3.4552 2.00000 120 -3.4319 2.00000 121 -3.3899 2.00000 122 -3.3644 2.00000 123 -3.3332 2.00000 124 -3.3247 2.00000 125 -3.1390 2.00000 126 -3.1249 2.00000 127 -2.8224 2.00000 128 -2.8114 2.00000 129 -2.7414 2.00000 130 -2.6611 2.00000 131 -2.6081 2.00000 132 -2.5530 2.00000 133 -2.5316 2.00000 134 -2.3852 2.00000 135 -2.3739 2.00000 136 -2.3586 2.00000 137 -2.3316 2.00000 138 -2.3229 2.00000 139 -2.2973 2.00000 140 -2.2570 2.00000 141 -2.2380 2.00000 142 -2.1713 2.00000 143 -2.0702 2.00000 144 -2.0589 2.00000 145 -2.0059 2.00000 146 -1.9374 2.00000 147 -1.8673 2.00000 148 -1.8430 2.00000 149 -1.8043 2.00000 150 -1.7925 2.00000 151 -1.7630 2.00000 152 -1.7418 2.00000 153 -1.7358 2.00000 154 -1.7239 2.00000 155 -1.7126 2.00000 156 -1.6832 2.00000 157 -1.6553 2.00000 158 -1.6445 2.00000 159 -1.6292 2.00000 160 -1.5370 2.00000 161 5.2753 0.00000 162 5.4098 0.00000 163 5.6277 0.00000 164 5.9225 0.00000 165 6.0217 0.00000 166 6.1425 0.00000 167 6.2551 0.00000 168 6.5129 0.00000 169 6.6653 0.00000 170 6.6879 0.00000 171 6.7928 0.00000 172 7.0281 0.00000 173 7.1040 0.00000 174 7.1500 0.00000 175 7.2638 0.00000 176 7.2773 0.00000 177 7.3100 0.00000 178 7.3743 0.00000 179 7.4276 0.00000 180 7.4625 0.00000 181 7.4850 0.00000 182 7.5834 0.00000 183 7.6199 0.00000 184 7.6960 0.00000 185 7.7657 0.00000 186 7.8455 0.00000 187 7.9099 0.00000 188 7.9270 0.00000 189 8.0489 0.00000 190 8.1267 0.00000 191 8.2095 0.00000 192 8.3063 0.00000 193 8.4369 0.00000 194 8.5226 0.00000 195 8.6444 0.00000 196 8.7266 0.00000 197 8.7807 0.00000 198 8.9072 0.00000 199 8.9886 0.00000 200 9.0701 0.00000 201 9.2270 0.00000 202 9.3111 0.00000 203 9.3828 0.00000 204 9.4345 0.00000 205 9.4809 0.00000 206 9.5848 0.00000 207 9.6856 0.00000 208 9.7819 0.00000 209 9.8405 0.00000 210 9.9511 0.00000 211 9.9712 0.00000 212 9.9848 0.00000 213 10.0702 0.00000 214 10.2024 0.00000 215 10.3697 0.00000 216 10.3913 0.00000 217 10.4533 0.00000 218 10.5102 0.00000 219 10.5362 0.00000 220 10.5686 0.00000 221 10.6648 0.00000 222 10.7543 0.00000 223 10.7963 0.00000 224 10.8433 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.584 0.000 -0.000 -0.000 0.000 -0.000 -0.000 9.584 30.498 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 7.075 0.001 -0.000 10.443 0.001 -0.001 -0.000 -0.000 0.001 7.075 0.001 0.001 10.443 0.001 -0.000 -0.000 -0.000 0.001 7.076 -0.001 0.001 10.444 0.000 0.000 10.443 0.001 -0.001 14.555 0.002 -0.001 -0.000 -0.000 0.001 10.443 0.001 0.002 14.554 0.002 -0.000 -0.000 -0.001 0.001 10.444 -0.001 0.002 14.557 -0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.929 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.002 0.006 -0.003 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.114 -0.001 0.003 -0.013 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.114 0.002 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.109 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.013 0.006 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.016 -0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2838624 Edisp (eV): -5.80231 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 459.98938 459.98938 459.98938 Ewald -3675.35996 -3128.46914 -3760.83190 -0.00000 0.00000 1024.06280 Hartree 2568.58932 2814.52405 2582.61600 -0.00001 -0.00001 424.90168 E(xc) -1474.17145 -1471.73382 -1474.78943 0.00026 0.00003 3.56133 Local -3390.37595 -4111.45138 -3351.47007 0.00302 -0.00004 -1291.97681 n-local -850.37095 -852.27523 -852.77233 -0.00029 0.00024 3.46004 augment 214.57351 210.16824 216.55849 -0.00066 -0.00016 -10.09717 Kinetic 6154.06219 6087.97429 6187.63182 -0.00016 0.00007 -154.33061 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.94910 -7.79929 -8.12764 0.00000 0.00000 0.24036 ------------------------------------------------------------------------------------- Total -1.01300 0.92708 -1.19568 0.00000 0.00000 -0.17839 in kB -1.89071 1.73035 -2.23166 0.00000 0.00000 -0.33295 external pressure = -0.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 858.41 direct lattice vectors reciprocal lattice vectors 10.011212225 0.000000000 -0.040751237 0.099952742 -0.139709756 0.015904001 5.005606113 3.578848126 -0.020375618 0.000000000 0.279419513 0.000000000 -3.814694058 0.000000000 23.974415829 0.000169898 0.000000000 0.041738164 length of vectors 10.011295165 6.153426820 24.276006778 0.172517546 0.279419513 0.041738510 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.228E-12 -.546E-13 -.374E-12 0.656E-14 0.180E-13 -.133E-13 0.323E-26 0.000E+00 0.258E-25 -.850E-13 0.518E-12 0.220E-11 0.136E-12 0.126E-12 -.145E-12 0.319E-14 -.107E-13 0.182E-13 0.000E+00 0.000E+00 0.000E+00 -.314E-12 -.837E-12 -.247E-11 0.118E-05 -.474E+01 0.530E-05 0.531E-11 0.411E+01 0.371E-11 -.858E-16 0.819E+00 0.841E-19 0.475E-07 0.151E-02 0.125E-06 -.118E-05 0.474E+01 -.530E-05 -.531E-11 -.411E+01 -.372E-11 0.105E-15 -.819E+00 -.256E-19 -.475E-07 -.151E-02 -.125E-06 -.132E+02 -.221E+01 -.203E+02 0.136E+02 0.188E+01 0.208E+02 -.390E+00 0.272E+00 -.390E+00 0.270E-02 0.580E-02 -.446E-01 0.132E+02 -.221E+01 0.203E+02 -.136E+02 0.188E+01 -.208E+02 0.390E+00 0.272E+00 0.390E+00 -.270E-02 0.580E-02 0.446E-01 0.132E+02 0.221E+01 0.203E+02 -.136E+02 -.188E+01 -.208E+02 0.390E+00 -.272E+00 0.390E+00 -.270E-02 -.580E-02 0.446E-01 -.132E+02 0.221E+01 -.203E+02 0.136E+02 -.188E+01 0.208E+02 -.390E+00 -.272E+00 -.390E+00 0.270E-02 -.580E-02 -.446E-01 0.140E+03 -.154E+03 -.592E+02 -.168E+03 0.183E+03 0.691E+02 0.281E+02 -.289E+02 -.100E+02 0.157E-01 -.218E-01 -.445E-01 -.140E+03 -.154E+03 0.592E+02 0.168E+03 0.183E+03 -.691E+02 -.281E+02 -.289E+02 0.100E+02 -.157E-01 -.218E-01 0.445E-01 -.140E+03 0.154E+03 0.592E+02 0.168E+03 -.183E+03 -.691E+02 -.281E+02 0.289E+02 0.100E+02 -.157E-01 0.218E-01 0.445E-01 0.140E+03 0.154E+03 -.592E+02 -.168E+03 -.183E+03 0.691E+02 0.281E+02 0.289E+02 -.100E+02 0.157E-01 0.218E-01 -.445E-01 -.157E+03 0.626E+01 -.166E+03 0.187E+03 -.724E+01 0.197E+03 -.295E+02 0.981E+00 -.312E+02 -.300E-01 0.110E-01 -.829E-01 0.157E+03 0.626E+01 0.166E+03 -.187E+03 -.724E+01 -.197E+03 0.295E+02 0.981E+00 0.312E+02 0.300E-01 0.110E-01 0.829E-01 0.157E+03 -.626E+01 0.166E+03 -.187E+03 0.724E+01 -.197E+03 0.295E+02 -.981E+00 0.312E+02 0.300E-01 -.110E-01 0.829E-01 -.157E+03 -.626E+01 -.166E+03 0.187E+03 0.724E+01 0.197E+03 -.295E+02 -.981E+00 -.312E+02 -.300E-01 -.110E-01 -.829E-01 -.109E+03 -.597E+02 0.200E+03 0.126E+03 0.686E+02 -.238E+03 -.166E+02 -.891E+01 0.379E+02 0.594E-02 -.234E-02 -.323E-01 0.109E+03 -.597E+02 -.200E+03 -.126E+03 0.686E+02 0.238E+03 0.166E+02 -.891E+01 -.379E+02 -.594E-02 -.234E-02 0.323E-01 0.109E+03 0.597E+02 -.200E+03 -.126E+03 -.686E+02 0.238E+03 0.166E+02 0.891E+01 -.379E+02 -.594E-02 0.234E-02 0.323E-01 -.109E+03 0.597E+02 0.200E+03 0.126E+03 -.686E+02 -.238E+03 -.166E+02 0.891E+01 0.379E+02 0.594E-02 0.234E-02 -.323E-01 0.100E+03 0.210E+03 -.142E+02 -.120E+03 -.247E+03 0.129E+02 0.201E+02 0.373E+02 0.133E+01 0.138E-01 0.490E-01 -.311E-01 -.100E+03 0.210E+03 0.142E+02 0.120E+03 -.247E+03 -.129E+02 -.201E+02 0.373E+02 -.133E+01 -.138E-01 0.490E-01 0.311E-01 -.100E+03 -.210E+03 0.142E+02 0.120E+03 0.247E+03 -.129E+02 -.201E+02 -.373E+02 -.133E+01 -.138E-01 -.490E-01 0.311E-01 0.100E+03 -.210E+03 -.142E+02 -.120E+03 0.247E+03 0.129E+02 0.201E+02 -.373E+02 0.133E+01 0.138E-01 -.490E-01 -.311E-01 -.324E+02 -.299E+02 0.399E+02 0.388E+02 0.190E+02 -.725E+02 -.639E+01 0.109E+02 0.326E+02 -.167E-01 0.829E-02 -.737E-02 0.324E+02 -.299E+02 -.399E+02 -.388E+02 0.190E+02 0.725E+02 0.639E+01 0.109E+02 -.326E+02 0.167E-01 0.829E-02 0.737E-02 0.324E+02 0.299E+02 -.399E+02 -.388E+02 -.190E+02 0.725E+02 0.639E+01 -.109E+02 -.326E+02 0.167E-01 -.829E-02 0.737E-02 -.324E+02 0.299E+02 0.399E+02 0.388E+02 -.190E+02 -.725E+02 -.639E+01 -.109E+02 0.326E+02 -.167E-01 -.829E-02 -.737E-02 0.412E+02 -.269E+02 -.639E+01 -.542E+02 0.576E+02 -.376E+01 0.130E+02 -.307E+02 0.102E+02 -.854E-02 -.294E-01 -.297E-01 -.412E+02 -.269E+02 0.639E+01 0.542E+02 0.576E+02 0.376E+01 -.130E+02 -.307E+02 -.102E+02 0.854E-02 -.294E-01 0.297E-01 -.412E+02 0.269E+02 0.639E+01 0.542E+02 -.576E+02 0.376E+01 -.130E+02 0.307E+02 -.102E+02 0.854E-02 0.294E-01 0.297E-01 0.412E+02 0.269E+02 -.639E+01 -.542E+02 -.576E+02 -.376E+01 0.130E+02 0.307E+02 0.102E+02 -.854E-02 0.294E-01 -.297E-01 -.232E+01 0.485E+02 -.278E+02 0.325E+02 -.658E+02 0.266E+02 -.303E+02 0.173E+02 0.116E+01 -.878E-02 -.339E-01 -.469E-01 0.232E+01 0.485E+02 0.278E+02 -.325E+02 -.658E+02 -.266E+02 0.303E+02 0.173E+02 -.116E+01 0.878E-02 -.339E-01 0.470E-01 0.232E+01 -.485E+02 0.278E+02 -.325E+02 0.658E+02 -.266E+02 0.303E+02 -.173E+02 -.116E+01 0.878E-02 0.339E-01 0.469E-01 -.232E+01 -.485E+02 -.278E+02 0.325E+02 0.658E+02 0.266E+02 -.303E+02 -.173E+02 0.116E+01 -.878E-02 0.339E-01 -.470E-01 0.189E+01 0.117E+01 0.527E+02 0.347E+00 -.868E+01 -.884E+02 -.213E+01 0.738E+01 0.357E+02 0.167E-01 -.150E-01 0.633E-02 -.189E+01 0.117E+01 -.527E+02 -.347E+00 -.868E+01 0.884E+02 0.213E+01 0.738E+01 -.357E+02 -.167E-01 -.150E-01 -.633E-02 -.189E+01 -.117E+01 -.527E+02 -.347E+00 0.868E+01 0.884E+02 0.213E+01 -.738E+01 -.357E+02 -.167E-01 0.150E-01 -.633E-02 0.189E+01 -.117E+01 0.527E+02 0.347E+00 0.868E+01 -.884E+02 -.213E+01 -.738E+01 0.357E+02 0.167E-01 0.150E-01 0.633E-02 0.456E+01 -.238E+02 -.614E+01 0.106E+02 0.530E+02 0.676E+01 -.152E+02 -.293E+02 -.536E+00 0.306E-01 -.306E-01 0.344E-01 -.456E+01 -.238E+02 0.614E+01 -.106E+02 0.530E+02 -.676E+01 0.152E+02 -.293E+02 0.536E+00 -.306E-01 -.306E-01 -.344E-01 -.456E+01 0.238E+02 0.614E+01 -.106E+02 -.530E+02 -.676E+01 0.152E+02 0.293E+02 0.536E+00 -.306E-01 0.306E-01 -.344E-01 0.456E+01 0.238E+02 -.614E+01 0.106E+02 -.530E+02 0.676E+01 -.152E+02 0.293E+02 -.536E+00 0.306E-01 0.306E-01 0.344E-01 0.114E+02 -.105E+02 -.146E+02 -.963E+01 0.120E+02 0.482E+02 -.179E+01 -.144E+01 -.337E+02 0.172E-01 -.114E-01 -.323E-01 -.114E+02 -.105E+02 0.146E+02 0.963E+01 0.120E+02 -.482E+02 0.179E+01 -.144E+01 0.337E+02 -.172E-01 -.114E-01 0.323E-01 -.114E+02 0.105E+02 0.146E+02 0.963E+01 -.120E+02 -.482E+02 0.179E+01 0.144E+01 0.337E+02 -.172E-01 0.114E-01 0.323E-01 0.114E+02 0.105E+02 -.146E+02 -.963E+01 -.120E+02 0.482E+02 -.179E+01 0.144E+01 -.337E+02 0.172E-01 0.114E-01 -.323E-01 -.300E+02 0.275E+01 -.462E+02 0.343E+02 -.467E+01 0.525E+02 -.433E+01 0.208E+01 -.620E+01 0.119E-02 -.692E-03 -.290E-02 0.300E+02 0.275E+01 0.462E+02 -.343E+02 -.467E+01 -.525E+02 0.433E+01 0.208E+01 0.620E+01 -.119E-02 -.692E-03 0.290E-02 0.300E+02 -.275E+01 0.462E+02 -.343E+02 0.467E+01 -.525E+02 0.433E+01 -.208E+01 0.620E+01 -.119E-02 0.692E-03 0.290E-02 -.300E+02 -.275E+01 -.462E+02 0.343E+02 0.467E+01 0.525E+02 -.433E+01 -.208E+01 -.620E+01 0.119E-02 0.692E-03 -.290E-02 0.235E+02 -.478E+02 -.804E+01 -.283E+02 0.537E+02 0.968E+01 0.483E+01 -.589E+01 -.155E+01 -.290E-02 0.327E-02 -.248E-02 -.235E+02 -.478E+02 0.804E+01 0.283E+02 0.537E+02 -.968E+01 -.483E+01 -.589E+01 0.155E+01 0.290E-02 0.327E-02 0.248E-02 -.235E+02 0.478E+02 0.804E+01 0.283E+02 -.537E+02 -.968E+01 -.483E+01 0.589E+01 0.155E+01 0.290E-02 -.327E-02 0.248E-02 0.235E+02 0.478E+02 -.804E+01 -.283E+02 -.537E+02 0.968E+01 0.483E+01 0.589E+01 -.155E+01 -.290E-02 -.327E-02 -.248E-02 0.267E+02 0.448E+02 0.662E+01 -.306E+02 -.513E+02 -.698E+01 0.393E+01 0.658E+01 0.421E+00 -.165E-02 -.477E-02 -.395E-02 -.267E+02 0.448E+02 -.662E+01 0.306E+02 -.513E+02 0.698E+01 -.393E+01 0.658E+01 -.421E+00 0.165E-02 -.477E-02 0.395E-02 -.267E+02 -.448E+02 -.662E+01 0.306E+02 0.513E+02 0.698E+01 -.393E+01 -.658E+01 -.421E+00 0.165E-02 0.477E-02 0.395E-02 0.267E+02 -.448E+02 0.662E+01 -.306E+02 0.513E+02 -.698E+01 0.393E+01 -.658E+01 0.421E+00 -.165E-02 0.477E-02 -.395E-02 -.378E+02 0.148E+02 -.347E+02 0.443E+02 -.159E+02 0.390E+02 -.660E+01 0.106E+01 -.425E+01 0.181E-02 -.886E-03 -.504E-02 0.378E+02 0.148E+02 0.347E+02 -.443E+02 -.159E+02 -.390E+02 0.660E+01 0.106E+01 0.425E+01 -.181E-02 -.886E-03 0.504E-02 0.378E+02 -.148E+02 0.347E+02 -.443E+02 0.159E+02 -.390E+02 0.660E+01 -.106E+01 0.425E+01 -.181E-02 0.886E-03 0.504E-02 -.378E+02 -.148E+02 -.347E+02 0.443E+02 0.159E+02 0.390E+02 -.660E+01 -.106E+01 -.425E+01 0.181E-02 0.886E-03 -.504E-02 0.216E+02 -.282E+02 -.434E+02 -.236E+02 0.333E+02 0.495E+02 0.202E+01 -.508E+01 -.600E+01 -.801E-03 0.205E-02 -.164E-02 -.216E+02 -.282E+02 0.434E+02 0.236E+02 0.333E+02 -.495E+02 -.202E+01 -.508E+01 0.600E+01 0.801E-03 0.205E-02 0.165E-02 -.216E+02 0.282E+02 0.434E+02 0.236E+02 -.333E+02 -.495E+02 -.202E+01 0.508E+01 0.600E+01 0.801E-03 -.205E-02 0.164E-02 0.216E+02 0.282E+02 -.434E+02 -.236E+02 -.333E+02 0.495E+02 0.202E+01 0.508E+01 -.600E+01 -.801E-03 -.205E-02 -.165E-02 0.543E+02 0.163E+02 0.271E+02 -.605E+02 -.177E+02 -.321E+02 0.616E+01 0.139E+01 0.506E+01 -.178E-02 -.189E-02 -.244E-02 -.543E+02 0.163E+02 -.271E+02 0.605E+02 -.177E+02 0.321E+02 -.616E+01 0.139E+01 -.506E+01 0.178E-02 -.189E-02 0.244E-02 -.543E+02 -.163E+02 -.271E+02 0.605E+02 0.177E+02 0.321E+02 -.616E+01 -.139E+01 -.506E+01 0.178E-02 0.189E-02 0.244E-02 0.543E+02 -.163E+02 0.271E+02 -.605E+02 0.177E+02 -.321E+02 0.616E+01 -.139E+01 0.506E+01 -.178E-02 0.189E-02 -.244E-02 0.332E+02 0.278E+02 -.386E+02 -.381E+02 -.308E+02 0.440E+02 0.484E+01 0.306E+01 -.540E+01 -.227E-02 -.920E-03 0.783E-02 -.332E+02 0.278E+02 0.386E+02 0.381E+02 -.308E+02 -.440E+02 -.484E+01 0.306E+01 0.540E+01 0.227E-02 -.920E-03 -.783E-02 -.332E+02 -.278E+02 0.386E+02 0.381E+02 0.308E+02 -.440E+02 -.484E+01 -.306E+01 0.540E+01 0.227E-02 0.920E-03 -.783E-02 0.332E+02 -.278E+02 -.386E+02 -.381E+02 0.308E+02 0.440E+02 0.484E+01 -.306E+01 -.540E+01 -.227E-02 0.920E-03 0.783E-02 -.228E+02 -.410E+02 -.180E+02 0.262E+02 0.468E+02 0.213E+02 -.352E+01 -.567E+01 -.331E+01 0.188E-02 0.117E-02 0.527E-02 0.228E+02 -.410E+02 0.180E+02 -.262E+02 0.468E+02 -.213E+02 0.352E+01 -.567E+01 0.331E+01 -.188E-02 0.117E-02 -.527E-02 0.228E+02 0.410E+02 0.180E+02 -.262E+02 -.468E+02 -.213E+02 0.352E+01 0.567E+01 0.331E+01 -.188E-02 -.117E-02 -.527E-02 -.228E+02 0.410E+02 -.180E+02 0.262E+02 -.468E+02 0.213E+02 -.352E+01 0.567E+01 -.331E+01 0.188E-02 -.117E-02 0.527E-02 -.134E+02 0.457E+02 -.229E+02 0.160E+02 -.518E+02 0.265E+02 -.282E+01 0.616E+01 -.359E+01 0.196E-02 -.207E-02 0.622E-02 0.134E+02 0.457E+02 0.229E+02 -.160E+02 -.518E+02 -.265E+02 0.282E+01 0.616E+01 0.359E+01 -.196E-02 -.207E-02 -.622E-02 0.134E+02 -.457E+02 0.229E+02 -.160E+02 0.518E+02 -.265E+02 0.282E+01 -.616E+01 0.359E+01 -.196E-02 0.207E-02 -.622E-02 -.134E+02 -.457E+02 -.229E+02 0.160E+02 0.518E+02 0.265E+02 -.282E+01 -.616E+01 -.359E+01 0.196E-02 0.207E-02 0.622E-02 0.603E+02 0.115E+02 0.200E+02 -.678E+02 -.131E+02 -.230E+02 0.739E+01 0.144E+01 0.296E+01 -.247E-02 -.152E-02 0.130E-02 -.603E+02 0.115E+02 -.200E+02 0.678E+02 -.131E+02 0.230E+02 -.739E+01 0.144E+01 -.296E+01 0.247E-02 -.152E-02 -.130E-02 -.603E+02 -.115E+02 -.200E+02 0.678E+02 0.131E+02 0.230E+02 -.739E+01 -.144E+01 -.296E+01 0.247E-02 0.152E-02 -.130E-02 0.603E+02 -.115E+02 0.200E+02 -.678E+02 0.131E+02 -.230E+02 0.739E+01 -.144E+01 0.296E+01 -.247E-02 0.152E-02 0.130E-02 0.835E+01 0.404E+02 0.367E+02 -.946E+01 -.472E+02 -.408E+02 0.109E+01 0.674E+01 0.407E+01 0.102E-03 -.439E-02 -.837E-02 -.835E+01 0.404E+02 -.367E+02 0.946E+01 -.472E+02 0.408E+02 -.109E+01 0.674E+01 -.407E+01 -.102E-03 -.439E-02 0.837E-02 -.835E+01 -.404E+02 -.367E+02 0.946E+01 0.472E+02 0.408E+02 -.109E+01 -.674E+01 -.407E+01 -.102E-03 0.439E-02 0.837E-02 0.835E+01 -.404E+02 0.367E+02 -.946E+01 0.472E+02 -.408E+02 0.109E+01 -.674E+01 0.407E+01 0.102E-03 0.439E-02 -.837E-02 0.629E+01 -.404E+02 0.380E+02 -.692E+01 0.469E+02 -.428E+02 0.613E+00 -.644E+01 0.467E+01 0.489E-03 0.250E-02 -.808E-02 -.629E+01 -.404E+02 -.380E+02 0.692E+01 0.469E+02 0.428E+02 -.613E+00 -.644E+01 -.467E+01 -.489E-03 0.250E-02 0.809E-02 -.629E+01 0.404E+02 -.380E+02 0.692E+01 -.469E+02 0.428E+02 -.613E+00 0.644E+01 -.467E+01 -.489E-03 -.250E-02 0.808E-02 0.629E+01 0.404E+02 0.380E+02 -.692E+01 -.469E+02 -.428E+02 0.613E+00 0.644E+01 0.467E+01 0.489E-03 -.250E-02 -.809E-02 ----------------------------------------------------------------------------------------------- 0.478E-10 0.308E-10 -.455E-10 -.231E-12 -.142E-13 -.924E-13 0.218E-13 0.711E-14 -.533E-14 0.200E-11 0.238E-11 0.114E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.90735 0.00000 11.98721 0.000000 0.000000 0.000000 4.05193 3.14322 5.97323 0.000000 0.178367 0.000000 7.15019 0.43563 17.94006 -0.000000 -0.178367 0.000000 8.24073 3.20095 2.91694 -0.065318 -0.057559 0.102036 9.87435 3.20095 8.98877 0.065318 -0.057559 -0.102036 2.96140 0.37790 20.99635 0.065318 0.057559 -0.102036 1.32777 0.37790 14.92452 -0.065318 0.057559 0.102036 2.23387 0.68655 3.26379 0.000955 0.020598 -0.136429 5.87000 0.68655 8.68267 -0.000955 0.020598 0.136429 8.96826 2.89230 20.64950 -0.000955 -0.020598 0.136429 5.33213 2.89230 15.23062 0.000955 -0.020598 -0.136429 9.26574 3.14664 3.99008 -0.016599 0.007915 -0.171505 8.84933 3.14664 7.91562 0.016599 0.007915 0.171505 1.93638 0.43221 19.92321 0.016599 -0.007915 0.171505 2.35279 0.43221 15.99766 -0.016599 -0.007915 -0.171505 8.87397 3.51623 1.58959 -0.040610 -0.024137 0.160794 9.24110 3.51623 10.31611 0.040610 -0.024137 -0.160794 2.32815 0.06262 22.32370 0.040610 0.024137 -0.160794 1.96102 0.06262 13.59718 -0.040610 0.024137 0.160794 7.54368 1.88272 2.80204 0.071364 0.023788 -0.033380 10.57140 1.88272 9.10366 -0.071364 0.023788 0.033380 3.65845 1.69613 21.11124 -0.071364 -0.023788 0.033380 0.63072 1.69613 14.80963 0.071364 -0.023788 -0.033380 10.74405 1.56739 1.06654 -0.003051 0.015065 -0.019554 7.37103 1.56739 10.83916 0.003051 0.015065 0.019554 0.45807 2.01146 22.84675 0.003051 -0.015065 0.019554 3.83110 2.01146 13.07412 -0.003051 -0.015065 -0.019554 5.10933 2.35064 1.62215 -0.049161 -0.033960 0.026960 2.99453 2.35064 10.32431 0.049161 -0.033960 -0.026960 6.09279 1.22820 22.29114 0.049161 0.033960 -0.026960 8.20759 1.22820 13.58898 -0.049161 0.033960 0.026960 8.05452 0.36645 0.48926 -0.136826 -0.001423 -0.140301 0.04935 0.36645 11.45720 0.136826 -0.001423 0.140301 -1.85800 -0.36645 23.44440 0.136826 0.001423 0.140301 6.14717 -0.36645 12.47647 -0.136826 0.001423 -0.140301 7.73825 1.08659 6.66623 0.126724 -0.149604 0.040623 10.37683 1.08659 5.23948 -0.126724 -0.149604 -0.040623 3.46388 2.49226 17.24706 -0.126724 0.149604 -0.040623 0.82529 2.49226 18.67381 0.126724 0.149604 0.040623 2.77389 1.75497 6.74541 0.001761 -0.085375 0.123887 5.32998 1.75497 5.20104 -0.001761 -0.085375 -0.123887 8.42823 1.82388 17.16788 -0.001761 0.085375 -0.123887 5.87215 1.82388 18.71224 0.001761 0.085375 0.123887 12.88328 3.15579 4.26897 -0.018368 0.013864 -0.090998 5.23179 3.15579 7.63673 0.018368 0.013864 0.090998 -1.68116 0.42306 19.64432 0.018368 -0.013864 0.090998 5.97033 0.42306 16.27656 -0.018368 -0.013864 -0.090998 1.26323 1.31837 1.90263 -0.068236 0.129140 0.019922 6.84063 1.31837 10.04382 0.068236 0.129140 -0.019922 -0.07232 2.26048 22.05141 0.068236 -0.129140 -0.019922 4.36149 2.26048 13.86947 -0.068236 -0.129140 0.019922 10.13294 2.31160 1.29185 0.065799 -0.034719 0.061221 7.98214 2.31160 10.61385 -0.065799 -0.034719 -0.061221 1.06918 1.26725 22.62144 -0.065799 0.034719 -0.061221 3.21999 1.26725 13.29943 0.065799 0.034719 0.061221 4.62074 1.48880 1.58005 0.064705 0.069218 0.018801 3.48312 1.48880 10.36641 -0.064705 0.069218 -0.018801 6.58138 2.09004 22.33324 -0.064705 -0.069218 -0.018801 7.71900 2.09004 13.54688 0.064705 -0.069218 0.018801 5.93026 2.19978 2.14460 -0.028912 -0.120460 0.012589 2.17360 2.19978 9.80185 0.028912 -0.120460 -0.012589 5.27186 1.37907 21.76869 0.028912 0.120460 -0.012589 9.02852 1.37907 14.11144 -0.028912 0.120460 0.012589 7.79041 0.98485 1.20222 -0.053007 0.029815 0.098376 0.31346 0.98485 10.74424 0.053007 0.029815 -0.098376 3.41172 2.59400 22.71107 0.053007 -0.029815 -0.098376 10.88867 2.59400 13.16905 -0.053007 -0.029815 0.098376 7.29519 0.21758 -0.11653 0.016070 0.028138 0.044636 0.80867 0.21758 12.06299 -0.016070 0.028138 -0.044636 7.72163 3.36127 0.05541 -0.016070 -0.028138 -0.044636 10.39345 3.36127 11.85030 0.016070 -0.028138 0.044636 7.13796 0.71189 7.35835 -0.041696 0.042344 -0.004459 0.96591 0.71189 4.58811 0.041696 0.042344 0.004459 4.06416 2.86696 16.55494 0.041696 -0.042344 0.004459 10.23622 2.86696 19.32518 -0.041696 -0.042344 -0.004459 8.20344 1.83985 7.12865 -0.090025 0.068401 -0.036596 9.91163 1.83985 4.77706 0.090025 0.068401 0.036596 2.99868 1.73900 16.78464 0.090025 -0.068401 0.036596 1.29049 1.73900 19.13623 -0.090025 -0.068401 -0.036596 3.12284 0.94695 7.20535 -0.129303 0.072488 -0.056001 4.98103 0.94695 4.74111 0.129303 0.072488 0.056001 8.07929 2.63190 16.70794 0.129303 -0.072488 0.056001 6.22110 2.63190 19.17218 -0.129303 -0.072488 -0.056001 1.87947 1.56015 6.38928 -0.032622 -0.079340 -0.076703 6.22439 1.56015 5.55718 0.032622 -0.079340 0.076703 -0.68856 2.01870 17.56476 0.032622 0.079340 0.076703 4.97773 2.01870 18.35611 -0.032622 0.079340 -0.076703 2.73848 2.33198 3.78635 -0.006890 -0.010959 -0.026156 5.36538 2.33198 8.16010 0.006890 -0.010959 0.026156 -1.54757 1.24687 20.16769 0.006890 0.010959 0.026156 5.83674 1.24687 15.75319 -0.006890 0.010959 -0.026156 7.80356 0.35899 3.69594 -0.002834 0.050983 -0.054401 0.30031 0.35899 8.25052 0.002834 0.050983 0.054401 3.39857 3.21986 20.21735 0.002834 -0.050983 0.054401 10.90182 3.21986 15.66277 -0.002834 -0.050983 -0.054401 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4616641302 eV energy without entropy= -511.4616641302 energy(sigma->0) = -511.46166413 d Force = 0.3055469E-02[-0.223E-03, 0.633E-02] d Energy = 0.3252804E-02-0.197E-03 d Force = 0.7510055E+01[ 0.748E+01, 0.754E+01] d Ewald = 0.1069034E+02-0.318E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1050054E-01 (-0.7125749E-01) number of electron 319.9999963 magnetization augmentation part 24.4897023 magnetization free energy = -0.505670246702E+03 energy without entropy= -0.505670246702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4225733E-03 (-0.1449809E-02) number of electron 319.9999963 magnetization augmentation part 24.5063426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 1.1651 free energy = -0.505669824129E+03 energy without entropy= -0.505669824129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2107899E-03 (-0.1105623E-03) number of electron 319.9999963 magnetization augmentation part 24.5063426 magnetization free energy = -0.505669613339E+03 energy without entropy= -0.505669613339E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9003 2 -38.9003 3 -39.2084 4 -39.2084 5 -95.7379 6 -95.7379 7 -95.7379 8 -95.7379 9 -75.4057 10 -75.4057 11 -75.4057 12 -75.4057 13 -75.3472 14 -75.3472 15 -75.3472 16 -75.3472 17 -75.3597 18 -75.3597 19 -75.3597 20 -75.3597 21 -75.3734 22 -75.3735 23 -75.3734 24 -75.3735 25 -75.3064 26 -75.3064 27 -75.3064 28 -75.3064 29 -75.1248 30 -75.1248 31 -75.1248 32 -75.1248 33 -75.4020 34 -75.4020 35 -75.4020 36 -75.4020 37 -75.6768 38 -75.6768 39 -75.6768 40 -75.6768 41 -75.3728 42 -75.3728 43 -75.3728 44 -75.3728 45 -75.4572 46 -75.4572 47 -75.4572 48 -75.4572 49 -38.8809 50 -38.8810 51 -38.8809 52 -38.8810 53 -38.8385 54 -38.8384 55 -38.8385 56 -38.8384 57 -38.5911 58 -38.5912 59 -38.5911 60 -38.5912 61 -38.7653 62 -38.7654 63 -38.7653 64 -38.7654 65 -39.0517 66 -39.0517 67 -39.0517 68 -39.0517 69 -39.0213 70 -39.0213 71 -39.0213 72 -39.0213 73 -39.1483 74 -39.1483 75 -39.1483 76 -39.1483 77 -38.8754 78 -38.8755 79 -38.8754 80 -38.8755 81 -38.7404 82 -38.7403 83 -38.7404 84 -38.7403 85 -38.9838 86 -38.9837 87 -38.9838 88 -38.9837 89 -38.9932 90 -38.9932 91 -38.9932 92 -38.9932 93 -38.9780 94 -38.9780 95 -38.9780 96 -38.9780 E-fermi : -1.2926 XC(G=0): -8.3351 alpha+bet : -6.7899 Fermi energy: -1.2925969386 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1037 2.00000 2 -24.1025 2.00000 3 -24.1014 2.00000 4 -24.1002 2.00000 5 -20.5965 2.00000 6 -20.5860 2.00000 7 -20.4258 2.00000 8 -20.3640 2.00000 9 -20.3393 2.00000 10 -20.2831 2.00000 11 -20.1930 2.00000 12 -20.1880 2.00000 13 -20.1650 2.00000 14 -20.1570 2.00000 15 -20.1410 2.00000 16 -20.1346 2.00000 17 -20.0727 2.00000 18 -20.0719 2.00000 19 -20.0713 2.00000 20 -20.0311 2.00000 21 -20.0174 2.00000 22 -19.9881 2.00000 23 -19.9871 2.00000 24 -19.9737 2.00000 25 -19.9533 2.00000 26 -19.9249 2.00000 27 -19.8674 2.00000 28 -19.8496 2.00000 29 -19.7953 2.00000 30 -19.7949 2.00000 31 -19.7841 2.00000 32 -19.7737 2.00000 33 -19.7368 2.00000 34 -19.7253 2.00000 35 -19.7200 2.00000 36 -19.7195 2.00000 37 -19.6631 2.00000 38 -19.6494 2.00000 39 -19.6466 2.00000 40 -19.6268 2.00000 41 -10.0210 2.00000 42 -9.9831 2.00000 43 -9.9685 2.00000 44 -9.9286 2.00000 45 -8.7701 2.00000 46 -8.7464 2.00000 47 -8.6664 2.00000 48 -8.6125 2.00000 49 -8.6082 2.00000 50 -8.5901 2.00000 51 -8.5559 2.00000 52 -8.5302 2.00000 53 -8.4250 2.00000 54 -8.4237 2.00000 55 -8.4121 2.00000 56 -8.3637 2.00000 57 -8.3347 2.00000 58 -8.3320 2.00000 59 -8.2521 2.00000 60 -8.2032 2.00000 61 -8.0358 2.00000 62 -8.0327 2.00000 63 -8.0234 2.00000 64 -7.9803 2.00000 65 -7.9221 2.00000 66 -7.9073 2.00000 67 -7.8818 2.00000 68 -7.8677 2.00000 69 -7.2323 2.00000 70 -7.2184 2.00000 71 -7.1840 2.00000 72 -7.1822 2.00000 73 -7.0393 2.00000 74 -6.9717 2.00000 75 -6.8343 2.00000 76 -6.7426 2.00000 77 -6.6211 2.00000 78 -6.6056 2.00000 79 -6.4803 2.00000 80 -6.4668 2.00000 81 -5.9891 2.00000 82 -5.9667 2.00000 83 -5.9632 2.00000 84 -5.9197 2.00000 85 -5.4502 2.00000 86 -5.4269 2.00000 87 -5.2918 2.00000 88 -5.2649 2.00000 89 -5.1145 2.00000 90 -5.1019 2.00000 91 -4.9088 2.00000 92 -4.8320 2.00000 93 -4.8129 2.00000 94 -4.8122 2.00000 95 -4.7611 2.00000 96 -4.7432 2.00000 97 -4.6500 2.00000 98 -4.6475 2.00000 99 -4.5822 2.00000 100 -4.4530 2.00000 101 -4.4470 2.00000 102 -4.4070 2.00000 103 -4.3316 2.00000 104 -4.2955 2.00000 105 -3.8804 2.00000 106 -3.8212 2.00000 107 -3.7974 2.00000 108 -3.7783 2.00000 109 -3.7699 2.00000 110 -3.7388 2.00000 111 -3.7227 2.00000 112 -3.7224 2.00000 113 -3.6145 2.00000 114 -3.6000 2.00000 115 -3.5652 2.00000 116 -3.4976 2.00000 117 -3.4524 2.00000 118 -3.4331 2.00000 119 -3.4296 2.00000 120 -3.4184 2.00000 121 -3.3894 2.00000 122 -3.3801 2.00000 123 -3.3677 2.00000 124 -3.3573 2.00000 125 -3.1451 2.00000 126 -3.1343 2.00000 127 -3.0758 2.00000 128 -3.0750 2.00000 129 -2.8670 2.00000 130 -2.8644 2.00000 131 -2.4322 2.00000 132 -2.4314 2.00000 133 -2.4080 2.00000 134 -2.3991 2.00000 135 -2.3989 2.00000 136 -2.3951 2.00000 137 -2.2819 2.00000 138 -2.2334 2.00000 139 -2.1946 2.00000 140 -2.1848 2.00000 141 -2.1781 2.00000 142 -2.1033 2.00000 143 -2.0946 2.00000 144 -2.0377 2.00000 145 -1.8825 2.00000 146 -1.8682 2.00000 147 -1.8497 2.00000 148 -1.8074 2.00000 149 -1.7680 2.00000 150 -1.7633 2.00000 151 -1.7578 2.00000 152 -1.7434 2.00000 153 -1.7381 2.00000 154 -1.7377 2.00000 155 -1.7337 2.00000 156 -1.7153 2.00000 157 -1.6993 2.00000 158 -1.6422 2.00000 159 -1.5704 2.00000 160 -1.5494 2.00000 161 3.8545 0.00000 162 4.2992 0.00000 163 4.3229 0.00000 164 5.1756 0.00000 165 5.7191 0.00000 166 6.3735 0.00000 167 6.8045 0.00000 168 6.8324 0.00000 169 6.8836 0.00000 170 7.0333 0.00000 171 7.0762 0.00000 172 7.1665 0.00000 173 7.1868 0.00000 174 7.1902 0.00000 175 7.2723 0.00000 176 7.2785 0.00000 177 7.3800 0.00000 178 7.4414 0.00000 179 7.5675 0.00000 180 7.7571 0.00000 181 7.7683 0.00000 182 7.8819 0.00000 183 7.9255 0.00000 184 7.9838 0.00000 185 8.1248 0.00000 186 8.1265 0.00000 187 8.2109 0.00000 188 8.3204 0.00000 189 8.4525 0.00000 190 8.5007 0.00000 191 8.5634 0.00000 192 8.6253 0.00000 193 8.6500 0.00000 194 8.7031 0.00000 195 8.9658 0.00000 196 8.9660 0.00000 197 8.9898 0.00000 198 9.1336 0.00000 199 9.1509 0.00000 200 9.1587 0.00000 201 9.1832 0.00000 202 9.3147 0.00000 203 9.3520 0.00000 204 9.4965 0.00000 205 9.5319 0.00000 206 9.5679 0.00000 207 9.6090 0.00000 208 9.6465 0.00000 209 9.7530 0.00000 210 9.7595 0.00000 211 9.7602 0.00000 212 9.7874 0.00000 213 10.1600 0.00000 214 10.1879 0.00000 215 10.2798 0.00000 216 10.3026 0.00000 217 10.3228 0.00000 218 10.4240 0.00000 219 10.4351 0.00000 220 10.5588 0.00000 221 10.5943 0.00000 222 10.6191 0.00000 223 10.6736 0.00000 224 10.7676 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0981 2.00000 2 -24.0973 2.00000 3 -24.0964 2.00000 4 -24.0951 2.00000 5 -20.5654 2.00000 6 -20.5629 2.00000 7 -20.4372 2.00000 8 -20.4138 2.00000 9 -20.3494 2.00000 10 -20.3253 2.00000 11 -20.2792 2.00000 12 -20.2558 2.00000 13 -20.2299 2.00000 14 -20.1779 2.00000 15 -20.1551 2.00000 16 -20.1302 2.00000 17 -20.1198 2.00000 18 -20.0911 2.00000 19 -20.0772 2.00000 20 -20.0571 2.00000 21 -20.0522 2.00000 22 -20.0453 2.00000 23 -20.0159 2.00000 24 -19.9569 2.00000 25 -19.9366 2.00000 26 -19.9194 2.00000 27 -19.9067 2.00000 28 -19.8741 2.00000 29 -19.7832 2.00000 30 -19.7729 2.00000 31 -19.7519 2.00000 32 -19.7413 2.00000 33 -19.7250 2.00000 34 -19.7056 2.00000 35 -19.6805 2.00000 36 -19.6759 2.00000 37 -19.6106 2.00000 38 -19.5728 2.00000 39 -19.5348 2.00000 40 -19.5107 2.00000 41 -10.2259 2.00000 42 -10.1780 2.00000 43 -10.1453 2.00000 44 -10.0872 2.00000 45 -8.7409 2.00000 46 -8.7148 2.00000 47 -8.6068 2.00000 48 -8.5873 2.00000 49 -8.5529 2.00000 50 -8.4886 2.00000 51 -8.4454 2.00000 52 -8.4129 2.00000 53 -8.3842 2.00000 54 -8.3609 2.00000 55 -8.3266 2.00000 56 -8.3017 2.00000 57 -8.2469 2.00000 58 -8.2288 2.00000 59 -8.2096 2.00000 60 -8.1466 2.00000 61 -8.1344 2.00000 62 -8.1113 2.00000 63 -8.0674 2.00000 64 -7.9916 2.00000 65 -7.9693 2.00000 66 -7.9065 2.00000 67 -7.8377 2.00000 68 -7.7568 2.00000 69 -7.1214 2.00000 70 -7.1082 2.00000 71 -6.9825 2.00000 72 -6.9739 2.00000 73 -6.8982 2.00000 74 -6.8906 2.00000 75 -6.7988 2.00000 76 -6.7801 2.00000 77 -6.6598 2.00000 78 -6.6257 2.00000 79 -6.5228 2.00000 80 -6.5170 2.00000 81 -6.1615 2.00000 82 -6.1590 2.00000 83 -6.0162 2.00000 84 -6.0155 2.00000 85 -5.4114 2.00000 86 -5.3985 2.00000 87 -5.2763 2.00000 88 -5.1493 2.00000 89 -5.0704 2.00000 90 -5.0512 2.00000 91 -4.9688 2.00000 92 -4.9339 2.00000 93 -4.8818 2.00000 94 -4.8259 2.00000 95 -4.6985 2.00000 96 -4.6874 2.00000 97 -4.6709 2.00000 98 -4.6082 2.00000 99 -4.6000 2.00000 100 -4.5652 2.00000 101 -4.5130 2.00000 102 -4.4626 2.00000 103 -4.4311 2.00000 104 -4.3947 2.00000 105 -3.9991 2.00000 106 -3.9718 2.00000 107 -3.8779 2.00000 108 -3.8458 2.00000 109 -3.8220 2.00000 110 -3.7868 2.00000 111 -3.7338 2.00000 112 -3.7145 2.00000 113 -3.6754 2.00000 114 -3.5781 2.00000 115 -3.5649 2.00000 116 -3.5438 2.00000 117 -3.5037 2.00000 118 -3.4724 2.00000 119 -3.4579 2.00000 120 -3.4391 2.00000 121 -3.4101 2.00000 122 -3.3843 2.00000 123 -3.3487 2.00000 124 -3.3225 2.00000 125 -3.1605 2.00000 126 -3.1560 2.00000 127 -2.8966 2.00000 128 -2.8810 2.00000 129 -2.7667 2.00000 130 -2.7635 2.00000 131 -2.5186 2.00000 132 -2.4830 2.00000 133 -2.4678 2.00000 134 -2.4240 2.00000 135 -2.3758 2.00000 136 -2.3413 2.00000 137 -2.3222 2.00000 138 -2.2966 2.00000 139 -2.2762 2.00000 140 -2.2119 2.00000 141 -2.1589 2.00000 142 -2.1546 2.00000 143 -2.0809 2.00000 144 -2.0491 2.00000 145 -1.9624 2.00000 146 -1.9172 2.00000 147 -1.8587 2.00000 148 -1.8385 2.00000 149 -1.7954 2.00000 150 -1.7814 2.00000 151 -1.7655 2.00000 152 -1.7549 2.00000 153 -1.7481 2.00000 154 -1.7268 2.00000 155 -1.7215 2.00000 156 -1.6952 2.00000 157 -1.6536 2.00000 158 -1.6384 2.00000 159 -1.6024 2.00000 160 -1.5192 2.00000 161 4.6600 0.00000 162 4.9258 0.00000 163 5.1039 0.00000 164 5.6858 0.00000 165 6.1279 0.00000 166 6.2967 0.00000 167 6.4483 0.00000 168 6.4768 0.00000 169 6.8446 0.00000 170 6.8669 0.00000 171 6.8758 0.00000 172 6.9938 0.00000 173 7.1255 0.00000 174 7.1748 0.00000 175 7.3149 0.00000 176 7.4057 0.00000 177 7.4112 0.00000 178 7.4694 0.00000 179 7.5254 0.00000 180 7.5589 0.00000 181 7.6143 0.00000 182 7.6512 0.00000 183 7.8025 0.00000 184 7.8885 0.00000 185 7.9176 0.00000 186 7.9708 0.00000 187 8.0156 0.00000 188 8.0559 0.00000 189 8.1809 0.00000 190 8.2696 0.00000 191 8.3115 0.00000 192 8.4024 0.00000 193 8.4627 0.00000 194 8.5815 0.00000 195 8.7107 0.00000 196 8.8038 0.00000 197 8.8557 0.00000 198 8.9178 0.00000 199 9.0308 0.00000 200 9.0933 0.00000 201 9.2876 0.00000 202 9.3148 0.00000 203 9.3549 0.00000 204 9.3859 0.00000 205 9.5211 0.00000 206 9.6125 0.00000 207 9.6475 0.00000 208 9.7126 0.00000 209 9.8229 0.00000 210 9.9117 0.00000 211 10.0225 0.00000 212 10.1382 0.00000 213 10.1503 0.00000 214 10.2456 0.00000 215 10.2800 0.00000 216 10.3471 0.00000 217 10.4310 0.00000 218 10.4583 0.00000 219 10.5656 0.00000 220 10.5897 0.00000 221 10.6536 0.00000 222 10.7131 0.00000 223 10.7313 0.00000 224 10.8474 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.0962 2.00000 2 -24.0953 2.00000 3 -24.0947 2.00000 4 -24.0938 2.00000 5 -20.5459 2.00000 6 -20.5425 2.00000 7 -20.4486 2.00000 8 -20.4436 2.00000 9 -20.3622 2.00000 10 -20.3470 2.00000 11 -20.2930 2.00000 12 -20.2736 2.00000 13 -20.1980 2.00000 14 -20.1934 2.00000 15 -20.1912 2.00000 16 -20.1457 2.00000 17 -20.1178 2.00000 18 -20.1034 2.00000 19 -20.1023 2.00000 20 -20.0670 2.00000 21 -20.0599 2.00000 22 -20.0554 2.00000 23 -20.0102 2.00000 24 -20.0070 2.00000 25 -19.9294 2.00000 26 -19.9042 2.00000 27 -19.8691 2.00000 28 -19.8593 2.00000 29 -19.7926 2.00000 30 -19.7640 2.00000 31 -19.7422 2.00000 32 -19.7179 2.00000 33 -19.7126 2.00000 34 -19.6983 2.00000 35 -19.6968 2.00000 36 -19.6903 2.00000 37 -19.5359 2.00000 38 -19.5350 2.00000 39 -19.5193 2.00000 40 -19.5189 2.00000 41 -10.2413 2.00000 42 -10.2368 2.00000 43 -10.1857 2.00000 44 -10.1803 2.00000 45 -8.7170 2.00000 46 -8.6629 2.00000 47 -8.6369 2.00000 48 -8.5377 2.00000 49 -8.5271 2.00000 50 -8.5049 2.00000 51 -8.4840 2.00000 52 -8.4237 2.00000 53 -8.4082 2.00000 54 -8.3849 2.00000 55 -8.3357 2.00000 56 -8.2807 2.00000 57 -8.2477 2.00000 58 -8.2210 2.00000 59 -8.2200 2.00000 60 -8.1893 2.00000 61 -8.1238 2.00000 62 -8.1034 2.00000 63 -8.0501 2.00000 64 -8.0091 2.00000 65 -7.7633 2.00000 66 -7.7595 2.00000 67 -7.6902 2.00000 68 -7.6863 2.00000 69 -7.1973 2.00000 70 -7.1836 2.00000 71 -7.1018 2.00000 72 -7.0727 2.00000 73 -6.8149 2.00000 74 -6.7955 2.00000 75 -6.7669 2.00000 76 -6.7132 2.00000 77 -6.6807 2.00000 78 -6.5840 2.00000 79 -6.5109 2.00000 80 -6.4753 2.00000 81 -6.2054 2.00000 82 -6.2034 2.00000 83 -6.0395 2.00000 84 -6.0351 2.00000 85 -5.3841 2.00000 86 -5.3816 2.00000 87 -5.2785 2.00000 88 -5.2627 2.00000 89 -5.0564 2.00000 90 -5.0397 2.00000 91 -5.0085 2.00000 92 -4.8974 2.00000 93 -4.8950 2.00000 94 -4.8666 2.00000 95 -4.7889 2.00000 96 -4.6970 2.00000 97 -4.6372 2.00000 98 -4.6039 2.00000 99 -4.5790 2.00000 100 -4.5256 2.00000 101 -4.5070 2.00000 102 -4.4866 2.00000 103 -4.3934 2.00000 104 -4.3806 2.00000 105 -4.0708 2.00000 106 -4.0058 2.00000 107 -3.9623 2.00000 108 -3.8454 2.00000 109 -3.8375 2.00000 110 -3.8118 2.00000 111 -3.7608 2.00000 112 -3.7407 2.00000 113 -3.7167 2.00000 114 -3.6133 2.00000 115 -3.5814 2.00000 116 -3.5254 2.00000 117 -3.5159 2.00000 118 -3.4792 2.00000 119 -3.4445 2.00000 120 -3.4264 2.00000 121 -3.4060 2.00000 122 -3.3741 2.00000 123 -3.3347 2.00000 124 -3.3183 2.00000 125 -3.0919 2.00000 126 -3.0776 2.00000 127 -2.9385 2.00000 128 -2.9199 2.00000 129 -2.7411 2.00000 130 -2.7388 2.00000 131 -2.5258 2.00000 132 -2.5021 2.00000 133 -2.4892 2.00000 134 -2.4669 2.00000 135 -2.3292 2.00000 136 -2.3266 2.00000 137 -2.3256 2.00000 138 -2.2991 2.00000 139 -2.2238 2.00000 140 -2.2108 2.00000 141 -2.1681 2.00000 142 -2.1589 2.00000 143 -2.0975 2.00000 144 -2.0584 2.00000 145 -2.0107 2.00000 146 -1.9778 2.00000 147 -1.8840 2.00000 148 -1.8255 2.00000 149 -1.8221 2.00000 150 -1.7863 2.00000 151 -1.7633 2.00000 152 -1.7614 2.00000 153 -1.7480 2.00000 154 -1.7204 2.00000 155 -1.7078 2.00000 156 -1.6880 2.00000 157 -1.6269 2.00000 158 -1.6049 2.00000 159 -1.5806 2.00000 160 -1.5705 2.00000 161 4.9896 0.00000 162 5.3241 0.00000 163 5.3273 0.00000 164 6.0101 0.00000 165 6.2907 0.00000 166 6.4082 0.00000 167 6.5469 0.00000 168 6.5533 0.00000 169 6.7795 0.00000 170 6.8778 0.00000 171 6.8846 0.00000 172 6.9414 0.00000 173 6.9448 0.00000 174 7.0157 0.00000 175 7.1840 0.00000 176 7.2061 0.00000 177 7.3251 0.00000 178 7.3618 0.00000 179 7.4448 0.00000 180 7.4688 0.00000 181 7.5719 0.00000 182 7.5772 0.00000 183 7.5981 0.00000 184 7.6966 0.00000 185 7.7612 0.00000 186 7.8276 0.00000 187 7.8471 0.00000 188 7.8817 0.00000 189 7.9537 0.00000 190 8.0521 0.00000 191 8.3192 0.00000 192 8.3261 0.00000 193 8.4667 0.00000 194 8.4979 0.00000 195 8.6242 0.00000 196 8.6978 0.00000 197 8.7757 0.00000 198 8.9395 0.00000 199 8.9938 0.00000 200 9.2911 0.00000 201 9.4267 0.00000 202 9.4553 0.00000 203 9.5127 0.00000 204 9.5420 0.00000 205 9.6394 0.00000 206 9.6911 0.00000 207 9.8603 0.00000 208 9.8794 0.00000 209 9.9518 0.00000 210 10.0320 0.00000 211 10.0402 0.00000 212 10.1804 0.00000 213 10.2490 0.00000 214 10.2574 0.00000 215 10.2985 0.00000 216 10.3266 0.00000 217 10.5007 0.00000 218 10.5340 0.00000 219 10.6118 0.00000 220 10.6574 0.00000 221 10.6805 0.00000 222 10.7374 0.00000 223 10.7544 0.00000 224 10.8431 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1000 2.00000 2 -24.0992 2.00000 3 -24.0980 2.00000 4 -24.0970 2.00000 5 -20.5754 2.00000 6 -20.5729 2.00000 7 -20.4195 2.00000 8 -20.3947 2.00000 9 -20.3549 2.00000 10 -20.3147 2.00000 11 -20.2409 2.00000 12 -20.2224 2.00000 13 -20.2193 2.00000 14 -20.1751 2.00000 15 -20.1364 2.00000 16 -20.1247 2.00000 17 -20.1067 2.00000 18 -20.0821 2.00000 19 -20.0797 2.00000 20 -20.0457 2.00000 21 -20.0364 2.00000 22 -20.0224 2.00000 23 -20.0007 2.00000 24 -19.9648 2.00000 25 -19.9399 2.00000 26 -19.9332 2.00000 27 -19.8989 2.00000 28 -19.8854 2.00000 29 -19.7965 2.00000 30 -19.7848 2.00000 31 -19.7656 2.00000 32 -19.7402 2.00000 33 -19.7320 2.00000 34 -19.7127 2.00000 35 -19.7000 2.00000 36 -19.6839 2.00000 37 -19.6224 2.00000 38 -19.6061 2.00000 39 -19.5754 2.00000 40 -19.5457 2.00000 41 -10.1443 2.00000 42 -10.0964 2.00000 43 -10.0749 2.00000 44 -10.0203 2.00000 45 -8.7433 2.00000 46 -8.7242 2.00000 47 -8.6165 2.00000 48 -8.6058 2.00000 49 -8.5706 2.00000 50 -8.5170 2.00000 51 -8.4806 2.00000 52 -8.4501 2.00000 53 -8.4054 2.00000 54 -8.3975 2.00000 55 -8.3644 2.00000 56 -8.3093 2.00000 57 -8.2675 2.00000 58 -8.2492 2.00000 59 -8.2376 2.00000 60 -8.1796 2.00000 61 -8.1056 2.00000 62 -8.0817 2.00000 63 -8.0127 2.00000 64 -7.9823 2.00000 65 -7.9295 2.00000 66 -7.8738 2.00000 67 -7.8694 2.00000 68 -7.8443 2.00000 69 -7.2253 2.00000 70 -7.1594 2.00000 71 -7.0461 2.00000 72 -6.9946 2.00000 73 -6.9847 2.00000 74 -6.9426 2.00000 75 -6.7975 2.00000 76 -6.7263 2.00000 77 -6.6889 2.00000 78 -6.6685 2.00000 79 -6.5752 2.00000 80 -6.5370 2.00000 81 -6.0735 2.00000 82 -6.0616 2.00000 83 -5.9892 2.00000 84 -5.9770 2.00000 85 -5.4079 2.00000 86 -5.3734 2.00000 87 -5.2075 2.00000 88 -5.2011 2.00000 89 -5.1475 2.00000 90 -5.0800 2.00000 91 -4.9296 2.00000 92 -4.9159 2.00000 93 -4.8561 2.00000 94 -4.8360 2.00000 95 -4.7704 2.00000 96 -4.7354 2.00000 97 -4.7128 2.00000 98 -4.6320 2.00000 99 -4.5891 2.00000 100 -4.5436 2.00000 101 -4.4966 2.00000 102 -4.4808 2.00000 103 -4.3623 2.00000 104 -4.3496 2.00000 105 -3.9206 2.00000 106 -3.8652 2.00000 107 -3.8346 2.00000 108 -3.8015 2.00000 109 -3.7858 2.00000 110 -3.7531 2.00000 111 -3.7227 2.00000 112 -3.7006 2.00000 113 -3.6498 2.00000 114 -3.6227 2.00000 115 -3.5558 2.00000 116 -3.5094 2.00000 117 -3.4734 2.00000 118 -3.4550 2.00000 119 -3.4390 2.00000 120 -3.4218 2.00000 121 -3.3971 2.00000 122 -3.3932 2.00000 123 -3.3510 2.00000 124 -3.3415 2.00000 125 -3.1585 2.00000 126 -3.1518 2.00000 127 -2.9537 2.00000 128 -2.9444 2.00000 129 -2.8041 2.00000 130 -2.7910 2.00000 131 -2.4841 2.00000 132 -2.4686 2.00000 133 -2.4281 2.00000 134 -2.4063 2.00000 135 -2.4003 2.00000 136 -2.3547 2.00000 137 -2.3215 2.00000 138 -2.2835 2.00000 139 -2.2606 2.00000 140 -2.2108 2.00000 141 -2.1487 2.00000 142 -2.1399 2.00000 143 -2.0707 2.00000 144 -2.0513 2.00000 145 -1.9433 2.00000 146 -1.8933 2.00000 147 -1.8545 2.00000 148 -1.8131 2.00000 149 -1.7826 2.00000 150 -1.7714 2.00000 151 -1.7585 2.00000 152 -1.7481 2.00000 153 -1.7461 2.00000 154 -1.7239 2.00000 155 -1.7091 2.00000 156 -1.6950 2.00000 157 -1.6882 2.00000 158 -1.6582 2.00000 159 -1.5970 2.00000 160 -1.5393 2.00000 161 4.2952 0.00000 162 4.5867 0.00000 163 4.7908 0.00000 164 5.4100 0.00000 165 5.9548 0.00000 166 6.3977 0.00000 167 6.6374 0.00000 168 6.7465 0.00000 169 6.9047 0.00000 170 6.9106 0.00000 171 6.9915 0.00000 172 7.0606 0.00000 173 7.1264 0.00000 174 7.2358 0.00000 175 7.2921 0.00000 176 7.3327 0.00000 177 7.3791 0.00000 178 7.4089 0.00000 179 7.5350 0.00000 180 7.6149 0.00000 181 7.7649 0.00000 182 7.7837 0.00000 183 7.8797 0.00000 184 7.9031 0.00000 185 7.9684 0.00000 186 8.0074 0.00000 187 8.0943 0.00000 188 8.2005 0.00000 189 8.2854 0.00000 190 8.3564 0.00000 191 8.4085 0.00000 192 8.4823 0.00000 193 8.5676 0.00000 194 8.6890 0.00000 195 8.7241 0.00000 196 8.7757 0.00000 197 8.8016 0.00000 198 8.9072 0.00000 199 8.9868 0.00000 200 9.1175 0.00000 201 9.2008 0.00000 202 9.2441 0.00000 203 9.3351 0.00000 204 9.4467 0.00000 205 9.4596 0.00000 206 9.5772 0.00000 207 9.6398 0.00000 208 9.6902 0.00000 209 9.7466 0.00000 210 9.8480 0.00000 211 9.9576 0.00000 212 10.0171 0.00000 213 10.1610 0.00000 214 10.2018 0.00000 215 10.2948 0.00000 216 10.3003 0.00000 217 10.4484 0.00000 218 10.4884 0.00000 219 10.5084 0.00000 220 10.5837 0.00000 221 10.6146 0.00000 222 10.6364 0.00000 223 10.7414 0.00000 224 10.8336 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.0950 2.00000 2 -24.0946 2.00000 3 -24.0935 2.00000 4 -24.0928 2.00000 5 -20.5498 2.00000 6 -20.5495 2.00000 7 -20.4505 2.00000 8 -20.4467 2.00000 9 -20.3338 2.00000 10 -20.3162 2.00000 11 -20.2791 2.00000 12 -20.2513 2.00000 13 -20.2306 2.00000 14 -20.1982 2.00000 15 -20.1682 2.00000 16 -20.1588 2.00000 17 -20.1216 2.00000 18 -20.1019 2.00000 19 -20.0977 2.00000 20 -20.0707 2.00000 21 -20.0434 2.00000 22 -20.0398 2.00000 23 -20.0036 2.00000 24 -19.9977 2.00000 25 -19.9733 2.00000 26 -19.9478 2.00000 27 -19.9131 2.00000 28 -19.8924 2.00000 29 -19.7816 2.00000 30 -19.7724 2.00000 31 -19.7601 2.00000 32 -19.7277 2.00000 33 -19.7216 2.00000 34 -19.6927 2.00000 35 -19.6832 2.00000 36 -19.6586 2.00000 37 -19.5425 2.00000 38 -19.5333 2.00000 39 -19.5145 2.00000 40 -19.4898 2.00000 41 -10.2575 2.00000 42 -10.2061 2.00000 43 -10.1687 2.00000 44 -10.1119 2.00000 45 -8.6817 2.00000 46 -8.6530 2.00000 47 -8.5989 2.00000 48 -8.5484 2.00000 49 -8.5338 2.00000 50 -8.5096 2.00000 51 -8.4837 2.00000 52 -8.4401 2.00000 53 -8.3993 2.00000 54 -8.3657 2.00000 55 -8.3411 2.00000 56 -8.2711 2.00000 57 -8.2418 2.00000 58 -8.1903 2.00000 59 -8.1769 2.00000 60 -8.1297 2.00000 61 -8.1187 2.00000 62 -8.0680 2.00000 63 -8.0129 2.00000 64 -7.9648 2.00000 65 -7.8016 2.00000 66 -7.7670 2.00000 67 -7.7256 2.00000 68 -7.7199 2.00000 69 -7.1985 2.00000 70 -7.1193 2.00000 71 -7.0742 2.00000 72 -7.0453 2.00000 73 -6.9899 2.00000 74 -6.9759 2.00000 75 -6.8408 2.00000 76 -6.8275 2.00000 77 -6.6276 2.00000 78 -6.6066 2.00000 79 -6.5620 2.00000 80 -6.5074 2.00000 81 -6.1350 2.00000 82 -6.1279 2.00000 83 -6.0151 2.00000 84 -6.0012 2.00000 85 -5.3589 2.00000 86 -5.3475 2.00000 87 -5.2611 2.00000 88 -5.1696 2.00000 89 -5.1333 2.00000 90 -5.0914 2.00000 91 -5.0167 2.00000 92 -4.9863 2.00000 93 -4.9540 2.00000 94 -4.9268 2.00000 95 -4.8948 2.00000 96 -4.8101 2.00000 97 -4.7687 2.00000 98 -4.7322 2.00000 99 -4.6654 2.00000 100 -4.6216 2.00000 101 -4.5020 2.00000 102 -4.4453 2.00000 103 -4.3698 2.00000 104 -4.3528 2.00000 105 -3.9150 2.00000 106 -3.9033 2.00000 107 -3.8713 2.00000 108 -3.8542 2.00000 109 -3.8269 2.00000 110 -3.7451 2.00000 111 -3.7316 2.00000 112 -3.6837 2.00000 113 -3.6767 2.00000 114 -3.5718 2.00000 115 -3.5529 2.00000 116 -3.5047 2.00000 117 -3.4809 2.00000 118 -3.4656 2.00000 119 -3.4533 2.00000 120 -3.4341 2.00000 121 -3.3742 2.00000 122 -3.3716 2.00000 123 -3.3256 2.00000 124 -3.3218 2.00000 125 -3.1105 2.00000 126 -3.1064 2.00000 127 -2.8385 2.00000 128 -2.8296 2.00000 129 -2.6997 2.00000 130 -2.6651 2.00000 131 -2.5660 2.00000 132 -2.5253 2.00000 133 -2.5178 2.00000 134 -2.4296 2.00000 135 -2.3962 2.00000 136 -2.3664 2.00000 137 -2.3320 2.00000 138 -2.3216 2.00000 139 -2.2917 2.00000 140 -2.2723 2.00000 141 -2.2088 2.00000 142 -2.1604 2.00000 143 -2.0712 2.00000 144 -2.0408 2.00000 145 -1.9982 2.00000 146 -1.9290 2.00000 147 -1.8465 2.00000 148 -1.8236 2.00000 149 -1.7966 2.00000 150 -1.7890 2.00000 151 -1.7514 2.00000 152 -1.7329 2.00000 153 -1.7214 2.00000 154 -1.7139 2.00000 155 -1.6970 2.00000 156 -1.6853 2.00000 157 -1.6679 2.00000 158 -1.6610 2.00000 159 -1.6364 2.00000 160 -1.5637 2.00000 161 5.0442 0.00000 162 5.1861 0.00000 163 5.4820 0.00000 164 5.8108 0.00000 165 6.3069 0.00000 166 6.3718 0.00000 167 6.4712 0.00000 168 6.6140 0.00000 169 6.7361 0.00000 170 6.7891 0.00000 171 6.9059 0.00000 172 7.0220 0.00000 173 7.0796 0.00000 174 7.1535 0.00000 175 7.1786 0.00000 176 7.3058 0.00000 177 7.3526 0.00000 178 7.3842 0.00000 179 7.3972 0.00000 180 7.4786 0.00000 181 7.5339 0.00000 182 7.5717 0.00000 183 7.6963 0.00000 184 7.7166 0.00000 185 7.7535 0.00000 186 7.8035 0.00000 187 7.8636 0.00000 188 7.9750 0.00000 189 8.0790 0.00000 190 8.1687 0.00000 191 8.2079 0.00000 192 8.2635 0.00000 193 8.3852 0.00000 194 8.4957 0.00000 195 8.5454 0.00000 196 8.6226 0.00000 197 8.7071 0.00000 198 8.8214 0.00000 199 8.8500 0.00000 200 8.8852 0.00000 201 9.1421 0.00000 202 9.2304 0.00000 203 9.2660 0.00000 204 9.4640 0.00000 205 9.5996 0.00000 206 9.6311 0.00000 207 9.7224 0.00000 208 9.7506 0.00000 209 9.9020 0.00000 210 9.9560 0.00000 211 10.0440 0.00000 212 10.0985 0.00000 213 10.1808 0.00000 214 10.2633 0.00000 215 10.3280 0.00000 216 10.3819 0.00000 217 10.4685 0.00000 218 10.5205 0.00000 219 10.5759 0.00000 220 10.5886 0.00000 221 10.6978 0.00000 222 10.7911 0.00000 223 10.8295 0.00000 224 10.8952 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.0923 2.00000 2 -24.0916 2.00000 3 -24.0911 2.00000 4 -24.0904 2.00000 5 -20.5254 2.00000 6 -20.5243 2.00000 7 -20.4977 2.00000 8 -20.4964 2.00000 9 -20.3006 2.00000 10 -20.2723 2.00000 11 -20.2616 2.00000 12 -20.2429 2.00000 13 -20.2324 2.00000 14 -20.2006 2.00000 15 -20.1916 2.00000 16 -20.1847 2.00000 17 -20.1727 2.00000 18 -20.1349 2.00000 19 -20.0785 2.00000 20 -20.0692 2.00000 21 -20.0638 2.00000 22 -20.0497 2.00000 23 -20.0379 2.00000 24 -20.0374 2.00000 25 -20.0091 2.00000 26 -19.9585 2.00000 27 -19.8884 2.00000 28 -19.8684 2.00000 29 -19.8084 2.00000 30 -19.7857 2.00000 31 -19.7519 2.00000 32 -19.7290 2.00000 33 -19.6912 2.00000 34 -19.6848 2.00000 35 -19.6628 2.00000 36 -19.6482 2.00000 37 -19.5050 2.00000 38 -19.4981 2.00000 39 -19.4811 2.00000 40 -19.4764 2.00000 41 -10.2942 2.00000 42 -10.2673 2.00000 43 -10.1844 2.00000 44 -10.1536 2.00000 45 -8.6205 2.00000 46 -8.6139 2.00000 47 -8.6124 2.00000 48 -8.5973 2.00000 49 -8.4926 2.00000 50 -8.4739 2.00000 51 -8.4377 2.00000 52 -8.3943 2.00000 53 -8.3822 2.00000 54 -8.3538 2.00000 55 -8.2835 2.00000 56 -8.2821 2.00000 57 -8.2337 2.00000 58 -8.2228 2.00000 59 -8.1411 2.00000 60 -8.1392 2.00000 61 -8.1208 2.00000 62 -8.0233 2.00000 63 -7.9296 2.00000 64 -7.9218 2.00000 65 -7.7706 2.00000 66 -7.7094 2.00000 67 -7.6326 2.00000 68 -7.6126 2.00000 69 -7.2223 2.00000 70 -7.2062 2.00000 71 -7.1834 2.00000 72 -7.1259 2.00000 73 -7.0995 2.00000 74 -7.0501 2.00000 75 -6.8980 2.00000 76 -6.8860 2.00000 77 -6.5478 2.00000 78 -6.5242 2.00000 79 -6.4458 2.00000 80 -6.4318 2.00000 81 -6.1266 2.00000 82 -6.1102 2.00000 83 -6.0074 2.00000 84 -6.0060 2.00000 85 -5.3372 2.00000 86 -5.3249 2.00000 87 -5.2566 2.00000 88 -5.2550 2.00000 89 -5.1327 2.00000 90 -5.1269 2.00000 91 -5.1054 2.00000 92 -5.0327 2.00000 93 -5.0171 2.00000 94 -5.0166 2.00000 95 -4.9309 2.00000 96 -4.9134 2.00000 97 -4.8843 2.00000 98 -4.8192 2.00000 99 -4.7203 2.00000 100 -4.6435 2.00000 101 -4.5644 2.00000 102 -4.3760 2.00000 103 -4.3595 2.00000 104 -4.2910 2.00000 105 -3.9826 2.00000 106 -3.9317 2.00000 107 -3.9031 2.00000 108 -3.8512 2.00000 109 -3.7697 2.00000 110 -3.7296 2.00000 111 -3.6799 2.00000 112 -3.6641 2.00000 113 -3.5800 2.00000 114 -3.5610 2.00000 115 -3.5005 2.00000 116 -3.4996 2.00000 117 -3.4802 2.00000 118 -3.4797 2.00000 119 -3.4792 2.00000 120 -3.4590 2.00000 121 -3.3565 2.00000 122 -3.3430 2.00000 123 -3.3183 2.00000 124 -3.3133 2.00000 125 -3.0764 2.00000 126 -3.0736 2.00000 127 -2.7772 2.00000 128 -2.7754 2.00000 129 -2.6332 2.00000 130 -2.5959 2.00000 131 -2.5946 2.00000 132 -2.5374 2.00000 133 -2.5231 2.00000 134 -2.4793 2.00000 135 -2.4360 2.00000 136 -2.3857 2.00000 137 -2.3476 2.00000 138 -2.3366 2.00000 139 -2.3090 2.00000 140 -2.2823 2.00000 141 -2.2634 2.00000 142 -2.2475 2.00000 143 -2.0614 2.00000 144 -2.0104 2.00000 145 -2.0001 2.00000 146 -1.9460 2.00000 147 -1.8495 2.00000 148 -1.8250 2.00000 149 -1.8205 2.00000 150 -1.7596 2.00000 151 -1.7579 2.00000 152 -1.7368 2.00000 153 -1.7280 2.00000 154 -1.7028 2.00000 155 -1.6939 2.00000 156 -1.6884 2.00000 157 -1.6621 2.00000 158 -1.6331 2.00000 159 -1.6319 2.00000 160 -1.6183 2.00000 161 5.8222 0.00000 162 5.8274 0.00000 163 5.9897 0.00000 164 6.0195 0.00000 165 6.1604 0.00000 166 6.2802 0.00000 167 6.3605 0.00000 168 6.5532 0.00000 169 6.6223 0.00000 170 6.7569 0.00000 171 6.8581 0.00000 172 6.8791 0.00000 173 6.9947 0.00000 174 7.0408 0.00000 175 7.1245 0.00000 176 7.1572 0.00000 177 7.2843 0.00000 178 7.3750 0.00000 179 7.4008 0.00000 180 7.4068 0.00000 181 7.4360 0.00000 182 7.5450 0.00000 183 7.5780 0.00000 184 7.6365 0.00000 185 7.7243 0.00000 186 7.7455 0.00000 187 7.7612 0.00000 188 7.7855 0.00000 189 7.8333 0.00000 190 7.9719 0.00000 191 7.9970 0.00000 192 8.1449 0.00000 193 8.2125 0.00000 194 8.3855 0.00000 195 8.4666 0.00000 196 8.4717 0.00000 197 8.5388 0.00000 198 8.6607 0.00000 199 8.7405 0.00000 200 8.7963 0.00000 201 8.9260 0.00000 202 9.2086 0.00000 203 9.2479 0.00000 204 9.5309 0.00000 205 9.5815 0.00000 206 9.5851 0.00000 207 9.9022 0.00000 208 9.9087 0.00000 209 10.0021 0.00000 210 10.0104 0.00000 211 10.0465 0.00000 212 10.1308 0.00000 213 10.3106 0.00000 214 10.3523 0.00000 215 10.4499 0.00000 216 10.4547 0.00000 217 10.5448 0.00000 218 10.6947 0.00000 219 10.7120 0.00000 220 10.7937 0.00000 221 10.8244 0.00000 222 10.9274 0.00000 223 10.9842 0.00000 224 11.1213 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.0952 2.00000 2 -24.0947 2.00000 3 -24.0938 2.00000 4 -24.0927 2.00000 5 -20.5498 2.00000 6 -20.5477 2.00000 7 -20.4562 2.00000 8 -20.4453 2.00000 9 -20.3304 2.00000 10 -20.3152 2.00000 11 -20.3019 2.00000 12 -20.2772 2.00000 13 -20.2510 2.00000 14 -20.2079 2.00000 15 -20.1621 2.00000 16 -20.1460 2.00000 17 -20.1287 2.00000 18 -20.1155 2.00000 19 -20.0853 2.00000 20 -20.0699 2.00000 21 -20.0541 2.00000 22 -20.0339 2.00000 23 -20.0028 2.00000 24 -19.9979 2.00000 25 -19.9433 2.00000 26 -19.9339 2.00000 27 -19.8982 2.00000 28 -19.8913 2.00000 29 -19.7887 2.00000 30 -19.7618 2.00000 31 -19.7420 2.00000 32 -19.7325 2.00000 33 -19.7172 2.00000 34 -19.7006 2.00000 35 -19.6816 2.00000 36 -19.6590 2.00000 37 -19.5513 2.00000 38 -19.5389 2.00000 39 -19.4998 2.00000 40 -19.4819 2.00000 41 -10.2868 2.00000 42 -10.2219 2.00000 43 -10.2082 2.00000 44 -10.1359 2.00000 45 -8.7068 2.00000 46 -8.6564 2.00000 47 -8.6258 2.00000 48 -8.5465 2.00000 49 -8.5175 2.00000 50 -8.5020 2.00000 51 -8.4415 2.00000 52 -8.4357 2.00000 53 -8.4021 2.00000 54 -8.3735 2.00000 55 -8.3406 2.00000 56 -8.2617 2.00000 57 -8.2338 2.00000 58 -8.2267 2.00000 59 -8.1687 2.00000 60 -8.1390 2.00000 61 -8.1243 2.00000 62 -8.1008 2.00000 63 -8.0504 2.00000 64 -8.0208 2.00000 65 -7.8500 2.00000 66 -7.8213 2.00000 67 -7.7013 2.00000 68 -7.6355 2.00000 69 -7.1484 2.00000 70 -7.0829 2.00000 71 -7.0137 2.00000 72 -6.9397 2.00000 73 -6.9205 2.00000 74 -6.8897 2.00000 75 -6.8700 2.00000 76 -6.7812 2.00000 77 -6.6757 2.00000 78 -6.5856 2.00000 79 -6.5505 2.00000 80 -6.4728 2.00000 81 -6.1913 2.00000 82 -6.1869 2.00000 83 -6.0357 2.00000 84 -6.0339 2.00000 85 -5.3993 2.00000 86 -5.3734 2.00000 87 -5.3055 2.00000 88 -5.1754 2.00000 89 -5.1043 2.00000 90 -5.0814 2.00000 91 -4.9945 2.00000 92 -4.9801 2.00000 93 -4.8891 2.00000 94 -4.8494 2.00000 95 -4.8034 2.00000 96 -4.7708 2.00000 97 -4.7174 2.00000 98 -4.6645 2.00000 99 -4.6240 2.00000 100 -4.5949 2.00000 101 -4.4721 2.00000 102 -4.4595 2.00000 103 -4.4248 2.00000 104 -4.3735 2.00000 105 -3.9790 2.00000 106 -3.9717 2.00000 107 -3.9037 2.00000 108 -3.8861 2.00000 109 -3.8285 2.00000 110 -3.7951 2.00000 111 -3.7704 2.00000 112 -3.7504 2.00000 113 -3.6911 2.00000 114 -3.5748 2.00000 115 -3.5667 2.00000 116 -3.5135 2.00000 117 -3.4941 2.00000 118 -3.4859 2.00000 119 -3.4519 2.00000 120 -3.4296 2.00000 121 -3.3901 2.00000 122 -3.3647 2.00000 123 -3.3344 2.00000 124 -3.3258 2.00000 125 -3.1317 2.00000 126 -3.1182 2.00000 127 -2.8173 2.00000 128 -2.8064 2.00000 129 -2.7364 2.00000 130 -2.6557 2.00000 131 -2.6040 2.00000 132 -2.5433 2.00000 133 -2.5214 2.00000 134 -2.3795 2.00000 135 -2.3697 2.00000 136 -2.3551 2.00000 137 -2.3278 2.00000 138 -2.3157 2.00000 139 -2.2906 2.00000 140 -2.2516 2.00000 141 -2.2321 2.00000 142 -2.1669 2.00000 143 -2.0613 2.00000 144 -2.0503 2.00000 145 -2.0007 2.00000 146 -1.9325 2.00000 147 -1.8644 2.00000 148 -1.8413 2.00000 149 -1.8017 2.00000 150 -1.7907 2.00000 151 -1.7601 2.00000 152 -1.7394 2.00000 153 -1.7345 2.00000 154 -1.7210 2.00000 155 -1.7096 2.00000 156 -1.6806 2.00000 157 -1.6514 2.00000 158 -1.6409 2.00000 159 -1.6254 2.00000 160 -1.5328 2.00000 161 5.2876 0.00000 162 5.4209 0.00000 163 5.6414 0.00000 164 5.9348 0.00000 165 6.0298 0.00000 166 6.1539 0.00000 167 6.2666 0.00000 168 6.5213 0.00000 169 6.6731 0.00000 170 6.7034 0.00000 171 6.7944 0.00000 172 7.0427 0.00000 173 7.1102 0.00000 174 7.1634 0.00000 175 7.2702 0.00000 176 7.2909 0.00000 177 7.3257 0.00000 178 7.3894 0.00000 179 7.4314 0.00000 180 7.4786 0.00000 181 7.5020 0.00000 182 7.5915 0.00000 183 7.6343 0.00000 184 7.7082 0.00000 185 7.7812 0.00000 186 7.8561 0.00000 187 7.9231 0.00000 188 7.9440 0.00000 189 8.0573 0.00000 190 8.1363 0.00000 191 8.2124 0.00000 192 8.3172 0.00000 193 8.4468 0.00000 194 8.5338 0.00000 195 8.6549 0.00000 196 8.7374 0.00000 197 8.7915 0.00000 198 8.9190 0.00000 199 8.9983 0.00000 200 9.0795 0.00000 201 9.2383 0.00000 202 9.3258 0.00000 203 9.3942 0.00000 204 9.4457 0.00000 205 9.4906 0.00000 206 9.5977 0.00000 207 9.6968 0.00000 208 9.7926 0.00000 209 9.8520 0.00000 210 9.9634 0.00000 211 9.9826 0.00000 212 9.9959 0.00000 213 10.0819 0.00000 214 10.2162 0.00000 215 10.3804 0.00000 216 10.4013 0.00000 217 10.4633 0.00000 218 10.5219 0.00000 219 10.5472 0.00000 220 10.5787 0.00000 221 10.6745 0.00000 222 10.7631 0.00000 223 10.8060 0.00000 224 10.8557 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.584 0.000 0.000 -0.000 0.000 0.000 -0.000 9.584 30.498 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 7.075 0.001 -0.000 10.443 0.001 -0.001 0.000 0.000 0.001 7.075 0.001 0.001 10.443 0.001 -0.000 -0.000 -0.000 0.001 7.076 -0.001 0.001 10.444 0.000 0.000 10.443 0.001 -0.001 14.554 0.002 -0.001 0.000 0.000 0.001 10.443 0.001 0.002 14.554 0.002 -0.000 -0.000 -0.001 0.001 10.444 -0.001 0.002 14.557 -0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.002 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.928 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.002 0.007 -0.003 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.114 -0.001 0.003 -0.013 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.114 0.002 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.109 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.012 0.003 0.007 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.013 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.016 -0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.032 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2841232 Edisp (eV): -5.80747 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 460.39747 460.39747 460.39747 Ewald -3677.73908 -3127.10680 -3763.27950 0.00000 -0.00000 1024.23840 Hartree 2568.03250 2814.83585 2580.96176 -0.00002 -0.00001 425.36230 E(xc) -1474.27809 -1471.81527 -1474.88966 0.00025 0.00003 3.55547 Local -3388.24063 -4113.12789 -3347.82291 0.00303 -0.00004 -1292.84064 n-local -850.44886 -852.36978 -852.90942 -0.00037 0.00021 3.47959 augment 214.60292 210.15525 216.60258 -0.00080 -0.00018 -10.08979 Kinetic 6154.90816 6087.93977 6188.60130 -0.00013 0.00009 -154.11785 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.96091 -7.80378 -8.13783 0.00000 0.00000 0.24356 ------------------------------------------------------------------------------------- Total -0.72650 1.10483 -0.47620 0.00000 0.00000 -0.16897 in kB -1.35718 2.06392 -0.88959 0.00000 0.00000 -0.31566 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 857.65 direct lattice vectors reciprocal lattice vectors 10.007896262 0.000000000 -0.041835485 0.099987657 -0.139727529 0.015921815 5.003948131 3.578392918 -0.020917742 0.000000000 0.279455058 0.000000000 -3.816067082 0.000000000 23.964580248 0.000174551 0.000000000 0.041756045 length of vectors 10.007983703 6.151815206 24.266509317 0.172553812 0.279455058 0.041756410 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.259E-13 -.513E-13 -.348E-12 0.701E-13 0.981E-13 -.183E-12 0.000E+00 0.000E+00 0.000E+00 0.999E-13 -.172E-12 0.160E-11 0.661E-13 0.742E-13 -.230E-12 0.454E-12 0.674E-13 0.688E-13 0.323E-26 0.000E+00 0.000E+00 -.798E-13 -.196E-12 -.301E-12 0.881E-06 -.450E+01 0.550E-05 0.172E-11 0.389E+01 -.210E-11 0.360E-16 0.776E+00 -.271E-18 0.102E-06 -.299E-04 -.120E-07 -.881E-06 0.450E+01 -.550E-05 -.174E-11 -.389E+01 0.213E-11 -.622E-16 -.776E+00 0.279E-18 -.102E-06 0.299E-04 0.120E-07 -.121E+02 -.194E+01 -.215E+02 0.126E+02 0.165E+01 0.219E+02 -.496E+00 0.239E+00 -.310E+00 -.886E-02 -.140E-02 0.517E-02 0.121E+02 -.194E+01 0.215E+02 -.126E+02 0.165E+01 -.219E+02 0.496E+00 0.239E+00 0.310E+00 0.886E-02 -.140E-02 -.517E-02 0.121E+02 0.194E+01 0.215E+02 -.126E+02 -.165E+01 -.219E+02 0.496E+00 -.239E+00 0.310E+00 0.886E-02 0.140E-02 -.517E-02 -.121E+02 0.194E+01 -.215E+02 0.126E+02 -.165E+01 0.219E+02 -.496E+00 -.239E+00 -.310E+00 -.886E-02 0.140E-02 0.517E-02 0.140E+03 -.154E+03 -.593E+02 -.168E+03 0.183E+03 0.691E+02 0.281E+02 -.290E+02 -.991E+01 0.161E-01 -.261E-01 0.255E-01 -.140E+03 -.154E+03 0.593E+02 0.168E+03 0.183E+03 -.691E+02 -.281E+02 -.290E+02 0.991E+01 -.161E-01 -.261E-01 -.255E-01 -.140E+03 0.154E+03 0.593E+02 0.168E+03 -.183E+03 -.691E+02 -.281E+02 0.290E+02 0.991E+01 -.161E-01 0.261E-01 -.255E-01 0.140E+03 0.154E+03 -.593E+02 -.168E+03 -.183E+03 0.691E+02 0.281E+02 0.290E+02 -.991E+01 0.161E-01 0.261E-01 0.255E-01 -.157E+03 0.621E+01 -.167E+03 0.187E+03 -.717E+01 0.198E+03 -.296E+02 0.970E+00 -.311E+02 -.156E-01 0.192E-03 0.294E-02 0.157E+03 0.621E+01 0.167E+03 -.187E+03 -.717E+01 -.198E+03 0.296E+02 0.970E+00 0.311E+02 0.156E-01 0.192E-03 -.294E-02 0.157E+03 -.621E+01 0.167E+03 -.187E+03 0.717E+01 -.198E+03 0.296E+02 -.970E+00 0.311E+02 0.156E-01 -.192E-03 -.294E-02 -.157E+03 -.621E+01 -.167E+03 0.187E+03 0.717E+01 0.198E+03 -.296E+02 -.970E+00 -.311E+02 -.156E-01 -.192E-03 0.294E-02 -.109E+03 -.599E+02 0.200E+03 0.126E+03 0.688E+02 -.238E+03 -.167E+02 -.895E+01 0.379E+02 0.172E-01 0.174E-02 -.341E-01 0.109E+03 -.599E+02 -.200E+03 -.126E+03 0.688E+02 0.238E+03 0.167E+02 -.895E+01 -.379E+02 -.172E-01 0.174E-02 0.341E-01 0.109E+03 0.599E+02 -.200E+03 -.126E+03 -.688E+02 0.238E+03 0.167E+02 0.895E+01 -.379E+02 -.172E-01 -.174E-02 0.341E-01 -.109E+03 0.599E+02 0.200E+03 0.126E+03 -.688E+02 -.238E+03 -.167E+02 0.895E+01 0.379E+02 0.172E-01 -.174E-02 -.341E-01 0.998E+02 0.210E+03 -.144E+02 -.120E+03 -.247E+03 0.130E+02 0.200E+02 0.373E+02 0.139E+01 -.686E-03 0.308E-01 0.132E-01 -.998E+02 0.210E+03 0.144E+02 0.120E+03 -.247E+03 -.130E+02 -.200E+02 0.373E+02 -.139E+01 0.687E-03 0.308E-01 -.132E-01 -.998E+02 -.210E+03 0.144E+02 0.120E+03 0.247E+03 -.130E+02 -.200E+02 -.373E+02 -.139E+01 0.686E-03 -.308E-01 -.132E-01 0.998E+02 -.210E+03 -.144E+02 -.120E+03 0.247E+03 0.130E+02 0.200E+02 -.373E+02 0.139E+01 -.687E-03 -.308E-01 0.132E-01 -.323E+02 -.297E+02 0.403E+02 0.387E+02 0.189E+02 -.731E+02 -.643E+01 0.109E+02 0.327E+02 -.174E-01 -.627E-02 0.319E-02 0.323E+02 -.297E+02 -.403E+02 -.387E+02 0.189E+02 0.731E+02 0.643E+01 0.109E+02 -.327E+02 0.174E-01 -.627E-02 -.319E-02 0.323E+02 0.297E+02 -.403E+02 -.387E+02 -.189E+02 0.731E+02 0.643E+01 -.109E+02 -.327E+02 0.174E-01 0.627E-02 -.319E-02 -.323E+02 0.297E+02 0.403E+02 0.387E+02 -.189E+02 -.731E+02 -.643E+01 -.109E+02 0.327E+02 -.174E-01 0.627E-02 0.319E-02 0.413E+02 -.273E+02 -.628E+01 -.543E+02 0.580E+02 -.384E+01 0.129E+02 -.308E+02 0.102E+02 0.477E-02 -.373E-02 -.149E-01 -.413E+02 -.273E+02 0.628E+01 0.543E+02 0.580E+02 0.384E+01 -.129E+02 -.308E+02 -.102E+02 -.477E-02 -.373E-02 0.149E-01 -.413E+02 0.273E+02 0.628E+01 0.543E+02 -.580E+02 0.384E+01 -.129E+02 0.308E+02 -.102E+02 -.477E-02 0.373E-02 0.149E-01 0.413E+02 0.273E+02 -.628E+01 -.543E+02 -.580E+02 -.384E+01 0.129E+02 0.308E+02 0.102E+02 0.477E-02 0.373E-02 -.149E-01 -.274E+01 0.486E+02 -.278E+02 0.329E+02 -.657E+02 0.265E+02 -.303E+02 0.172E+02 0.119E+01 0.381E-01 -.221E-01 0.190E-01 0.274E+01 0.486E+02 0.278E+02 -.329E+02 -.657E+02 -.265E+02 0.303E+02 0.172E+02 -.119E+01 -.381E-01 -.221E-01 -.190E-01 0.274E+01 -.486E+02 0.278E+02 -.329E+02 0.657E+02 -.265E+02 0.303E+02 -.172E+02 -.119E+01 -.381E-01 0.221E-01 -.190E-01 -.274E+01 -.486E+02 -.278E+02 0.329E+02 0.657E+02 0.265E+02 -.303E+02 -.172E+02 0.119E+01 0.381E-01 0.221E-01 0.190E-01 0.175E+01 0.145E+01 0.529E+02 0.639E+00 -.912E+01 -.885E+02 -.226E+01 0.752E+01 0.356E+02 -.143E-01 0.235E-01 -.114E-01 -.175E+01 0.145E+01 -.529E+02 -.639E+00 -.912E+01 0.885E+02 0.226E+01 0.752E+01 -.356E+02 0.143E-01 0.235E-01 0.114E-01 -.175E+01 -.145E+01 -.529E+02 -.639E+00 0.912E+01 0.885E+02 0.226E+01 -.752E+01 -.356E+02 0.143E-01 -.235E-01 0.114E-01 0.175E+01 -.145E+01 0.529E+02 0.639E+00 0.912E+01 -.885E+02 -.226E+01 -.752E+01 0.356E+02 -.143E-01 -.235E-01 -.114E-01 0.444E+01 -.241E+02 -.578E+01 0.107E+02 0.534E+02 0.650E+01 -.152E+02 -.294E+02 -.599E+00 0.159E-01 0.450E-02 -.224E-01 -.444E+01 -.241E+02 0.578E+01 -.107E+02 0.534E+02 -.650E+01 0.152E+02 -.294E+02 0.599E+00 -.159E-01 0.450E-02 0.224E-01 -.444E+01 0.241E+02 0.578E+01 -.107E+02 -.534E+02 -.650E+01 0.152E+02 0.294E+02 0.599E+00 -.159E-01 -.450E-02 0.224E-01 0.444E+01 0.241E+02 -.578E+01 0.107E+02 -.534E+02 0.650E+01 -.152E+02 0.294E+02 -.599E+00 0.159E-01 -.450E-02 -.224E-01 0.114E+02 -.103E+02 -.150E+02 -.966E+01 0.118E+02 0.486E+02 -.172E+01 -.143E+01 -.337E+02 0.139E-01 -.128E-01 0.123E-01 -.114E+02 -.103E+02 0.150E+02 0.966E+01 0.118E+02 -.486E+02 0.172E+01 -.143E+01 0.337E+02 -.139E-01 -.128E-01 -.123E-01 -.114E+02 0.103E+02 0.150E+02 0.966E+01 -.118E+02 -.486E+02 0.172E+01 0.143E+01 0.337E+02 -.139E-01 0.128E-01 -.123E-01 0.114E+02 0.103E+02 -.150E+02 -.966E+01 -.118E+02 0.486E+02 -.172E+01 0.143E+01 -.337E+02 0.139E-01 0.128E-01 0.123E-01 -.299E+02 0.266E+01 -.463E+02 0.342E+02 -.459E+01 0.526E+02 -.432E+01 0.207E+01 -.622E+01 -.176E-03 -.572E-03 0.107E-02 0.299E+02 0.266E+01 0.463E+02 -.342E+02 -.459E+01 -.526E+02 0.432E+01 0.207E+01 0.622E+01 0.176E-03 -.572E-03 -.107E-02 0.299E+02 -.266E+01 0.463E+02 -.342E+02 0.459E+01 -.526E+02 0.432E+01 -.207E+01 0.622E+01 0.176E-03 0.572E-03 -.107E-02 -.299E+02 -.266E+01 -.463E+02 0.342E+02 0.459E+01 0.526E+02 -.432E+01 -.207E+01 -.622E+01 -.176E-03 0.572E-03 0.107E-02 0.235E+02 -.477E+02 -.811E+01 -.283E+02 0.536E+02 0.975E+01 0.482E+01 -.588E+01 -.156E+01 -.196E-02 0.193E-02 0.598E-03 -.235E+02 -.477E+02 0.811E+01 0.283E+02 0.536E+02 -.975E+01 -.482E+01 -.588E+01 0.156E+01 0.196E-02 0.193E-02 -.598E-03 -.235E+02 0.477E+02 0.811E+01 0.283E+02 -.536E+02 -.975E+01 -.482E+01 0.588E+01 0.156E+01 0.196E-02 -.193E-02 -.598E-03 0.235E+02 0.477E+02 -.811E+01 -.283E+02 -.536E+02 0.975E+01 0.482E+01 0.588E+01 -.156E+01 -.196E-02 -.193E-02 0.598E-03 0.267E+02 0.448E+02 0.666E+01 -.306E+02 -.514E+02 -.704E+01 0.393E+01 0.659E+01 0.420E+00 -.509E-03 -.319E-02 -.820E-03 -.267E+02 0.448E+02 -.666E+01 0.306E+02 -.514E+02 0.704E+01 -.393E+01 0.659E+01 -.420E+00 0.509E-03 -.319E-02 0.820E-03 -.267E+02 -.448E+02 -.666E+01 0.306E+02 0.514E+02 0.704E+01 -.393E+01 -.659E+01 -.420E+00 0.509E-03 0.319E-02 0.820E-03 0.267E+02 -.448E+02 0.666E+01 -.306E+02 0.514E+02 -.704E+01 0.393E+01 -.659E+01 0.420E+00 -.509E-03 0.319E-02 -.820E-03 -.377E+02 0.149E+02 -.347E+02 0.442E+02 -.161E+02 0.389E+02 -.659E+01 0.108E+01 -.424E+01 0.175E-02 -.298E-03 -.626E-03 0.377E+02 0.149E+02 0.347E+02 -.442E+02 -.161E+02 -.389E+02 0.659E+01 0.108E+01 0.424E+01 -.175E-02 -.298E-03 0.626E-03 0.377E+02 -.149E+02 0.347E+02 -.442E+02 0.161E+02 -.389E+02 0.659E+01 -.108E+01 0.424E+01 -.175E-02 0.298E-03 0.626E-03 -.377E+02 -.149E+02 -.347E+02 0.442E+02 0.161E+02 0.389E+02 -.659E+01 -.108E+01 -.424E+01 0.175E-02 0.298E-03 -.626E-03 0.215E+02 -.279E+02 -.434E+02 -.236E+02 0.330E+02 0.494E+02 0.201E+01 -.505E+01 -.600E+01 0.141E-02 -.995E-04 0.180E-02 -.215E+02 -.279E+02 0.434E+02 0.236E+02 0.330E+02 -.494E+02 -.201E+01 -.505E+01 0.600E+01 -.141E-02 -.994E-04 -.180E-02 -.215E+02 0.279E+02 0.434E+02 0.236E+02 -.330E+02 -.494E+02 -.201E+01 0.505E+01 0.600E+01 -.141E-02 0.995E-04 -.180E-02 0.215E+02 0.279E+02 -.434E+02 -.236E+02 -.330E+02 0.494E+02 0.201E+01 0.505E+01 -.600E+01 0.141E-02 0.994E-04 0.180E-02 0.544E+02 0.164E+02 0.271E+02 -.606E+02 -.178E+02 -.321E+02 0.618E+01 0.140E+01 0.507E+01 -.147E-02 -.215E-02 -.129E-02 -.544E+02 0.164E+02 -.271E+02 0.606E+02 -.178E+02 0.321E+02 -.618E+01 0.140E+01 -.507E+01 0.147E-02 -.215E-02 0.129E-02 -.544E+02 -.164E+02 -.271E+02 0.606E+02 0.178E+02 0.321E+02 -.618E+01 -.140E+01 -.507E+01 0.147E-02 0.215E-02 0.129E-02 0.544E+02 -.164E+02 0.271E+02 -.606E+02 0.178E+02 -.321E+02 0.618E+01 -.140E+01 0.507E+01 -.147E-02 0.215E-02 -.129E-02 0.333E+02 0.277E+02 -.385E+02 -.383E+02 -.307E+02 0.439E+02 0.486E+01 0.305E+01 -.541E+01 -.312E-02 0.319E-03 0.186E-02 -.333E+02 0.277E+02 0.385E+02 0.383E+02 -.307E+02 -.439E+02 -.486E+01 0.305E+01 0.541E+01 0.312E-02 0.319E-03 -.186E-02 -.333E+02 -.277E+02 0.385E+02 0.383E+02 0.307E+02 -.439E+02 -.486E+01 -.305E+01 0.541E+01 0.312E-02 -.319E-03 -.186E-02 0.333E+02 -.277E+02 -.385E+02 -.383E+02 0.307E+02 0.439E+02 0.486E+01 -.305E+01 -.541E+01 -.312E-02 -.319E-03 0.186E-02 -.227E+02 -.412E+02 -.178E+02 0.261E+02 0.469E+02 0.211E+02 -.350E+01 -.569E+01 -.330E+01 0.162E-04 0.262E-02 0.780E-03 0.227E+02 -.412E+02 0.178E+02 -.261E+02 0.469E+02 -.211E+02 0.350E+01 -.569E+01 0.330E+01 -.162E-04 0.262E-02 -.780E-03 0.227E+02 0.412E+02 0.178E+02 -.261E+02 -.469E+02 -.211E+02 0.350E+01 0.569E+01 0.330E+01 -.162E-04 -.262E-02 -.780E-03 -.227E+02 0.412E+02 -.178E+02 0.261E+02 -.469E+02 0.211E+02 -.350E+01 0.569E+01 -.330E+01 0.162E-04 -.262E-02 0.780E-03 -.134E+02 0.458E+02 -.229E+02 0.160E+02 -.519E+02 0.264E+02 -.282E+01 0.618E+01 -.360E+01 0.224E-02 -.275E-02 0.991E-03 0.134E+02 0.458E+02 0.229E+02 -.160E+02 -.519E+02 -.264E+02 0.282E+01 0.618E+01 0.360E+01 -.224E-02 -.275E-02 -.991E-03 0.134E+02 -.458E+02 0.229E+02 -.160E+02 0.519E+02 -.264E+02 0.282E+01 -.618E+01 0.360E+01 -.224E-02 0.275E-02 -.991E-03 -.134E+02 -.458E+02 -.229E+02 0.160E+02 0.519E+02 0.264E+02 -.282E+01 -.618E+01 -.360E+01 0.224E-02 0.275E-02 0.991E-03 0.602E+02 0.116E+02 0.201E+02 -.675E+02 -.131E+02 -.231E+02 0.737E+01 0.145E+01 0.297E+01 -.147E-02 0.198E-03 -.141E-02 -.602E+02 0.116E+02 -.201E+02 0.675E+02 -.131E+02 0.231E+02 -.737E+01 0.145E+01 -.297E+01 0.147E-02 0.199E-03 0.141E-02 -.602E+02 -.116E+02 -.201E+02 0.675E+02 0.131E+02 0.231E+02 -.737E+01 -.145E+01 -.297E+01 0.147E-02 -.198E-03 0.141E-02 0.602E+02 -.116E+02 0.201E+02 -.675E+02 0.131E+02 -.231E+02 0.737E+01 -.145E+01 0.297E+01 -.147E-02 -.199E-03 -.141E-02 0.822E+01 0.404E+02 0.365E+02 -.932E+01 -.471E+02 -.406E+02 0.108E+01 0.673E+01 0.406E+01 -.142E-03 -.350E-02 -.678E-03 -.822E+01 0.404E+02 -.365E+02 0.932E+01 -.471E+02 0.406E+02 -.108E+01 0.673E+01 -.406E+01 0.142E-03 -.350E-02 0.678E-03 -.822E+01 -.404E+02 -.365E+02 0.932E+01 0.471E+02 0.406E+02 -.108E+01 -.673E+01 -.406E+01 0.142E-03 0.350E-02 0.678E-03 0.822E+01 -.404E+02 0.365E+02 -.932E+01 0.471E+02 -.406E+02 0.108E+01 -.673E+01 0.406E+01 -.142E-03 0.350E-02 -.678E-03 0.617E+01 -.404E+02 0.379E+02 -.679E+01 0.469E+02 -.426E+02 0.603E+00 -.645E+01 0.466E+01 0.511E-03 0.250E-02 -.155E-02 -.617E+01 -.404E+02 -.379E+02 0.679E+01 0.469E+02 0.426E+02 -.603E+00 -.645E+01 -.466E+01 -.510E-03 0.249E-02 0.155E-02 -.617E+01 0.404E+02 -.379E+02 0.679E+01 -.469E+02 0.426E+02 -.603E+00 0.645E+01 -.466E+01 -.511E-03 -.250E-02 0.155E-02 0.617E+01 0.404E+02 0.379E+02 -.679E+01 -.469E+02 -.426E+02 0.603E+00 0.645E+01 0.466E+01 0.510E-03 -.249E-02 -.155E-02 ----------------------------------------------------------------------------------------------- 0.343E-10 -.193E-10 0.941E-11 0.100E-12 -.142E-12 -.398E-12 -.222E-15 0.178E-14 -.178E-14 0.601E-12 0.140E-10 -.146E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 -1.90803 0.00000 11.98229 -0.000000 0.000000 -0.000000 4.04993 3.14488 5.97023 0.000000 0.149649 -0.000000 7.14585 0.43352 17.93160 -0.000000 -0.149649 -0.000000 8.23677 3.20037 2.91541 -0.054443 -0.060382 0.096606 9.87099 3.20037 8.98321 0.054443 -0.060382 -0.096606 2.95901 0.37802 20.98642 0.054443 0.060382 -0.096606 1.32479 0.37802 14.91862 -0.054443 0.060382 0.096606 2.23243 0.68766 3.26038 -0.009636 0.003754 -0.107164 5.86743 0.68766 8.68008 0.009636 0.003754 0.107164 8.96335 2.89073 20.64145 0.009636 -0.003754 0.107164 5.32834 2.89073 15.22175 -0.009636 -0.003754 -0.107164 9.26296 3.14605 3.98649 -0.022999 0.006368 -0.138202 8.84480 3.14605 7.91213 0.022999 0.006368 0.138202 1.93282 0.43234 19.91533 0.022999 -0.006368 0.138202 2.35097 0.43234 15.98970 -0.022999 -0.006368 -0.138202 8.87047 3.51578 1.59012 -0.017552 -0.014582 0.093283 9.23729 3.51578 10.30850 0.017552 -0.014582 -0.093283 2.32531 0.06261 22.31171 0.017552 0.014582 -0.093283 1.95849 0.06261 13.59333 -0.017552 0.014582 0.093283 7.54142 1.88142 2.79896 0.055233 0.033949 -0.018172 10.56634 1.88142 9.09966 -0.055233 0.033949 0.018172 3.65436 1.69697 21.10287 -0.055233 -0.033949 0.018172 0.62944 1.69697 14.80217 0.055233 -0.033949 -0.018172 10.74084 1.56774 1.06470 -0.024998 0.040272 -0.020810 7.36691 1.56774 10.83392 0.024998 0.040272 0.020810 0.45493 2.01065 22.83713 0.024998 -0.040272 0.020810 3.82886 2.01065 13.06791 -0.024998 -0.040272 -0.020810 5.10724 2.35029 1.62151 -0.033202 -0.036564 0.036967 2.99262 2.35029 10.31894 0.033202 -0.036564 -0.036967 6.08854 1.22811 22.28032 0.033202 0.036564 -0.036967 8.20316 1.22811 13.58288 -0.033202 0.036564 0.036967 8.04994 0.36775 0.48755 -0.099769 0.008191 -0.105529 0.04992 0.36775 11.45290 0.099769 0.008191 0.105529 -1.85811 -0.36775 23.43519 0.099769 -0.008191 0.105529 6.14191 -0.36775 12.46984 -0.099769 -0.008191 -0.105529 7.73566 1.08549 6.66382 0.119168 -0.136455 0.024759 10.37210 1.08549 5.23480 -0.119168 -0.136455 -0.024759 3.46012 2.49290 17.23801 -0.119168 0.136455 -0.024759 0.82368 2.49290 18.66703 0.119168 0.136455 0.024759 2.77126 1.75438 6.74336 -0.018556 -0.062606 0.097344 5.32861 1.75438 5.19710 0.018556 -0.062606 -0.097344 8.42452 1.82401 17.15847 0.018556 0.062606 -0.097344 5.86717 1.82401 18.70473 -0.018556 0.062606 0.097344 12.87748 3.15575 4.26408 -0.015004 -0.008021 -0.079522 5.23028 3.15575 7.63454 0.015004 -0.008021 0.079522 -1.68170 0.42264 19.63775 0.015004 0.008021 0.079522 5.96550 0.42264 16.26729 -0.015004 0.008021 -0.079522 1.26180 1.32029 1.90269 -0.046934 0.109250 0.030642 6.83807 1.32029 10.03777 0.046934 0.109250 -0.030642 -0.07392 2.25810 22.04097 0.046934 -0.109250 -0.030642 4.35771 2.25810 13.86406 -0.046934 -0.109250 0.030642 10.12942 2.31147 1.29170 0.064246 -0.039645 0.045624 7.97833 2.31147 10.60692 -0.064246 -0.039645 -0.045624 1.06635 1.26693 22.61013 -0.064246 0.039645 -0.045624 3.21744 1.26693 13.29490 0.064246 0.039645 0.045624 4.61921 1.48850 1.57933 0.049462 0.062124 0.013415 3.48065 1.48850 10.36112 -0.049462 0.062124 -0.013415 6.57656 2.08990 22.32250 -0.049462 -0.062124 -0.013415 7.71513 2.08990 13.54070 0.049462 -0.062124 0.013415 5.92813 2.19674 2.14376 -0.032477 -0.105597 0.006355 2.17173 2.19674 9.79669 0.032477 -0.105597 -0.006355 5.26765 1.38165 21.75806 0.032477 0.105597 -0.006355 9.02404 1.38165 14.10513 -0.032477 0.105597 0.006355 7.78588 0.98476 1.20231 -0.048961 0.020722 0.084027 0.31398 0.98476 10.73815 0.048961 0.020722 -0.084027 3.40990 2.59363 22.69952 0.048961 -0.020722 -0.084027 10.88180 2.59363 13.16368 -0.048961 -0.020722 0.084027 7.29120 0.21838 -0.11740 -0.011870 0.024354 0.024365 0.80866 0.21838 12.05786 0.011870 0.024354 -0.024365 7.72064 3.36001 0.05465 0.011870 -0.024354 -0.024365 10.38712 3.36001 11.84397 -0.011870 -0.024354 0.024365 7.13389 0.71318 7.35543 -0.048831 0.030178 0.005920 0.96597 0.71318 4.58503 0.048831 0.030178 -0.005920 4.06189 2.86522 16.54640 0.048831 -0.030178 -0.005920 10.22980 2.86522 19.31680 -0.048831 -0.030178 0.005920 8.19854 1.84075 7.12492 -0.080715 0.072301 -0.035234 9.90922 1.84075 4.77370 0.080715 0.072301 0.035234 2.99724 1.73765 16.77691 0.080715 -0.072301 0.035234 1.28656 1.73765 19.12813 -0.080715 -0.072301 -0.035234 3.11937 0.94639 7.20257 -0.115515 0.057991 -0.047027 4.98050 0.94639 4.73789 0.115515 0.057991 0.047027 8.07641 2.63200 16.69926 0.115515 -0.057991 0.047027 6.21528 2.63200 19.16394 -0.115515 -0.057991 -0.047027 1.87754 1.55806 6.38497 -0.016931 -0.069788 -0.069994 6.22232 1.55806 5.55548 0.016931 -0.069788 0.069994 -0.68966 2.02034 17.55869 0.016931 0.069788 0.069994 4.97345 2.02034 18.34634 -0.016931 0.069788 -0.069994 2.73693 2.33109 3.78276 -0.003484 0.011129 -0.018037 5.36293 2.33109 8.15769 0.003484 0.011129 0.018037 -1.54905 1.24730 20.16090 0.003484 -0.011129 0.018037 5.83284 1.24730 15.74414 -0.003484 -0.011129 -0.018037 7.80072 0.35977 3.69199 -0.004954 0.048952 -0.059577 0.29915 0.35977 8.24847 0.004954 0.048952 0.059577 3.39506 3.21863 20.20984 0.004954 -0.048952 0.059577 10.89663 3.21863 15.65336 -0.004954 -0.048952 -0.059577 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4770877347 eV energy without entropy= -511.4770877347 energy(sigma->0) = -511.47708773 d Force = 0.1479176E-01[ 0.134E-01, 0.161E-01] d Energy = 0.1542360E-01-0.632E-03 d Force = 0.4629404E+00[ 0.461E+00, 0.465E+00] d Ewald = 0.3464382E+01-0.300E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015424 1 .order -0.015351 -0.016922 -0.013781 (g-gl).g = 0.697E-01 g.g = 0.725E-01 gl.gl = 0.226E+00 g(Force) = 0.708E-01 g(Stress)= 0.170E-02 ortho = 0.291E-02 gamma = 0.30867 trial = 0.23041 opt step = 0.92166 (harmonic = 1.24139) maximal distance =0.01102250 next E = -511.507248 (d E = -0.04558) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1825375E-01 (-0.6409330E+00) number of electron 319.9999980 magnetization augmentation part 24.4609016 magnetization free energy = -0.505688077875E+03 energy without entropy= -0.505688077875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4654637E-02 (-0.1296773E-01) number of electron 319.9999980 magnetization augmentation part 24.5118155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1706 1.1706 free energy = -0.505683423238E+03 energy without entropy= -0.505683423238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1796474E-02 (-0.1073676E-02) number of electron 319.9999980 magnetization augmentation part 24.5300923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 1.1813 1.4320 free energy = -0.505681626764E+03 energy without entropy= -0.505681626764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2374623E-03 (-0.1295282E-03) number of electron 319.9999980 magnetization augmentation part 24.5300923 magnetization free energy = -0.505681389302E+03 energy without entropy= -0.505681389302E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8912 2 -38.8912 3 -39.1995 4 -39.1995 5 -95.7305 6 -95.7305 7 -95.7305 8 -95.7305 9 -75.4055 10 -75.4055 11 -75.4055 12 -75.4055 13 -75.3406 14 -75.3406 15 -75.3406 16 -75.3406 17 -75.3363 18 -75.3363 19 -75.3363 20 -75.3363 21 -75.3701 22 -75.3701 23 -75.3701 24 -75.3701 25 -75.2847 26 -75.2847 27 -75.2847 28 -75.2847 29 -75.1046 30 -75.1047 31 -75.1046 32 -75.1047 33 -75.3681 34 -75.3681 35 -75.3681 36 -75.3681 37 -75.6730 38 -75.6730 39 -75.6730 40 -75.6730 41 -75.3464 42 -75.3465 43 -75.3464 44 -75.3465 45 -75.4271 46 -75.4271 47 -75.4271 48 -75.4271 49 -38.8814 50 -38.8814 51 -38.8814 52 -38.8814 53 -38.8133 54 -38.8132 55 -38.8133 56 -38.8132 57 -38.5850 58 -38.5851 59 -38.5850 60 -38.5851 61 -38.7405 62 -38.7405 63 -38.7405 64 -38.7405 65 -39.0078 66 -39.0078 67 -39.0078 68 -39.0078 69 -39.0226 70 -39.0226 71 -39.0226 72 -39.0226 73 -39.1547 74 -39.1547 75 -39.1547 76 -39.1547 77 -38.8763 78 -38.8763 79 -38.8763 80 -38.8763 81 -38.7411 82 -38.7411 83 -38.7411 84 -38.7411 85 -38.9466 86 -38.9465 87 -38.9466 88 -38.9465 89 -38.9567 90 -38.9567 91 -38.9567 92 -38.9567 93 -38.9546 94 -38.9546 95 -38.9546 96 -38.9546 E-fermi : -1.1756 XC(G=0): -8.3463 alpha+bet : -6.8080 Fermi energy: -1.1755713358 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1260 2.00000 2 -24.1248 2.00000 3 -24.1237 2.00000 4 -24.1225 2.00000 5 -20.5952 2.00000 6 -20.5849 2.00000 7 -20.4236 2.00000 8 -20.3712 2.00000 9 -20.3239 2.00000 10 -20.2786 2.00000 11 -20.1769 2.00000 12 -20.1754 2.00000 13 -20.1560 2.00000 14 -20.1440 2.00000 15 -20.1331 2.00000 16 -20.1243 2.00000 17 -20.0773 2.00000 18 -20.0747 2.00000 19 -20.0561 2.00000 20 -20.0153 2.00000 21 -20.0050 2.00000 22 -19.9828 2.00000 23 -19.9779 2.00000 24 -19.9584 2.00000 25 -19.9386 2.00000 26 -19.9149 2.00000 27 -19.8553 2.00000 28 -19.8376 2.00000 29 -19.7909 2.00000 30 -19.7889 2.00000 31 -19.7789 2.00000 32 -19.7638 2.00000 33 -19.7375 2.00000 34 -19.7188 2.00000 35 -19.7182 2.00000 36 -19.7117 2.00000 37 -19.6548 2.00000 38 -19.6435 2.00000 39 -19.6386 2.00000 40 -19.6203 2.00000 41 -10.0141 2.00000 42 -9.9761 2.00000 43 -9.9592 2.00000 44 -9.9190 2.00000 45 -8.7628 2.00000 46 -8.7442 2.00000 47 -8.6433 2.00000 48 -8.6018 2.00000 49 -8.5988 2.00000 50 -8.5848 2.00000 51 -8.5363 2.00000 52 -8.5178 2.00000 53 -8.4156 2.00000 54 -8.4049 2.00000 55 -8.4023 2.00000 56 -8.3489 2.00000 57 -8.3130 2.00000 58 -8.3103 2.00000 59 -8.2346 2.00000 60 -8.1819 2.00000 61 -8.0211 2.00000 62 -8.0171 2.00000 63 -8.0130 2.00000 64 -7.9614 2.00000 65 -7.8898 2.00000 66 -7.8756 2.00000 67 -7.8477 2.00000 68 -7.8331 2.00000 69 -7.2325 2.00000 70 -7.2197 2.00000 71 -7.1811 2.00000 72 -7.1808 2.00000 73 -7.0287 2.00000 74 -6.9571 2.00000 75 -6.8268 2.00000 76 -6.7295 2.00000 77 -6.6043 2.00000 78 -6.5838 2.00000 79 -6.4625 2.00000 80 -6.4509 2.00000 81 -5.9717 2.00000 82 -5.9495 2.00000 83 -5.9451 2.00000 84 -5.9023 2.00000 85 -5.4381 2.00000 86 -5.4166 2.00000 87 -5.2888 2.00000 88 -5.2629 2.00000 89 -5.0934 2.00000 90 -5.0823 2.00000 91 -4.9059 2.00000 92 -4.8336 2.00000 93 -4.8019 2.00000 94 -4.7869 2.00000 95 -4.7379 2.00000 96 -4.7317 2.00000 97 -4.6422 2.00000 98 -4.6417 2.00000 99 -4.5769 2.00000 100 -4.4500 2.00000 101 -4.4397 2.00000 102 -4.3949 2.00000 103 -4.3331 2.00000 104 -4.2928 2.00000 105 -3.8741 2.00000 106 -3.8188 2.00000 107 -3.7968 2.00000 108 -3.7794 2.00000 109 -3.7682 2.00000 110 -3.7317 2.00000 111 -3.7188 2.00000 112 -3.7150 2.00000 113 -3.6068 2.00000 114 -3.5917 2.00000 115 -3.5545 2.00000 116 -3.4930 2.00000 117 -3.4513 2.00000 118 -3.4354 2.00000 119 -3.4307 2.00000 120 -3.4185 2.00000 121 -3.3839 2.00000 122 -3.3810 2.00000 123 -3.3659 2.00000 124 -3.3567 2.00000 125 -3.1219 2.00000 126 -3.1118 2.00000 127 -3.0671 2.00000 128 -3.0661 2.00000 129 -2.8454 2.00000 130 -2.8430 2.00000 131 -2.4156 2.00000 132 -2.4151 2.00000 133 -2.3915 2.00000 134 -2.3839 2.00000 135 -2.3793 2.00000 136 -2.3775 2.00000 137 -2.2614 2.00000 138 -2.2150 2.00000 139 -2.1706 2.00000 140 -2.1660 2.00000 141 -2.1598 2.00000 142 -2.0800 2.00000 143 -2.0726 2.00000 144 -2.0137 2.00000 145 -1.8549 2.00000 146 -1.8419 2.00000 147 -1.8328 2.00000 148 -1.7930 2.00000 149 -1.7585 2.00000 150 -1.7515 2.00000 151 -1.7498 2.00000 152 -1.7342 2.00000 153 -1.7293 2.00000 154 -1.7269 2.00000 155 -1.7231 2.00000 156 -1.7090 2.00000 157 -1.6895 2.00000 158 -1.6281 2.00000 159 -1.5542 2.00000 160 -1.5328 2.00000 161 3.8836 0.00000 162 4.3224 0.00000 163 4.3560 0.00000 164 5.1958 0.00000 165 5.7491 0.00000 166 6.3941 0.00000 167 6.8189 0.00000 168 6.8928 0.00000 169 6.9183 0.00000 170 7.0930 0.00000 171 7.1252 0.00000 172 7.1866 0.00000 173 7.2166 0.00000 174 7.2442 0.00000 175 7.2975 0.00000 176 7.3128 0.00000 177 7.4311 0.00000 178 7.4361 0.00000 179 7.6082 0.00000 180 7.8001 0.00000 181 7.8302 0.00000 182 7.9159 0.00000 183 7.9658 0.00000 184 8.0004 0.00000 185 8.1517 0.00000 186 8.1626 0.00000 187 8.2507 0.00000 188 8.3524 0.00000 189 8.5152 0.00000 190 8.5417 0.00000 191 8.5998 0.00000 192 8.6732 0.00000 193 8.6989 0.00000 194 8.7318 0.00000 195 8.9962 0.00000 196 9.0010 0.00000 197 9.0069 0.00000 198 9.1694 0.00000 199 9.1818 0.00000 200 9.2040 0.00000 201 9.2388 0.00000 202 9.3601 0.00000 203 9.3908 0.00000 204 9.5260 0.00000 205 9.5695 0.00000 206 9.5946 0.00000 207 9.6377 0.00000 208 9.6555 0.00000 209 9.7787 0.00000 210 9.7991 0.00000 211 9.8036 0.00000 212 9.8048 0.00000 213 10.1824 0.00000 214 10.2248 0.00000 215 10.3242 0.00000 216 10.3300 0.00000 217 10.3516 0.00000 218 10.4386 0.00000 219 10.4528 0.00000 220 10.5920 0.00000 221 10.6419 0.00000 222 10.6543 0.00000 223 10.7074 0.00000 224 10.7955 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1204 2.00000 2 -24.1195 2.00000 3 -24.1187 2.00000 4 -24.1174 2.00000 5 -20.5671 2.00000 6 -20.5646 2.00000 7 -20.4391 2.00000 8 -20.4183 2.00000 9 -20.3411 2.00000 10 -20.3185 2.00000 11 -20.2732 2.00000 12 -20.2486 2.00000 13 -20.2180 2.00000 14 -20.1636 2.00000 15 -20.1494 2.00000 16 -20.1220 2.00000 17 -20.1101 2.00000 18 -20.0837 2.00000 19 -20.0656 2.00000 20 -20.0477 2.00000 21 -20.0435 2.00000 22 -20.0277 2.00000 23 -20.0036 2.00000 24 -19.9403 2.00000 25 -19.9220 2.00000 26 -19.9032 2.00000 27 -19.8932 2.00000 28 -19.8624 2.00000 29 -19.7795 2.00000 30 -19.7679 2.00000 31 -19.7460 2.00000 32 -19.7362 2.00000 33 -19.7196 2.00000 34 -19.6982 2.00000 35 -19.6756 2.00000 36 -19.6725 2.00000 37 -19.6045 2.00000 38 -19.5668 2.00000 39 -19.5297 2.00000 40 -19.5056 2.00000 41 -10.2215 2.00000 42 -10.1718 2.00000 43 -10.1393 2.00000 44 -10.0802 2.00000 45 -8.7348 2.00000 46 -8.7108 2.00000 47 -8.6019 2.00000 48 -8.5754 2.00000 49 -8.5384 2.00000 50 -8.4717 2.00000 51 -8.4279 2.00000 52 -8.3976 2.00000 53 -8.3679 2.00000 54 -8.3425 2.00000 55 -8.3094 2.00000 56 -8.2871 2.00000 57 -8.2255 2.00000 58 -8.2107 2.00000 59 -8.1920 2.00000 60 -8.1245 2.00000 61 -8.1156 2.00000 62 -8.0890 2.00000 63 -8.0444 2.00000 64 -7.9688 2.00000 65 -7.9496 2.00000 66 -7.8862 2.00000 67 -7.8110 2.00000 68 -7.7311 2.00000 69 -7.1174 2.00000 70 -7.1004 2.00000 71 -6.9764 2.00000 72 -6.9649 2.00000 73 -6.8858 2.00000 74 -6.8698 2.00000 75 -6.7876 2.00000 76 -6.7722 2.00000 77 -6.6387 2.00000 78 -6.6075 2.00000 79 -6.5110 2.00000 80 -6.5041 2.00000 81 -6.1493 2.00000 82 -6.1462 2.00000 83 -6.0024 2.00000 84 -5.9978 2.00000 85 -5.3999 2.00000 86 -5.3876 2.00000 87 -5.2561 2.00000 88 -5.1340 2.00000 89 -5.0571 2.00000 90 -5.0330 2.00000 91 -4.9644 2.00000 92 -4.9328 2.00000 93 -4.8790 2.00000 94 -4.8152 2.00000 95 -4.6934 2.00000 96 -4.6810 2.00000 97 -4.6635 2.00000 98 -4.6038 2.00000 99 -4.5960 2.00000 100 -4.5562 2.00000 101 -4.5022 2.00000 102 -4.4479 2.00000 103 -4.4205 2.00000 104 -4.3847 2.00000 105 -3.9972 2.00000 106 -3.9702 2.00000 107 -3.8775 2.00000 108 -3.8463 2.00000 109 -3.8210 2.00000 110 -3.7843 2.00000 111 -3.7329 2.00000 112 -3.7157 2.00000 113 -3.6686 2.00000 114 -3.5754 2.00000 115 -3.5618 2.00000 116 -3.5331 2.00000 117 -3.5004 2.00000 118 -3.4709 2.00000 119 -3.4472 2.00000 120 -3.4271 2.00000 121 -3.4093 2.00000 122 -3.3823 2.00000 123 -3.3468 2.00000 124 -3.3207 2.00000 125 -3.1430 2.00000 126 -3.1388 2.00000 127 -2.8844 2.00000 128 -2.8707 2.00000 129 -2.7462 2.00000 130 -2.7402 2.00000 131 -2.4988 2.00000 132 -2.4633 2.00000 133 -2.4489 2.00000 134 -2.4072 2.00000 135 -2.3582 2.00000 136 -2.3246 2.00000 137 -2.3031 2.00000 138 -2.2777 2.00000 139 -2.2569 2.00000 140 -2.1937 2.00000 141 -2.1422 2.00000 142 -2.1360 2.00000 143 -2.0584 2.00000 144 -2.0253 2.00000 145 -1.9429 2.00000 146 -1.8982 2.00000 147 -1.8421 2.00000 148 -1.8303 2.00000 149 -1.7851 2.00000 150 -1.7723 2.00000 151 -1.7571 2.00000 152 -1.7435 2.00000 153 -1.7346 2.00000 154 -1.7157 2.00000 155 -1.7093 2.00000 156 -1.6809 2.00000 157 -1.6386 2.00000 158 -1.6236 2.00000 159 -1.5859 2.00000 160 -1.4985 2.00000 161 4.6930 0.00000 162 4.9562 0.00000 163 5.1374 0.00000 164 5.7092 0.00000 165 6.1592 0.00000 166 6.3326 0.00000 167 6.4889 0.00000 168 6.5074 0.00000 169 6.8737 0.00000 170 6.8840 0.00000 171 6.9244 0.00000 172 7.0149 0.00000 173 7.1571 0.00000 174 7.2235 0.00000 175 7.3510 0.00000 176 7.4137 0.00000 177 7.4544 0.00000 178 7.5030 0.00000 179 7.5597 0.00000 180 7.6074 0.00000 181 7.6495 0.00000 182 7.6843 0.00000 183 7.8420 0.00000 184 7.9309 0.00000 185 7.9672 0.00000 186 8.0245 0.00000 187 8.0454 0.00000 188 8.0871 0.00000 189 8.2201 0.00000 190 8.3066 0.00000 191 8.3487 0.00000 192 8.4314 0.00000 193 8.4873 0.00000 194 8.6142 0.00000 195 8.7476 0.00000 196 8.8428 0.00000 197 8.8933 0.00000 198 8.9568 0.00000 199 9.0580 0.00000 200 9.1247 0.00000 201 9.3196 0.00000 202 9.3566 0.00000 203 9.3893 0.00000 204 9.4194 0.00000 205 9.5450 0.00000 206 9.6429 0.00000 207 9.6876 0.00000 208 9.7509 0.00000 209 9.8590 0.00000 210 9.9510 0.00000 211 10.0573 0.00000 212 10.1710 0.00000 213 10.1861 0.00000 214 10.2811 0.00000 215 10.3190 0.00000 216 10.3799 0.00000 217 10.4589 0.00000 218 10.4934 0.00000 219 10.5923 0.00000 220 10.6311 0.00000 221 10.6801 0.00000 222 10.7337 0.00000 223 10.7672 0.00000 224 10.8773 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1184 2.00000 2 -24.1176 2.00000 3 -24.1169 2.00000 4 -24.1161 2.00000 5 -20.5478 2.00000 6 -20.5445 2.00000 7 -20.4539 2.00000 8 -20.4495 2.00000 9 -20.3539 2.00000 10 -20.3392 2.00000 11 -20.2854 2.00000 12 -20.2665 2.00000 13 -20.1945 2.00000 14 -20.1849 2.00000 15 -20.1826 2.00000 16 -20.1330 2.00000 17 -20.1005 2.00000 18 -20.0920 2.00000 19 -20.0896 2.00000 20 -20.0633 2.00000 21 -20.0511 2.00000 22 -20.0370 2.00000 23 -19.9956 2.00000 24 -19.9900 2.00000 25 -19.9162 2.00000 26 -19.8901 2.00000 27 -19.8536 2.00000 28 -19.8425 2.00000 29 -19.7872 2.00000 30 -19.7582 2.00000 31 -19.7343 2.00000 32 -19.7126 2.00000 33 -19.7119 2.00000 34 -19.6936 2.00000 35 -19.6927 2.00000 36 -19.6879 2.00000 37 -19.5302 2.00000 38 -19.5291 2.00000 39 -19.5140 2.00000 40 -19.5135 2.00000 41 -10.2366 2.00000 42 -10.2319 2.00000 43 -10.1800 2.00000 44 -10.1745 2.00000 45 -8.7139 2.00000 46 -8.6595 2.00000 47 -8.6284 2.00000 48 -8.5244 2.00000 49 -8.5145 2.00000 50 -8.4843 2.00000 51 -8.4661 2.00000 52 -8.4120 2.00000 53 -8.3960 2.00000 54 -8.3743 2.00000 55 -8.3146 2.00000 56 -8.2644 2.00000 57 -8.2248 2.00000 58 -8.2040 2.00000 59 -8.2025 2.00000 60 -8.1661 2.00000 61 -8.0962 2.00000 62 -8.0804 2.00000 63 -8.0318 2.00000 64 -7.9846 2.00000 65 -7.7355 2.00000 66 -7.7332 2.00000 67 -7.6612 2.00000 68 -7.6585 2.00000 69 -7.1960 2.00000 70 -7.1823 2.00000 71 -7.0981 2.00000 72 -7.0682 2.00000 73 -6.7941 2.00000 74 -6.7773 2.00000 75 -6.7523 2.00000 76 -6.6979 2.00000 77 -6.6722 2.00000 78 -6.5746 2.00000 79 -6.4938 2.00000 80 -6.4594 2.00000 81 -6.1919 2.00000 82 -6.1904 2.00000 83 -6.0253 2.00000 84 -6.0210 2.00000 85 -5.3723 2.00000 86 -5.3693 2.00000 87 -5.2615 2.00000 88 -5.2453 2.00000 89 -5.0432 2.00000 90 -5.0253 2.00000 91 -5.0073 2.00000 92 -4.8982 2.00000 93 -4.8857 2.00000 94 -4.8672 2.00000 95 -4.7844 2.00000 96 -4.6910 2.00000 97 -4.6263 2.00000 98 -4.5917 2.00000 99 -4.5670 2.00000 100 -4.5159 2.00000 101 -4.4969 2.00000 102 -4.4854 2.00000 103 -4.3770 2.00000 104 -4.3669 2.00000 105 -4.0697 2.00000 106 -4.0070 2.00000 107 -3.9607 2.00000 108 -3.8453 2.00000 109 -3.8352 2.00000 110 -3.8133 2.00000 111 -3.7630 2.00000 112 -3.7412 2.00000 113 -3.7157 2.00000 114 -3.6101 2.00000 115 -3.5806 2.00000 116 -3.5158 2.00000 117 -3.5120 2.00000 118 -3.4644 2.00000 119 -3.4316 2.00000 120 -3.4168 2.00000 121 -3.4036 2.00000 122 -3.3703 2.00000 123 -3.3340 2.00000 124 -3.3186 2.00000 125 -3.0752 2.00000 126 -3.0620 2.00000 127 -2.9260 2.00000 128 -2.9090 2.00000 129 -2.7190 2.00000 130 -2.7175 2.00000 131 -2.5079 2.00000 132 -2.4838 2.00000 133 -2.4695 2.00000 134 -2.4469 2.00000 135 -2.3115 2.00000 136 -2.3094 2.00000 137 -2.3070 2.00000 138 -2.2794 2.00000 139 -2.2040 2.00000 140 -2.1921 2.00000 141 -2.1488 2.00000 142 -2.1413 2.00000 143 -2.0777 2.00000 144 -2.0367 2.00000 145 -1.9905 2.00000 146 -1.9606 2.00000 147 -1.8780 2.00000 148 -1.8160 2.00000 149 -1.8073 2.00000 150 -1.7786 2.00000 151 -1.7544 2.00000 152 -1.7496 2.00000 153 -1.7359 2.00000 154 -1.7062 2.00000 155 -1.6974 2.00000 156 -1.6719 2.00000 157 -1.6118 2.00000 158 -1.5894 2.00000 159 -1.5598 2.00000 160 -1.5503 2.00000 161 5.0258 0.00000 162 5.3538 0.00000 163 5.3668 0.00000 164 6.0369 0.00000 165 6.3163 0.00000 166 6.4438 0.00000 167 6.5837 0.00000 168 6.5899 0.00000 169 6.8186 0.00000 170 6.9018 0.00000 171 6.9141 0.00000 172 6.9881 0.00000 173 7.0046 0.00000 174 7.0290 0.00000 175 7.1948 0.00000 176 7.2380 0.00000 177 7.3528 0.00000 178 7.3690 0.00000 179 7.4588 0.00000 180 7.4940 0.00000 181 7.6200 0.00000 182 7.6208 0.00000 183 7.6482 0.00000 184 7.7544 0.00000 185 7.8095 0.00000 186 7.8654 0.00000 187 7.8736 0.00000 188 7.9362 0.00000 189 7.9789 0.00000 190 8.0848 0.00000 191 8.3405 0.00000 192 8.3718 0.00000 193 8.5268 0.00000 194 8.5302 0.00000 195 8.6642 0.00000 196 8.7263 0.00000 197 8.8070 0.00000 198 8.9674 0.00000 199 9.0242 0.00000 200 9.3183 0.00000 201 9.4645 0.00000 202 9.4847 0.00000 203 9.5547 0.00000 204 9.5743 0.00000 205 9.6795 0.00000 206 9.7327 0.00000 207 9.9011 0.00000 208 9.9216 0.00000 209 9.9860 0.00000 210 10.0752 0.00000 211 10.0767 0.00000 212 10.2172 0.00000 213 10.2839 0.00000 214 10.2845 0.00000 215 10.3407 0.00000 216 10.3596 0.00000 217 10.5374 0.00000 218 10.5776 0.00000 219 10.6309 0.00000 220 10.6706 0.00000 221 10.7074 0.00000 222 10.7603 0.00000 223 10.7932 0.00000 224 10.8596 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1223 2.00000 2 -24.1215 2.00000 3 -24.1202 2.00000 4 -24.1193 2.00000 5 -20.5760 2.00000 6 -20.5735 2.00000 7 -20.4222 2.00000 8 -20.4014 2.00000 9 -20.3449 2.00000 10 -20.3066 2.00000 11 -20.2314 2.00000 12 -20.2144 2.00000 13 -20.2087 2.00000 14 -20.1611 2.00000 15 -20.1306 2.00000 16 -20.1211 2.00000 17 -20.0939 2.00000 18 -20.0707 2.00000 19 -20.0677 2.00000 20 -20.0343 2.00000 21 -20.0294 2.00000 22 -20.0041 2.00000 23 -19.9883 2.00000 24 -19.9528 2.00000 25 -19.9258 2.00000 26 -19.9187 2.00000 27 -19.8852 2.00000 28 -19.8750 2.00000 29 -19.7940 2.00000 30 -19.7820 2.00000 31 -19.7602 2.00000 32 -19.7343 2.00000 33 -19.7281 2.00000 34 -19.7071 2.00000 35 -19.6968 2.00000 36 -19.6783 2.00000 37 -19.6139 2.00000 38 -19.5995 2.00000 39 -19.5698 2.00000 40 -19.5396 2.00000 41 -10.1380 2.00000 42 -10.0889 2.00000 43 -10.0671 2.00000 44 -10.0116 2.00000 45 -8.7373 2.00000 46 -8.7206 2.00000 47 -8.6038 2.00000 48 -8.5973 2.00000 49 -8.5567 2.00000 50 -8.5097 2.00000 51 -8.4589 2.00000 52 -8.4476 2.00000 53 -8.3887 2.00000 54 -8.3816 2.00000 55 -8.3493 2.00000 56 -8.2910 2.00000 57 -8.2468 2.00000 58 -8.2275 2.00000 59 -8.2147 2.00000 60 -8.1583 2.00000 61 -8.0893 2.00000 62 -8.0635 2.00000 63 -7.9897 2.00000 64 -7.9602 2.00000 65 -7.9051 2.00000 66 -7.8468 2.00000 67 -7.8424 2.00000 68 -7.8199 2.00000 69 -7.2242 2.00000 70 -7.1549 2.00000 71 -7.0394 2.00000 72 -6.9870 2.00000 73 -6.9728 2.00000 74 -6.9244 2.00000 75 -6.7908 2.00000 76 -6.7136 2.00000 77 -6.6693 2.00000 78 -6.6498 2.00000 79 -6.5638 2.00000 80 -6.5221 2.00000 81 -6.0592 2.00000 82 -6.0468 2.00000 83 -5.9745 2.00000 84 -5.9594 2.00000 85 -5.3963 2.00000 86 -5.3620 2.00000 87 -5.1906 2.00000 88 -5.1891 2.00000 89 -5.1341 2.00000 90 -5.0644 2.00000 91 -4.9283 2.00000 92 -4.9089 2.00000 93 -4.8419 2.00000 94 -4.8286 2.00000 95 -4.7578 2.00000 96 -4.7295 2.00000 97 -4.7093 2.00000 98 -4.6237 2.00000 99 -4.5780 2.00000 100 -4.5380 2.00000 101 -4.4896 2.00000 102 -4.4759 2.00000 103 -4.3516 2.00000 104 -4.3384 2.00000 105 -3.9169 2.00000 106 -3.8618 2.00000 107 -3.8335 2.00000 108 -3.7985 2.00000 109 -3.7835 2.00000 110 -3.7497 2.00000 111 -3.7175 2.00000 112 -3.7000 2.00000 113 -3.6437 2.00000 114 -3.6139 2.00000 115 -3.5496 2.00000 116 -3.5015 2.00000 117 -3.4758 2.00000 118 -3.4488 2.00000 119 -3.4374 2.00000 120 -3.4195 2.00000 121 -3.3970 2.00000 122 -3.3911 2.00000 123 -3.3500 2.00000 124 -3.3407 2.00000 125 -3.1410 2.00000 126 -3.1345 2.00000 127 -2.9412 2.00000 128 -2.9327 2.00000 129 -2.7820 2.00000 130 -2.7704 2.00000 131 -2.4658 2.00000 132 -2.4489 2.00000 133 -2.4105 2.00000 134 -2.3891 2.00000 135 -2.3837 2.00000 136 -2.3373 2.00000 137 -2.3019 2.00000 138 -2.2639 2.00000 139 -2.2404 2.00000 140 -2.1905 2.00000 141 -2.1316 2.00000 142 -2.1196 2.00000 143 -2.0482 2.00000 144 -2.0279 2.00000 145 -1.9205 2.00000 146 -1.8681 2.00000 147 -1.8389 2.00000 148 -1.8039 2.00000 149 -1.7723 2.00000 150 -1.7626 2.00000 151 -1.7487 2.00000 152 -1.7399 2.00000 153 -1.7336 2.00000 154 -1.7120 2.00000 155 -1.6974 2.00000 156 -1.6819 2.00000 157 -1.6765 2.00000 158 -1.6439 2.00000 159 -1.5810 2.00000 160 -1.5208 2.00000 161 4.3258 0.00000 162 4.6150 0.00000 163 4.8214 0.00000 164 5.4316 0.00000 165 5.9830 0.00000 166 6.4208 0.00000 167 6.6834 0.00000 168 6.7859 0.00000 169 6.9323 0.00000 170 6.9457 0.00000 171 7.0508 0.00000 172 7.1042 0.00000 173 7.1715 0.00000 174 7.2716 0.00000 175 7.3095 0.00000 176 7.3511 0.00000 177 7.3833 0.00000 178 7.4384 0.00000 179 7.5917 0.00000 180 7.6669 0.00000 181 7.8055 0.00000 182 7.8220 0.00000 183 7.9179 0.00000 184 7.9417 0.00000 185 8.0066 0.00000 186 8.0456 0.00000 187 8.1288 0.00000 188 8.2479 0.00000 189 8.3128 0.00000 190 8.3968 0.00000 191 8.4367 0.00000 192 8.5134 0.00000 193 8.5922 0.00000 194 8.7191 0.00000 195 8.7612 0.00000 196 8.8154 0.00000 197 8.8433 0.00000 198 8.9361 0.00000 199 9.0229 0.00000 200 9.1583 0.00000 201 9.2439 0.00000 202 9.2861 0.00000 203 9.3727 0.00000 204 9.4758 0.00000 205 9.4822 0.00000 206 9.6197 0.00000 207 9.6647 0.00000 208 9.7290 0.00000 209 9.7858 0.00000 210 9.8836 0.00000 211 9.9961 0.00000 212 10.0490 0.00000 213 10.1953 0.00000 214 10.2323 0.00000 215 10.3202 0.00000 216 10.3376 0.00000 217 10.4810 0.00000 218 10.5182 0.00000 219 10.5330 0.00000 220 10.6075 0.00000 221 10.6457 0.00000 222 10.6667 0.00000 223 10.7745 0.00000 224 10.8650 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1172 2.00000 2 -24.1169 2.00000 3 -24.1157 2.00000 4 -24.1150 2.00000 5 -20.5539 2.00000 6 -20.5537 2.00000 7 -20.4579 2.00000 8 -20.4545 2.00000 9 -20.3250 2.00000 10 -20.3071 2.00000 11 -20.2696 2.00000 12 -20.2424 2.00000 13 -20.2227 2.00000 14 -20.1879 2.00000 15 -20.1607 2.00000 16 -20.1526 2.00000 17 -20.1086 2.00000 18 -20.0889 2.00000 19 -20.0792 2.00000 20 -20.0526 2.00000 21 -20.0272 2.00000 22 -20.0186 2.00000 23 -19.9921 2.00000 24 -19.9871 2.00000 25 -19.9616 2.00000 26 -19.9362 2.00000 27 -19.9032 2.00000 28 -19.8808 2.00000 29 -19.7777 2.00000 30 -19.7671 2.00000 31 -19.7552 2.00000 32 -19.7250 2.00000 33 -19.7144 2.00000 34 -19.6879 2.00000 35 -19.6816 2.00000 36 -19.6575 2.00000 37 -19.5361 2.00000 38 -19.5252 2.00000 39 -19.5085 2.00000 40 -19.4828 2.00000 41 -10.2505 2.00000 42 -10.1983 2.00000 43 -10.1604 2.00000 44 -10.1029 2.00000 45 -8.6807 2.00000 46 -8.6511 2.00000 47 -8.5967 2.00000 48 -8.5362 2.00000 49 -8.5262 2.00000 50 -8.4989 2.00000 51 -8.4758 2.00000 52 -8.4176 2.00000 53 -8.3897 2.00000 54 -8.3453 2.00000 55 -8.3227 2.00000 56 -8.2533 2.00000 57 -8.2259 2.00000 58 -8.1699 2.00000 59 -8.1542 2.00000 60 -8.1116 2.00000 61 -8.0900 2.00000 62 -8.0424 2.00000 63 -7.9854 2.00000 64 -7.9383 2.00000 65 -7.7818 2.00000 66 -7.7415 2.00000 67 -7.7085 2.00000 68 -7.6949 2.00000 69 -7.1920 2.00000 70 -7.1065 2.00000 71 -7.0623 2.00000 72 -7.0349 2.00000 73 -6.9804 2.00000 74 -6.9621 2.00000 75 -6.8227 2.00000 76 -6.8094 2.00000 77 -6.6180 2.00000 78 -6.5955 2.00000 79 -6.5503 2.00000 80 -6.4941 2.00000 81 -6.1225 2.00000 82 -6.1153 2.00000 83 -6.0021 2.00000 84 -5.9850 2.00000 85 -5.3537 2.00000 86 -5.3399 2.00000 87 -5.2430 2.00000 88 -5.1577 2.00000 89 -5.1203 2.00000 90 -5.0725 2.00000 91 -5.0050 2.00000 92 -4.9822 2.00000 93 -4.9468 2.00000 94 -4.9150 2.00000 95 -4.8926 2.00000 96 -4.8060 2.00000 97 -4.7651 2.00000 98 -4.7248 2.00000 99 -4.6582 2.00000 100 -4.6188 2.00000 101 -4.4870 2.00000 102 -4.4339 2.00000 103 -4.3536 2.00000 104 -4.3385 2.00000 105 -3.9092 2.00000 106 -3.8985 2.00000 107 -3.8696 2.00000 108 -3.8487 2.00000 109 -3.8217 2.00000 110 -3.7436 2.00000 111 -3.7323 2.00000 112 -3.6848 2.00000 113 -3.6756 2.00000 114 -3.5612 2.00000 115 -3.5444 2.00000 116 -3.4957 2.00000 117 -3.4765 2.00000 118 -3.4666 2.00000 119 -3.4459 2.00000 120 -3.4306 2.00000 121 -3.3741 2.00000 122 -3.3713 2.00000 123 -3.3277 2.00000 124 -3.3216 2.00000 125 -3.0974 2.00000 126 -3.0939 2.00000 127 -2.8277 2.00000 128 -2.8193 2.00000 129 -2.6779 2.00000 130 -2.6436 2.00000 131 -2.5448 2.00000 132 -2.5046 2.00000 133 -2.4948 2.00000 134 -2.4120 2.00000 135 -2.3781 2.00000 136 -2.3490 2.00000 137 -2.3139 2.00000 138 -2.3016 2.00000 139 -2.2725 2.00000 140 -2.2528 2.00000 141 -2.1873 2.00000 142 -2.1403 2.00000 143 -2.0504 2.00000 144 -2.0199 2.00000 145 -1.9770 2.00000 146 -1.9076 2.00000 147 -1.8359 2.00000 148 -1.8140 2.00000 149 -1.7871 2.00000 150 -1.7793 2.00000 151 -1.7389 2.00000 152 -1.7230 2.00000 153 -1.7101 2.00000 154 -1.7009 2.00000 155 -1.6845 2.00000 156 -1.6739 2.00000 157 -1.6534 2.00000 158 -1.6431 2.00000 159 -1.6215 2.00000 160 -1.5449 2.00000 161 5.0773 0.00000 162 5.2159 0.00000 163 5.5153 0.00000 164 5.8327 0.00000 165 6.3373 0.00000 166 6.4104 0.00000 167 6.5076 0.00000 168 6.6514 0.00000 169 6.7805 0.00000 170 6.8062 0.00000 171 6.9470 0.00000 172 7.0382 0.00000 173 7.1132 0.00000 174 7.1861 0.00000 175 7.2232 0.00000 176 7.3221 0.00000 177 7.3972 0.00000 178 7.4126 0.00000 179 7.4370 0.00000 180 7.5421 0.00000 181 7.5797 0.00000 182 7.6054 0.00000 183 7.7236 0.00000 184 7.7504 0.00000 185 7.8148 0.00000 186 7.8487 0.00000 187 7.9038 0.00000 188 8.0086 0.00000 189 8.1053 0.00000 190 8.1839 0.00000 191 8.2303 0.00000 192 8.2919 0.00000 193 8.4087 0.00000 194 8.5278 0.00000 195 8.5747 0.00000 196 8.6594 0.00000 197 8.7469 0.00000 198 8.8620 0.00000 199 8.8794 0.00000 200 8.9167 0.00000 201 9.1857 0.00000 202 9.2693 0.00000 203 9.3006 0.00000 204 9.5077 0.00000 205 9.6425 0.00000 206 9.6724 0.00000 207 9.7660 0.00000 208 9.7781 0.00000 209 9.9358 0.00000 210 9.9994 0.00000 211 10.0703 0.00000 212 10.1231 0.00000 213 10.2134 0.00000 214 10.3064 0.00000 215 10.3586 0.00000 216 10.4126 0.00000 217 10.5047 0.00000 218 10.5415 0.00000 219 10.6073 0.00000 220 10.6156 0.00000 221 10.7250 0.00000 222 10.8279 0.00000 223 10.8635 0.00000 224 10.9193 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1145 2.00000 2 -24.1138 2.00000 3 -24.1133 2.00000 4 -24.1126 2.00000 5 -20.5308 2.00000 6 -20.5297 2.00000 7 -20.5073 2.00000 8 -20.5060 2.00000 9 -20.2931 2.00000 10 -20.2677 2.00000 11 -20.2491 2.00000 12 -20.2354 2.00000 13 -20.2244 2.00000 14 -20.1952 2.00000 15 -20.1848 2.00000 16 -20.1761 2.00000 17 -20.1485 2.00000 18 -20.1134 2.00000 19 -20.0642 2.00000 20 -20.0498 2.00000 21 -20.0401 2.00000 22 -20.0392 2.00000 23 -20.0262 2.00000 24 -20.0220 2.00000 25 -19.9954 2.00000 26 -19.9481 2.00000 27 -19.8794 2.00000 28 -19.8648 2.00000 29 -19.7990 2.00000 30 -19.7805 2.00000 31 -19.7447 2.00000 32 -19.7203 2.00000 33 -19.6899 2.00000 34 -19.6858 2.00000 35 -19.6616 2.00000 36 -19.6472 2.00000 37 -19.4985 2.00000 38 -19.4915 2.00000 39 -19.4729 2.00000 40 -19.4682 2.00000 41 -10.2858 2.00000 42 -10.2590 2.00000 43 -10.1748 2.00000 44 -10.1439 2.00000 45 -8.6145 2.00000 46 -8.6136 2.00000 47 -8.6132 2.00000 48 -8.5953 2.00000 49 -8.4768 2.00000 50 -8.4611 2.00000 51 -8.4236 2.00000 52 -8.3922 2.00000 53 -8.3701 2.00000 54 -8.3372 2.00000 55 -8.2631 2.00000 56 -8.2598 2.00000 57 -8.2200 2.00000 58 -8.2062 2.00000 59 -8.1202 2.00000 60 -8.1199 2.00000 61 -8.0905 2.00000 62 -7.9956 2.00000 63 -7.8993 2.00000 64 -7.8907 2.00000 65 -7.7548 2.00000 66 -7.6971 2.00000 67 -7.6008 2.00000 68 -7.5853 2.00000 69 -7.2051 2.00000 70 -7.1877 2.00000 71 -7.1773 2.00000 72 -7.1169 2.00000 73 -7.0932 2.00000 74 -7.0422 2.00000 75 -6.8783 2.00000 76 -6.8661 2.00000 77 -6.5360 2.00000 78 -6.5125 2.00000 79 -6.4334 2.00000 80 -6.4203 2.00000 81 -6.1149 2.00000 82 -6.0967 2.00000 83 -5.9938 2.00000 84 -5.9920 2.00000 85 -5.3366 2.00000 86 -5.3213 2.00000 87 -5.2462 2.00000 88 -5.2436 2.00000 89 -5.1302 2.00000 90 -5.1203 2.00000 91 -5.0967 2.00000 92 -5.0092 2.00000 93 -5.0075 2.00000 94 -4.9961 2.00000 95 -4.9266 2.00000 96 -4.9055 2.00000 97 -4.8908 2.00000 98 -4.8005 2.00000 99 -4.7124 2.00000 100 -4.6421 2.00000 101 -4.5463 2.00000 102 -4.3595 2.00000 103 -4.3500 2.00000 104 -4.2759 2.00000 105 -3.9764 2.00000 106 -3.9260 2.00000 107 -3.8976 2.00000 108 -3.8444 2.00000 109 -3.7669 2.00000 110 -3.7299 2.00000 111 -3.6803 2.00000 112 -3.6664 2.00000 113 -3.5654 2.00000 114 -3.5468 2.00000 115 -3.4986 2.00000 116 -3.4913 2.00000 117 -3.4787 2.00000 118 -3.4739 2.00000 119 -3.4666 2.00000 120 -3.4594 2.00000 121 -3.3608 2.00000 122 -3.3472 2.00000 123 -3.3223 2.00000 124 -3.3181 2.00000 125 -3.0676 2.00000 126 -3.0660 2.00000 127 -2.7683 2.00000 128 -2.7658 2.00000 129 -2.6075 2.00000 130 -2.5712 2.00000 131 -2.5708 2.00000 132 -2.5200 2.00000 133 -2.5057 2.00000 134 -2.4533 2.00000 135 -2.4158 2.00000 136 -2.3652 2.00000 137 -2.3302 2.00000 138 -2.3194 2.00000 139 -2.2900 2.00000 140 -2.2622 2.00000 141 -2.2393 2.00000 142 -2.2238 2.00000 143 -2.0428 2.00000 144 -1.9894 2.00000 145 -1.9813 2.00000 146 -1.9261 2.00000 147 -1.8389 2.00000 148 -1.8154 2.00000 149 -1.8083 2.00000 150 -1.7511 2.00000 151 -1.7472 2.00000 152 -1.7236 2.00000 153 -1.7201 2.00000 154 -1.6880 2.00000 155 -1.6829 2.00000 156 -1.6751 2.00000 157 -1.6499 2.00000 158 -1.6221 2.00000 159 -1.6112 2.00000 160 -1.5985 2.00000 161 5.8513 0.00000 162 5.8517 0.00000 163 6.0371 0.00000 164 6.0401 0.00000 165 6.2170 0.00000 166 6.2907 0.00000 167 6.3914 0.00000 168 6.5856 0.00000 169 6.6341 0.00000 170 6.7953 0.00000 171 6.8869 0.00000 172 6.9061 0.00000 173 7.0423 0.00000 174 7.0972 0.00000 175 7.1856 0.00000 176 7.2237 0.00000 177 7.3210 0.00000 178 7.4212 0.00000 179 7.4359 0.00000 180 7.4650 0.00000 181 7.4882 0.00000 182 7.5643 0.00000 183 7.5784 0.00000 184 7.6760 0.00000 185 7.7452 0.00000 186 7.7564 0.00000 187 7.7999 0.00000 188 7.8088 0.00000 189 7.8633 0.00000 190 8.0045 0.00000 191 8.0289 0.00000 192 8.1616 0.00000 193 8.2473 0.00000 194 8.4291 0.00000 195 8.4785 0.00000 196 8.4875 0.00000 197 8.5876 0.00000 198 8.6993 0.00000 199 8.7704 0.00000 200 8.8366 0.00000 201 8.9580 0.00000 202 9.2527 0.00000 203 9.2844 0.00000 204 9.5761 0.00000 205 9.6260 0.00000 206 9.6404 0.00000 207 9.9520 0.00000 208 9.9603 0.00000 209 10.0250 0.00000 210 10.0449 0.00000 211 10.0788 0.00000 212 10.1605 0.00000 213 10.3230 0.00000 214 10.3659 0.00000 215 10.4783 0.00000 216 10.4808 0.00000 217 10.5996 0.00000 218 10.7247 0.00000 219 10.7479 0.00000 220 10.8338 0.00000 221 10.8580 0.00000 222 10.9631 0.00000 223 11.0199 0.00000 224 11.1394 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1175 2.00000 2 -24.1169 2.00000 3 -24.1161 2.00000 4 -24.1149 2.00000 5 -20.5541 2.00000 6 -20.5521 2.00000 7 -20.4597 2.00000 8 -20.4500 2.00000 9 -20.3233 2.00000 10 -20.3086 2.00000 11 -20.2953 2.00000 12 -20.2684 2.00000 13 -20.2422 2.00000 14 -20.1963 2.00000 15 -20.1555 2.00000 16 -20.1350 2.00000 17 -20.1202 2.00000 18 -20.1029 2.00000 19 -20.0681 2.00000 20 -20.0560 2.00000 21 -20.0396 2.00000 22 -20.0237 2.00000 23 -19.9906 2.00000 24 -19.9807 2.00000 25 -19.9294 2.00000 26 -19.9208 2.00000 27 -19.8856 2.00000 28 -19.8753 2.00000 29 -19.7862 2.00000 30 -19.7552 2.00000 31 -19.7378 2.00000 32 -19.7301 2.00000 33 -19.7098 2.00000 34 -19.6935 2.00000 35 -19.6779 2.00000 36 -19.6579 2.00000 37 -19.5445 2.00000 38 -19.5329 2.00000 39 -19.4944 2.00000 40 -19.4761 2.00000 41 -10.2817 2.00000 42 -10.2156 2.00000 43 -10.2017 2.00000 44 -10.1286 2.00000 45 -8.7041 2.00000 46 -8.6563 2.00000 47 -8.6221 2.00000 48 -8.5355 2.00000 49 -8.5108 2.00000 50 -8.4844 2.00000 51 -8.4302 2.00000 52 -8.4127 2.00000 53 -8.3839 2.00000 54 -8.3541 2.00000 55 -8.3246 2.00000 56 -8.2444 2.00000 57 -8.2174 2.00000 58 -8.2030 2.00000 59 -8.1518 2.00000 60 -8.1125 2.00000 61 -8.1024 2.00000 62 -8.0726 2.00000 63 -8.0257 2.00000 64 -7.9992 2.00000 65 -7.8313 2.00000 66 -7.8037 2.00000 67 -7.6744 2.00000 68 -7.6097 2.00000 69 -7.1420 2.00000 70 -7.0724 2.00000 71 -7.0051 2.00000 72 -6.9268 2.00000 73 -6.9095 2.00000 74 -6.8786 2.00000 75 -6.8522 2.00000 76 -6.7610 2.00000 77 -6.6652 2.00000 78 -6.5739 2.00000 79 -6.5370 2.00000 80 -6.4594 2.00000 81 -6.1793 2.00000 82 -6.1747 2.00000 83 -6.0239 2.00000 84 -6.0174 2.00000 85 -5.3926 2.00000 86 -5.3648 2.00000 87 -5.2861 2.00000 88 -5.1604 2.00000 89 -5.0948 2.00000 90 -5.0597 2.00000 91 -4.9838 2.00000 92 -4.9779 2.00000 93 -4.8878 2.00000 94 -4.8385 2.00000 95 -4.7969 2.00000 96 -4.7698 2.00000 97 -4.7172 2.00000 98 -4.6590 2.00000 99 -4.6142 2.00000 100 -4.5868 2.00000 101 -4.4588 2.00000 102 -4.4451 2.00000 103 -4.4100 2.00000 104 -4.3614 2.00000 105 -3.9751 2.00000 106 -3.9692 2.00000 107 -3.9038 2.00000 108 -3.8834 2.00000 109 -3.8241 2.00000 110 -3.7972 2.00000 111 -3.7682 2.00000 112 -3.7534 2.00000 113 -3.6925 2.00000 114 -3.5750 2.00000 115 -3.5602 2.00000 116 -3.5017 2.00000 117 -3.4926 2.00000 118 -3.4786 2.00000 119 -3.4393 2.00000 120 -3.4201 2.00000 121 -3.3867 2.00000 122 -3.3625 2.00000 123 -3.3339 2.00000 124 -3.3256 2.00000 125 -3.1161 2.00000 126 -3.1041 2.00000 127 -2.8075 2.00000 128 -2.7986 2.00000 129 -2.7153 2.00000 130 -2.6311 2.00000 131 -2.5842 2.00000 132 -2.5203 2.00000 133 -2.4975 2.00000 134 -2.3635 2.00000 135 -2.3535 2.00000 136 -2.3383 2.00000 137 -2.3110 2.00000 138 -2.2966 2.00000 139 -2.2716 2.00000 140 -2.2326 2.00000 141 -2.2110 2.00000 142 -2.1485 2.00000 143 -2.0404 2.00000 144 -2.0296 2.00000 145 -1.9811 2.00000 146 -1.9138 2.00000 147 -1.8513 2.00000 148 -1.8338 2.00000 149 -1.7906 2.00000 150 -1.7830 2.00000 151 -1.7479 2.00000 152 -1.7272 2.00000 153 -1.7251 2.00000 154 -1.7068 2.00000 155 -1.6950 2.00000 156 -1.6679 2.00000 157 -1.6357 2.00000 158 -1.6254 2.00000 159 -1.6091 2.00000 160 -1.5120 2.00000 161 5.3250 0.00000 162 5.4537 0.00000 163 5.6835 0.00000 164 5.9700 0.00000 165 6.0538 0.00000 166 6.1832 0.00000 167 6.3051 0.00000 168 6.5461 0.00000 169 6.6937 0.00000 170 6.7501 0.00000 171 6.7985 0.00000 172 7.0800 0.00000 173 7.1283 0.00000 174 7.2019 0.00000 175 7.2924 0.00000 176 7.3212 0.00000 177 7.3738 0.00000 178 7.4245 0.00000 179 7.4568 0.00000 180 7.5288 0.00000 181 7.5596 0.00000 182 7.6205 0.00000 183 7.6814 0.00000 184 7.7489 0.00000 185 7.8298 0.00000 186 7.8882 0.00000 187 7.9701 0.00000 188 7.9974 0.00000 189 8.0856 0.00000 190 8.1667 0.00000 191 8.2265 0.00000 192 8.3535 0.00000 193 8.4761 0.00000 194 8.5687 0.00000 195 8.6886 0.00000 196 8.7712 0.00000 197 8.8261 0.00000 198 8.9566 0.00000 199 9.0234 0.00000 200 9.1097 0.00000 201 9.2725 0.00000 202 9.3724 0.00000 203 9.4292 0.00000 204 9.4806 0.00000 205 9.5215 0.00000 206 9.6387 0.00000 207 9.7327 0.00000 208 9.8244 0.00000 209 9.8869 0.00000 210 9.9995 0.00000 211 10.0153 0.00000 212 10.0339 0.00000 213 10.1181 0.00000 214 10.2566 0.00000 215 10.4112 0.00000 216 10.4305 0.00000 217 10.4948 0.00000 218 10.5572 0.00000 219 10.5770 0.00000 220 10.6107 0.00000 221 10.7010 0.00000 222 10.7892 0.00000 223 10.8362 0.00000 224 10.8937 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.583 0.000 0.000 0.000 0.000 0.000 0.000 9.583 30.495 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7.075 0.001 -0.000 10.442 0.001 -0.001 0.000 0.000 0.001 7.075 0.001 0.001 10.442 0.001 0.000 0.000 -0.000 0.001 7.076 -0.001 0.001 10.444 0.000 0.000 10.442 0.001 -0.001 14.553 0.002 -0.001 0.000 0.000 0.001 10.442 0.001 0.002 14.553 0.002 0.000 0.000 -0.001 0.001 10.444 -0.001 0.002 14.556 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.926 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.005 -0.001 0.003 0.007 -0.004 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.114 -0.001 0.003 -0.013 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.114 0.002 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.108 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.012 0.003 0.007 -0.012 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.004 0.001 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.013 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.016 -0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2849312 Edisp (eV): -5.82315 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 461.62487 461.62487 461.62487 Ewald -3684.84604 -3122.95906 -3770.70656 -0.00000 -0.00000 1024.67099 Hartree 2566.14809 2815.72417 2575.73973 -0.00002 -0.00000 426.70048 E(xc) -1474.61738 -1472.10689 -1475.21114 0.00024 0.00003 3.53930 Local -3381.59876 -4118.36551 -3336.54263 0.00306 -0.00004 -1295.20212 n-local -850.66777 -852.62458 -853.29045 -0.00050 0.00017 3.50859 augment 214.68396 210.08807 216.72883 -0.00124 -0.00021 -10.05813 Kinetic 6157.18400 6087.45488 6191.33471 -0.00010 0.00027 -153.39199 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.99613 -7.81675 -8.16799 0.00000 0.00000 0.25325 ------------------------------------------------------------------------------------- Total -0.08516 1.01920 1.50937 0.00000 0.00000 0.02037 in kB -0.15951 1.90904 2.82716 0.00000 0.00000 0.03815 external pressure = 1.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 855.37 direct lattice vectors reciprocal lattice vectors 9.997948372 0.000000000 -0.045088228 0.100092565 -0.139780874 0.015975394 4.998974186 3.577027294 -0.022544114 0.000000000 0.279561747 0.000000000 -3.820186153 0.000000000 23.935073503 0.000188552 0.000000000 0.041809786 length of vectors 9.998050040 6.146981000 24.238019017 0.172662757 0.279561747 0.041810211 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.295E-12 -.102E-12 -.271E-12 0.115E-13 0.134E-12 0.571E-12 -.162E-26 0.000E+00 0.000E+00 0.356E-13 -.593E-14 -.995E-13 0.171E-12 0.213E-12 -.793E-13 -.231E-11 0.378E-12 -.349E-12 0.808E-26 0.000E+00 0.000E+00 0.708E-13 0.144E-12 -.515E-12 0.479E-06 -.380E+01 0.583E-05 0.471E-11 0.323E+01 -.861E-12 0.273E-16 0.647E+00 -.462E-18 0.182E-06 0.903E-03 -.383E-06 -.479E-06 0.380E+01 -.583E-05 -.510E-11 -.323E+01 0.813E-12 -.367E-16 -.647E+00 0.456E-18 -.182E-06 -.903E-03 0.383E-06 -.880E+01 -.116E+01 -.251E+02 0.955E+01 0.950E+00 0.252E+02 -.738E+00 0.153E+00 -.102E+00 -.201E-01 -.571E-02 0.407E-01 0.880E+01 -.116E+01 0.251E+02 -.955E+01 0.950E+00 -.252E+02 0.738E+00 0.153E+00 0.102E+00 0.202E-01 -.571E-02 -.407E-01 0.880E+01 0.116E+01 0.251E+02 -.955E+01 -.950E+00 -.252E+02 0.738E+00 -.153E+00 0.102E+00 0.201E-01 0.571E-02 -.407E-01 -.880E+01 0.116E+01 -.251E+02 0.955E+01 -.950E+00 0.252E+02 -.738E+00 -.153E+00 -.102E+00 -.202E-01 0.571E-02 0.407E-01 0.139E+03 -.154E+03 -.597E+02 -.167E+03 0.183E+03 0.692E+02 0.280E+02 -.292E+02 -.950E+01 -.606E-02 0.539E-02 0.505E-01 -.139E+03 -.154E+03 0.597E+02 0.167E+03 0.183E+03 -.692E+02 -.280E+02 -.292E+02 0.950E+01 0.606E-02 0.539E-02 -.505E-01 -.139E+03 0.154E+03 0.597E+02 0.167E+03 -.183E+03 -.692E+02 -.280E+02 0.292E+02 0.950E+01 0.606E-02 -.539E-02 -.505E-01 0.139E+03 0.154E+03 -.597E+02 -.167E+03 -.183E+03 0.692E+02 0.280E+02 0.292E+02 -.950E+01 -.606E-02 -.539E-02 0.505E-01 -.157E+03 0.603E+01 -.168E+03 0.187E+03 -.696E+01 0.199E+03 -.300E+02 0.931E+00 -.309E+02 0.218E-02 -.284E-02 0.299E-01 0.157E+03 0.603E+01 0.168E+03 -.187E+03 -.696E+01 -.199E+03 0.300E+02 0.931E+00 0.309E+02 -.218E-02 -.283E-02 -.300E-01 0.157E+03 -.603E+01 0.168E+03 -.187E+03 0.696E+01 -.199E+03 0.300E+02 -.931E+00 0.309E+02 -.218E-02 0.284E-02 -.299E-01 -.157E+03 -.603E+01 -.168E+03 0.187E+03 0.696E+01 0.199E+03 -.300E+02 -.931E+00 -.309E+02 0.218E-02 0.283E-02 0.300E-01 -.111E+03 -.605E+02 0.202E+03 0.128E+03 0.696E+02 -.240E+03 -.169E+02 -.908E+01 0.381E+02 0.116E-01 0.980E-03 0.480E-02 0.111E+03 -.605E+02 -.202E+03 -.128E+03 0.696E+02 0.240E+03 0.169E+02 -.908E+01 -.381E+02 -.116E-01 0.981E-03 -.480E-02 0.111E+03 0.605E+02 -.202E+03 -.128E+03 -.696E+02 0.240E+03 0.169E+02 0.908E+01 -.381E+02 -.116E-01 -.980E-03 -.480E-02 -.111E+03 0.605E+02 0.202E+03 0.128E+03 -.696E+02 -.240E+03 -.169E+02 0.908E+01 0.381E+02 0.116E-01 -.981E-03 0.480E-02 0.994E+02 0.209E+03 -.149E+02 -.119E+03 -.247E+03 0.133E+02 0.198E+02 0.374E+02 0.161E+01 -.109E-01 -.709E-02 0.332E-01 -.994E+02 0.209E+03 0.149E+02 0.119E+03 -.247E+03 -.133E+02 -.198E+02 0.374E+02 -.161E+01 0.109E-01 -.709E-02 -.332E-01 -.994E+02 -.209E+03 0.149E+02 0.119E+03 0.247E+03 -.133E+02 -.198E+02 -.374E+02 -.161E+01 0.109E-01 0.709E-02 -.332E-01 0.994E+02 -.209E+03 -.149E+02 -.119E+03 0.247E+03 0.133E+02 0.198E+02 -.374E+02 0.161E+01 -.109E-01 0.709E-02 0.332E-01 -.319E+02 -.294E+02 0.417E+02 0.384E+02 0.186E+02 -.748E+02 -.658E+01 0.109E+02 0.330E+02 -.996E-02 -.919E-02 0.222E-01 0.319E+02 -.294E+02 -.417E+02 -.384E+02 0.186E+02 0.748E+02 0.658E+01 0.109E+02 -.330E+02 0.996E-02 -.919E-02 -.223E-01 0.319E+02 0.294E+02 -.417E+02 -.384E+02 -.186E+02 0.748E+02 0.658E+01 -.109E+02 -.330E+02 0.996E-02 0.919E-02 -.222E-01 -.319E+02 0.294E+02 0.417E+02 0.384E+02 -.186E+02 -.748E+02 -.658E+01 -.109E+02 0.330E+02 -.996E-02 0.919E-02 0.223E-01 0.417E+02 -.284E+02 -.594E+01 -.545E+02 0.593E+02 -.405E+01 0.129E+02 -.310E+02 0.100E+02 0.573E-02 0.943E-03 0.972E-02 -.417E+02 -.284E+02 0.594E+01 0.545E+02 0.593E+02 0.405E+01 -.129E+02 -.310E+02 -.100E+02 -.573E-02 0.943E-03 -.972E-02 -.417E+02 0.284E+02 0.594E+01 0.545E+02 -.593E+02 0.405E+01 -.129E+02 0.310E+02 -.100E+02 -.573E-02 -.943E-03 -.972E-02 0.417E+02 0.284E+02 -.594E+01 -.545E+02 -.593E+02 -.405E+01 0.129E+02 0.310E+02 0.100E+02 0.573E-02 -.943E-03 0.972E-02 -.389E+01 0.488E+02 -.277E+02 0.343E+02 -.656E+02 0.263E+02 -.304E+02 0.168E+02 0.132E+01 0.300E-01 -.177E-01 0.256E-01 0.389E+01 0.488E+02 0.277E+02 -.343E+02 -.656E+02 -.263E+02 0.304E+02 0.168E+02 -.132E+01 -.301E-01 -.177E-01 -.256E-01 0.389E+01 -.488E+02 0.277E+02 -.343E+02 0.656E+02 -.263E+02 0.304E+02 -.168E+02 -.132E+01 -.300E-01 0.177E-01 -.256E-01 -.389E+01 -.488E+02 -.277E+02 0.343E+02 0.656E+02 0.263E+02 -.304E+02 -.168E+02 0.132E+01 0.301E-01 0.177E-01 0.256E-01 0.126E+01 0.236E+01 0.534E+02 0.151E+01 -.104E+02 -.888E+02 -.266E+01 0.793E+01 0.354E+02 -.133E-01 0.186E-01 -.185E-01 -.126E+01 0.236E+01 -.534E+02 -.151E+01 -.104E+02 0.888E+02 0.266E+01 0.793E+01 -.354E+02 0.133E-01 0.186E-01 0.185E-01 -.126E+01 -.236E+01 -.534E+02 -.151E+01 0.104E+02 0.888E+02 0.266E+01 -.793E+01 -.354E+02 0.133E-01 -.186E-01 0.185E-01 0.126E+01 -.236E+01 0.534E+02 0.151E+01 0.104E+02 -.888E+02 -.266E+01 -.793E+01 0.354E+02 -.133E-01 -.186E-01 -.185E-01 0.402E+01 -.250E+02 -.481E+01 0.109E+02 0.547E+02 0.568E+01 -.151E+02 -.297E+02 -.825E+00 0.138E-01 0.852E-02 -.315E-01 -.402E+01 -.250E+02 0.481E+01 -.109E+02 0.547E+02 -.568E+01 0.151E+02 -.297E+02 0.825E+00 -.138E-01 0.852E-02 0.315E-01 -.402E+01 0.250E+02 0.481E+01 -.109E+02 -.547E+02 -.568E+01 0.151E+02 0.297E+02 0.825E+00 -.138E-01 -.852E-02 0.315E-01 0.402E+01 0.250E+02 -.481E+01 0.109E+02 -.547E+02 0.568E+01 -.151E+02 0.297E+02 -.825E+00 0.138E-01 -.852E-02 -.315E-01 0.112E+02 -.975E+01 -.164E+02 -.976E+01 0.111E+02 0.499E+02 -.149E+01 -.140E+01 -.336E+02 0.973E-02 -.843E-02 0.320E-01 -.112E+02 -.975E+01 0.164E+02 0.976E+01 0.111E+02 -.499E+02 0.149E+01 -.140E+01 0.336E+02 -.972E-02 -.843E-02 -.320E-01 -.112E+02 0.975E+01 0.164E+02 0.976E+01 -.111E+02 -.499E+02 0.149E+01 0.140E+01 0.336E+02 -.973E-02 0.843E-02 -.320E-01 0.112E+02 0.975E+01 -.164E+02 -.976E+01 -.111E+02 0.499E+02 -.149E+01 0.140E+01 -.336E+02 0.972E-02 0.843E-02 0.320E-01 -.296E+02 0.239E+01 -.466E+02 0.340E+02 -.435E+01 0.530E+02 -.432E+01 0.204E+01 -.629E+01 -.959E-03 -.109E-03 0.457E-02 0.296E+02 0.239E+01 0.466E+02 -.340E+02 -.435E+01 -.530E+02 0.432E+01 0.204E+01 0.629E+01 0.959E-03 -.109E-03 -.457E-02 0.296E+02 -.239E+01 0.466E+02 -.340E+02 0.435E+01 -.530E+02 0.432E+01 -.204E+01 0.629E+01 0.959E-03 0.109E-03 -.457E-02 -.296E+02 -.239E+01 -.466E+02 0.340E+02 0.435E+01 0.530E+02 -.432E+01 -.204E+01 -.629E+01 -.959E-03 0.109E-03 0.457E-02 0.235E+02 -.475E+02 -.831E+01 -.282E+02 0.533E+02 0.995E+01 0.481E+01 -.585E+01 -.161E+01 0.199E-02 -.217E-02 0.327E-02 -.235E+02 -.475E+02 0.831E+01 0.282E+02 0.533E+02 -.995E+01 -.481E+01 -.585E+01 0.161E+01 -.199E-02 -.217E-02 -.327E-02 -.235E+02 0.475E+02 0.831E+01 0.282E+02 -.533E+02 -.995E+01 -.481E+01 0.585E+01 0.161E+01 -.199E-02 0.217E-02 -.327E-02 0.235E+02 0.475E+02 -.831E+01 -.282E+02 -.533E+02 0.995E+01 0.481E+01 0.585E+01 -.161E+01 0.199E-02 0.217E-02 0.327E-02 0.267E+02 0.449E+02 0.680E+01 -.306E+02 -.515E+02 -.720E+01 0.393E+01 0.663E+01 0.420E+00 0.196E-02 0.152E-02 0.315E-02 -.267E+02 0.449E+02 -.680E+01 0.306E+02 -.515E+02 0.720E+01 -.393E+01 0.663E+01 -.420E+00 -.196E-02 0.152E-02 -.315E-02 -.267E+02 -.449E+02 -.680E+01 0.306E+02 0.515E+02 0.720E+01 -.393E+01 -.663E+01 -.420E+00 -.196E-02 -.152E-02 -.315E-02 0.267E+02 -.449E+02 0.680E+01 -.306E+02 0.515E+02 -.720E+01 0.393E+01 -.663E+01 0.420E+00 0.196E-02 -.152E-02 0.315E-02 -.374E+02 0.155E+02 -.346E+02 0.439E+02 -.167E+02 0.388E+02 -.656E+01 0.115E+01 -.422E+01 0.112E-02 -.336E-03 0.321E-02 0.374E+02 0.155E+02 0.346E+02 -.439E+02 -.167E+02 -.388E+02 0.656E+01 0.115E+01 0.422E+01 -.112E-02 -.336E-03 -.321E-02 0.374E+02 -.155E+02 0.346E+02 -.439E+02 0.167E+02 -.388E+02 0.656E+01 -.115E+01 0.422E+01 -.112E-02 0.336E-03 -.321E-02 -.374E+02 -.155E+02 -.346E+02 0.439E+02 0.167E+02 0.388E+02 -.656E+01 -.115E+01 -.422E+01 0.112E-02 0.336E-03 0.321E-02 0.213E+02 -.272E+02 -.433E+02 -.234E+02 0.322E+02 0.493E+02 0.199E+01 -.499E+01 -.601E+01 0.697E-03 -.204E-03 0.650E-02 -.213E+02 -.272E+02 0.433E+02 0.234E+02 0.322E+02 -.493E+02 -.199E+01 -.499E+01 0.601E+01 -.697E-03 -.204E-03 -.650E-02 -.213E+02 0.272E+02 0.433E+02 0.234E+02 -.322E+02 -.493E+02 -.199E+01 0.499E+01 0.601E+01 -.697E-03 0.204E-03 -.650E-02 0.213E+02 0.272E+02 -.433E+02 -.234E+02 -.322E+02 0.493E+02 0.199E+01 0.499E+01 -.601E+01 0.697E-03 0.204E-03 0.650E-02 0.546E+02 0.166E+02 0.272E+02 -.610E+02 -.181E+02 -.323E+02 0.624E+01 0.143E+01 0.512E+01 0.550E-03 -.184E-02 0.630E-03 -.546E+02 0.166E+02 -.272E+02 0.610E+02 -.181E+02 0.323E+02 -.624E+01 0.143E+01 -.512E+01 -.550E-03 -.184E-02 -.630E-03 -.546E+02 -.166E+02 -.272E+02 0.610E+02 0.181E+02 0.323E+02 -.624E+01 -.143E+01 -.512E+01 -.550E-03 0.184E-02 -.630E-03 0.546E+02 -.166E+02 0.272E+02 -.610E+02 0.181E+02 -.323E+02 0.624E+01 -.143E+01 0.512E+01 0.550E-03 0.184E-02 0.630E-03 0.337E+02 0.273E+02 -.383E+02 -.387E+02 -.303E+02 0.438E+02 0.491E+01 0.300E+01 -.542E+01 -.155E-02 0.178E-02 -.318E-02 -.337E+02 0.273E+02 0.383E+02 0.387E+02 -.303E+02 -.438E+02 -.491E+01 0.300E+01 0.542E+01 0.154E-02 0.178E-02 0.318E-02 -.337E+02 -.273E+02 0.383E+02 0.387E+02 0.303E+02 -.438E+02 -.491E+01 -.300E+01 0.542E+01 0.155E-02 -.178E-02 0.318E-02 0.337E+02 -.273E+02 -.383E+02 -.387E+02 0.303E+02 0.438E+02 0.491E+01 -.300E+01 -.542E+01 -.154E-02 -.178E-02 -.318E-02 -.222E+02 -.416E+02 -.173E+02 0.256E+02 0.474E+02 0.206E+02 -.346E+01 -.574E+01 -.328E+01 -.221E-02 -.620E-03 -.364E-02 0.222E+02 -.416E+02 0.173E+02 -.256E+02 0.474E+02 -.206E+02 0.346E+01 -.574E+01 0.328E+01 0.221E-02 -.620E-03 0.364E-02 0.222E+02 0.416E+02 0.173E+02 -.256E+02 -.474E+02 -.206E+02 0.346E+01 0.574E+01 0.328E+01 0.221E-02 0.620E-03 0.364E-02 -.222E+02 0.416E+02 -.173E+02 0.256E+02 -.474E+02 0.206E+02 -.346E+01 0.574E+01 -.328E+01 -.221E-02 0.620E-03 -.364E-02 -.134E+02 0.460E+02 -.227E+02 0.161E+02 -.523E+02 0.263E+02 -.282E+01 0.623E+01 -.362E+01 0.106E-02 -.860E-03 -.298E-02 0.134E+02 0.460E+02 0.227E+02 -.161E+02 -.523E+02 -.263E+02 0.282E+01 0.623E+01 0.362E+01 -.106E-02 -.860E-03 0.298E-02 0.134E+02 -.460E+02 0.227E+02 -.161E+02 0.523E+02 -.263E+02 0.282E+01 -.623E+01 0.362E+01 -.106E-02 0.860E-03 0.298E-02 -.134E+02 -.460E+02 -.227E+02 0.161E+02 0.523E+02 0.263E+02 -.282E+01 -.623E+01 -.362E+01 0.106E-02 0.860E-03 -.298E-02 0.596E+02 0.118E+02 0.205E+02 -.669E+02 -.133E+02 -.236E+02 0.730E+01 0.148E+01 0.300E+01 -.752E-03 0.594E-03 -.237E-02 -.596E+02 0.118E+02 -.205E+02 0.669E+02 -.133E+02 0.236E+02 -.730E+01 0.148E+01 -.300E+01 0.752E-03 0.594E-03 0.237E-02 -.596E+02 -.118E+02 -.205E+02 0.669E+02 0.133E+02 0.236E+02 -.730E+01 -.148E+01 -.300E+01 0.752E-03 -.594E-03 0.237E-02 0.596E+02 -.118E+02 0.205E+02 -.669E+02 0.133E+02 -.236E+02 0.730E+01 -.148E+01 0.300E+01 -.752E-03 -.594E-03 -.237E-02 0.786E+01 0.401E+02 0.360E+02 -.891E+01 -.467E+02 -.401E+02 0.105E+01 0.670E+01 0.402E+01 -.114E-02 -.326E-02 0.417E-02 -.786E+01 0.401E+02 -.360E+02 0.891E+01 -.467E+02 0.401E+02 -.105E+01 0.670E+01 -.402E+01 0.114E-02 -.326E-02 -.418E-02 -.786E+01 -.401E+02 -.360E+02 0.891E+01 0.467E+02 0.401E+02 -.105E+01 -.670E+01 -.402E+01 0.114E-02 0.326E-02 -.417E-02 0.786E+01 -.401E+02 0.360E+02 -.891E+01 0.467E+02 -.401E+02 0.105E+01 -.670E+01 0.402E+01 -.114E-02 0.326E-02 0.418E-02 0.581E+01 -.402E+02 0.375E+02 -.641E+01 0.467E+02 -.423E+02 0.571E+00 -.646E+01 0.465E+01 0.139E-03 0.255E-02 0.298E-02 -.581E+01 -.402E+02 -.375E+02 0.641E+01 0.467E+02 0.423E+02 -.571E+00 -.646E+01 -.465E+01 -.138E-03 0.255E-02 -.299E-02 -.581E+01 0.402E+02 -.375E+02 0.641E+01 -.467E+02 0.423E+02 -.571E+00 0.646E+01 -.465E+01 -.139E-03 -.255E-02 -.298E-02 0.581E+01 0.402E+02 0.375E+02 -.641E+01 -.467E+02 -.423E+02 0.571E+00 0.646E+01 0.465E+01 0.138E-03 -.255E-02 0.299E-02 ----------------------------------------------------------------------------------------------- -.669E-11 -.217E-10 0.153E-09 -.174E-12 0.199E-12 0.782E-12 0.132E-13 0.711E-14 0.622E-14 0.249E-11 0.804E-12 -.121E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 -1.91009 0.00000 11.96754 -0.000000 0.000000 0.000000 4.04393 3.14984 5.96122 -0.000000 0.065890 0.000000 7.13281 0.42719 17.90622 0.000000 -0.065890 0.000000 8.22490 3.19863 2.91082 -0.022752 -0.063079 0.051387 9.86091 3.19863 8.96654 0.022752 -0.063079 -0.051387 2.95184 0.37840 20.95662 0.022752 0.063079 -0.051387 1.31583 0.37840 14.90090 -0.022752 0.063079 0.051387 2.22811 0.69100 3.25014 -0.042452 -0.048864 -0.006640 5.85974 0.69100 8.67231 0.042452 -0.048864 0.006640 8.94862 2.88603 20.61730 0.042452 0.048864 0.006640 5.31700 2.88603 15.19513 -0.042452 0.048864 -0.006640 9.25459 3.14429 3.97573 -0.025989 -0.000085 -0.011877 8.83121 3.14429 7.90163 0.025989 -0.000085 0.011877 1.92214 0.43274 19.89171 0.025989 0.000085 0.011877 2.34552 0.43274 15.96581 -0.025989 0.000085 -0.011877 8.85996 3.51445 1.59168 0.060082 0.014927 -0.117978 9.22585 3.51445 10.28568 -0.060082 0.014927 0.117978 2.31678 0.06258 22.27576 -0.060082 -0.014927 0.117978 1.95089 0.06258 13.58176 0.060082 -0.014927 -0.117978 7.53464 1.87752 2.78971 0.003018 0.059999 0.038986 10.55117 1.87752 9.08765 -0.003018 0.059999 -0.038986 3.64210 1.69951 21.07773 -0.003018 -0.059999 -0.038986 0.62557 1.69951 14.77979 0.003018 -0.059999 0.038986 10.73122 1.56879 1.05918 -0.095378 0.110567 -0.028966 7.35458 1.56879 10.81818 0.095378 0.110567 0.028966 0.44551 2.00824 22.80826 0.095378 -0.110567 0.028966 3.82215 2.00824 13.04926 -0.095378 -0.110567 -0.028966 5.10098 2.34922 1.61959 0.015503 -0.044766 0.071482 2.98688 2.34922 10.30286 -0.015503 -0.044766 -0.071482 6.07576 1.22781 22.24785 -0.015503 0.044766 -0.071482 8.18986 1.22781 13.56458 0.015503 0.044766 0.071482 8.03623 0.37165 0.48244 0.015034 0.038243 0.003390 0.05162 0.37165 11.44001 -0.015034 0.038243 -0.003390 -1.85847 -0.37165 23.40754 -0.015034 -0.038243 -0.003390 6.12614 -0.37165 12.44998 0.015034 -0.038243 0.003390 7.72790 1.08221 6.65658 0.103140 -0.100987 -0.021101 10.35790 1.08221 5.22078 -0.103140 -0.100987 0.021101 3.44883 2.49482 17.21086 -0.103140 0.100987 0.021101 0.81884 2.49482 18.64666 0.103140 0.100987 -0.021101 2.76335 1.75264 6.73719 -0.097169 -0.005395 0.020169 5.32450 1.75264 5.18526 0.097169 -0.005395 -0.020169 8.41338 1.82439 17.13025 0.097169 0.005395 -0.020169 5.85223 1.82439 18.68218 -0.097169 0.005395 0.020169 12.86008 3.15563 4.24941 -0.008814 -0.071068 -0.054590 5.22572 3.15563 7.62795 0.008814 -0.071068 0.054590 -1.68335 0.42140 19.61803 0.008814 0.071068 0.054590 5.95101 0.42140 16.23949 -0.008814 0.071068 -0.054590 1.25748 1.32607 1.90285 0.017898 0.049398 0.062608 6.83037 1.32607 10.01960 -0.017898 0.049398 -0.062608 -0.07869 2.25096 22.00968 -0.017898 -0.049398 -0.062608 4.34636 2.25096 13.84784 0.017898 -0.049398 0.062608 10.11887 2.31106 1.29122 0.057095 -0.051960 -0.002072 7.96693 2.31106 10.58614 -0.057095 -0.051960 0.002072 1.05786 1.26596 22.57622 -0.057095 0.051960 0.002072 3.20980 1.26596 13.28130 0.057095 0.051960 -0.002072 4.61464 1.48757 1.57718 0.000776 0.037939 -0.003996 3.47322 1.48757 10.34527 -0.000776 0.037939 0.003996 6.56210 2.08946 22.29026 -0.000776 -0.037939 0.003996 7.70352 2.08946 13.52217 0.000776 -0.037939 -0.003996 5.92172 2.18764 2.14124 -0.044770 -0.060499 -0.014622 2.16614 2.18764 9.78121 0.044770 -0.060499 0.014622 5.25502 1.38939 21.72620 0.044770 0.060499 0.014622 9.01060 1.38939 14.08623 -0.044770 0.060499 -0.014622 7.77230 0.98451 1.20258 -0.035087 -0.009487 0.033873 0.31555 0.98451 10.71987 0.035087 -0.009487 -0.033873 3.40443 2.59252 22.66486 0.035087 0.009487 -0.033873 10.86118 2.59252 13.14757 -0.035087 0.009487 0.033873 7.27924 0.22079 -0.12001 -0.101623 0.009758 -0.042470 0.80861 0.22079 12.04245 0.101623 0.009758 0.042470 7.71768 3.35624 0.05237 0.101623 -0.009758 0.042470 10.36812 3.35624 11.82499 -0.101623 -0.009758 -0.042470 7.12168 0.71705 7.34667 -0.071412 -0.008244 0.042016 0.96617 0.71705 4.57578 0.071412 -0.008244 -0.042016 4.05506 2.85997 16.52077 0.071412 0.008244 -0.042016 10.21056 2.85997 19.29167 -0.071412 0.008244 0.042016 8.18384 1.84345 7.11375 -0.051065 0.082686 -0.028948 9.90197 1.84345 4.76361 0.051065 0.082686 0.028948 2.99290 1.73358 16.75369 0.051065 -0.082686 0.028948 1.27477 1.73358 19.10383 -0.051065 -0.082686 -0.028948 3.10896 0.94470 7.19422 -0.072153 0.010053 -0.013411 4.97890 0.94470 4.72823 0.072153 0.010053 0.013411 8.06778 2.63233 16.67322 0.072153 -0.010053 0.013411 6.19784 2.63233 19.13922 -0.072153 -0.010053 -0.013411 1.87173 1.55179 6.37205 0.034030 -0.040919 -0.045184 6.21612 1.55179 5.55040 -0.034030 -0.040919 0.045184 -0.69294 2.02524 17.54048 -0.034030 0.040919 0.045184 4.96061 2.02524 18.31704 0.034030 0.040919 -0.045184 2.73227 2.32843 3.77199 0.006505 0.076125 0.002844 5.35558 2.32843 8.15045 -0.006505 0.076125 -0.002844 -1.55348 1.24860 20.14054 -0.006505 -0.076125 -0.002844 5.82115 1.24860 15.71699 0.006505 -0.076125 0.002844 7.79220 0.36208 3.68014 -0.011285 0.043388 -0.076701 0.29566 0.36208 8.24231 0.011285 0.043388 0.076701 3.38454 3.21494 20.18731 0.011285 -0.043388 0.076701 10.88108 3.21494 15.62513 -0.011285 -0.043388 -0.076701 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5045393651 eV energy without entropy= -511.5045393651 energy(sigma->0) = -511.50453937 d Force = 0.2780672E-01[ 0.153E-01, 0.403E-01] d Energy = 0.2745163E-01 0.355E-03 d Force = 0.1366931E+01[ 0.135E+01, 0.138E+01] d Ewald = 0.1038638E+02-0.902E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3084194E-02 (-0.1371657E+00) number of electron 319.9999989 magnetization augmentation part 24.4999039 magnetization free energy = -0.505678542570E+03 energy without entropy= -0.505678542570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.9985253E-03 (-0.2751430E-02) number of electron 319.9999989 magnetization augmentation part 24.5234164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1843 1.1843 free energy = -0.505677544045E+03 energy without entropy= -0.505677544045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.3736582E-03 (-0.2183228E-03) number of electron 319.9999989 magnetization augmentation part 24.5234164 magnetization free energy = -0.505677170387E+03 energy without entropy= -0.505677170387E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8852 2 -38.8852 3 -39.1973 4 -39.1973 5 -95.7217 6 -95.7217 7 -95.7217 8 -95.7217 9 -75.4122 10 -75.4122 11 -75.4122 12 -75.4122 13 -75.3366 14 -75.3366 15 -75.3366 16 -75.3366 17 -75.3164 18 -75.3164 19 -75.3164 20 -75.3164 21 -75.3758 22 -75.3759 23 -75.3758 24 -75.3759 25 -75.2823 26 -75.2823 27 -75.2823 28 -75.2823 29 -75.1023 30 -75.1023 31 -75.1023 32 -75.1023 33 -75.3540 34 -75.3540 35 -75.3540 36 -75.3540 37 -75.6802 38 -75.6802 39 -75.6802 40 -75.6802 41 -75.3421 42 -75.3421 43 -75.3421 44 -75.3421 45 -75.4195 46 -75.4195 47 -75.4195 48 -75.4195 49 -38.8818 50 -38.8818 51 -38.8818 52 -38.8818 53 -38.8000 54 -38.7999 55 -38.8000 56 -38.7999 57 -38.5811 58 -38.5811 59 -38.5811 60 -38.5811 61 -38.7286 62 -38.7286 63 -38.7286 64 -38.7286 65 -38.9861 66 -38.9861 67 -38.9861 68 -38.9861 69 -39.0232 70 -39.0232 71 -39.0232 72 -39.0232 73 -39.1597 74 -39.1597 75 -39.1597 76 -39.1597 77 -38.8781 78 -38.8781 79 -38.8781 80 -38.8781 81 -38.7432 82 -38.7432 83 -38.7432 84 -38.7432 85 -38.9312 86 -38.9310 87 -38.9312 88 -38.9310 89 -38.9410 90 -38.9410 91 -38.9410 92 -38.9410 93 -38.9459 94 -38.9459 95 -38.9459 96 -38.9459 E-fermi : -1.1742 XC(G=0): -8.3517 alpha+bet : -6.8164 Fermi energy: -1.1741878052 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1348 2.00000 2 -24.1336 2.00000 3 -24.1325 2.00000 4 -24.1313 2.00000 5 -20.5987 2.00000 6 -20.5888 2.00000 7 -20.4254 2.00000 8 -20.3785 2.00000 9 -20.3185 2.00000 10 -20.2795 2.00000 11 -20.1725 2.00000 12 -20.1721 2.00000 13 -20.1572 2.00000 14 -20.1378 2.00000 15 -20.1348 2.00000 16 -20.1198 2.00000 17 -20.0825 2.00000 18 -20.0783 2.00000 19 -20.0524 2.00000 20 -20.0116 2.00000 21 -20.0020 2.00000 22 -19.9814 2.00000 23 -19.9770 2.00000 24 -19.9526 2.00000 25 -19.9339 2.00000 26 -19.9124 2.00000 27 -19.8497 2.00000 28 -19.8328 2.00000 29 -19.7909 2.00000 30 -19.7868 2.00000 31 -19.7785 2.00000 32 -19.7607 2.00000 33 -19.7375 2.00000 34 -19.7183 2.00000 35 -19.7162 2.00000 36 -19.7084 2.00000 37 -19.6529 2.00000 38 -19.6410 2.00000 39 -19.6364 2.00000 40 -19.6177 2.00000 41 -10.0112 2.00000 42 -9.9731 2.00000 43 -9.9552 2.00000 44 -9.9148 2.00000 45 -8.7624 2.00000 46 -8.7461 2.00000 47 -8.6343 2.00000 48 -8.6024 2.00000 49 -8.5943 2.00000 50 -8.5855 2.00000 51 -8.5288 2.00000 52 -8.5147 2.00000 53 -8.4115 2.00000 54 -8.4011 2.00000 55 -8.3919 2.00000 56 -8.3429 2.00000 57 -8.3063 2.00000 58 -8.3009 2.00000 59 -8.2281 2.00000 60 -8.1735 2.00000 61 -8.0179 2.00000 62 -8.0110 2.00000 63 -8.0108 2.00000 64 -7.9559 2.00000 65 -7.8763 2.00000 66 -7.8627 2.00000 67 -7.8334 2.00000 68 -7.8186 2.00000 69 -7.2341 2.00000 70 -7.2215 2.00000 71 -7.1820 2.00000 72 -7.1808 2.00000 73 -7.0236 2.00000 74 -6.9497 2.00000 75 -6.8242 2.00000 76 -6.7237 2.00000 77 -6.5964 2.00000 78 -6.5730 2.00000 79 -6.4537 2.00000 80 -6.4437 2.00000 81 -5.9654 2.00000 82 -5.9425 2.00000 83 -5.9408 2.00000 84 -5.8977 2.00000 85 -5.4364 2.00000 86 -5.4160 2.00000 87 -5.2909 2.00000 88 -5.2658 2.00000 89 -5.0851 2.00000 90 -5.0753 2.00000 91 -4.9070 2.00000 92 -4.8365 2.00000 93 -4.7965 2.00000 94 -4.7790 2.00000 95 -4.7300 2.00000 96 -4.7264 2.00000 97 -4.6399 2.00000 98 -4.6398 2.00000 99 -4.5775 2.00000 100 -4.4522 2.00000 101 -4.4393 2.00000 102 -4.3922 2.00000 103 -4.3367 2.00000 104 -4.2943 2.00000 105 -3.8720 2.00000 106 -3.8186 2.00000 107 -3.7970 2.00000 108 -3.7808 2.00000 109 -3.7684 2.00000 110 -3.7292 2.00000 111 -3.7182 2.00000 112 -3.7128 2.00000 113 -3.6042 2.00000 114 -3.5887 2.00000 115 -3.5499 2.00000 116 -3.4918 2.00000 117 -3.4510 2.00000 118 -3.4366 2.00000 119 -3.4318 2.00000 120 -3.4198 2.00000 121 -3.3820 2.00000 122 -3.3809 2.00000 123 -3.3651 2.00000 124 -3.3568 2.00000 125 -3.1156 2.00000 126 -3.1059 2.00000 127 -3.0677 2.00000 128 -3.0666 2.00000 129 -2.8362 2.00000 130 -2.8339 2.00000 131 -2.4111 2.00000 132 -2.4110 2.00000 133 -2.3868 2.00000 134 -2.3811 2.00000 135 -2.3730 2.00000 136 -2.3726 2.00000 137 -2.2555 2.00000 138 -2.2098 2.00000 139 -2.1635 2.00000 140 -2.1608 2.00000 141 -2.1550 2.00000 142 -2.0731 2.00000 143 -2.0652 2.00000 144 -2.0060 2.00000 145 -1.8435 2.00000 146 -1.8314 2.00000 147 -1.8262 2.00000 148 -1.7891 2.00000 149 -1.7551 2.00000 150 -1.7484 2.00000 151 -1.7458 2.00000 152 -1.7329 2.00000 153 -1.7280 2.00000 154 -1.7202 2.00000 155 -1.7162 2.00000 156 -1.7076 2.00000 157 -1.6840 2.00000 158 -1.6215 2.00000 159 -1.5471 2.00000 160 -1.5252 2.00000 161 3.8960 0.00000 162 4.3314 0.00000 163 4.3707 0.00000 164 5.2036 0.00000 165 5.7620 0.00000 166 6.4024 0.00000 167 6.8244 0.00000 168 6.9200 0.00000 169 6.9326 0.00000 170 7.1197 0.00000 171 7.1472 0.00000 172 7.1905 0.00000 173 7.2220 0.00000 174 7.2686 0.00000 175 7.3165 0.00000 176 7.3273 0.00000 177 7.4335 0.00000 178 7.4595 0.00000 179 7.6248 0.00000 180 7.8163 0.00000 181 7.8657 0.00000 182 7.9270 0.00000 183 7.9854 0.00000 184 8.0123 0.00000 185 8.1655 0.00000 186 8.1798 0.00000 187 8.2683 0.00000 188 8.3675 0.00000 189 8.5443 0.00000 190 8.5598 0.00000 191 8.6159 0.00000 192 8.6959 0.00000 193 8.7219 0.00000 194 8.7437 0.00000 195 9.0070 0.00000 196 9.0102 0.00000 197 9.0250 0.00000 198 9.1852 0.00000 199 9.1952 0.00000 200 9.2242 0.00000 201 9.2656 0.00000 202 9.3805 0.00000 203 9.4082 0.00000 204 9.5390 0.00000 205 9.5819 0.00000 206 9.6111 0.00000 207 9.6501 0.00000 208 9.6592 0.00000 209 9.7878 0.00000 210 9.8126 0.00000 211 9.8194 0.00000 212 9.8230 0.00000 213 10.1912 0.00000 214 10.2414 0.00000 215 10.3413 0.00000 216 10.3443 0.00000 217 10.3624 0.00000 218 10.4438 0.00000 219 10.4605 0.00000 220 10.6062 0.00000 221 10.6627 0.00000 222 10.6691 0.00000 223 10.7223 0.00000 224 10.8065 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1292 2.00000 2 -24.1283 2.00000 3 -24.1275 2.00000 4 -24.1262 2.00000 5 -20.5724 2.00000 6 -20.5700 2.00000 7 -20.4437 2.00000 8 -20.4247 2.00000 9 -20.3386 2.00000 10 -20.3176 2.00000 11 -20.2735 2.00000 12 -20.2482 2.00000 13 -20.2156 2.00000 14 -20.1602 2.00000 15 -20.1493 2.00000 16 -20.1210 2.00000 17 -20.1077 2.00000 18 -20.0815 2.00000 19 -20.0628 2.00000 20 -20.0447 2.00000 21 -20.0395 2.00000 22 -20.0212 2.00000 23 -19.9998 2.00000 24 -19.9352 2.00000 25 -19.9183 2.00000 26 -19.8973 2.00000 27 -19.8884 2.00000 28 -19.8590 2.00000 29 -19.7785 2.00000 30 -19.7673 2.00000 31 -19.7446 2.00000 32 -19.7354 2.00000 33 -19.7186 2.00000 34 -19.6960 2.00000 35 -19.6768 2.00000 36 -19.6701 2.00000 37 -19.6023 2.00000 38 -19.5650 2.00000 39 -19.5281 2.00000 40 -19.5041 2.00000 41 -10.2200 2.00000 42 -10.1696 2.00000 43 -10.1370 2.00000 44 -10.0775 2.00000 45 -8.7343 2.00000 46 -8.7117 2.00000 47 -8.6015 2.00000 48 -8.5720 2.00000 49 -8.5344 2.00000 50 -8.4652 2.00000 51 -8.4242 2.00000 52 -8.3906 2.00000 53 -8.3612 2.00000 54 -8.3350 2.00000 55 -8.3024 2.00000 56 -8.2816 2.00000 57 -8.2171 2.00000 58 -8.2039 2.00000 59 -8.1854 2.00000 60 -8.1164 2.00000 61 -8.1074 2.00000 62 -8.0804 2.00000 63 -8.0355 2.00000 64 -7.9602 2.00000 65 -7.9423 2.00000 66 -7.8785 2.00000 67 -7.8007 2.00000 68 -7.7213 2.00000 69 -7.1170 2.00000 70 -7.0980 2.00000 71 -6.9751 2.00000 72 -6.9617 2.00000 73 -6.8807 2.00000 74 -6.8593 2.00000 75 -6.7829 2.00000 76 -6.7689 2.00000 77 -6.6283 2.00000 78 -6.5987 2.00000 79 -6.5068 2.00000 80 -6.4987 2.00000 81 -6.1476 2.00000 82 -6.1442 2.00000 83 -5.9976 2.00000 84 -5.9902 2.00000 85 -5.3986 2.00000 86 -5.3865 2.00000 87 -5.2478 2.00000 88 -5.1287 2.00000 89 -5.0543 2.00000 90 -5.0275 2.00000 91 -4.9651 2.00000 92 -4.9345 2.00000 93 -4.8815 2.00000 94 -4.8123 2.00000 95 -4.6953 2.00000 96 -4.6772 2.00000 97 -4.6627 2.00000 98 -4.6048 2.00000 99 -4.5956 2.00000 100 -4.5537 2.00000 101 -4.4982 2.00000 102 -4.4432 2.00000 103 -4.4180 2.00000 104 -4.3826 2.00000 105 -3.9973 2.00000 106 -3.9707 2.00000 107 -3.8782 2.00000 108 -3.8476 2.00000 109 -3.8215 2.00000 110 -3.7838 2.00000 111 -3.7338 2.00000 112 -3.7175 2.00000 113 -3.6659 2.00000 114 -3.5753 2.00000 115 -3.5608 2.00000 116 -3.5283 2.00000 117 -3.5002 2.00000 118 -3.4714 2.00000 119 -3.4428 2.00000 120 -3.4217 2.00000 121 -3.4092 2.00000 122 -3.3813 2.00000 123 -3.3464 2.00000 124 -3.3204 2.00000 125 -3.1390 2.00000 126 -3.1349 2.00000 127 -2.8830 2.00000 128 -2.8704 2.00000 129 -2.7378 2.00000 130 -2.7306 2.00000 131 -2.4921 2.00000 132 -2.4573 2.00000 133 -2.4442 2.00000 134 -2.4028 2.00000 135 -2.3534 2.00000 136 -2.3202 2.00000 137 -2.2982 2.00000 138 -2.2725 2.00000 139 -2.2513 2.00000 140 -2.1888 2.00000 141 -2.1375 2.00000 142 -2.1305 2.00000 143 -2.0518 2.00000 144 -2.0178 2.00000 145 -1.9361 2.00000 146 -1.8924 2.00000 147 -1.8365 2.00000 148 -1.8280 2.00000 149 -1.7817 2.00000 150 -1.7700 2.00000 151 -1.7550 2.00000 152 -1.7385 2.00000 153 -1.7283 2.00000 154 -1.7109 2.00000 155 -1.7038 2.00000 156 -1.6743 2.00000 157 -1.6306 2.00000 158 -1.6164 2.00000 159 -1.5775 2.00000 160 -1.4898 2.00000 161 4.7069 0.00000 162 4.9687 0.00000 163 5.1517 0.00000 164 5.7182 0.00000 165 6.1724 0.00000 166 6.3483 0.00000 167 6.5038 0.00000 168 6.5220 0.00000 169 6.8826 0.00000 170 6.8898 0.00000 171 6.9477 0.00000 172 7.0248 0.00000 173 7.1666 0.00000 174 7.2459 0.00000 175 7.3648 0.00000 176 7.4149 0.00000 177 7.4731 0.00000 178 7.5150 0.00000 179 7.5813 0.00000 180 7.6349 0.00000 181 7.6666 0.00000 182 7.7006 0.00000 183 7.8612 0.00000 184 7.9507 0.00000 185 7.9899 0.00000 186 8.0512 0.00000 187 8.0593 0.00000 188 8.1036 0.00000 189 8.2371 0.00000 190 8.3249 0.00000 191 8.3656 0.00000 192 8.4450 0.00000 193 8.4984 0.00000 194 8.6295 0.00000 195 8.7646 0.00000 196 8.8599 0.00000 197 8.9101 0.00000 198 8.9749 0.00000 199 9.0701 0.00000 200 9.1389 0.00000 201 9.3331 0.00000 202 9.3753 0.00000 203 9.4053 0.00000 204 9.4356 0.00000 205 9.5555 0.00000 206 9.6564 0.00000 207 9.7055 0.00000 208 9.7679 0.00000 209 9.8747 0.00000 210 9.9684 0.00000 211 10.0721 0.00000 212 10.1845 0.00000 213 10.2027 0.00000 214 10.2957 0.00000 215 10.3367 0.00000 216 10.3937 0.00000 217 10.4700 0.00000 218 10.5102 0.00000 219 10.6034 0.00000 220 10.6488 0.00000 221 10.6909 0.00000 222 10.7421 0.00000 223 10.7826 0.00000 224 10.8898 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1272 2.00000 2 -24.1264 2.00000 3 -24.1257 2.00000 4 -24.1249 2.00000 5 -20.5534 2.00000 6 -20.5502 2.00000 7 -20.4606 2.00000 8 -20.4565 2.00000 9 -20.3519 2.00000 10 -20.3376 2.00000 11 -20.2848 2.00000 12 -20.2665 2.00000 13 -20.1947 2.00000 14 -20.1841 2.00000 15 -20.1808 2.00000 16 -20.1289 2.00000 17 -20.0948 2.00000 18 -20.0864 2.00000 19 -20.0841 2.00000 20 -20.0643 2.00000 21 -20.0493 2.00000 22 -20.0308 2.00000 23 -19.9902 2.00000 24 -19.9843 2.00000 25 -19.9129 2.00000 26 -19.8864 2.00000 27 -19.8484 2.00000 28 -19.8369 2.00000 29 -19.7853 2.00000 30 -19.7569 2.00000 31 -19.7314 2.00000 32 -19.7139 2.00000 33 -19.7117 2.00000 34 -19.6937 2.00000 35 -19.6906 2.00000 36 -19.6885 2.00000 37 -19.5282 2.00000 38 -19.5270 2.00000 39 -19.5127 2.00000 40 -19.5121 2.00000 41 -10.2350 2.00000 42 -10.2302 2.00000 43 -10.1781 2.00000 44 -10.1724 2.00000 45 -8.7148 2.00000 46 -8.6607 2.00000 47 -8.6263 2.00000 48 -8.5202 2.00000 49 -8.5120 2.00000 50 -8.4771 2.00000 51 -8.4581 2.00000 52 -8.4094 2.00000 53 -8.3913 2.00000 54 -8.3699 2.00000 55 -8.3066 2.00000 56 -8.2593 2.00000 57 -8.2146 2.00000 58 -8.1969 2.00000 59 -8.1959 2.00000 60 -8.1576 2.00000 61 -8.0852 2.00000 62 -8.0716 2.00000 63 -8.0240 2.00000 64 -7.9745 2.00000 65 -7.7245 2.00000 66 -7.7231 2.00000 67 -7.6499 2.00000 68 -7.6479 2.00000 69 -7.1962 2.00000 70 -7.1826 2.00000 71 -7.0972 2.00000 72 -7.0671 2.00000 73 -6.7841 2.00000 74 -6.7688 2.00000 75 -6.7463 2.00000 76 -6.6911 2.00000 77 -6.6696 2.00000 78 -6.5716 2.00000 79 -6.4861 2.00000 80 -6.4525 2.00000 81 -6.1895 2.00000 82 -6.1883 2.00000 83 -6.0197 2.00000 84 -6.0155 2.00000 85 -5.3713 2.00000 86 -5.3678 2.00000 87 -5.2543 2.00000 88 -5.2385 2.00000 89 -5.0402 2.00000 90 -5.0215 2.00000 91 -5.0097 2.00000 92 -4.9004 2.00000 93 -4.8849 2.00000 94 -4.8697 2.00000 95 -4.7838 2.00000 96 -4.6906 2.00000 97 -4.6244 2.00000 98 -4.5878 2.00000 99 -4.5634 2.00000 100 -4.5148 2.00000 101 -4.4942 2.00000 102 -4.4871 2.00000 103 -4.3709 2.00000 104 -4.3619 2.00000 105 -4.0701 2.00000 106 -4.0089 2.00000 107 -3.9602 2.00000 108 -3.8460 2.00000 109 -3.8354 2.00000 110 -3.8144 2.00000 111 -3.7653 2.00000 112 -3.7423 2.00000 113 -3.7158 2.00000 114 -3.6105 2.00000 115 -3.5806 2.00000 116 -3.5172 2.00000 117 -3.5057 2.00000 118 -3.4577 2.00000 119 -3.4262 2.00000 120 -3.4127 2.00000 121 -3.4030 2.00000 122 -3.3687 2.00000 123 -3.3347 2.00000 124 -3.3196 2.00000 125 -3.0718 2.00000 126 -3.0588 2.00000 127 -2.9244 2.00000 128 -2.9080 2.00000 129 -2.7099 2.00000 130 -2.7087 2.00000 131 -2.5031 2.00000 132 -2.4794 2.00000 133 -2.4626 2.00000 134 -2.4409 2.00000 135 -2.3073 2.00000 136 -2.3050 2.00000 137 -2.3015 2.00000 138 -2.2742 2.00000 139 -2.1983 2.00000 140 -2.1870 2.00000 141 -2.1424 2.00000 142 -2.1362 2.00000 143 -2.0718 2.00000 144 -2.0309 2.00000 145 -1.9834 2.00000 146 -1.9560 2.00000 147 -1.8771 2.00000 148 -1.8136 2.00000 149 -1.8028 2.00000 150 -1.7749 2.00000 151 -1.7540 2.00000 152 -1.7429 2.00000 153 -1.7294 2.00000 154 -1.6994 2.00000 155 -1.6925 2.00000 156 -1.6653 2.00000 157 -1.6041 2.00000 158 -1.5818 2.00000 159 -1.5506 2.00000 160 -1.5412 2.00000 161 5.0411 0.00000 162 5.3639 0.00000 163 5.3858 0.00000 164 6.0471 0.00000 165 6.3272 0.00000 166 6.4584 0.00000 167 6.5952 0.00000 168 6.6085 0.00000 169 6.8350 0.00000 170 6.9077 0.00000 171 6.9271 0.00000 172 7.0095 0.00000 173 7.0280 0.00000 174 7.0357 0.00000 175 7.1980 0.00000 176 7.2490 0.00000 177 7.3682 0.00000 178 7.3776 0.00000 179 7.4645 0.00000 180 7.5057 0.00000 181 7.6382 0.00000 182 7.6431 0.00000 183 7.6728 0.00000 184 7.7826 0.00000 185 7.8333 0.00000 186 7.8798 0.00000 187 7.8862 0.00000 188 7.9619 0.00000 189 7.9965 0.00000 190 8.1022 0.00000 191 8.3474 0.00000 192 8.3972 0.00000 193 8.5447 0.00000 194 8.5535 0.00000 195 8.6832 0.00000 196 8.7391 0.00000 197 8.8215 0.00000 198 8.9795 0.00000 199 9.0372 0.00000 200 9.3297 0.00000 201 9.4798 0.00000 202 9.4997 0.00000 203 9.5741 0.00000 204 9.5887 0.00000 205 9.6976 0.00000 206 9.7515 0.00000 207 9.9198 0.00000 208 9.9404 0.00000 209 10.0011 0.00000 210 10.0942 0.00000 211 10.0949 0.00000 212 10.2333 0.00000 213 10.2962 0.00000 214 10.2989 0.00000 215 10.3590 0.00000 216 10.3738 0.00000 217 10.5532 0.00000 218 10.5970 0.00000 219 10.6378 0.00000 220 10.6754 0.00000 221 10.7184 0.00000 222 10.7696 0.00000 223 10.8106 0.00000 224 10.8654 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1311 2.00000 2 -24.1303 2.00000 3 -24.1290 2.00000 4 -24.1281 2.00000 5 -20.5806 2.00000 6 -20.5783 2.00000 7 -20.4272 2.00000 8 -20.4087 2.00000 9 -20.3417 2.00000 10 -20.3048 2.00000 11 -20.2300 2.00000 12 -20.2133 2.00000 13 -20.2071 2.00000 14 -20.1568 2.00000 15 -20.1313 2.00000 16 -20.1210 2.00000 17 -20.0915 2.00000 18 -20.0686 2.00000 19 -20.0644 2.00000 20 -20.0318 2.00000 21 -20.0274 2.00000 22 -19.9962 2.00000 23 -19.9845 2.00000 24 -19.9494 2.00000 25 -19.9225 2.00000 26 -19.9139 2.00000 27 -19.8799 2.00000 28 -19.8715 2.00000 29 -19.7938 2.00000 30 -19.7819 2.00000 31 -19.7589 2.00000 32 -19.7329 2.00000 33 -19.7277 2.00000 34 -19.7068 2.00000 35 -19.6959 2.00000 36 -19.6769 2.00000 37 -19.6107 2.00000 38 -19.5970 2.00000 39 -19.5679 2.00000 40 -19.5374 2.00000 41 -10.1355 2.00000 42 -10.0858 2.00000 43 -10.0639 2.00000 44 -10.0080 2.00000 45 -8.7374 2.00000 46 -8.7217 2.00000 47 -8.6008 2.00000 48 -8.5959 2.00000 49 -8.5519 2.00000 50 -8.5082 2.00000 51 -8.4509 2.00000 52 -8.4491 2.00000 53 -8.3833 2.00000 54 -8.3740 2.00000 55 -8.3425 2.00000 56 -8.2832 2.00000 57 -8.2382 2.00000 58 -8.2194 2.00000 59 -8.2050 2.00000 60 -8.1502 2.00000 61 -8.0841 2.00000 62 -8.0570 2.00000 63 -7.9812 2.00000 64 -7.9526 2.00000 65 -7.8960 2.00000 66 -7.8378 2.00000 67 -7.8298 2.00000 68 -7.8105 2.00000 69 -7.2250 2.00000 70 -7.1540 2.00000 71 -7.0372 2.00000 72 -6.9851 2.00000 73 -6.9674 2.00000 74 -6.9153 2.00000 75 -6.7888 2.00000 76 -6.7078 2.00000 77 -6.6597 2.00000 78 -6.6405 2.00000 79 -6.5593 2.00000 80 -6.5154 2.00000 81 -6.0561 2.00000 82 -6.0439 2.00000 83 -5.9688 2.00000 84 -5.9528 2.00000 85 -5.3947 2.00000 86 -5.3609 2.00000 87 -5.1876 2.00000 88 -5.1842 2.00000 89 -5.1304 2.00000 90 -5.0596 2.00000 91 -4.9306 2.00000 92 -4.9075 2.00000 93 -4.8387 2.00000 94 -4.8265 2.00000 95 -4.7525 2.00000 96 -4.7298 2.00000 97 -4.7094 2.00000 98 -4.6213 2.00000 99 -4.5743 2.00000 100 -4.5381 2.00000 101 -4.4877 2.00000 102 -4.4759 2.00000 103 -4.3495 2.00000 104 -4.3361 2.00000 105 -3.9161 2.00000 106 -3.8614 2.00000 107 -3.8340 2.00000 108 -3.7978 2.00000 109 -3.7839 2.00000 110 -3.7492 2.00000 111 -3.7162 2.00000 112 -3.7007 2.00000 113 -3.6410 2.00000 114 -3.6107 2.00000 115 -3.5474 2.00000 116 -3.4987 2.00000 117 -3.4771 2.00000 118 -3.4488 2.00000 119 -3.4359 2.00000 120 -3.4185 2.00000 121 -3.3977 2.00000 122 -3.3903 2.00000 123 -3.3498 2.00000 124 -3.3407 2.00000 125 -3.1373 2.00000 126 -3.1308 2.00000 127 -2.9398 2.00000 128 -2.9317 2.00000 129 -2.7728 2.00000 130 -2.7617 2.00000 131 -2.4606 2.00000 132 -2.4428 2.00000 133 -2.4064 2.00000 134 -2.3843 2.00000 135 -2.3793 2.00000 136 -2.3324 2.00000 137 -2.2968 2.00000 138 -2.2584 2.00000 139 -2.2345 2.00000 140 -2.1846 2.00000 141 -2.1269 2.00000 142 -2.1135 2.00000 143 -2.0415 2.00000 144 -2.0206 2.00000 145 -1.9120 2.00000 146 -1.8587 2.00000 147 -1.8329 2.00000 148 -1.8021 2.00000 149 -1.7688 2.00000 150 -1.7597 2.00000 151 -1.7457 2.00000 152 -1.7373 2.00000 153 -1.7277 2.00000 154 -1.7069 2.00000 155 -1.6927 2.00000 156 -1.6756 2.00000 157 -1.6706 2.00000 158 -1.6368 2.00000 159 -1.5733 2.00000 160 -1.5128 2.00000 161 4.3388 0.00000 162 4.6267 0.00000 163 4.8345 0.00000 164 5.4400 0.00000 165 5.9950 0.00000 166 6.4303 0.00000 167 6.7028 0.00000 168 6.8034 0.00000 169 6.9416 0.00000 170 6.9605 0.00000 171 7.0777 0.00000 172 7.1235 0.00000 173 7.1909 0.00000 174 7.2819 0.00000 175 7.3163 0.00000 176 7.3581 0.00000 177 7.3869 0.00000 178 7.4583 0.00000 179 7.6171 0.00000 180 7.6895 0.00000 181 7.8230 0.00000 182 7.8423 0.00000 183 7.9346 0.00000 184 7.9600 0.00000 185 8.0277 0.00000 186 8.0644 0.00000 187 8.1446 0.00000 188 8.2700 0.00000 189 8.3245 0.00000 190 8.4148 0.00000 191 8.4513 0.00000 192 8.5271 0.00000 193 8.6042 0.00000 194 8.7333 0.00000 195 8.7782 0.00000 196 8.8326 0.00000 197 8.8632 0.00000 198 8.9499 0.00000 199 9.0396 0.00000 200 9.1767 0.00000 201 9.2635 0.00000 202 9.3050 0.00000 203 9.3906 0.00000 204 9.4860 0.00000 205 9.4945 0.00000 206 9.6385 0.00000 207 9.6753 0.00000 208 9.7464 0.00000 209 9.8030 0.00000 210 9.8995 0.00000 211 10.0128 0.00000 212 10.0629 0.00000 213 10.2101 0.00000 214 10.2458 0.00000 215 10.3289 0.00000 216 10.3551 0.00000 217 10.4949 0.00000 218 10.5301 0.00000 219 10.5451 0.00000 220 10.6169 0.00000 221 10.6572 0.00000 222 10.6815 0.00000 223 10.7896 0.00000 224 10.8781 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1260 2.00000 2 -24.1257 2.00000 3 -24.1245 2.00000 4 -24.1238 2.00000 5 -20.5602 2.00000 6 -20.5601 2.00000 7 -20.4655 2.00000 8 -20.4624 2.00000 9 -20.3224 2.00000 10 -20.3042 2.00000 11 -20.2677 2.00000 12 -20.2411 2.00000 13 -20.2218 2.00000 14 -20.1860 2.00000 15 -20.1590 2.00000 16 -20.1508 2.00000 17 -20.1055 2.00000 18 -20.0861 2.00000 19 -20.0726 2.00000 20 -20.0467 2.00000 21 -20.0236 2.00000 22 -20.0092 2.00000 23 -19.9889 2.00000 24 -19.9833 2.00000 25 -19.9574 2.00000 26 -19.9324 2.00000 27 -19.9012 2.00000 28 -19.8774 2.00000 29 -19.7772 2.00000 30 -19.7663 2.00000 31 -19.7543 2.00000 32 -19.7253 2.00000 33 -19.7118 2.00000 34 -19.6873 2.00000 35 -19.6828 2.00000 36 -19.6588 2.00000 37 -19.5339 2.00000 38 -19.5218 2.00000 39 -19.5064 2.00000 40 -19.4801 2.00000 41 -10.2476 2.00000 42 -10.1949 2.00000 43 -10.1570 2.00000 44 -10.0992 2.00000 45 -8.6828 2.00000 46 -8.6531 2.00000 47 -8.5977 2.00000 48 -8.5342 2.00000 49 -8.5248 2.00000 50 -8.4954 2.00000 51 -8.4744 2.00000 52 -8.4094 2.00000 53 -8.3855 2.00000 54 -8.3375 2.00000 55 -8.3147 2.00000 56 -8.2473 2.00000 57 -8.2208 2.00000 58 -8.1610 2.00000 59 -8.1445 2.00000 60 -8.1046 2.00000 61 -8.0785 2.00000 62 -8.0326 2.00000 63 -7.9750 2.00000 64 -7.9286 2.00000 65 -7.7751 2.00000 66 -7.7317 2.00000 67 -7.7030 2.00000 68 -7.6845 2.00000 69 -7.1895 2.00000 70 -7.1008 2.00000 71 -7.0564 2.00000 72 -7.0310 2.00000 73 -6.9768 2.00000 74 -6.9550 2.00000 75 -6.8132 2.00000 76 -6.7999 2.00000 77 -6.6153 2.00000 78 -6.5917 2.00000 79 -6.5461 2.00000 80 -6.4894 2.00000 81 -6.1203 2.00000 82 -6.1133 2.00000 83 -5.9973 2.00000 84 -5.9787 2.00000 85 -5.3552 2.00000 86 -5.3404 2.00000 87 -5.2360 2.00000 88 -5.1550 2.00000 89 -5.1168 2.00000 90 -5.0678 2.00000 91 -5.0011 2.00000 92 -4.9827 2.00000 93 -4.9445 2.00000 94 -4.9118 2.00000 95 -4.8939 2.00000 96 -4.8057 2.00000 97 -4.7649 2.00000 98 -4.7237 2.00000 99 -4.6567 2.00000 100 -4.6197 2.00000 101 -4.4812 2.00000 102 -4.4296 2.00000 103 -4.3489 2.00000 104 -4.3345 2.00000 105 -3.9081 2.00000 106 -3.8975 2.00000 107 -3.8701 2.00000 108 -3.8464 2.00000 109 -3.8202 2.00000 110 -3.7442 2.00000 111 -3.7338 2.00000 112 -3.6865 2.00000 113 -3.6760 2.00000 114 -3.5567 2.00000 115 -3.5409 2.00000 116 -3.4931 2.00000 117 -3.4748 2.00000 118 -3.4680 2.00000 119 -3.4419 2.00000 120 -3.4299 2.00000 121 -3.3749 2.00000 122 -3.3717 2.00000 123 -3.3299 2.00000 124 -3.3224 2.00000 125 -3.0957 2.00000 126 -3.0924 2.00000 127 -2.8274 2.00000 128 -2.8194 2.00000 129 -2.6690 2.00000 130 -2.6350 2.00000 131 -2.5380 2.00000 132 -2.4992 2.00000 133 -2.4870 2.00000 134 -2.4068 2.00000 135 -2.3732 2.00000 136 -2.3440 2.00000 137 -2.3087 2.00000 138 -2.2960 2.00000 139 -2.2675 2.00000 140 -2.2475 2.00000 141 -2.1798 2.00000 142 -2.1340 2.00000 143 -2.0442 2.00000 144 -2.0143 2.00000 145 -1.9697 2.00000 146 -1.9004 2.00000 147 -1.8336 2.00000 148 -1.8118 2.00000 149 -1.7840 2.00000 150 -1.7762 2.00000 151 -1.7336 2.00000 152 -1.7188 2.00000 153 -1.7047 2.00000 154 -1.6946 2.00000 155 -1.6792 2.00000 156 -1.6687 2.00000 157 -1.6469 2.00000 158 -1.6348 2.00000 159 -1.6134 2.00000 160 -1.5368 2.00000 161 5.0912 0.00000 162 5.2281 0.00000 163 5.5293 0.00000 164 5.8411 0.00000 165 6.3495 0.00000 166 6.4271 0.00000 167 6.5234 0.00000 168 6.6678 0.00000 169 6.7978 0.00000 170 6.8143 0.00000 171 6.9651 0.00000 172 7.0429 0.00000 173 7.1274 0.00000 174 7.1997 0.00000 175 7.2431 0.00000 176 7.3261 0.00000 177 7.4064 0.00000 178 7.4311 0.00000 179 7.4628 0.00000 180 7.5693 0.00000 181 7.5993 0.00000 182 7.6229 0.00000 183 7.7317 0.00000 184 7.7713 0.00000 185 7.8417 0.00000 186 7.8732 0.00000 187 7.9245 0.00000 188 8.0231 0.00000 189 8.1189 0.00000 190 8.1943 0.00000 191 8.2411 0.00000 192 8.3052 0.00000 193 8.4196 0.00000 194 8.5420 0.00000 195 8.5890 0.00000 196 8.6763 0.00000 197 8.7644 0.00000 198 8.8775 0.00000 199 8.8952 0.00000 200 8.9315 0.00000 201 9.2054 0.00000 202 9.2867 0.00000 203 9.3165 0.00000 204 9.5279 0.00000 205 9.6614 0.00000 206 9.6915 0.00000 207 9.7860 0.00000 208 9.7903 0.00000 209 9.9501 0.00000 210 10.0179 0.00000 211 10.0818 0.00000 212 10.1334 0.00000 213 10.2276 0.00000 214 10.3253 0.00000 215 10.3719 0.00000 216 10.4256 0.00000 217 10.5200 0.00000 218 10.5504 0.00000 219 10.6199 0.00000 220 10.6280 0.00000 221 10.7371 0.00000 222 10.8434 0.00000 223 10.8779 0.00000 224 10.9298 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1233 2.00000 2 -24.1226 2.00000 3 -24.1221 2.00000 4 -24.1214 2.00000 5 -20.5373 2.00000 6 -20.5362 2.00000 7 -20.5160 2.00000 8 -20.5147 2.00000 9 -20.2913 2.00000 10 -20.2666 2.00000 11 -20.2451 2.00000 12 -20.2342 2.00000 13 -20.2218 2.00000 14 -20.1947 2.00000 15 -20.1845 2.00000 16 -20.1752 2.00000 17 -20.1408 2.00000 18 -20.1066 2.00000 19 -20.0596 2.00000 20 -20.0446 2.00000 21 -20.0403 2.00000 22 -20.0315 2.00000 23 -20.0194 2.00000 24 -20.0155 2.00000 25 -19.9893 2.00000 26 -19.9439 2.00000 27 -19.8784 2.00000 28 -19.8655 2.00000 29 -19.7964 2.00000 30 -19.7792 2.00000 31 -19.7424 2.00000 32 -19.7171 2.00000 33 -19.6912 2.00000 34 -19.6883 2.00000 35 -19.6631 2.00000 36 -19.6490 2.00000 37 -19.4959 2.00000 38 -19.4892 2.00000 39 -19.4694 2.00000 40 -19.4648 2.00000 41 -10.2821 2.00000 42 -10.2553 2.00000 43 -10.1707 2.00000 44 -10.1398 2.00000 45 -8.6165 2.00000 46 -8.6153 2.00000 47 -8.6144 2.00000 48 -8.5970 2.00000 49 -8.4720 2.00000 50 -8.4573 2.00000 51 -8.4203 2.00000 52 -8.3926 2.00000 53 -8.3636 2.00000 54 -8.3307 2.00000 55 -8.2566 2.00000 56 -8.2522 2.00000 57 -8.2156 2.00000 58 -8.2007 2.00000 59 -8.1113 2.00000 60 -8.1112 2.00000 61 -8.0789 2.00000 62 -7.9850 2.00000 63 -7.8884 2.00000 64 -7.8789 2.00000 65 -7.7498 2.00000 66 -7.6939 2.00000 67 -7.5880 2.00000 68 -7.5746 2.00000 69 -7.1950 2.00000 70 -7.1764 2.00000 71 -7.1754 2.00000 72 -7.1134 2.00000 73 -7.0904 2.00000 74 -7.0394 2.00000 75 -6.8671 2.00000 76 -6.8551 2.00000 77 -6.5326 2.00000 78 -6.5093 2.00000 79 -6.4297 2.00000 80 -6.4173 2.00000 81 -6.1133 2.00000 82 -6.0940 2.00000 83 -5.9888 2.00000 84 -5.9866 2.00000 85 -5.3405 2.00000 86 -5.3238 2.00000 87 -5.2434 2.00000 88 -5.2403 2.00000 89 -5.1302 2.00000 90 -5.1198 2.00000 91 -5.0960 2.00000 92 -5.0070 2.00000 93 -4.9977 2.00000 94 -4.9902 2.00000 95 -4.9267 2.00000 96 -4.9019 2.00000 97 -4.8946 2.00000 98 -4.7937 2.00000 99 -4.7104 2.00000 100 -4.6444 2.00000 101 -4.5391 2.00000 102 -4.3550 2.00000 103 -4.3464 2.00000 104 -4.2712 2.00000 105 -3.9749 2.00000 106 -3.9239 2.00000 107 -3.8964 2.00000 108 -3.8423 2.00000 109 -3.7665 2.00000 110 -3.7311 2.00000 111 -3.6820 2.00000 112 -3.6682 2.00000 113 -3.5588 2.00000 114 -3.5404 2.00000 115 -3.5001 2.00000 116 -3.4892 2.00000 117 -3.4790 2.00000 118 -3.4694 2.00000 119 -3.4605 2.00000 120 -3.4602 2.00000 121 -3.3644 2.00000 122 -3.3497 2.00000 123 -3.3256 2.00000 124 -3.3218 2.00000 125 -3.0683 2.00000 126 -3.0670 2.00000 127 -2.7693 2.00000 128 -2.7666 2.00000 129 -2.5991 2.00000 130 -2.5638 2.00000 131 -2.5622 2.00000 132 -2.5134 2.00000 133 -2.4986 2.00000 134 -2.4442 2.00000 135 -2.4095 2.00000 136 -2.3592 2.00000 137 -2.3251 2.00000 138 -2.3143 2.00000 139 -2.2847 2.00000 140 -2.2572 2.00000 141 -2.2305 2.00000 142 -2.2161 2.00000 143 -2.0379 2.00000 144 -1.9841 2.00000 145 -1.9750 2.00000 146 -1.9202 2.00000 147 -1.8362 2.00000 148 -1.8122 2.00000 149 -1.8048 2.00000 150 -1.7472 2.00000 151 -1.7441 2.00000 152 -1.7170 2.00000 153 -1.7166 2.00000 154 -1.6801 2.00000 155 -1.6790 2.00000 156 -1.6696 2.00000 157 -1.6427 2.00000 158 -1.6156 2.00000 159 -1.6026 2.00000 160 -1.5903 2.00000 161 5.8613 0.00000 162 5.8628 0.00000 163 6.0429 0.00000 164 6.0609 0.00000 165 6.2431 0.00000 166 6.2957 0.00000 167 6.4035 0.00000 168 6.5994 0.00000 169 6.6376 0.00000 170 6.8114 0.00000 171 6.8997 0.00000 172 6.9181 0.00000 173 7.0638 0.00000 174 7.1232 0.00000 175 7.2118 0.00000 176 7.2541 0.00000 177 7.3377 0.00000 178 7.4278 0.00000 179 7.4646 0.00000 180 7.4916 0.00000 181 7.5103 0.00000 182 7.5714 0.00000 183 7.5817 0.00000 184 7.6779 0.00000 185 7.7437 0.00000 186 7.7622 0.00000 187 7.8288 0.00000 188 7.8361 0.00000 189 7.8788 0.00000 190 8.0222 0.00000 191 8.0437 0.00000 192 8.1709 0.00000 193 8.2634 0.00000 194 8.4490 0.00000 195 8.4825 0.00000 196 8.4969 0.00000 197 8.6101 0.00000 198 8.7164 0.00000 199 8.7836 0.00000 200 8.8550 0.00000 201 8.9735 0.00000 202 9.2727 0.00000 203 9.3005 0.00000 204 9.5973 0.00000 205 9.6436 0.00000 206 9.6684 0.00000 207 9.9752 0.00000 208 9.9836 0.00000 209 10.0349 0.00000 210 10.0602 0.00000 211 10.0927 0.00000 212 10.1729 0.00000 213 10.3271 0.00000 214 10.3711 0.00000 215 10.4878 0.00000 216 10.4939 0.00000 217 10.6244 0.00000 218 10.7377 0.00000 219 10.7640 0.00000 220 10.8516 0.00000 221 10.8722 0.00000 222 10.9745 0.00000 223 11.0351 0.00000 224 11.1462 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1263 2.00000 2 -24.1257 2.00000 3 -24.1249 2.00000 4 -24.1237 2.00000 5 -20.5607 2.00000 6 -20.5586 2.00000 7 -20.4655 2.00000 8 -20.4565 2.00000 9 -20.3220 2.00000 10 -20.3078 2.00000 11 -20.2946 2.00000 12 -20.2670 2.00000 13 -20.2407 2.00000 14 -20.1939 2.00000 15 -20.1545 2.00000 16 -20.1323 2.00000 17 -20.1168 2.00000 18 -20.0992 2.00000 19 -20.0628 2.00000 20 -20.0509 2.00000 21 -20.0352 2.00000 22 -20.0203 2.00000 23 -19.9874 2.00000 24 -19.9740 2.00000 25 -19.9252 2.00000 26 -19.9175 2.00000 27 -19.8819 2.00000 28 -19.8694 2.00000 29 -19.7860 2.00000 30 -19.7535 2.00000 31 -19.7379 2.00000 32 -19.7302 2.00000 33 -19.7075 2.00000 34 -19.6921 2.00000 35 -19.6770 2.00000 36 -19.6592 2.00000 37 -19.5419 2.00000 38 -19.5312 2.00000 39 -19.4925 2.00000 40 -19.4743 2.00000 41 -10.2798 2.00000 42 -10.2133 2.00000 43 -10.1991 2.00000 44 -10.1258 2.00000 45 -8.7052 2.00000 46 -8.6588 2.00000 47 -8.6224 2.00000 48 -8.5335 2.00000 49 -8.5104 2.00000 50 -8.4774 2.00000 51 -8.4273 2.00000 52 -8.4046 2.00000 53 -8.3763 2.00000 54 -8.3455 2.00000 55 -8.3194 2.00000 56 -8.2379 2.00000 57 -8.2116 2.00000 58 -8.1933 2.00000 59 -8.1447 2.00000 60 -8.1025 2.00000 61 -8.0930 2.00000 62 -8.0607 2.00000 63 -8.0157 2.00000 64 -7.9912 2.00000 65 -7.8248 2.00000 66 -7.7978 2.00000 67 -7.6635 2.00000 68 -7.6000 2.00000 69 -7.1396 2.00000 70 -7.0677 2.00000 71 -7.0023 2.00000 72 -6.9218 2.00000 73 -6.9055 2.00000 74 -6.8737 2.00000 75 -6.8431 2.00000 76 -6.7507 2.00000 77 -6.6618 2.00000 78 -6.5696 2.00000 79 -6.5316 2.00000 80 -6.4542 2.00000 81 -6.1775 2.00000 82 -6.1729 2.00000 83 -6.0199 2.00000 84 -6.0104 2.00000 85 -5.3931 2.00000 86 -5.3652 2.00000 87 -5.2784 2.00000 88 -5.1556 2.00000 89 -5.0929 2.00000 90 -5.0522 2.00000 91 -4.9837 2.00000 92 -4.9760 2.00000 93 -4.8900 2.00000 94 -4.8363 2.00000 95 -4.7954 2.00000 96 -4.7713 2.00000 97 -4.7194 2.00000 98 -4.6587 2.00000 99 -4.6120 2.00000 100 -4.5850 2.00000 101 -4.4543 2.00000 102 -4.4408 2.00000 103 -4.4061 2.00000 104 -4.3566 2.00000 105 -3.9745 2.00000 106 -3.9693 2.00000 107 -3.9047 2.00000 108 -3.8833 2.00000 109 -3.8226 2.00000 110 -3.7989 2.00000 111 -3.7682 2.00000 112 -3.7555 2.00000 113 -3.6947 2.00000 114 -3.5758 2.00000 115 -3.5581 2.00000 116 -3.4969 2.00000 117 -3.4930 2.00000 118 -3.4755 2.00000 119 -3.4337 2.00000 120 -3.4159 2.00000 121 -3.3856 2.00000 122 -3.3621 2.00000 123 -3.3347 2.00000 124 -3.3263 2.00000 125 -3.1131 2.00000 126 -3.1014 2.00000 127 -2.8075 2.00000 128 -2.7997 2.00000 129 -2.7069 2.00000 130 -2.6215 2.00000 131 -2.5766 2.00000 132 -2.5136 2.00000 133 -2.4903 2.00000 134 -2.3595 2.00000 135 -2.3492 2.00000 136 -2.3337 2.00000 137 -2.3064 2.00000 138 -2.2914 2.00000 139 -2.2665 2.00000 140 -2.2270 2.00000 141 -2.2036 2.00000 142 -2.1432 2.00000 143 -2.0346 2.00000 144 -2.0236 2.00000 145 -1.9747 2.00000 146 -1.9080 2.00000 147 -1.8474 2.00000 148 -1.8325 2.00000 149 -1.7875 2.00000 150 -1.7811 2.00000 151 -1.7428 2.00000 152 -1.7218 2.00000 153 -1.7214 2.00000 154 -1.7001 2.00000 155 -1.6881 2.00000 156 -1.6624 2.00000 157 -1.6279 2.00000 158 -1.6173 2.00000 159 -1.6004 2.00000 160 -1.5033 2.00000 161 5.3408 0.00000 162 5.4672 0.00000 163 5.7016 0.00000 164 5.9841 0.00000 165 6.0636 0.00000 166 6.1946 0.00000 167 6.3225 0.00000 168 6.5563 0.00000 169 6.7018 0.00000 170 6.7668 0.00000 171 6.8029 0.00000 172 7.0915 0.00000 173 7.1371 0.00000 174 7.2175 0.00000 175 7.3042 0.00000 176 7.3309 0.00000 177 7.3901 0.00000 178 7.4345 0.00000 179 7.4812 0.00000 180 7.5524 0.00000 181 7.5852 0.00000 182 7.6365 0.00000 183 7.7041 0.00000 184 7.7688 0.00000 185 7.8528 0.00000 186 7.9039 0.00000 187 7.9937 0.00000 188 8.0210 0.00000 189 8.1007 0.00000 190 8.1819 0.00000 191 8.2352 0.00000 192 8.3712 0.00000 193 8.4893 0.00000 194 8.5843 0.00000 195 8.7038 0.00000 196 8.7864 0.00000 197 8.8421 0.00000 198 8.9733 0.00000 199 9.0336 0.00000 200 9.1238 0.00000 201 9.2876 0.00000 202 9.3935 0.00000 203 9.4447 0.00000 204 9.4961 0.00000 205 9.5356 0.00000 206 9.6570 0.00000 207 9.7491 0.00000 208 9.8388 0.00000 209 9.9021 0.00000 210 10.0141 0.00000 211 10.0296 0.00000 212 10.0521 0.00000 213 10.1343 0.00000 214 10.2738 0.00000 215 10.4239 0.00000 216 10.4425 0.00000 217 10.5095 0.00000 218 10.5724 0.00000 219 10.5887 0.00000 220 10.6255 0.00000 221 10.7110 0.00000 222 10.8005 0.00000 223 10.8497 0.00000 224 10.9103 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.582 0.000 -0.000 0.000 0.000 -0.000 0.000 9.582 30.494 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 7.076 0.001 -0.000 10.442 0.001 -0.001 -0.000 -0.000 0.001 7.075 0.001 0.001 10.442 0.001 0.000 0.000 -0.000 0.001 7.076 -0.001 0.001 10.444 0.000 0.000 10.442 0.001 -0.001 14.553 0.002 -0.001 -0.000 -0.000 0.001 10.442 0.001 0.002 14.553 0.002 0.000 0.000 -0.001 0.001 10.444 -0.001 0.002 14.555 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.002 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.925 -0.048 0.000 0.000 0.000 0.000 0.000 0.000 0.005 -0.001 0.003 0.007 -0.005 -0.048 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.114 -0.001 0.003 -0.013 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.114 0.002 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.108 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.012 0.003 0.007 -0.012 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.004 0.001 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.013 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.016 -0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2853120 Edisp (eV): -5.83050 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.19506 462.19506 462.19506 Ewald -3688.12099 -3121.00508 -3774.19290 0.00000 0.00000 1024.82359 Hartree 2565.49002 2816.38558 2573.47305 -0.00002 0.00000 427.37031 E(xc) -1474.72645 -1472.19410 -1475.31240 0.00024 0.00004 3.53218 Local -3378.60099 -4120.93436 -3331.26340 0.00307 -0.00004 -1296.34144 n-local -850.88447 -852.86804 -853.56973 -0.00063 0.00007 3.51588 augment 214.78372 210.12006 216.84772 -0.00148 -0.00026 -10.04593 Kinetic 6158.50557 6087.53911 6192.82706 -0.00016 0.00010 -153.06621 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.01234 -7.82251 -8.18176 0.00000 0.00000 0.25778 ------------------------------------------------------------------------------------- Total 0.62914 1.41574 2.82270 0.00000 0.00000 0.04616 in kB 1.17989 2.65506 5.29366 0.00000 0.00000 0.08656 external pressure = 3.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.32 direct lattice vectors reciprocal lattice vectors 9.993339848 0.000000000 -0.046595115 0.100141249 -0.139805600 0.016000286 4.996669924 3.576394646 -0.023297557 0.000000000 0.279611200 0.000000000 -3.822094381 0.000000000 23.921404017 0.000195059 0.000000000 0.041834732 length of vectors 9.993448475 6.144741798 24.224821477 0.172713302 0.279611200 0.041835187 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.223E-13 0.505E-14 -.286E-12 -.374E-13 -.149E-13 -.196E-12 0.258E-25 0.000E+00 0.000E+00 -.280E-12 -.485E-12 -.285E-11 -.620E-14 -.961E-14 -.154E-12 0.392E-13 -.163E-13 0.249E-12 0.775E-25 0.000E+00 -.517E-25 -.206E-12 0.390E-12 0.231E-11 0.536E-06 -.348E+01 0.592E-05 0.493E-11 0.293E+01 -.936E-12 -.265E-16 0.587E+00 -.465E-19 0.154E-06 0.121E-04 -.514E-06 -.536E-06 0.348E+01 -.592E-05 -.494E-11 -.293E+01 0.929E-12 0.230E-16 -.587E+00 -.493E-19 -.154E-06 -.121E-04 0.514E-06 -.722E+01 -.787E+00 -.268E+02 0.814E+01 0.626E+00 0.268E+02 -.894E+00 0.102E+00 0.241E-01 -.121E-01 -.330E-02 0.403E-01 0.722E+01 -.787E+00 0.268E+02 -.814E+01 0.626E+00 -.268E+02 0.894E+00 0.102E+00 -.241E-01 0.121E-01 -.330E-02 -.403E-01 0.722E+01 0.787E+00 0.268E+02 -.814E+01 -.626E+00 -.268E+02 0.894E+00 -.102E+00 -.241E-01 0.121E-01 0.330E-02 -.403E-01 -.722E+01 0.787E+00 -.268E+02 0.814E+01 -.626E+00 0.268E+02 -.894E+00 -.102E+00 0.241E-01 -.121E-01 0.330E-02 0.403E-01 0.139E+03 -.154E+03 -.599E+02 -.167E+03 0.183E+03 0.692E+02 0.280E+02 -.293E+02 -.932E+01 0.219E-01 -.336E-01 0.674E-01 -.139E+03 -.154E+03 0.599E+02 0.167E+03 0.183E+03 -.692E+02 -.280E+02 -.293E+02 0.932E+01 -.219E-01 -.336E-01 -.674E-01 -.139E+03 0.154E+03 0.599E+02 0.167E+03 -.183E+03 -.692E+02 -.280E+02 0.293E+02 0.932E+01 -.219E-01 0.336E-01 -.674E-01 0.139E+03 0.154E+03 -.599E+02 -.167E+03 -.183E+03 0.692E+02 0.280E+02 0.293E+02 -.932E+01 0.219E-01 0.336E-01 0.674E-01 -.158E+03 0.595E+01 -.169E+03 0.188E+03 -.686E+01 0.200E+03 -.301E+02 0.910E+00 -.308E+02 -.192E-01 0.148E-04 0.322E-01 0.158E+03 0.595E+01 0.169E+03 -.188E+03 -.686E+01 -.200E+03 0.301E+02 0.910E+00 0.308E+02 0.192E-01 0.160E-04 -.322E-01 0.158E+03 -.595E+01 0.169E+03 -.188E+03 0.686E+01 -.200E+03 0.301E+02 -.910E+00 0.308E+02 0.192E-01 -.148E-04 -.322E-01 -.158E+03 -.595E+01 -.169E+03 0.188E+03 0.686E+01 0.200E+03 -.301E+02 -.910E+00 -.308E+02 -.192E-01 -.160E-04 0.322E-01 -.111E+03 -.608E+02 0.202E+03 0.128E+03 0.700E+02 -.241E+03 -.170E+02 -.913E+01 0.381E+02 0.207E-01 0.112E-02 -.178E-01 0.111E+03 -.608E+02 -.202E+03 -.128E+03 0.700E+02 0.241E+03 0.170E+02 -.913E+01 -.381E+02 -.207E-01 0.112E-02 0.178E-01 0.111E+03 0.608E+02 -.202E+03 -.128E+03 -.700E+02 0.241E+03 0.170E+02 0.913E+01 -.381E+02 -.207E-01 -.112E-02 0.178E-01 -.111E+03 0.608E+02 0.202E+03 0.128E+03 -.700E+02 -.241E+03 -.170E+02 0.913E+01 0.381E+02 0.207E-01 -.112E-02 -.178E-01 0.991E+02 0.209E+03 -.152E+02 -.119E+03 -.247E+03 0.135E+02 0.196E+02 0.374E+02 0.172E+01 -.608E-03 0.380E-01 0.499E-01 -.991E+02 0.209E+03 0.152E+02 0.119E+03 -.247E+03 -.135E+02 -.196E+02 0.374E+02 -.172E+01 0.610E-03 0.380E-01 -.499E-01 -.991E+02 -.209E+03 0.152E+02 0.119E+03 0.247E+03 -.135E+02 -.196E+02 -.374E+02 -.172E+01 0.608E-03 -.380E-01 -.499E-01 0.991E+02 -.209E+03 -.152E+02 -.119E+03 0.247E+03 0.135E+02 0.196E+02 -.374E+02 0.172E+01 -.610E-03 -.380E-01 0.499E-01 -.318E+02 -.292E+02 0.424E+02 0.383E+02 0.184E+02 -.756E+02 -.664E+01 0.109E+02 0.331E+02 -.228E-01 -.846E-02 0.215E-01 0.318E+02 -.292E+02 -.424E+02 -.383E+02 0.184E+02 0.756E+02 0.664E+01 0.109E+02 -.331E+02 0.228E-01 -.846E-02 -.215E-01 0.318E+02 0.292E+02 -.424E+02 -.383E+02 -.184E+02 0.756E+02 0.664E+01 -.109E+02 -.331E+02 0.228E-01 0.846E-02 -.215E-01 -.318E+02 0.292E+02 0.424E+02 0.383E+02 -.184E+02 -.756E+02 -.664E+01 -.109E+02 0.331E+02 -.228E-01 0.846E-02 0.215E-01 0.418E+02 -.289E+02 -.577E+01 -.546E+02 0.600E+02 -.415E+01 0.128E+02 -.311E+02 0.100E+02 0.708E-02 -.451E-02 0.407E-02 -.418E+02 -.289E+02 0.577E+01 0.546E+02 0.600E+02 0.415E+01 -.128E+02 -.311E+02 -.100E+02 -.708E-02 -.451E-02 -.408E-02 -.418E+02 0.289E+02 0.577E+01 0.546E+02 -.600E+02 0.415E+01 -.128E+02 0.311E+02 -.100E+02 -.708E-02 0.451E-02 -.407E-02 0.418E+02 0.289E+02 -.577E+01 -.546E+02 -.600E+02 -.415E+01 0.128E+02 0.311E+02 0.100E+02 0.708E-02 0.451E-02 0.408E-02 -.444E+01 0.490E+02 -.276E+02 0.349E+02 -.656E+02 0.262E+02 -.304E+02 0.167E+02 0.138E+01 0.493E-01 -.279E-01 0.345E-01 0.444E+01 0.490E+02 0.276E+02 -.349E+02 -.656E+02 -.262E+02 0.304E+02 0.167E+02 -.138E+01 -.493E-01 -.279E-01 -.345E-01 0.444E+01 -.490E+02 0.276E+02 -.349E+02 0.656E+02 -.262E+02 0.304E+02 -.167E+02 -.138E+01 -.493E-01 0.279E-01 -.345E-01 -.444E+01 -.490E+02 -.276E+02 0.349E+02 0.656E+02 0.262E+02 -.304E+02 -.167E+02 0.138E+01 0.493E-01 0.279E-01 0.345E-01 0.103E+01 0.277E+01 0.537E+02 0.192E+01 -.110E+02 -.889E+02 -.284E+01 0.812E+01 0.353E+02 -.209E-01 0.310E-01 -.274E-01 -.103E+01 0.277E+01 -.537E+02 -.192E+01 -.110E+02 0.889E+02 0.284E+01 0.812E+01 -.353E+02 0.209E-01 0.310E-01 0.274E-01 -.103E+01 -.277E+01 -.537E+02 -.192E+01 0.110E+02 0.889E+02 0.284E+01 -.812E+01 -.353E+02 0.209E-01 -.310E-01 0.274E-01 0.103E+01 -.277E+01 0.537E+02 0.192E+01 0.110E+02 -.889E+02 -.284E+01 -.812E+01 0.353E+02 -.209E-01 -.310E-01 -.274E-01 0.383E+01 -.254E+02 -.435E+01 0.110E+02 0.552E+02 0.530E+01 -.150E+02 -.298E+02 -.926E+00 0.190E-01 0.648E-02 -.424E-01 -.383E+01 -.254E+02 0.435E+01 -.110E+02 0.552E+02 -.530E+01 0.150E+02 -.298E+02 0.926E+00 -.190E-01 0.648E-02 0.424E-01 -.383E+01 0.254E+02 0.435E+01 -.110E+02 -.552E+02 -.530E+01 0.150E+02 0.298E+02 0.926E+00 -.190E-01 -.648E-02 0.424E-01 0.383E+01 0.254E+02 -.435E+01 0.110E+02 -.552E+02 0.530E+01 -.150E+02 0.298E+02 -.926E+00 0.190E-01 -.648E-02 -.424E-01 0.112E+02 -.947E+01 -.170E+02 -.980E+01 0.108E+02 0.504E+02 -.139E+01 -.138E+01 -.335E+02 0.167E-01 -.158E-01 0.407E-01 -.112E+02 -.947E+01 0.170E+02 0.980E+01 0.108E+02 -.504E+02 0.139E+01 -.138E+01 0.335E+02 -.166E-01 -.158E-01 -.407E-01 -.112E+02 0.947E+01 0.170E+02 0.980E+01 -.108E+02 -.504E+02 0.139E+01 0.138E+01 0.335E+02 -.167E-01 0.158E-01 -.407E-01 0.112E+02 0.947E+01 -.170E+02 -.980E+01 -.108E+02 0.504E+02 -.139E+01 0.138E+01 -.335E+02 0.166E-01 0.158E-01 0.407E-01 -.295E+02 0.226E+01 -.467E+02 0.339E+02 -.424E+01 0.531E+02 -.431E+01 0.203E+01 -.633E+01 -.307E-04 -.665E-03 0.650E-02 0.295E+02 0.226E+01 0.467E+02 -.339E+02 -.424E+01 -.531E+02 0.431E+01 0.203E+01 0.633E+01 0.308E-04 -.665E-03 -.650E-02 0.295E+02 -.226E+01 0.467E+02 -.339E+02 0.424E+01 -.531E+02 0.431E+01 -.203E+01 0.633E+01 0.307E-04 0.665E-03 -.650E-02 -.295E+02 -.226E+01 -.467E+02 0.339E+02 0.424E+01 0.531E+02 -.431E+01 -.203E+01 -.633E+01 -.308E-04 0.665E-03 0.650E-02 0.235E+02 -.473E+02 -.841E+01 -.282E+02 0.532E+02 0.100E+02 0.481E+01 -.584E+01 -.163E+01 -.256E-02 0.266E-02 0.430E-02 -.235E+02 -.473E+02 0.841E+01 0.282E+02 0.532E+02 -.100E+02 -.481E+01 -.584E+01 0.163E+01 0.256E-02 0.266E-02 -.430E-02 -.235E+02 0.473E+02 0.841E+01 0.282E+02 -.532E+02 -.100E+02 -.481E+01 0.584E+01 0.163E+01 0.256E-02 -.266E-02 -.430E-02 0.235E+02 0.473E+02 -.841E+01 -.282E+02 -.532E+02 0.100E+02 0.481E+01 0.584E+01 -.163E+01 -.256E-02 -.266E-02 0.430E-02 0.267E+02 0.449E+02 0.687E+01 -.306E+02 -.516E+02 -.727E+01 0.393E+01 0.664E+01 0.419E+00 -.532E-03 -.417E-02 0.278E-02 -.267E+02 0.449E+02 -.687E+01 0.306E+02 -.516E+02 0.727E+01 -.393E+01 0.664E+01 -.419E+00 0.532E-03 -.417E-02 -.278E-02 -.267E+02 -.449E+02 -.687E+01 0.306E+02 0.516E+02 0.727E+01 -.393E+01 -.664E+01 -.419E+00 0.532E-03 0.417E-02 -.278E-02 0.267E+02 -.449E+02 0.687E+01 -.306E+02 0.516E+02 -.727E+01 0.393E+01 -.664E+01 0.419E+00 -.532E-03 0.417E-02 0.278E-02 -.373E+02 0.157E+02 -.345E+02 0.438E+02 -.169E+02 0.387E+02 -.654E+01 0.118E+01 -.421E+01 0.291E-02 -.676E-03 0.434E-02 0.373E+02 0.157E+02 0.345E+02 -.438E+02 -.169E+02 -.387E+02 0.654E+01 0.118E+01 0.421E+01 -.291E-02 -.676E-03 -.434E-02 0.373E+02 -.157E+02 0.345E+02 -.438E+02 0.169E+02 -.387E+02 0.654E+01 -.118E+01 0.421E+01 -.291E-02 0.676E-03 -.434E-02 -.373E+02 -.157E+02 -.345E+02 0.438E+02 0.169E+02 0.387E+02 -.654E+01 -.118E+01 -.421E+01 0.291E-02 0.676E-03 0.434E-02 0.213E+02 -.269E+02 -.432E+02 -.233E+02 0.318E+02 0.492E+02 0.198E+01 -.495E+01 -.601E+01 0.156E-02 0.182E-04 0.620E-02 -.213E+02 -.269E+02 0.432E+02 0.233E+02 0.318E+02 -.492E+02 -.198E+01 -.495E+01 0.601E+01 -.156E-02 0.182E-04 -.620E-02 -.213E+02 0.269E+02 0.432E+02 0.233E+02 -.318E+02 -.492E+02 -.198E+01 0.495E+01 0.601E+01 -.156E-02 -.182E-04 -.620E-02 0.213E+02 0.269E+02 -.432E+02 -.233E+02 -.318E+02 0.492E+02 0.198E+01 0.495E+01 -.601E+01 0.156E-02 -.182E-04 0.620E-02 0.547E+02 0.168E+02 0.272E+02 -.612E+02 -.182E+02 -.324E+02 0.627E+01 0.144E+01 0.514E+01 -.198E-02 -.274E-02 -.182E-02 -.547E+02 0.168E+02 -.272E+02 0.612E+02 -.182E+02 0.324E+02 -.627E+01 0.144E+01 -.514E+01 0.198E-02 -.274E-02 0.182E-02 -.547E+02 -.168E+02 -.272E+02 0.612E+02 0.182E+02 0.324E+02 -.627E+01 -.144E+01 -.514E+01 0.198E-02 0.274E-02 0.182E-02 0.547E+02 -.168E+02 0.272E+02 -.612E+02 0.182E+02 -.324E+02 0.627E+01 -.144E+01 0.514E+01 -.198E-02 0.274E-02 -.182E-02 0.339E+02 0.272E+02 -.382E+02 -.389E+02 -.302E+02 0.437E+02 0.493E+01 0.298E+01 -.543E+01 -.395E-02 0.531E-03 -.179E-02 -.339E+02 0.272E+02 0.382E+02 0.389E+02 -.302E+02 -.437E+02 -.493E+01 0.298E+01 0.543E+01 0.395E-02 0.531E-03 0.179E-02 -.339E+02 -.272E+02 0.382E+02 0.389E+02 0.302E+02 -.437E+02 -.493E+01 -.298E+01 0.543E+01 0.395E-02 -.531E-03 0.179E-02 0.339E+02 -.272E+02 -.382E+02 -.389E+02 0.302E+02 0.437E+02 0.493E+01 -.298E+01 -.543E+01 -.395E-02 -.531E-03 -.179E-02 -.220E+02 -.418E+02 -.171E+02 0.253E+02 0.476E+02 0.203E+02 -.343E+01 -.576E+01 -.327E+01 -.441E-03 0.322E-02 -.231E-02 0.220E+02 -.418E+02 0.171E+02 -.253E+02 0.476E+02 -.203E+02 0.343E+01 -.576E+01 0.327E+01 0.441E-03 0.322E-02 0.231E-02 0.220E+02 0.418E+02 0.171E+02 -.253E+02 -.476E+02 -.203E+02 0.343E+01 0.576E+01 0.327E+01 0.441E-03 -.322E-02 0.231E-02 -.220E+02 0.418E+02 -.171E+02 0.253E+02 -.476E+02 0.203E+02 -.343E+01 0.576E+01 -.327E+01 -.441E-03 -.322E-02 -.231E-02 -.134E+02 0.461E+02 -.226E+02 0.161E+02 -.524E+02 0.263E+02 -.282E+01 0.626E+01 -.363E+01 0.276E-02 -.374E-02 -.205E-02 0.134E+02 0.461E+02 0.226E+02 -.161E+02 -.524E+02 -.263E+02 0.282E+01 0.626E+01 0.363E+01 -.276E-02 -.374E-02 0.205E-02 0.134E+02 -.461E+02 0.226E+02 -.161E+02 0.524E+02 -.263E+02 0.282E+01 -.626E+01 0.363E+01 -.276E-02 0.374E-02 0.205E-02 -.134E+02 -.461E+02 -.226E+02 0.161E+02 0.524E+02 0.263E+02 -.282E+01 -.626E+01 -.363E+01 0.276E-02 0.374E-02 -.205E-02 0.593E+02 0.119E+02 0.207E+02 -.665E+02 -.134E+02 -.237E+02 0.726E+01 0.149E+01 0.301E+01 -.247E-02 0.978E-04 -.333E-02 -.593E+02 0.119E+02 -.207E+02 0.665E+02 -.134E+02 0.237E+02 -.726E+01 0.149E+01 -.301E+01 0.247E-02 0.981E-04 0.333E-02 -.593E+02 -.119E+02 -.207E+02 0.665E+02 0.134E+02 0.237E+02 -.726E+01 -.149E+01 -.301E+01 0.247E-02 -.978E-04 0.333E-02 0.593E+02 -.119E+02 0.207E+02 -.665E+02 0.134E+02 -.237E+02 0.726E+01 -.149E+01 0.301E+01 -.247E-02 -.981E-04 -.333E-02 0.769E+01 0.400E+02 0.358E+02 -.872E+01 -.466E+02 -.398E+02 0.104E+01 0.669E+01 0.400E+01 -.355E-03 -.437E-02 0.419E-02 -.769E+01 0.400E+02 -.358E+02 0.872E+01 -.466E+02 0.398E+02 -.104E+01 0.669E+01 -.400E+01 0.355E-03 -.437E-02 -.419E-02 -.769E+01 -.400E+02 -.358E+02 0.872E+01 0.466E+02 0.398E+02 -.104E+01 -.669E+01 -.400E+01 0.355E-03 0.437E-02 -.419E-02 0.769E+01 -.400E+02 0.358E+02 -.872E+01 0.466E+02 -.398E+02 0.104E+01 -.669E+01 0.400E+01 -.355E-03 0.437E-02 0.419E-02 0.564E+01 -.402E+02 0.373E+02 -.623E+01 0.466E+02 -.421E+02 0.557E+00 -.646E+01 0.464E+01 0.572E-03 0.328E-02 0.298E-02 -.564E+01 -.402E+02 -.373E+02 0.623E+01 0.466E+02 0.421E+02 -.557E+00 -.646E+01 -.464E+01 -.572E-03 0.328E-02 -.298E-02 -.564E+01 0.402E+02 -.373E+02 0.623E+01 -.466E+02 0.421E+02 -.557E+00 0.646E+01 -.464E+01 -.572E-03 -.328E-02 -.298E-02 0.564E+01 0.402E+02 0.373E+02 -.623E+01 -.466E+02 -.421E+02 0.557E+00 0.646E+01 0.464E+01 0.572E-03 -.328E-02 0.298E-02 ----------------------------------------------------------------------------------------------- 0.489E-10 -.208E-10 -.523E-10 0.888E-15 0.227E-12 -.561E-12 -.102E-13 -.533E-14 0.311E-13 -.807E-11 -.324E-11 0.409E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 -1.91105 0.00000 11.96070 0.000000 -0.000000 0.000000 4.04115 3.15214 5.95705 0.000000 0.026569 0.000000 7.12677 0.42426 17.89446 -0.000000 -0.026569 0.000000 8.21940 3.19782 2.90870 -0.005845 -0.063967 0.027342 9.85623 3.19782 8.95882 0.005845 -0.063967 -0.027342 2.94852 0.37857 20.94282 0.005845 0.063967 -0.027342 1.31168 0.37857 14.89269 -0.005845 0.063967 0.027342 2.22612 0.69255 3.24540 -0.061350 -0.068904 0.033174 5.85618 0.69255 8.66871 0.061350 -0.068904 -0.033174 8.94180 2.88385 20.60611 0.061350 0.068904 -0.033174 5.31174 2.88385 15.18281 -0.061350 0.068904 0.033174 9.25072 3.14347 3.97074 -0.028485 -0.004427 0.043113 8.82492 3.14347 7.89677 0.028485 -0.004427 -0.043113 1.91720 0.43293 19.88077 0.028485 0.004427 -0.043113 2.34300 0.43293 15.95474 -0.028485 0.004427 0.043113 8.85509 3.51383 1.59241 0.090666 0.027136 -0.204575 9.22054 3.51383 10.27510 -0.090666 0.027136 0.204575 2.31283 0.06256 22.25910 -0.090666 -0.027136 0.204575 1.94737 0.06256 13.57641 0.090666 -0.027136 -0.204575 7.53149 1.87571 2.78543 -0.020066 0.068308 0.062754 10.54414 1.87571 9.08208 0.020066 0.068308 -0.062754 3.63642 1.70069 21.06608 0.020066 -0.068308 -0.062754 0.62378 1.70069 14.76943 -0.020066 -0.068308 0.062754 10.72676 1.56927 1.05663 -0.124620 0.145881 -0.028299 7.34887 1.56927 10.81089 0.124620 0.145881 0.028299 0.44115 2.00712 22.79489 0.124620 -0.145881 0.028299 3.81905 2.00712 13.04063 -0.124620 -0.145881 -0.028299 5.09807 2.34872 1.61870 0.038741 -0.051310 0.090614 2.98422 2.34872 10.29541 -0.038741 -0.051310 -0.090614 6.06984 1.22767 22.23281 -0.038741 0.051310 -0.090614 8.18370 1.22767 13.55610 0.038741 0.051310 0.090614 8.02988 0.37346 0.48007 0.065052 0.056192 0.053454 0.05241 0.37346 11.43403 -0.065052 0.056192 -0.053454 -1.85864 -0.37346 23.39474 -0.065052 -0.056192 -0.053454 6.11884 -0.37346 12.44077 0.065052 -0.056192 0.053454 7.72431 1.08068 6.65323 0.097122 -0.083646 -0.031841 10.35132 1.08068 5.21428 -0.097122 -0.083646 0.031841 3.44360 2.49571 17.19828 -0.097122 0.083646 0.031841 0.81659 2.49571 18.63723 0.097122 0.083646 -0.031841 2.75969 1.75184 6.73433 -0.131968 0.022234 -0.017257 5.32260 1.75184 5.17977 0.131968 0.022234 0.017257 8.40822 1.82456 17.11718 0.131968 -0.022234 0.017257 5.84531 1.82456 18.67174 -0.131968 -0.022234 -0.017257 12.85202 3.15558 4.24261 -0.004852 -0.101030 -0.040719 5.22361 3.15558 7.62490 0.004852 -0.101030 0.040719 -1.68411 0.42082 19.60890 0.004852 0.101030 0.040719 5.94430 0.42082 16.22661 -0.004852 0.101030 -0.040719 1.25548 1.32874 1.90293 0.046127 0.022985 0.074437 6.82681 1.32874 10.01118 -0.046127 0.022985 -0.074437 -0.08091 2.24765 21.99518 -0.046127 -0.022985 -0.074437 4.34111 2.24765 13.84033 0.046127 -0.022985 0.074437 10.11398 2.31087 1.29100 0.054578 -0.058639 -0.024907 7.96165 2.31087 10.57651 -0.054578 -0.058639 0.024907 1.05393 1.26552 22.56051 -0.054578 0.058639 0.024907 3.20627 1.26552 13.27500 0.054578 0.058639 -0.024907 4.61251 1.48714 1.57618 -0.021433 0.027434 -0.011881 3.46978 1.48714 10.33792 0.021433 0.027434 0.011881 6.55540 2.08925 22.27533 0.021433 -0.027434 0.011881 7.69814 2.08925 13.51359 -0.021433 -0.027434 -0.011881 5.91875 2.18342 2.14007 -0.052835 -0.039473 -0.025683 2.16354 2.18342 9.77404 0.052835 -0.039473 0.025683 5.24916 1.39297 21.71144 0.052835 0.039473 0.025683 9.00437 1.39297 14.07747 -0.052835 0.039473 -0.025683 7.76601 0.98440 1.20270 -0.028523 -0.024184 0.008585 0.31628 0.98440 10.71140 0.028523 -0.024184 -0.008585 3.40190 2.59200 22.64881 0.028523 0.024184 -0.008585 10.85164 2.59200 13.14011 -0.028523 0.024184 0.008585 7.27370 0.22190 -0.12121 -0.142751 0.003552 -0.073089 0.80859 0.22190 12.03532 0.142751 0.003552 0.073089 7.71631 3.35449 0.05132 0.142751 -0.003552 0.073089 10.35933 3.35449 11.81619 -0.142751 -0.003552 -0.073089 7.11602 0.71885 7.34262 -0.079781 -0.024140 0.056398 0.96627 0.71885 4.57149 0.079781 -0.024140 -0.056398 4.05189 2.85755 16.50890 0.079781 0.024140 -0.056398 10.20165 2.85755 19.28002 -0.079781 0.024140 0.056398 8.17703 1.84470 7.10857 -0.038395 0.085493 -0.027287 9.89861 1.84470 4.75894 0.038395 0.085493 0.027287 2.99089 1.73170 16.74294 0.038395 -0.085493 0.027287 1.26931 1.73170 19.09257 -0.038395 -0.085493 -0.027287 3.10413 0.94391 7.19036 -0.052145 -0.012099 0.002097 4.97816 0.94391 4.72375 0.052145 -0.012099 -0.002097 8.06378 2.63248 16.66115 0.052145 0.012099 -0.002097 6.18976 2.63248 19.12776 -0.052145 0.012099 0.002097 1.86904 1.54888 6.36606 0.060037 -0.026802 -0.033075 6.21325 1.54888 5.54805 -0.060037 -0.026802 0.033075 -0.69447 2.02751 17.53204 -0.060037 0.026802 0.033075 4.95467 2.02751 18.30347 0.060037 0.026802 -0.033075 2.73011 2.32719 3.76701 0.011301 0.106741 0.012893 5.35218 2.32719 8.14710 -0.011301 0.106741 -0.012893 -1.55554 1.24920 20.13110 -0.011301 -0.106741 -0.012893 5.81574 1.24920 15.70441 0.011301 -0.106741 0.012893 7.78825 0.36316 3.67465 -0.014070 0.039816 -0.084027 0.29404 0.36316 8.23946 0.014070 0.039816 0.084027 3.37966 3.21324 20.17686 0.014070 -0.039816 0.084027 10.87387 3.21324 15.61205 -0.014070 -0.039816 -0.084027 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5076737445 eV energy without entropy= -511.5076737445 energy(sigma->0) = -511.50767374 d Force = 0.4584160E-02[ 0.206E-02, 0.711E-02] d Energy = 0.3134379E-02 0.145E-02 d Force = 0.6201229E+00[ 0.616E+00, 0.624E+00] d Ewald = 0.4807196E+01-0.419E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9659541E-02 (-0.2284001E+00) number of electron 319.9999999 magnetization augmentation part 24.5144487 magnetization free energy = -0.505687203586E+03 energy without entropy= -0.505687203586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3680475E-02 (-0.4920673E-02) number of electron 319.9999999 magnetization augmentation part 24.5218932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 1.1178 free energy = -0.505690884061E+03 energy without entropy= -0.505690884061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.6577603E-03 (-0.1226368E-03) number of electron 319.9999999 magnetization augmentation part 24.5218932 magnetization free energy = -0.505690226301E+03 energy without entropy= -0.505690226301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8920 2 -38.8920 3 -39.2047 4 -39.2047 5 -95.7284 6 -95.7284 7 -95.7284 8 -95.7284 9 -75.4198 10 -75.4198 11 -75.4198 12 -75.4198 13 -75.3506 14 -75.3505 15 -75.3506 16 -75.3505 17 -75.2894 18 -75.2894 19 -75.2894 20 -75.2894 21 -75.3973 22 -75.3973 23 -75.3973 24 -75.3973 25 -75.2724 26 -75.2724 27 -75.2724 28 -75.2724 29 -75.0953 30 -75.0953 31 -75.0953 32 -75.0953 33 -75.3364 34 -75.3364 35 -75.3364 36 -75.3364 37 -75.6784 38 -75.6784 39 -75.6784 40 -75.6784 41 -75.3367 42 -75.3368 43 -75.3367 44 -75.3368 45 -75.4135 46 -75.4135 47 -75.4135 48 -75.4135 49 -38.8322 50 -38.8322 51 -38.8322 52 -38.8322 53 -38.8447 54 -38.8447 55 -38.8447 56 -38.8447 57 -38.5834 58 -38.5834 59 -38.5834 60 -38.5834 61 -38.7546 62 -38.7546 63 -38.7546 64 -38.7546 65 -38.9778 66 -38.9778 67 -38.9778 68 -38.9778 69 -38.9585 70 -38.9585 71 -38.9585 72 -38.9585 73 -39.1274 74 -39.1274 75 -39.1274 76 -39.1274 77 -38.8639 78 -38.8639 79 -38.8639 80 -38.8639 81 -38.7350 82 -38.7350 83 -38.7350 84 -38.7350 85 -38.9582 86 -38.9581 87 -38.9582 88 -38.9581 89 -38.9764 90 -38.9764 91 -38.9764 92 -38.9764 93 -38.9093 94 -38.9093 95 -38.9093 96 -38.9093 E-fermi : -1.1733 XC(G=0): -8.3541 alpha+bet : -6.8184 Fermi energy: -1.1733496492 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1320 2.00000 2 -24.1307 2.00000 3 -24.1297 2.00000 4 -24.1285 2.00000 5 -20.5876 2.00000 6 -20.5776 2.00000 7 -20.4135 2.00000 8 -20.3657 2.00000 9 -20.3066 2.00000 10 -20.2661 2.00000 11 -20.1745 2.00000 12 -20.1740 2.00000 13 -20.1526 2.00000 14 -20.1355 2.00000 15 -20.1347 2.00000 16 -20.1196 2.00000 17 -20.0869 2.00000 18 -20.0808 2.00000 19 -20.0501 2.00000 20 -20.0050 2.00000 21 -20.0035 2.00000 22 -19.9767 2.00000 23 -19.9724 2.00000 24 -19.9384 2.00000 25 -19.9225 2.00000 26 -19.9086 2.00000 27 -19.8326 2.00000 28 -19.8187 2.00000 29 -19.7957 2.00000 30 -19.7877 2.00000 31 -19.7819 2.00000 32 -19.7630 2.00000 33 -19.7220 2.00000 34 -19.7160 2.00000 35 -19.7120 2.00000 36 -19.7100 2.00000 37 -19.6572 2.00000 38 -19.6346 2.00000 39 -19.6264 2.00000 40 -19.6044 2.00000 41 -10.0209 2.00000 42 -9.9831 2.00000 43 -9.9653 2.00000 44 -9.9253 2.00000 45 -8.7519 2.00000 46 -8.7379 2.00000 47 -8.6266 2.00000 48 -8.6007 2.00000 49 -8.5913 2.00000 50 -8.5791 2.00000 51 -8.5207 2.00000 52 -8.5156 2.00000 53 -8.4021 2.00000 54 -8.3886 2.00000 55 -8.3790 2.00000 56 -8.3295 2.00000 57 -8.2964 2.00000 58 -8.2876 2.00000 59 -8.2175 2.00000 60 -8.1586 2.00000 61 -8.0098 2.00000 62 -8.0057 2.00000 63 -8.0025 2.00000 64 -7.9479 2.00000 65 -7.8705 2.00000 66 -7.8565 2.00000 67 -7.8332 2.00000 68 -7.8173 2.00000 69 -7.2339 2.00000 70 -7.2212 2.00000 71 -7.1821 2.00000 72 -7.1818 2.00000 73 -7.0218 2.00000 74 -6.9491 2.00000 75 -6.8189 2.00000 76 -6.7155 2.00000 77 -6.5963 2.00000 78 -6.5659 2.00000 79 -6.4471 2.00000 80 -6.4408 2.00000 81 -5.9607 2.00000 82 -5.9414 2.00000 83 -5.9313 2.00000 84 -5.8917 2.00000 85 -5.4335 2.00000 86 -5.4134 2.00000 87 -5.2897 2.00000 88 -5.2649 2.00000 89 -5.0759 2.00000 90 -5.0682 2.00000 91 -4.9040 2.00000 92 -4.8336 2.00000 93 -4.7907 2.00000 94 -4.7726 2.00000 95 -4.7232 2.00000 96 -4.7227 2.00000 97 -4.6365 2.00000 98 -4.6341 2.00000 99 -4.5834 2.00000 100 -4.4599 2.00000 101 -4.4426 2.00000 102 -4.3910 2.00000 103 -4.3378 2.00000 104 -4.2932 2.00000 105 -3.8757 2.00000 106 -3.8182 2.00000 107 -3.7948 2.00000 108 -3.7806 2.00000 109 -3.7674 2.00000 110 -3.7245 2.00000 111 -3.7194 2.00000 112 -3.7145 2.00000 113 -3.6024 2.00000 114 -3.5859 2.00000 115 -3.5453 2.00000 116 -3.4929 2.00000 117 -3.4509 2.00000 118 -3.4385 2.00000 119 -3.4336 2.00000 120 -3.4217 2.00000 121 -3.3839 2.00000 122 -3.3783 2.00000 123 -3.3639 2.00000 124 -3.3574 2.00000 125 -3.1044 2.00000 126 -3.0950 2.00000 127 -3.0628 2.00000 128 -3.0616 2.00000 129 -2.8236 2.00000 130 -2.8212 2.00000 131 -2.4077 2.00000 132 -2.4048 2.00000 133 -2.3798 2.00000 134 -2.3798 2.00000 135 -2.3680 2.00000 136 -2.3642 2.00000 137 -2.2496 2.00000 138 -2.2056 2.00000 139 -2.1587 2.00000 140 -2.1557 2.00000 141 -2.1537 2.00000 142 -2.0672 2.00000 143 -2.0582 2.00000 144 -1.9992 2.00000 145 -1.8309 2.00000 146 -1.8251 2.00000 147 -1.8203 2.00000 148 -1.7914 2.00000 149 -1.7588 2.00000 150 -1.7552 2.00000 151 -1.7442 2.00000 152 -1.7354 2.00000 153 -1.7339 2.00000 154 -1.7142 2.00000 155 -1.7108 2.00000 156 -1.7100 2.00000 157 -1.6846 2.00000 158 -1.6216 2.00000 159 -1.5427 2.00000 160 -1.5216 2.00000 161 3.8954 0.00000 162 4.3287 0.00000 163 4.3733 0.00000 164 5.2019 0.00000 165 5.7666 0.00000 166 6.4000 0.00000 167 6.8228 0.00000 168 6.9184 0.00000 169 6.9281 0.00000 170 7.1146 0.00000 171 7.1455 0.00000 172 7.1746 0.00000 173 7.2042 0.00000 174 7.2631 0.00000 175 7.3127 0.00000 176 7.3172 0.00000 177 7.4094 0.00000 178 7.4578 0.00000 179 7.6137 0.00000 180 7.8159 0.00000 181 7.8592 0.00000 182 7.9244 0.00000 183 7.9783 0.00000 184 8.0067 0.00000 185 8.1645 0.00000 186 8.1846 0.00000 187 8.2779 0.00000 188 8.3706 0.00000 189 8.5498 0.00000 190 8.5616 0.00000 191 8.6154 0.00000 192 8.6916 0.00000 193 8.7269 0.00000 194 8.7414 0.00000 195 9.0103 0.00000 196 9.0181 0.00000 197 9.0356 0.00000 198 9.1909 0.00000 199 9.2029 0.00000 200 9.2287 0.00000 201 9.2650 0.00000 202 9.3812 0.00000 203 9.4155 0.00000 204 9.5510 0.00000 205 9.5878 0.00000 206 9.6160 0.00000 207 9.6583 0.00000 208 9.6646 0.00000 209 9.7965 0.00000 210 9.8219 0.00000 211 9.8232 0.00000 212 9.8323 0.00000 213 10.1803 0.00000 214 10.2389 0.00000 215 10.3418 0.00000 216 10.3511 0.00000 217 10.3528 0.00000 218 10.4466 0.00000 219 10.4632 0.00000 220 10.6098 0.00000 221 10.6729 0.00000 222 10.6745 0.00000 223 10.7266 0.00000 224 10.8014 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1263 2.00000 2 -24.1254 2.00000 3 -24.1246 2.00000 4 -24.1233 2.00000 5 -20.5629 2.00000 6 -20.5605 2.00000 7 -20.4355 2.00000 8 -20.4160 2.00000 9 -20.3326 2.00000 10 -20.3138 2.00000 11 -20.2719 2.00000 12 -20.2518 2.00000 13 -20.2105 2.00000 14 -20.1590 2.00000 15 -20.1467 2.00000 16 -20.1199 2.00000 17 -20.1033 2.00000 18 -20.0725 2.00000 19 -20.0579 2.00000 20 -20.0319 2.00000 21 -20.0243 2.00000 22 -20.0075 2.00000 23 -19.9915 2.00000 24 -19.9258 2.00000 25 -19.9157 2.00000 26 -19.8946 2.00000 27 -19.8723 2.00000 28 -19.8593 2.00000 29 -19.7781 2.00000 30 -19.7682 2.00000 31 -19.7456 2.00000 32 -19.7375 2.00000 33 -19.7193 2.00000 34 -19.6945 2.00000 35 -19.6800 2.00000 36 -19.6697 2.00000 37 -19.5906 2.00000 38 -19.5531 2.00000 39 -19.5235 2.00000 40 -19.4984 2.00000 41 -10.2287 2.00000 42 -10.1787 2.00000 43 -10.1470 2.00000 44 -10.0885 2.00000 45 -8.7282 2.00000 46 -8.7071 2.00000 47 -8.5966 2.00000 48 -8.5687 2.00000 49 -8.5239 2.00000 50 -8.4557 2.00000 51 -8.4186 2.00000 52 -8.3765 2.00000 53 -8.3472 2.00000 54 -8.3255 2.00000 55 -8.2906 2.00000 56 -8.2684 2.00000 57 -8.2066 2.00000 58 -8.1953 2.00000 59 -8.1778 2.00000 60 -8.1086 2.00000 61 -8.0953 2.00000 62 -8.0683 2.00000 63 -8.0287 2.00000 64 -7.9555 2.00000 65 -7.9414 2.00000 66 -7.8773 2.00000 67 -7.7980 2.00000 68 -7.7140 2.00000 69 -7.1186 2.00000 70 -7.0988 2.00000 71 -6.9751 2.00000 72 -6.9611 2.00000 73 -6.8791 2.00000 74 -6.8591 2.00000 75 -6.7813 2.00000 76 -6.7702 2.00000 77 -6.6221 2.00000 78 -6.5888 2.00000 79 -6.5027 2.00000 80 -6.4963 2.00000 81 -6.1475 2.00000 82 -6.1440 2.00000 83 -5.9858 2.00000 84 -5.9773 2.00000 85 -5.3957 2.00000 86 -5.3834 2.00000 87 -5.2385 2.00000 88 -5.1193 2.00000 89 -5.0501 2.00000 90 -5.0212 2.00000 91 -4.9631 2.00000 92 -4.9378 2.00000 93 -4.8861 2.00000 94 -4.8059 2.00000 95 -4.6952 2.00000 96 -4.6745 2.00000 97 -4.6617 2.00000 98 -4.6057 2.00000 99 -4.5945 2.00000 100 -4.5510 2.00000 101 -4.4941 2.00000 102 -4.4393 2.00000 103 -4.4173 2.00000 104 -4.3809 2.00000 105 -3.9978 2.00000 106 -3.9743 2.00000 107 -3.8781 2.00000 108 -3.8481 2.00000 109 -3.8240 2.00000 110 -3.7838 2.00000 111 -3.7364 2.00000 112 -3.7211 2.00000 113 -3.6626 2.00000 114 -3.5721 2.00000 115 -3.5605 2.00000 116 -3.5249 2.00000 117 -3.5007 2.00000 118 -3.4718 2.00000 119 -3.4400 2.00000 120 -3.4167 2.00000 121 -3.4087 2.00000 122 -3.3805 2.00000 123 -3.3463 2.00000 124 -3.3203 2.00000 125 -3.1307 2.00000 126 -3.1264 2.00000 127 -2.8785 2.00000 128 -2.8661 2.00000 129 -2.7262 2.00000 130 -2.7176 2.00000 131 -2.4847 2.00000 132 -2.4499 2.00000 133 -2.4392 2.00000 134 -2.3970 2.00000 135 -2.3485 2.00000 136 -2.3159 2.00000 137 -2.2953 2.00000 138 -2.2682 2.00000 139 -2.2467 2.00000 140 -2.1845 2.00000 141 -2.1331 2.00000 142 -2.1262 2.00000 143 -2.0478 2.00000 144 -2.0119 2.00000 145 -1.9282 2.00000 146 -1.8906 2.00000 147 -1.8386 2.00000 148 -1.8284 2.00000 149 -1.7823 2.00000 150 -1.7743 2.00000 151 -1.7581 2.00000 152 -1.7367 2.00000 153 -1.7251 2.00000 154 -1.7101 2.00000 155 -1.7014 2.00000 156 -1.6727 2.00000 157 -1.6288 2.00000 158 -1.6152 2.00000 159 -1.5743 2.00000 160 -1.4825 2.00000 161 4.7063 0.00000 162 4.9674 0.00000 163 5.1521 0.00000 164 5.7150 0.00000 165 6.1760 0.00000 166 6.3496 0.00000 167 6.5036 0.00000 168 6.5207 0.00000 169 6.8743 0.00000 170 6.8809 0.00000 171 6.9477 0.00000 172 7.0195 0.00000 173 7.1540 0.00000 174 7.2409 0.00000 175 7.3514 0.00000 176 7.3976 0.00000 177 7.4709 0.00000 178 7.5057 0.00000 179 7.5755 0.00000 180 7.6295 0.00000 181 7.6653 0.00000 182 7.6986 0.00000 183 7.8603 0.00000 184 7.9493 0.00000 185 7.9881 0.00000 186 8.0455 0.00000 187 8.0639 0.00000 188 8.1071 0.00000 189 8.2383 0.00000 190 8.3258 0.00000 191 8.3681 0.00000 192 8.4457 0.00000 193 8.5041 0.00000 194 8.6307 0.00000 195 8.7674 0.00000 196 8.8639 0.00000 197 8.9179 0.00000 198 8.9795 0.00000 199 9.0746 0.00000 200 9.1463 0.00000 201 9.3316 0.00000 202 9.3833 0.00000 203 9.4076 0.00000 204 9.4378 0.00000 205 9.5612 0.00000 206 9.6598 0.00000 207 9.7100 0.00000 208 9.7728 0.00000 209 9.8807 0.00000 210 9.9734 0.00000 211 10.0746 0.00000 212 10.1862 0.00000 213 10.2115 0.00000 214 10.3014 0.00000 215 10.3413 0.00000 216 10.3997 0.00000 217 10.4765 0.00000 218 10.5161 0.00000 219 10.6038 0.00000 220 10.6464 0.00000 221 10.6908 0.00000 222 10.7371 0.00000 223 10.7826 0.00000 224 10.8901 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1243 2.00000 2 -24.1235 2.00000 3 -24.1228 2.00000 4 -24.1220 2.00000 5 -20.5438 2.00000 6 -20.5406 2.00000 7 -20.4531 2.00000 8 -20.4491 2.00000 9 -20.3497 2.00000 10 -20.3352 2.00000 11 -20.2901 2.00000 12 -20.2712 2.00000 13 -20.1904 2.00000 14 -20.1831 2.00000 15 -20.1700 2.00000 16 -20.1208 2.00000 17 -20.0848 2.00000 18 -20.0672 2.00000 19 -20.0649 2.00000 20 -20.0636 2.00000 21 -20.0425 2.00000 22 -20.0246 2.00000 23 -19.9768 2.00000 24 -19.9735 2.00000 25 -19.9145 2.00000 26 -19.8848 2.00000 27 -19.8432 2.00000 28 -19.8299 2.00000 29 -19.7819 2.00000 30 -19.7561 2.00000 31 -19.7289 2.00000 32 -19.7165 2.00000 33 -19.7146 2.00000 34 -19.6942 2.00000 35 -19.6908 2.00000 36 -19.6881 2.00000 37 -19.5204 2.00000 38 -19.5193 2.00000 39 -19.5062 2.00000 40 -19.5057 2.00000 41 -10.2441 2.00000 42 -10.2394 2.00000 43 -10.1880 2.00000 44 -10.1824 2.00000 45 -8.7099 2.00000 46 -8.6579 2.00000 47 -8.6181 2.00000 48 -8.5116 2.00000 49 -8.5092 2.00000 50 -8.4678 2.00000 51 -8.4522 2.00000 52 -8.4012 2.00000 53 -8.3786 2.00000 54 -8.3593 2.00000 55 -8.2958 2.00000 56 -8.2486 2.00000 57 -8.2052 2.00000 58 -8.1837 2.00000 59 -8.1779 2.00000 60 -8.1504 2.00000 61 -8.0817 2.00000 62 -8.0653 2.00000 63 -8.0088 2.00000 64 -7.9626 2.00000 65 -7.7199 2.00000 66 -7.7198 2.00000 67 -7.6471 2.00000 68 -7.6455 2.00000 69 -7.1976 2.00000 70 -7.1844 2.00000 71 -7.0952 2.00000 72 -7.0653 2.00000 73 -6.7853 2.00000 74 -6.7712 2.00000 75 -6.7469 2.00000 76 -6.6897 2.00000 77 -6.6679 2.00000 78 -6.5680 2.00000 79 -6.4794 2.00000 80 -6.4450 2.00000 81 -6.1883 2.00000 82 -6.1873 2.00000 83 -6.0068 2.00000 84 -6.0030 2.00000 85 -5.3691 2.00000 86 -5.3642 2.00000 87 -5.2438 2.00000 88 -5.2288 2.00000 89 -5.0402 2.00000 90 -5.0206 2.00000 91 -5.0097 2.00000 92 -4.8986 2.00000 93 -4.8836 2.00000 94 -4.8681 2.00000 95 -4.7806 2.00000 96 -4.6917 2.00000 97 -4.6239 2.00000 98 -4.5828 2.00000 99 -4.5598 2.00000 100 -4.5147 2.00000 101 -4.4897 2.00000 102 -4.4880 2.00000 103 -4.3667 2.00000 104 -4.3597 2.00000 105 -4.0714 2.00000 106 -4.0144 2.00000 107 -3.9547 2.00000 108 -3.8479 2.00000 109 -3.8356 2.00000 110 -3.8138 2.00000 111 -3.7704 2.00000 112 -3.7442 2.00000 113 -3.7148 2.00000 114 -3.6162 2.00000 115 -3.5764 2.00000 116 -3.5188 2.00000 117 -3.4999 2.00000 118 -3.4505 2.00000 119 -3.4235 2.00000 120 -3.4088 2.00000 121 -3.4029 2.00000 122 -3.3680 2.00000 123 -3.3346 2.00000 124 -3.3201 2.00000 125 -3.0652 2.00000 126 -3.0524 2.00000 127 -2.9194 2.00000 128 -2.9032 2.00000 129 -2.6988 2.00000 130 -2.6976 2.00000 131 -2.4976 2.00000 132 -2.4750 2.00000 133 -2.4528 2.00000 134 -2.4326 2.00000 135 -2.3045 2.00000 136 -2.3004 2.00000 137 -2.2973 2.00000 138 -2.2705 2.00000 139 -2.1921 2.00000 140 -2.1826 2.00000 141 -2.1347 2.00000 142 -2.1307 2.00000 143 -2.0678 2.00000 144 -2.0284 2.00000 145 -1.9761 2.00000 146 -1.9547 2.00000 147 -1.8831 2.00000 148 -1.8169 2.00000 149 -1.8061 2.00000 150 -1.7756 2.00000 151 -1.7604 2.00000 152 -1.7399 2.00000 153 -1.7256 2.00000 154 -1.6959 2.00000 155 -1.6913 2.00000 156 -1.6624 2.00000 157 -1.6020 2.00000 158 -1.5803 2.00000 159 -1.5438 2.00000 160 -1.5350 2.00000 161 5.0401 0.00000 162 5.3601 0.00000 163 5.3880 0.00000 164 6.0422 0.00000 165 6.3301 0.00000 166 6.4572 0.00000 167 6.5922 0.00000 168 6.6088 0.00000 169 6.8359 0.00000 170 6.8974 0.00000 171 6.9266 0.00000 172 7.0100 0.00000 173 7.0204 0.00000 174 7.0300 0.00000 175 7.1803 0.00000 176 7.2469 0.00000 177 7.3584 0.00000 178 7.3658 0.00000 179 7.4573 0.00000 180 7.4993 0.00000 181 7.6388 0.00000 182 7.6472 0.00000 183 7.6815 0.00000 184 7.7860 0.00000 185 7.8322 0.00000 186 7.8726 0.00000 187 7.8806 0.00000 188 7.9645 0.00000 189 7.9961 0.00000 190 8.0975 0.00000 191 8.3507 0.00000 192 8.3998 0.00000 193 8.5463 0.00000 194 8.5531 0.00000 195 8.6893 0.00000 196 8.7413 0.00000 197 8.8209 0.00000 198 8.9852 0.00000 199 9.0467 0.00000 200 9.3340 0.00000 201 9.4812 0.00000 202 9.5038 0.00000 203 9.5755 0.00000 204 9.5925 0.00000 205 9.7008 0.00000 206 9.7531 0.00000 207 9.9249 0.00000 208 9.9421 0.00000 209 10.0046 0.00000 210 10.0958 0.00000 211 10.1033 0.00000 212 10.2384 0.00000 213 10.2947 0.00000 214 10.3003 0.00000 215 10.3671 0.00000 216 10.3749 0.00000 217 10.5557 0.00000 218 10.6070 0.00000 219 10.6427 0.00000 220 10.6674 0.00000 221 10.7138 0.00000 222 10.7662 0.00000 223 10.8130 0.00000 224 10.8679 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1282 2.00000 2 -24.1274 2.00000 3 -24.1262 2.00000 4 -24.1252 2.00000 5 -20.5703 2.00000 6 -20.5681 2.00000 7 -20.4169 2.00000 8 -20.3981 2.00000 9 -20.3334 2.00000 10 -20.2950 2.00000 11 -20.2300 2.00000 12 -20.2148 2.00000 13 -20.2065 2.00000 14 -20.1492 2.00000 15 -20.1344 2.00000 16 -20.1224 2.00000 17 -20.0889 2.00000 18 -20.0636 2.00000 19 -20.0611 2.00000 20 -20.0249 2.00000 21 -20.0200 2.00000 22 -19.9805 2.00000 23 -19.9757 2.00000 24 -19.9425 2.00000 25 -19.9151 2.00000 26 -19.9106 2.00000 27 -19.8700 2.00000 28 -19.8620 2.00000 29 -19.7920 2.00000 30 -19.7856 2.00000 31 -19.7621 2.00000 32 -19.7314 2.00000 33 -19.7294 2.00000 34 -19.7030 2.00000 35 -19.6933 2.00000 36 -19.6807 2.00000 37 -19.6040 2.00000 38 -19.5809 2.00000 39 -19.5632 2.00000 40 -19.5299 2.00000 41 -10.1440 2.00000 42 -10.0950 2.00000 43 -10.0731 2.00000 44 -10.0184 2.00000 45 -8.7304 2.00000 46 -8.7162 2.00000 47 -8.5974 2.00000 48 -8.5916 2.00000 49 -8.5425 2.00000 50 -8.5024 2.00000 51 -8.4475 2.00000 52 -8.4440 2.00000 53 -8.3671 2.00000 54 -8.3625 2.00000 55 -8.3319 2.00000 56 -8.2679 2.00000 57 -8.2270 2.00000 58 -8.2101 2.00000 59 -8.1947 2.00000 60 -8.1389 2.00000 61 -8.0798 2.00000 62 -8.0447 2.00000 63 -7.9727 2.00000 64 -7.9476 2.00000 65 -7.8931 2.00000 66 -7.8349 2.00000 67 -7.8275 2.00000 68 -7.8033 2.00000 69 -7.2261 2.00000 70 -7.1543 2.00000 71 -7.0375 2.00000 72 -6.9848 2.00000 73 -6.9660 2.00000 74 -6.9149 2.00000 75 -6.7851 2.00000 76 -6.7073 2.00000 77 -6.6505 2.00000 78 -6.6328 2.00000 79 -6.5561 2.00000 80 -6.5127 2.00000 81 -6.0556 2.00000 82 -6.0439 2.00000 83 -5.9575 2.00000 84 -5.9419 2.00000 85 -5.3916 2.00000 86 -5.3584 2.00000 87 -5.1838 2.00000 88 -5.1770 2.00000 89 -5.1246 2.00000 90 -5.0513 2.00000 91 -4.9315 2.00000 92 -4.9037 2.00000 93 -4.8368 2.00000 94 -4.8240 2.00000 95 -4.7485 2.00000 96 -4.7307 2.00000 97 -4.7088 2.00000 98 -4.6172 2.00000 99 -4.5709 2.00000 100 -4.5405 2.00000 101 -4.4850 2.00000 102 -4.4766 2.00000 103 -4.3489 2.00000 104 -4.3343 2.00000 105 -3.9161 2.00000 106 -3.8647 2.00000 107 -3.8332 2.00000 108 -3.7979 2.00000 109 -3.7864 2.00000 110 -3.7480 2.00000 111 -3.7174 2.00000 112 -3.7002 2.00000 113 -3.6371 2.00000 114 -3.6099 2.00000 115 -3.5458 2.00000 116 -3.4969 2.00000 117 -3.4768 2.00000 118 -3.4498 2.00000 119 -3.4352 2.00000 120 -3.4173 2.00000 121 -3.3977 2.00000 122 -3.3900 2.00000 123 -3.3502 2.00000 124 -3.3415 2.00000 125 -3.1286 2.00000 126 -3.1224 2.00000 127 -2.9343 2.00000 128 -2.9264 2.00000 129 -2.7598 2.00000 130 -2.7498 2.00000 131 -2.4540 2.00000 132 -2.4359 2.00000 133 -2.4015 2.00000 134 -2.3792 2.00000 135 -2.3734 2.00000 136 -2.3270 2.00000 137 -2.2938 2.00000 138 -2.2539 2.00000 139 -2.2299 2.00000 140 -2.1796 2.00000 141 -2.1229 2.00000 142 -2.1087 2.00000 143 -2.0367 2.00000 144 -2.0144 2.00000 145 -1.9026 2.00000 146 -1.8515 2.00000 147 -1.8299 2.00000 148 -1.8071 2.00000 149 -1.7722 2.00000 150 -1.7632 2.00000 151 -1.7478 2.00000 152 -1.7381 2.00000 153 -1.7252 2.00000 154 -1.7055 2.00000 155 -1.6907 2.00000 156 -1.6737 2.00000 157 -1.6704 2.00000 158 -1.6365 2.00000 159 -1.5699 2.00000 160 -1.5069 2.00000 161 4.3385 0.00000 162 4.6257 0.00000 163 4.8354 0.00000 164 5.4377 0.00000 165 5.9986 0.00000 166 6.4283 0.00000 167 6.7008 0.00000 168 6.7997 0.00000 169 6.9364 0.00000 170 6.9524 0.00000 171 7.0764 0.00000 172 7.1202 0.00000 173 7.1872 0.00000 174 7.2676 0.00000 175 7.3011 0.00000 176 7.3415 0.00000 177 7.3738 0.00000 178 7.4509 0.00000 179 7.6196 0.00000 180 7.6840 0.00000 181 7.8215 0.00000 182 7.8416 0.00000 183 7.9384 0.00000 184 7.9573 0.00000 185 8.0236 0.00000 186 8.0594 0.00000 187 8.1432 0.00000 188 8.2712 0.00000 189 8.3255 0.00000 190 8.4189 0.00000 191 8.4568 0.00000 192 8.5241 0.00000 193 8.6073 0.00000 194 8.7394 0.00000 195 8.7793 0.00000 196 8.8370 0.00000 197 8.8615 0.00000 198 8.9567 0.00000 199 9.0418 0.00000 200 9.1828 0.00000 201 9.2691 0.00000 202 9.3082 0.00000 203 9.3932 0.00000 204 9.4881 0.00000 205 9.4999 0.00000 206 9.6448 0.00000 207 9.6800 0.00000 208 9.7600 0.00000 209 9.8077 0.00000 210 9.9042 0.00000 211 10.0235 0.00000 212 10.0725 0.00000 213 10.2143 0.00000 214 10.2539 0.00000 215 10.3284 0.00000 216 10.3591 0.00000 217 10.4967 0.00000 218 10.5284 0.00000 219 10.5514 0.00000 220 10.6125 0.00000 221 10.6572 0.00000 222 10.6806 0.00000 223 10.7949 0.00000 224 10.8784 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1232 2.00000 2 -24.1228 2.00000 3 -24.1216 2.00000 4 -24.1209 2.00000 5 -20.5518 2.00000 6 -20.5517 2.00000 7 -20.4569 2.00000 8 -20.4539 2.00000 9 -20.3162 2.00000 10 -20.2946 2.00000 11 -20.2675 2.00000 12 -20.2397 2.00000 13 -20.2208 2.00000 14 -20.1853 2.00000 15 -20.1591 2.00000 16 -20.1402 2.00000 17 -20.1002 2.00000 18 -20.0797 2.00000 19 -20.0626 2.00000 20 -20.0390 2.00000 21 -20.0212 2.00000 22 -19.9953 2.00000 23 -19.9870 2.00000 24 -19.9699 2.00000 25 -19.9499 2.00000 26 -19.9252 2.00000 27 -19.8979 2.00000 28 -19.8691 2.00000 29 -19.7771 2.00000 30 -19.7706 2.00000 31 -19.7539 2.00000 32 -19.7253 2.00000 33 -19.7100 2.00000 34 -19.6878 2.00000 35 -19.6841 2.00000 36 -19.6612 2.00000 37 -19.5241 2.00000 38 -19.5097 2.00000 39 -19.5000 2.00000 40 -19.4724 2.00000 41 -10.2548 2.00000 42 -10.2028 2.00000 43 -10.1654 2.00000 44 -10.1085 2.00000 45 -8.6795 2.00000 46 -8.6503 2.00000 47 -8.5950 2.00000 48 -8.5260 2.00000 49 -8.5244 2.00000 50 -8.4902 2.00000 51 -8.4691 2.00000 52 -8.4012 2.00000 53 -8.3690 2.00000 54 -8.3252 2.00000 55 -8.3035 2.00000 56 -8.2390 2.00000 57 -8.2139 2.00000 58 -8.1434 2.00000 59 -8.1324 2.00000 60 -8.0917 2.00000 61 -8.0731 2.00000 62 -8.0255 2.00000 63 -7.9667 2.00000 64 -7.9204 2.00000 65 -7.7718 2.00000 66 -7.7268 2.00000 67 -7.6962 2.00000 68 -7.6766 2.00000 69 -7.1916 2.00000 70 -7.1005 2.00000 71 -7.0568 2.00000 72 -7.0333 2.00000 73 -6.9773 2.00000 74 -6.9546 2.00000 75 -6.8059 2.00000 76 -6.7935 2.00000 77 -6.6138 2.00000 78 -6.5880 2.00000 79 -6.5432 2.00000 80 -6.4865 2.00000 81 -6.1190 2.00000 82 -6.1120 2.00000 83 -5.9871 2.00000 84 -5.9678 2.00000 85 -5.3545 2.00000 86 -5.3390 2.00000 87 -5.2258 2.00000 88 -5.1468 2.00000 89 -5.1130 2.00000 90 -5.0627 2.00000 91 -4.9968 2.00000 92 -4.9802 2.00000 93 -4.9434 2.00000 94 -4.9090 2.00000 95 -4.8961 2.00000 96 -4.8049 2.00000 97 -4.7604 2.00000 98 -4.7245 2.00000 99 -4.6568 2.00000 100 -4.6188 2.00000 101 -4.4746 2.00000 102 -4.4253 2.00000 103 -4.3461 2.00000 104 -4.3327 2.00000 105 -3.9110 2.00000 106 -3.8988 2.00000 107 -3.8710 2.00000 108 -3.8427 2.00000 109 -3.8192 2.00000 110 -3.7455 2.00000 111 -3.7360 2.00000 112 -3.6879 2.00000 113 -3.6763 2.00000 114 -3.5525 2.00000 115 -3.5389 2.00000 116 -3.4914 2.00000 117 -3.4740 2.00000 118 -3.4691 2.00000 119 -3.4384 2.00000 120 -3.4286 2.00000 121 -3.3763 2.00000 122 -3.3712 2.00000 123 -3.3315 2.00000 124 -3.3242 2.00000 125 -3.0900 2.00000 126 -3.0868 2.00000 127 -2.8231 2.00000 128 -2.8152 2.00000 129 -2.6572 2.00000 130 -2.6227 2.00000 131 -2.5300 2.00000 132 -2.4934 2.00000 133 -2.4784 2.00000 134 -2.3993 2.00000 135 -2.3697 2.00000 136 -2.3384 2.00000 137 -2.3037 2.00000 138 -2.2911 2.00000 139 -2.2635 2.00000 140 -2.2435 2.00000 141 -2.1713 2.00000 142 -2.1273 2.00000 143 -2.0402 2.00000 144 -2.0116 2.00000 145 -1.9631 2.00000 146 -1.8946 2.00000 147 -1.8363 2.00000 148 -1.8161 2.00000 149 -1.7867 2.00000 150 -1.7806 2.00000 151 -1.7318 2.00000 152 -1.7191 2.00000 153 -1.7042 2.00000 154 -1.6916 2.00000 155 -1.6797 2.00000 156 -1.6672 2.00000 157 -1.6444 2.00000 158 -1.6312 2.00000 159 -1.6105 2.00000 160 -1.5305 2.00000 161 5.0912 0.00000 162 5.2268 0.00000 163 5.5298 0.00000 164 5.8374 0.00000 165 6.3496 0.00000 166 6.4274 0.00000 167 6.5197 0.00000 168 6.6652 0.00000 169 6.7896 0.00000 170 6.8078 0.00000 171 6.9622 0.00000 172 7.0338 0.00000 173 7.1214 0.00000 174 7.1955 0.00000 175 7.2384 0.00000 176 7.3146 0.00000 177 7.3981 0.00000 178 7.4256 0.00000 179 7.4628 0.00000 180 7.5713 0.00000 181 7.6029 0.00000 182 7.6203 0.00000 183 7.7197 0.00000 184 7.7722 0.00000 185 7.8389 0.00000 186 7.8660 0.00000 187 7.9225 0.00000 188 8.0237 0.00000 189 8.1154 0.00000 190 8.1938 0.00000 191 8.2401 0.00000 192 8.3076 0.00000 193 8.4233 0.00000 194 8.5478 0.00000 195 8.5909 0.00000 196 8.6824 0.00000 197 8.7714 0.00000 198 8.8776 0.00000 199 8.8949 0.00000 200 8.9328 0.00000 201 9.2042 0.00000 202 9.2891 0.00000 203 9.3175 0.00000 204 9.5422 0.00000 205 9.6653 0.00000 206 9.7008 0.00000 207 9.7931 0.00000 208 9.7961 0.00000 209 9.9535 0.00000 210 10.0169 0.00000 211 10.0870 0.00000 212 10.1418 0.00000 213 10.2318 0.00000 214 10.3357 0.00000 215 10.3834 0.00000 216 10.4301 0.00000 217 10.5223 0.00000 218 10.5521 0.00000 219 10.6188 0.00000 220 10.6314 0.00000 221 10.7429 0.00000 222 10.8452 0.00000 223 10.8821 0.00000 224 10.9258 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1204 2.00000 2 -24.1197 2.00000 3 -24.1192 2.00000 4 -24.1185 2.00000 5 -20.5318 2.00000 6 -20.5306 2.00000 7 -20.5064 2.00000 8 -20.5051 2.00000 9 -20.2824 2.00000 10 -20.2557 2.00000 11 -20.2424 2.00000 12 -20.2281 2.00000 13 -20.2143 2.00000 14 -20.1937 2.00000 15 -20.1877 2.00000 16 -20.1774 2.00000 17 -20.1320 2.00000 18 -20.1014 2.00000 19 -20.0550 2.00000 20 -20.0405 2.00000 21 -20.0320 2.00000 22 -20.0319 2.00000 23 -20.0132 2.00000 24 -20.0048 2.00000 25 -19.9690 2.00000 26 -19.9309 2.00000 27 -19.8713 2.00000 28 -19.8584 2.00000 29 -19.8023 2.00000 30 -19.7841 2.00000 31 -19.7376 2.00000 32 -19.7137 2.00000 33 -19.6948 2.00000 34 -19.6938 2.00000 35 -19.6631 2.00000 36 -19.6520 2.00000 37 -19.4856 2.00000 38 -19.4804 2.00000 39 -19.4593 2.00000 40 -19.4556 2.00000 41 -10.2887 2.00000 42 -10.2620 2.00000 43 -10.1786 2.00000 44 -10.1480 2.00000 45 -8.6166 2.00000 46 -8.6135 2.00000 47 -8.6119 2.00000 48 -8.6000 2.00000 49 -8.4606 2.00000 50 -8.4529 2.00000 51 -8.4142 2.00000 52 -8.3787 2.00000 53 -8.3457 2.00000 54 -8.3130 2.00000 55 -8.2546 2.00000 56 -8.2518 2.00000 57 -8.2065 2.00000 58 -8.1952 2.00000 59 -8.0949 2.00000 60 -8.0909 2.00000 61 -8.0725 2.00000 62 -7.9784 2.00000 63 -7.8778 2.00000 64 -7.8690 2.00000 65 -7.7473 2.00000 66 -7.6907 2.00000 67 -7.5799 2.00000 68 -7.5662 2.00000 69 -7.1948 2.00000 70 -7.1781 2.00000 71 -7.1754 2.00000 72 -7.1123 2.00000 73 -7.0928 2.00000 74 -7.0380 2.00000 75 -6.8581 2.00000 76 -6.8460 2.00000 77 -6.5337 2.00000 78 -6.5086 2.00000 79 -6.4294 2.00000 80 -6.4143 2.00000 81 -6.1116 2.00000 82 -6.0915 2.00000 83 -5.9780 2.00000 84 -5.9768 2.00000 85 -5.3427 2.00000 86 -5.3248 2.00000 87 -5.2344 2.00000 88 -5.2306 2.00000 89 -5.1269 2.00000 90 -5.1204 2.00000 91 -5.1000 2.00000 92 -5.0048 2.00000 93 -4.9899 2.00000 94 -4.9825 2.00000 95 -4.9269 2.00000 96 -4.8974 2.00000 97 -4.8901 2.00000 98 -4.7891 2.00000 99 -4.7090 2.00000 100 -4.6495 2.00000 101 -4.5296 2.00000 102 -4.3489 2.00000 103 -4.3436 2.00000 104 -4.2686 2.00000 105 -3.9768 2.00000 106 -3.9229 2.00000 107 -3.8993 2.00000 108 -3.8432 2.00000 109 -3.7653 2.00000 110 -3.7298 2.00000 111 -3.6839 2.00000 112 -3.6671 2.00000 113 -3.5544 2.00000 114 -3.5343 2.00000 115 -3.5053 2.00000 116 -3.4864 2.00000 117 -3.4796 2.00000 118 -3.4672 2.00000 119 -3.4587 2.00000 120 -3.4560 2.00000 121 -3.3700 2.00000 122 -3.3496 2.00000 123 -3.3283 2.00000 124 -3.3282 2.00000 125 -3.0642 2.00000 126 -3.0636 2.00000 127 -2.7657 2.00000 128 -2.7627 2.00000 129 -2.5897 2.00000 130 -2.5565 2.00000 131 -2.5523 2.00000 132 -2.5047 2.00000 133 -2.4888 2.00000 134 -2.4326 2.00000 135 -2.4049 2.00000 136 -2.3529 2.00000 137 -2.3187 2.00000 138 -2.3079 2.00000 139 -2.2799 2.00000 140 -2.2544 2.00000 141 -2.2207 2.00000 142 -2.2078 2.00000 143 -2.0356 2.00000 144 -1.9814 2.00000 145 -1.9701 2.00000 146 -1.9164 2.00000 147 -1.8389 2.00000 148 -1.8146 2.00000 149 -1.8071 2.00000 150 -1.7480 2.00000 151 -1.7476 2.00000 152 -1.7190 2.00000 153 -1.7140 2.00000 154 -1.6802 2.00000 155 -1.6769 2.00000 156 -1.6687 2.00000 157 -1.6398 2.00000 158 -1.6142 2.00000 159 -1.5962 2.00000 160 -1.5848 2.00000 161 5.8575 0.00000 162 5.8593 0.00000 163 6.0360 0.00000 164 6.0620 0.00000 165 6.2508 0.00000 166 6.2936 0.00000 167 6.3987 0.00000 168 6.6014 0.00000 169 6.6304 0.00000 170 6.8010 0.00000 171 6.8956 0.00000 172 6.9245 0.00000 173 7.0540 0.00000 174 7.1151 0.00000 175 7.2082 0.00000 176 7.2594 0.00000 177 7.3357 0.00000 178 7.4146 0.00000 179 7.4615 0.00000 180 7.4828 0.00000 181 7.5122 0.00000 182 7.5724 0.00000 183 7.5754 0.00000 184 7.6479 0.00000 185 7.7403 0.00000 186 7.7630 0.00000 187 7.8227 0.00000 188 7.8331 0.00000 189 7.8815 0.00000 190 8.0272 0.00000 191 8.0462 0.00000 192 8.1783 0.00000 193 8.2702 0.00000 194 8.4531 0.00000 195 8.4804 0.00000 196 8.5011 0.00000 197 8.6165 0.00000 198 8.7195 0.00000 199 8.7812 0.00000 200 8.8675 0.00000 201 8.9677 0.00000 202 9.2807 0.00000 203 9.2955 0.00000 204 9.6012 0.00000 205 9.6532 0.00000 206 9.6819 0.00000 207 9.9812 0.00000 208 9.9938 0.00000 209 10.0330 0.00000 210 10.0675 0.00000 211 10.1036 0.00000 212 10.1722 0.00000 213 10.3283 0.00000 214 10.3692 0.00000 215 10.4973 0.00000 216 10.5055 0.00000 217 10.6266 0.00000 218 10.7455 0.00000 219 10.7708 0.00000 220 10.8509 0.00000 221 10.8721 0.00000 222 10.9832 0.00000 223 11.0279 0.00000 224 11.1460 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1234 2.00000 2 -24.1228 2.00000 3 -24.1220 2.00000 4 -24.1208 2.00000 5 -20.5523 2.00000 6 -20.5501 2.00000 7 -20.4580 2.00000 8 -20.4489 2.00000 9 -20.3197 2.00000 10 -20.3068 2.00000 11 -20.2920 2.00000 12 -20.2672 2.00000 13 -20.2358 2.00000 14 -20.1907 2.00000 15 -20.1534 2.00000 16 -20.1273 2.00000 17 -20.0997 2.00000 18 -20.0915 2.00000 19 -20.0511 2.00000 20 -20.0363 2.00000 21 -20.0245 2.00000 22 -20.0156 2.00000 23 -19.9833 2.00000 24 -19.9591 2.00000 25 -19.9254 2.00000 26 -19.9145 2.00000 27 -19.8820 2.00000 28 -19.8578 2.00000 29 -19.7848 2.00000 30 -19.7531 2.00000 31 -19.7404 2.00000 32 -19.7326 2.00000 33 -19.7057 2.00000 34 -19.6901 2.00000 35 -19.6792 2.00000 36 -19.6616 2.00000 37 -19.5315 2.00000 38 -19.5198 2.00000 39 -19.4871 2.00000 40 -19.4686 2.00000 41 -10.2878 2.00000 42 -10.2221 2.00000 43 -10.2082 2.00000 44 -10.1361 2.00000 45 -8.7002 2.00000 46 -8.6563 2.00000 47 -8.6176 2.00000 48 -8.5324 2.00000 49 -8.4985 2.00000 50 -8.4686 2.00000 51 -8.4242 2.00000 52 -8.3941 2.00000 53 -8.3627 2.00000 54 -8.3355 2.00000 55 -8.3080 2.00000 56 -8.2255 2.00000 57 -8.2047 2.00000 58 -8.1842 2.00000 59 -8.1309 2.00000 60 -8.0946 2.00000 61 -8.0820 2.00000 62 -8.0509 2.00000 63 -8.0069 2.00000 64 -7.9791 2.00000 65 -7.8210 2.00000 66 -7.7960 2.00000 67 -7.6586 2.00000 68 -7.5924 2.00000 69 -7.1431 2.00000 70 -7.0676 2.00000 71 -7.0040 2.00000 72 -6.9223 2.00000 73 -6.9076 2.00000 74 -6.8726 2.00000 75 -6.8419 2.00000 76 -6.7471 2.00000 77 -6.6584 2.00000 78 -6.5666 2.00000 79 -6.5247 2.00000 80 -6.4500 2.00000 81 -6.1761 2.00000 82 -6.1715 2.00000 83 -6.0092 2.00000 84 -5.9980 2.00000 85 -5.3909 2.00000 86 -5.3640 2.00000 87 -5.2693 2.00000 88 -5.1447 2.00000 89 -5.0888 2.00000 90 -5.0450 2.00000 91 -4.9851 2.00000 92 -4.9718 2.00000 93 -4.8940 2.00000 94 -4.8347 2.00000 95 -4.7934 2.00000 96 -4.7704 2.00000 97 -4.7189 2.00000 98 -4.6583 2.00000 99 -4.6103 2.00000 100 -4.5819 2.00000 101 -4.4502 2.00000 102 -4.4368 2.00000 103 -4.4039 2.00000 104 -4.3551 2.00000 105 -3.9761 2.00000 106 -3.9710 2.00000 107 -3.9051 2.00000 108 -3.8828 2.00000 109 -3.8210 2.00000 110 -3.8005 2.00000 111 -3.7706 2.00000 112 -3.7569 2.00000 113 -3.6985 2.00000 114 -3.5737 2.00000 115 -3.5562 2.00000 116 -3.4973 2.00000 117 -3.4905 2.00000 118 -3.4735 2.00000 119 -3.4306 2.00000 120 -3.4108 2.00000 121 -3.3850 2.00000 122 -3.3608 2.00000 123 -3.3346 2.00000 124 -3.3277 2.00000 125 -3.1063 2.00000 126 -3.0950 2.00000 127 -2.8043 2.00000 128 -2.7968 2.00000 129 -2.6954 2.00000 130 -2.6083 2.00000 131 -2.5675 2.00000 132 -2.5069 2.00000 133 -2.4831 2.00000 134 -2.3562 2.00000 135 -2.3440 2.00000 136 -2.3282 2.00000 137 -2.3017 2.00000 138 -2.2877 2.00000 139 -2.2626 2.00000 140 -2.2214 2.00000 141 -2.1969 2.00000 142 -2.1383 2.00000 143 -2.0314 2.00000 144 -2.0191 2.00000 145 -1.9692 2.00000 146 -1.9053 2.00000 147 -1.8484 2.00000 148 -1.8371 2.00000 149 -1.7914 2.00000 150 -1.7851 2.00000 151 -1.7425 2.00000 152 -1.7208 2.00000 153 -1.7191 2.00000 154 -1.6967 2.00000 155 -1.6845 2.00000 156 -1.6615 2.00000 157 -1.6257 2.00000 158 -1.6150 2.00000 159 -1.5979 2.00000 160 -1.4957 2.00000 161 5.3400 0.00000 162 5.4650 0.00000 163 5.7012 0.00000 164 5.9831 0.00000 165 6.0623 0.00000 166 6.1942 0.00000 167 6.3241 0.00000 168 6.5568 0.00000 169 6.6964 0.00000 170 6.7609 0.00000 171 6.7950 0.00000 172 7.0829 0.00000 173 7.1269 0.00000 174 7.2144 0.00000 175 7.3013 0.00000 176 7.3225 0.00000 177 7.3833 0.00000 178 7.4260 0.00000 179 7.4809 0.00000 180 7.5494 0.00000 181 7.5815 0.00000 182 7.6353 0.00000 183 7.7035 0.00000 184 7.7669 0.00000 185 7.8533 0.00000 186 7.8988 0.00000 187 7.9891 0.00000 188 8.0226 0.00000 189 8.0985 0.00000 190 8.1814 0.00000 191 8.2319 0.00000 192 8.3767 0.00000 193 8.4932 0.00000 194 8.5900 0.00000 195 8.7068 0.00000 196 8.7901 0.00000 197 8.8448 0.00000 198 8.9763 0.00000 199 9.0336 0.00000 200 9.1284 0.00000 201 9.2898 0.00000 202 9.3948 0.00000 203 9.4490 0.00000 204 9.5029 0.00000 205 9.5424 0.00000 206 9.6598 0.00000 207 9.7524 0.00000 208 9.8444 0.00000 209 9.9009 0.00000 210 10.0199 0.00000 211 10.0332 0.00000 212 10.0558 0.00000 213 10.1427 0.00000 214 10.2760 0.00000 215 10.4363 0.00000 216 10.4515 0.00000 217 10.5185 0.00000 218 10.5732 0.00000 219 10.5902 0.00000 220 10.6227 0.00000 221 10.7071 0.00000 222 10.8000 0.00000 223 10.8565 0.00000 224 10.9125 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.582 -0.000 -0.000 0.000 -0.000 -0.000 0.000 9.582 30.493 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 7.074 0.001 -0.000 10.441 0.001 -0.001 -0.000 -0.000 0.001 7.074 0.001 0.001 10.441 0.001 0.000 0.000 -0.000 0.001 7.075 -0.001 0.001 10.442 -0.000 -0.000 10.441 0.001 -0.001 14.552 0.002 -0.001 -0.000 -0.000 0.001 10.441 0.001 0.002 14.552 0.002 0.000 0.000 -0.001 0.001 10.442 -0.001 0.002 14.554 -0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.921 -0.047 0.000 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.002 0.007 -0.005 -0.047 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.113 -0.001 0.003 -0.013 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.113 0.002 0.000 -0.013 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.107 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.012 0.003 0.007 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.013 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.016 -0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2853990 Edisp (eV): -5.83055 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.33325 462.33325 462.33325 Ewald -3688.57338 -3115.71821 -3785.09205 0.00000 0.00000 1022.67557 Hartree 2565.04166 2816.65046 2568.42007 -0.00002 0.00000 425.22504 E(xc) -1474.64983 -1472.09808 -1475.19811 0.00024 0.00004 3.52692 Local -3378.04731 -4125.73729 -3316.50296 0.00307 -0.00005 -1292.72042 n-local -850.83128 -852.76728 -853.66228 -0.00073 0.00006 3.76191 augment 214.72859 210.04538 216.81216 -0.00160 -0.00027 -9.97816 Kinetic 6158.21763 6086.51716 6192.54341 -0.00012 0.00016 -152.56169 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.01938 -7.82723 -8.19300 0.00000 0.00000 0.26011 ------------------------------------------------------------------------------------- Total 0.19996 1.39816 1.46050 0.00000 0.00000 0.18929 in kB 0.37512 2.62288 2.73982 0.00000 0.00000 0.35509 external pressure = 1.91 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.06 direct lattice vectors reciprocal lattice vectors 9.989932036 0.000000000 -0.048038971 0.100177796 -0.139792248 0.016015629 4.994966018 3.576736250 -0.024019485 0.000000000 0.279584495 0.000000000 -3.824250524 0.000000000 23.920696397 0.000201183 0.000000000 0.041836967 length of vectors 9.990047538 6.143557980 24.224463012 0.172725110 0.279584495 0.041837450 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.469E-13 0.470E-13 -.242E-13 0.115E-11 -.233E-11 -.158E-11 0.129E-24 0.000E+00 0.000E+00 0.175E-12 -.241E-12 -.227E-12 -.280E-13 -.572E-13 0.455E-13 -.794E-14 -.159E-13 0.693E-13 -.194E-24 0.000E+00 0.000E+00 0.349E-12 0.539E-12 0.201E-11 0.101E-05 -.291E+01 0.547E-05 -.751E-12 0.241E+01 0.154E-11 -.315E-16 0.486E+00 0.194E-18 0.150E-06 -.422E-02 -.278E-06 -.101E-05 0.291E+01 -.547E-05 0.741E-12 -.241E+01 -.151E-11 0.200E-16 -.486E+00 -.176E-18 -.150E-06 0.422E-02 0.278E-06 -.701E+01 -.147E+01 -.269E+02 0.795E+01 0.128E+01 0.268E+02 -.833E+00 0.242E+00 -.104E+00 -.711E-02 -.325E-02 0.639E-01 0.701E+01 -.147E+01 0.269E+02 -.795E+01 0.128E+01 -.268E+02 0.833E+00 0.242E+00 0.104E+00 0.711E-02 -.325E-02 -.639E-01 0.701E+01 0.147E+01 0.269E+02 -.795E+01 -.128E+01 -.268E+02 0.833E+00 -.242E+00 0.104E+00 0.711E-02 0.325E-02 -.639E-01 -.701E+01 0.147E+01 -.269E+02 0.795E+01 -.128E+01 0.268E+02 -.833E+00 -.242E+00 -.104E+00 -.711E-02 0.325E-02 0.639E-01 0.139E+03 -.154E+03 -.597E+02 -.167E+03 0.183E+03 0.688E+02 0.279E+02 -.293E+02 -.915E+01 0.351E-01 -.139E-01 0.935E-01 -.139E+03 -.154E+03 0.597E+02 0.167E+03 0.183E+03 -.688E+02 -.279E+02 -.293E+02 0.915E+01 -.351E-01 -.139E-01 -.935E-01 -.139E+03 0.154E+03 0.597E+02 0.167E+03 -.183E+03 -.688E+02 -.279E+02 0.293E+02 0.915E+01 -.351E-01 0.139E-01 -.935E-01 0.139E+03 0.154E+03 -.597E+02 -.167E+03 -.183E+03 0.688E+02 0.279E+02 0.293E+02 -.915E+01 0.351E-01 0.139E-01 0.935E-01 -.158E+03 0.557E+01 -.169E+03 0.188E+03 -.642E+01 0.200E+03 -.302E+02 0.854E+00 -.307E+02 -.103E-01 -.516E-04 0.620E-01 0.158E+03 0.557E+01 0.169E+03 -.188E+03 -.642E+01 -.200E+03 0.302E+02 0.854E+00 0.307E+02 0.103E-01 -.503E-04 -.620E-01 0.158E+03 -.557E+01 0.169E+03 -.188E+03 0.642E+01 -.200E+03 0.302E+02 -.854E+00 0.307E+02 0.103E-01 0.516E-04 -.620E-01 -.158E+03 -.557E+01 -.169E+03 0.188E+03 0.642E+01 0.200E+03 -.302E+02 -.854E+00 -.307E+02 -.103E-01 0.503E-04 0.620E-01 -.111E+03 -.609E+02 0.201E+03 0.128E+03 0.701E+02 -.239E+03 -.170E+02 -.912E+01 0.379E+02 -.397E-01 -.140E-01 0.858E-01 0.111E+03 -.609E+02 -.201E+03 -.128E+03 0.701E+02 0.239E+03 0.170E+02 -.912E+01 -.379E+02 0.397E-01 -.140E-01 -.858E-01 0.111E+03 0.609E+02 -.201E+03 -.128E+03 -.701E+02 0.239E+03 0.170E+02 0.912E+01 -.379E+02 0.397E-01 0.140E-01 -.858E-01 -.111E+03 0.609E+02 0.201E+03 0.128E+03 -.701E+02 -.239E+03 -.170E+02 0.912E+01 0.379E+02 -.397E-01 0.140E-01 0.858E-01 0.990E+02 0.209E+03 -.153E+02 -.119E+03 -.247E+03 0.135E+02 0.197E+02 0.375E+02 0.184E+01 -.166E-02 -.161E-01 0.615E-01 -.990E+02 0.209E+03 0.153E+02 0.119E+03 -.247E+03 -.135E+02 -.197E+02 0.375E+02 -.184E+01 0.166E-02 -.161E-01 -.615E-01 -.990E+02 -.209E+03 0.153E+02 0.119E+03 0.247E+03 -.135E+02 -.197E+02 -.375E+02 -.184E+01 0.166E-02 0.161E-01 -.615E-01 0.990E+02 -.209E+03 -.153E+02 -.119E+03 0.247E+03 0.135E+02 0.197E+02 -.375E+02 0.184E+01 -.166E-02 0.161E-01 0.615E-01 -.327E+02 -.279E+02 0.428E+02 0.395E+02 0.169E+02 -.760E+02 -.683E+01 0.111E+02 0.332E+02 0.685E-01 -.121E+00 0.451E-01 0.327E+02 -.279E+02 -.428E+02 -.395E+02 0.169E+02 0.760E+02 0.683E+01 0.111E+02 -.332E+02 -.685E-01 -.121E+00 -.451E-01 0.327E+02 0.279E+02 -.428E+02 -.395E+02 -.169E+02 0.760E+02 0.683E+01 -.111E+02 -.332E+02 -.685E-01 0.121E+00 -.451E-01 -.327E+02 0.279E+02 0.428E+02 0.395E+02 -.169E+02 -.760E+02 -.683E+01 -.111E+02 0.332E+02 0.685E-01 0.121E+00 0.451E-01 0.422E+02 -.298E+02 -.539E+01 -.551E+02 0.610E+02 -.448E+01 0.129E+02 -.313E+02 0.995E+01 -.210E-01 0.433E-01 -.360E-01 -.422E+02 -.298E+02 0.539E+01 0.551E+02 0.610E+02 0.448E+01 -.129E+02 -.313E+02 -.995E+01 0.210E-01 0.433E-01 0.360E-01 -.422E+02 0.298E+02 0.539E+01 0.551E+02 -.610E+02 0.448E+01 -.129E+02 0.313E+02 -.995E+01 0.210E-01 -.433E-01 0.360E-01 0.422E+02 0.298E+02 -.539E+01 -.551E+02 -.610E+02 -.448E+01 0.129E+02 0.313E+02 0.995E+01 -.210E-01 -.433E-01 -.360E-01 -.484E+01 0.494E+02 -.269E+02 0.351E+02 -.659E+02 0.253E+02 -.303E+02 0.165E+02 0.162E+01 0.253E-01 -.701E-01 0.100E-01 0.484E+01 0.494E+02 0.269E+02 -.351E+02 -.659E+02 -.253E+02 0.303E+02 0.165E+02 -.162E+01 -.253E-01 -.701E-01 -.100E-01 0.484E+01 -.494E+02 0.269E+02 -.351E+02 0.659E+02 -.253E+02 0.303E+02 -.165E+02 -.162E+01 -.253E-01 0.701E-01 -.100E-01 -.484E+01 -.494E+02 -.269E+02 0.351E+02 0.659E+02 0.253E+02 -.303E+02 -.165E+02 0.162E+01 0.253E-01 0.701E-01 0.100E-01 0.874E+00 0.322E+01 0.534E+02 0.231E+01 -.118E+02 -.884E+02 -.310E+01 0.843E+01 0.350E+02 -.669E-01 0.714E-01 -.196E-01 -.874E+00 0.322E+01 -.534E+02 -.231E+01 -.118E+02 0.884E+02 0.310E+01 0.843E+01 -.350E+02 0.669E-01 0.714E-01 0.196E-01 -.874E+00 -.322E+01 -.534E+02 -.231E+01 0.118E+02 0.884E+02 0.310E+01 -.843E+01 -.350E+02 0.669E-01 -.714E-01 0.196E-01 0.874E+00 -.322E+01 0.534E+02 0.231E+01 0.118E+02 -.884E+02 -.310E+01 -.843E+01 0.350E+02 -.669E-01 -.714E-01 -.196E-01 0.304E+01 -.257E+02 -.406E+01 0.118E+02 0.557E+02 0.528E+01 -.150E+02 -.300E+02 -.115E+01 0.113E+00 0.903E-03 -.464E-01 -.304E+01 -.257E+02 0.406E+01 -.118E+02 0.557E+02 -.528E+01 0.150E+02 -.300E+02 0.115E+01 -.113E+00 0.903E-03 0.464E-01 -.304E+01 0.257E+02 0.406E+01 -.118E+02 -.557E+02 -.528E+01 0.150E+02 0.300E+02 0.115E+01 -.113E+00 -.903E-03 0.464E-01 0.304E+01 0.257E+02 -.406E+01 0.118E+02 -.557E+02 0.528E+01 -.150E+02 0.300E+02 -.115E+01 0.113E+00 -.903E-03 -.464E-01 0.110E+02 -.974E+01 -.176E+02 -.971E+01 0.113E+02 0.510E+02 -.133E+01 -.153E+01 -.335E+02 0.273E-01 0.514E-01 0.924E-01 -.110E+02 -.974E+01 0.176E+02 0.971E+01 0.113E+02 -.510E+02 0.133E+01 -.153E+01 0.335E+02 -.273E-01 0.514E-01 -.924E-01 -.110E+02 0.974E+01 0.176E+02 0.971E+01 -.113E+02 -.510E+02 0.133E+01 0.153E+01 0.335E+02 -.273E-01 -.514E-01 -.924E-01 0.110E+02 0.974E+01 -.176E+02 -.971E+01 -.113E+02 0.510E+02 -.133E+01 0.153E+01 -.335E+02 0.273E-01 -.514E-01 0.924E-01 -.292E+02 0.212E+01 -.464E+02 0.335E+02 -.405E+01 0.526E+02 -.425E+01 0.200E+01 -.625E+01 -.107E-02 -.288E-02 0.452E-02 0.292E+02 0.212E+01 0.464E+02 -.335E+02 -.405E+01 -.526E+02 0.425E+01 0.200E+01 0.625E+01 0.107E-02 -.288E-02 -.452E-02 0.292E+02 -.212E+01 0.464E+02 -.335E+02 0.405E+01 -.526E+02 0.425E+01 -.200E+01 0.625E+01 0.107E-02 0.288E-02 -.452E-02 -.292E+02 -.212E+01 -.464E+02 0.335E+02 0.405E+01 0.526E+02 -.425E+01 -.200E+01 -.625E+01 -.107E-02 0.288E-02 0.452E-02 0.238E+02 -.476E+02 -.881E+01 -.287E+02 0.536E+02 0.105E+02 0.489E+01 -.593E+01 -.169E+01 -.871E-03 -.973E-04 0.887E-02 -.238E+02 -.476E+02 0.881E+01 0.287E+02 0.536E+02 -.105E+02 -.489E+01 -.593E+01 0.169E+01 0.871E-03 -.970E-04 -.887E-02 -.238E+02 0.476E+02 0.881E+01 0.287E+02 -.536E+02 -.105E+02 -.489E+01 0.593E+01 0.169E+01 0.871E-03 0.973E-04 -.887E-02 0.238E+02 0.476E+02 -.881E+01 -.287E+02 -.536E+02 0.105E+02 0.489E+01 0.593E+01 -.169E+01 -.871E-03 0.970E-04 0.887E-02 0.269E+02 0.449E+02 0.701E+01 -.309E+02 -.516E+02 -.744E+01 0.395E+01 0.666E+01 0.436E+00 0.433E-04 0.270E-02 0.362E-02 -.269E+02 0.449E+02 -.701E+01 0.309E+02 -.516E+02 0.744E+01 -.395E+01 0.666E+01 -.436E+00 -.432E-04 0.270E-02 -.362E-02 -.269E+02 -.449E+02 -.701E+01 0.309E+02 0.516E+02 0.744E+01 -.395E+01 -.666E+01 -.436E+00 -.433E-04 -.270E-02 -.362E-02 0.269E+02 -.449E+02 0.701E+01 -.309E+02 0.516E+02 -.744E+01 0.395E+01 -.666E+01 0.436E+00 0.432E-04 -.270E-02 0.362E-02 -.375E+02 0.160E+02 -.345E+02 0.441E+02 -.172E+02 0.388E+02 -.659E+01 0.122E+01 -.423E+01 0.434E-02 0.944E-03 0.671E-02 0.375E+02 0.160E+02 0.345E+02 -.441E+02 -.172E+02 -.388E+02 0.659E+01 0.122E+01 0.423E+01 -.434E-02 0.944E-03 -.672E-02 0.375E+02 -.160E+02 0.345E+02 -.441E+02 0.172E+02 -.388E+02 0.659E+01 -.122E+01 0.423E+01 -.434E-02 -.944E-03 -.671E-02 -.375E+02 -.160E+02 -.345E+02 0.441E+02 0.172E+02 0.388E+02 -.659E+01 -.122E+01 -.423E+01 0.434E-02 -.944E-03 0.672E-02 0.213E+02 -.265E+02 -.433E+02 -.234E+02 0.314E+02 0.493E+02 0.200E+01 -.493E+01 -.602E+01 0.114E-02 -.142E-02 0.111E-01 -.213E+02 -.265E+02 0.433E+02 0.234E+02 0.314E+02 -.493E+02 -.200E+01 -.493E+01 0.602E+01 -.114E-02 -.142E-02 -.111E-01 -.213E+02 0.265E+02 0.433E+02 0.234E+02 -.314E+02 -.493E+02 -.200E+01 0.493E+01 0.602E+01 -.114E-02 0.142E-02 -.111E-01 0.213E+02 0.265E+02 -.433E+02 -.234E+02 -.314E+02 0.493E+02 0.200E+01 0.493E+01 -.602E+01 0.114E-02 0.142E-02 0.111E-01 0.543E+02 0.168E+02 0.268E+02 -.605E+02 -.182E+02 -.318E+02 0.619E+01 0.143E+01 0.506E+01 0.522E-02 -.387E-02 0.146E-02 -.543E+02 0.168E+02 -.268E+02 0.605E+02 -.182E+02 0.318E+02 -.619E+01 0.143E+01 -.506E+01 -.522E-02 -.387E-02 -.146E-02 -.543E+02 -.168E+02 -.268E+02 0.605E+02 0.182E+02 0.318E+02 -.619E+01 -.143E+01 -.506E+01 -.522E-02 0.387E-02 -.146E-02 0.543E+02 -.168E+02 0.268E+02 -.605E+02 0.182E+02 -.318E+02 0.619E+01 -.143E+01 0.506E+01 0.522E-02 0.387E-02 0.146E-02 0.339E+02 0.267E+02 -.378E+02 -.388E+02 -.296E+02 0.432E+02 0.491E+01 0.291E+01 -.537E+01 -.403E-02 0.393E-02 -.581E-02 -.339E+02 0.267E+02 0.378E+02 0.388E+02 -.296E+02 -.432E+02 -.491E+01 0.291E+01 0.537E+01 0.403E-02 0.393E-02 0.581E-02 -.339E+02 -.267E+02 0.378E+02 0.388E+02 0.296E+02 -.432E+02 -.491E+01 -.291E+01 0.537E+01 0.403E-02 -.393E-02 0.581E-02 0.339E+02 -.267E+02 -.378E+02 -.388E+02 0.296E+02 0.432E+02 0.491E+01 -.291E+01 -.537E+01 -.403E-02 -.393E-02 -.581E-02 -.214E+02 -.420E+02 -.167E+02 0.247E+02 0.478E+02 0.199E+02 -.337E+01 -.577E+01 -.324E+01 -.281E-02 0.485E-02 -.451E-02 0.214E+02 -.420E+02 0.167E+02 -.247E+02 0.478E+02 -.199E+02 0.337E+01 -.577E+01 0.324E+01 0.281E-02 0.485E-02 0.451E-02 0.214E+02 0.420E+02 0.167E+02 -.247E+02 -.478E+02 -.199E+02 0.337E+01 0.577E+01 0.324E+01 0.281E-02 -.485E-02 0.451E-02 -.214E+02 0.420E+02 -.167E+02 0.247E+02 -.478E+02 0.199E+02 -.337E+01 0.577E+01 -.324E+01 -.281E-02 -.485E-02 -.451E-02 -.134E+02 0.461E+02 -.225E+02 0.162E+02 -.523E+02 0.261E+02 -.282E+01 0.625E+01 -.361E+01 0.514E-02 -.127E-03 -.737E-02 0.134E+02 0.461E+02 0.225E+02 -.162E+02 -.523E+02 -.261E+02 0.282E+01 0.625E+01 0.361E+01 -.514E-02 -.127E-03 0.737E-02 0.134E+02 -.461E+02 0.225E+02 -.162E+02 0.523E+02 -.261E+02 0.282E+01 -.625E+01 0.361E+01 -.514E-02 0.127E-03 0.737E-02 -.134E+02 -.461E+02 -.225E+02 0.162E+02 0.523E+02 0.261E+02 -.282E+01 -.625E+01 -.361E+01 0.514E-02 0.127E-03 -.737E-02 0.593E+02 0.122E+02 0.212E+02 -.666E+02 -.138E+02 -.243E+02 0.730E+01 0.153E+01 0.307E+01 -.585E-03 -.101E-03 -.551E-02 -.593E+02 0.122E+02 -.212E+02 0.666E+02 -.138E+02 0.243E+02 -.730E+01 0.153E+01 -.307E+01 0.584E-03 -.100E-03 0.551E-02 -.593E+02 -.122E+02 -.212E+02 0.666E+02 0.138E+02 0.243E+02 -.730E+01 -.153E+01 -.307E+01 0.585E-03 0.101E-03 0.551E-02 0.593E+02 -.122E+02 0.212E+02 -.666E+02 0.138E+02 -.243E+02 0.730E+01 -.153E+01 0.307E+01 -.584E-03 0.100E-03 -.551E-02 0.760E+01 0.404E+02 0.359E+02 -.864E+01 -.471E+02 -.400E+02 0.104E+01 0.676E+01 0.405E+01 0.193E-04 -.406E-02 0.893E-02 -.760E+01 0.404E+02 -.359E+02 0.864E+01 -.471E+02 0.400E+02 -.104E+01 0.676E+01 -.405E+01 -.189E-04 -.406E-02 -.893E-02 -.760E+01 -.404E+02 -.359E+02 0.864E+01 0.471E+02 0.400E+02 -.104E+01 -.676E+01 -.405E+01 -.193E-04 0.406E-02 -.893E-02 0.760E+01 -.404E+02 0.359E+02 -.864E+01 0.471E+02 -.400E+02 0.104E+01 -.676E+01 0.405E+01 0.189E-04 0.406E-02 0.893E-02 0.545E+01 -.398E+02 0.369E+02 -.601E+01 0.461E+02 -.415E+02 0.536E+00 -.640E+01 0.458E+01 0.986E-03 0.251E-02 0.915E-02 -.545E+01 -.398E+02 -.369E+02 0.601E+01 0.461E+02 0.415E+02 -.536E+00 -.640E+01 -.458E+01 -.985E-03 0.251E-02 -.915E-02 -.545E+01 0.398E+02 -.369E+02 0.601E+01 -.461E+02 0.415E+02 -.536E+00 0.640E+01 -.458E+01 -.986E-03 -.251E-02 -.915E-02 0.545E+01 0.398E+02 0.369E+02 -.601E+01 -.461E+02 -.415E+02 0.536E+00 0.640E+01 0.458E+01 0.985E-03 -.251E-02 0.915E-02 ----------------------------------------------------------------------------------------------- 0.595E-10 0.366E-10 0.595E-10 -.835E-13 -.284E-13 -.377E-12 -.180E-13 0.000E+00 -.115E-13 -.570E-11 -.965E-11 -.143E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 -1.91213 0.00000 11.96035 -0.000000 0.000000 -0.000000 4.03890 3.15580 5.95615 0.000000 -0.024181 -0.000000 7.12174 0.42093 17.89248 -0.000000 0.024181 -0.000000 8.21480 3.19670 2.90873 0.075718 0.048428 -0.132230 9.85294 3.19670 8.95554 -0.075718 0.048428 0.132230 2.94585 0.38003 20.93991 -0.075718 -0.048428 0.132230 1.30771 0.38003 14.89310 0.075718 -0.048428 -0.132230 2.22328 0.69301 3.24305 -0.049453 -0.103917 0.054596 5.85453 0.69301 8.66926 0.049453 -0.103917 -0.054596 8.93737 2.88372 20.60559 0.049453 0.103917 -0.054596 5.30612 2.88372 15.17938 -0.049453 0.103917 0.054596 9.24747 3.14342 3.96879 -0.031657 -0.001848 0.072561 8.82027 3.14342 7.89548 0.031657 -0.001848 -0.072561 1.91318 0.43331 19.87985 0.031657 0.001848 -0.072561 2.34037 0.43331 15.95316 -0.031657 0.001848 0.072561 8.85297 3.51467 1.59030 0.024391 -0.002093 -0.099391 9.21477 3.51467 10.27397 -0.024391 -0.002093 0.099391 2.30767 0.06206 22.25834 -0.024391 0.002093 0.099391 1.94588 0.06206 13.57467 0.024391 0.002093 -0.099391 7.52891 1.87567 2.78388 -0.043365 0.025878 0.078146 10.53883 1.87567 9.08039 0.043365 0.025878 -0.078146 3.63173 1.70107 21.06476 0.043365 -0.025878 -0.078146 0.62182 1.70107 14.76825 -0.043365 -0.025878 0.078146 10.72130 1.57289 1.05421 0.059814 -0.019958 0.058128 7.34644 1.57289 10.81006 -0.059814 -0.019958 -0.058128 0.43935 2.00384 22.79443 -0.059814 0.019958 -0.058128 3.81421 2.00384 13.03858 0.059814 0.019958 0.058128 5.09651 2.34791 1.62042 -0.006893 -0.002895 0.044840 2.98129 2.34791 10.29189 0.006893 -0.002895 -0.044840 6.06413 1.22882 22.22822 0.006893 0.002895 -0.044840 8.17936 1.22882 13.55674 -0.006893 0.002895 0.044840 8.02570 0.37641 0.47902 -0.041984 0.014999 -0.045049 0.05211 0.37641 11.43329 0.041984 0.014999 0.045049 -1.86002 -0.37641 23.39364 0.041984 -0.014999 0.045049 6.11357 -0.37641 12.43937 -0.041984 -0.014999 -0.045049 7.72351 1.07790 6.65298 0.029173 -0.052582 0.071558 10.34423 1.07790 5.21129 -0.029173 -0.052582 -0.071558 3.43714 2.49883 17.19566 -0.029173 0.052582 -0.071558 0.81641 2.49883 18.63735 0.029173 0.052582 0.071558 2.75397 1.75191 6.73485 -0.041491 0.020081 0.020027 5.32383 1.75191 5.17746 0.041491 0.020081 -0.020027 8.40667 1.82482 17.11379 0.041491 -0.020081 -0.020027 5.83681 1.82482 18.67117 -0.041491 -0.020081 0.020027 12.84545 3.15451 4.23747 0.005505 0.090158 -0.030892 5.22229 3.15451 7.62680 -0.005505 0.090158 0.030892 -1.68480 0.42223 19.61117 -0.005505 -0.090158 0.030892 5.93836 0.42223 16.22184 0.005505 -0.090158 -0.030892 1.25450 1.33222 1.90543 -0.014426 0.035877 -0.050392 6.82330 1.33222 10.00688 0.014426 0.035877 0.050392 -0.08379 2.24452 21.99125 0.014426 -0.035877 0.050392 4.33734 2.24452 13.84176 -0.014426 -0.035877 -0.050392 10.11133 2.31023 1.29112 -0.065754 0.077803 -0.003556 7.95641 2.31023 10.57315 0.065754 0.077803 0.003556 1.04932 1.26650 22.55752 0.065754 -0.077803 0.003556 3.20424 1.26650 13.27549 -0.065754 -0.077803 -0.003556 4.61057 1.48762 1.57587 -0.049244 -0.008555 -0.016740 3.46724 1.48762 10.33644 0.049244 -0.008555 0.016740 6.55008 2.08911 22.27277 0.049244 0.008555 0.016740 7.69341 2.08911 13.51220 -0.049244 0.008555 -0.016740 5.91553 2.17905 2.13964 0.007520 -0.036197 0.010943 2.16227 2.17905 9.77267 -0.007520 -0.036197 -0.010943 5.24511 1.39768 21.70900 -0.007520 0.036197 -0.010943 8.99837 1.39768 14.07597 0.007520 0.036197 0.010943 7.76013 0.98410 1.20372 -0.023435 -0.022814 -0.000983 0.31768 0.98410 10.70859 0.023435 -0.022814 0.000983 3.40052 2.59264 22.64492 0.023435 0.022814 0.000983 10.84297 2.59264 13.14005 -0.023435 0.022814 -0.000983 7.26639 0.22315 -0.12377 -0.024988 0.026833 0.014424 0.81142 0.22315 12.03608 0.024988 0.026833 -0.014424 7.71851 3.35359 0.05172 0.024988 -0.026833 -0.014424 10.34923 3.35359 11.81256 -0.024988 -0.026833 0.014424 7.10981 0.72040 7.34366 -0.012863 -0.001332 -0.013152 0.96800 0.72040 4.56865 0.012863 -0.001332 0.013152 4.05084 2.85633 16.50498 0.012863 0.001332 0.013152 10.19265 2.85633 19.27999 -0.012863 0.001332 -0.013152 8.17054 1.84804 7.10683 -0.045082 0.035539 -0.053528 9.89720 1.84804 4.75744 0.045082 0.035539 0.053528 2.99010 1.72870 16.74181 0.045082 -0.035539 0.053528 1.26345 1.72870 19.09120 -0.045082 -0.035539 -0.053528 3.09877 0.94316 7.19047 -0.052692 0.015771 -0.008764 4.97903 0.94316 4.72184 0.052692 0.015771 0.008764 8.06187 2.63358 16.65817 0.052692 -0.015771 0.008764 6.18161 2.63358 19.12680 -0.052692 -0.015771 -0.008764 1.86774 1.54589 6.36293 -0.019017 -0.036137 -0.061360 6.21006 1.54589 5.54938 0.019017 -0.036137 0.061360 -0.69703 2.03084 17.53375 0.019017 0.036137 0.061360 4.95058 2.03084 18.29926 -0.019017 0.036137 -0.061360 2.72853 2.32856 3.76432 -0.000124 0.020524 -0.050776 5.34928 2.32856 8.14799 0.000124 0.020524 0.050776 -1.55781 1.24817 20.13236 0.000124 -0.020524 0.050776 5.81137 1.24817 15.70065 -0.000124 -0.020524 -0.050776 7.78501 0.36507 3.66966 -0.007569 -0.059578 -0.015710 0.29279 0.36507 8.24265 0.007569 -0.059578 0.015710 3.37563 3.21167 20.17898 0.007569 0.059578 0.015710 10.86785 3.21167 15.60599 -0.007569 0.059578 -0.015710 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5207778227 eV energy without entropy= -511.5207778227 energy(sigma->0) = -511.52077782 d Force = 0.1341190E-01[ 0.384E-02, 0.230E-01] d Energy = 0.1310408E-01 0.308E-03 d Force = 0.5199024E+01[ 0.516E+01, 0.524E+01] d Ewald = 0.6064777E+01-0.866E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013104 1 .order -0.013260 -0.022746 -0.003773 (g-gl).g = 0.608E-01 g.g = 0.597E-01 gl.gl = 0.725E-01 g(Force) = 0.545E-01 g(Stress)= 0.521E-02 ortho =-0.529E-03 gamma = 0.83802 trial = 0.38385 opt step = 0.46020 (harmonic = 0.46020) maximal distance =0.00581753 next E = -511.521309 (d E = -0.01363) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.6185844E-03 (-0.8358987E-02) number of electron 320.0000001 magnetization augmentation part 24.5211777 magnetization free energy = -0.505690265477E+03 energy without entropy= -0.505690265477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.7752991E-04 (-0.1359669E-03) number of electron 320.0000001 magnetization augmentation part 24.5211777 magnetization free energy = -0.505690343006E+03 energy without entropy= -0.505690343006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8943 2 -38.8943 3 -39.2099 4 -39.2099 5 -95.7302 6 -95.7302 7 -95.7302 8 -95.7302 9 -75.4204 10 -75.4204 11 -75.4204 12 -75.4204 13 -75.3551 14 -75.3551 15 -75.3551 16 -75.3551 17 -75.2820 18 -75.2820 19 -75.2820 20 -75.2820 21 -75.4019 22 -75.4019 23 -75.4019 24 -75.4019 25 -75.2678 26 -75.2678 27 -75.2678 28 -75.2678 29 -75.0939 30 -75.0939 31 -75.0939 32 -75.0939 33 -75.3264 34 -75.3264 35 -75.3264 36 -75.3264 37 -75.6769 38 -75.6768 39 -75.6769 40 -75.6768 41 -75.3393 42 -75.3393 43 -75.3393 44 -75.3393 45 -75.4142 46 -75.4142 47 -75.4142 48 -75.4142 49 -38.8232 50 -38.8232 51 -38.8232 52 -38.8232 53 -38.8455 54 -38.8455 55 -38.8455 56 -38.8455 57 -38.5810 58 -38.5810 59 -38.5810 60 -38.5810 61 -38.7556 62 -38.7556 63 -38.7556 64 -38.7556 65 -38.9732 66 -38.9732 67 -38.9732 68 -38.9732 69 -38.9422 70 -38.9422 71 -38.9422 72 -38.9422 73 -39.1241 74 -39.1242 75 -39.1241 76 -39.1242 77 -38.8643 78 -38.8644 79 -38.8643 80 -38.8644 81 -38.7370 82 -38.7369 83 -38.7370 84 -38.7369 85 -38.9612 86 -38.9611 87 -38.9612 88 -38.9611 89 -38.9826 90 -38.9827 91 -38.9826 92 -38.9827 93 -38.9057 94 -38.9057 95 -38.9057 96 -38.9057 E-fermi : -1.1738 XC(G=0): -8.3545 alpha+bet : -6.8188 Fermi energy: -1.1738065465 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1319 2.00000 2 -24.1307 2.00000 3 -24.1296 2.00000 4 -24.1284 2.00000 5 -20.5862 2.00000 6 -20.5764 2.00000 7 -20.4108 2.00000 8 -20.3640 2.00000 9 -20.3022 2.00000 10 -20.2627 2.00000 11 -20.1756 2.00000 12 -20.1755 2.00000 13 -20.1503 2.00000 14 -20.1349 2.00000 15 -20.1348 2.00000 16 -20.1202 2.00000 17 -20.0873 2.00000 18 -20.0808 2.00000 19 -20.0503 2.00000 20 -20.0064 2.00000 21 -20.0025 2.00000 22 -19.9777 2.00000 23 -19.9704 2.00000 24 -19.9329 2.00000 25 -19.9167 2.00000 26 -19.9068 2.00000 27 -19.8267 2.00000 28 -19.8132 2.00000 29 -19.7968 2.00000 30 -19.7888 2.00000 31 -19.7826 2.00000 32 -19.7643 2.00000 33 -19.7175 2.00000 34 -19.7151 2.00000 35 -19.7101 2.00000 36 -19.7094 2.00000 37 -19.6564 2.00000 38 -19.6329 2.00000 39 -19.6212 2.00000 40 -19.6001 2.00000 41 -10.0233 2.00000 42 -9.9854 2.00000 43 -9.9679 2.00000 44 -9.9279 2.00000 45 -8.7507 2.00000 46 -8.7374 2.00000 47 -8.6250 2.00000 48 -8.6019 2.00000 49 -8.5904 2.00000 50 -8.5785 2.00000 51 -8.5188 2.00000 52 -8.5165 2.00000 53 -8.3985 2.00000 54 -8.3840 2.00000 55 -8.3740 2.00000 56 -8.3254 2.00000 57 -8.2939 2.00000 58 -8.2835 2.00000 59 -8.2138 2.00000 60 -8.1534 2.00000 61 -8.0081 2.00000 62 -8.0055 2.00000 63 -8.0011 2.00000 64 -7.9475 2.00000 65 -7.8677 2.00000 66 -7.8544 2.00000 67 -7.8313 2.00000 68 -7.8152 2.00000 69 -7.2346 2.00000 70 -7.2219 2.00000 71 -7.1827 2.00000 72 -7.1826 2.00000 73 -7.0214 2.00000 74 -6.9485 2.00000 75 -6.8182 2.00000 76 -6.7136 2.00000 77 -6.5964 2.00000 78 -6.5636 2.00000 79 -6.4453 2.00000 80 -6.4405 2.00000 81 -5.9595 2.00000 82 -5.9433 2.00000 83 -5.9271 2.00000 84 -5.8904 2.00000 85 -5.4340 2.00000 86 -5.4143 2.00000 87 -5.2906 2.00000 88 -5.2663 2.00000 89 -5.0726 2.00000 90 -5.0658 2.00000 91 -4.9023 2.00000 92 -4.8318 2.00000 93 -4.7879 2.00000 94 -4.7740 2.00000 95 -4.7237 2.00000 96 -4.7201 2.00000 97 -4.6336 2.00000 98 -4.6317 2.00000 99 -4.5857 2.00000 100 -4.4619 2.00000 101 -4.4430 2.00000 102 -4.3921 2.00000 103 -4.3373 2.00000 104 -4.2932 2.00000 105 -3.8769 2.00000 106 -3.8185 2.00000 107 -3.7943 2.00000 108 -3.7808 2.00000 109 -3.7677 2.00000 110 -3.7241 2.00000 111 -3.7202 2.00000 112 -3.7153 2.00000 113 -3.6013 2.00000 114 -3.5846 2.00000 115 -3.5443 2.00000 116 -3.4927 2.00000 117 -3.4505 2.00000 118 -3.4387 2.00000 119 -3.4339 2.00000 120 -3.4222 2.00000 121 -3.3847 2.00000 122 -3.3781 2.00000 123 -3.3636 2.00000 124 -3.3575 2.00000 125 -3.1032 2.00000 126 -3.0939 2.00000 127 -3.0622 2.00000 128 -3.0610 2.00000 129 -2.8175 2.00000 130 -2.8150 2.00000 131 -2.4073 2.00000 132 -2.4035 2.00000 133 -2.3806 2.00000 134 -2.3771 2.00000 135 -2.3668 2.00000 136 -2.3601 2.00000 137 -2.2478 2.00000 138 -2.2045 2.00000 139 -2.1594 2.00000 140 -2.1549 2.00000 141 -2.1543 2.00000 142 -2.0667 2.00000 143 -2.0561 2.00000 144 -1.9981 2.00000 145 -1.8257 2.00000 146 -1.8242 2.00000 147 -1.8157 2.00000 148 -1.7920 2.00000 149 -1.7596 2.00000 150 -1.7572 2.00000 151 -1.7431 2.00000 152 -1.7375 2.00000 153 -1.7333 2.00000 154 -1.7112 2.00000 155 -1.7103 2.00000 156 -1.7079 2.00000 157 -1.6842 2.00000 158 -1.6215 2.00000 159 -1.5403 2.00000 160 -1.5197 2.00000 161 3.8953 0.00000 162 4.3271 0.00000 163 4.3751 0.00000 164 5.2017 0.00000 165 5.7677 0.00000 166 6.3994 0.00000 167 6.8231 0.00000 168 6.9182 0.00000 169 6.9271 0.00000 170 7.1132 0.00000 171 7.1448 0.00000 172 7.1714 0.00000 173 7.2004 0.00000 174 7.2617 0.00000 175 7.3120 0.00000 176 7.3148 0.00000 177 7.4038 0.00000 178 7.4576 0.00000 179 7.6115 0.00000 180 7.8151 0.00000 181 7.8582 0.00000 182 7.9222 0.00000 183 7.9772 0.00000 184 8.0059 0.00000 185 8.1633 0.00000 186 8.1860 0.00000 187 8.2802 0.00000 188 8.3712 0.00000 189 8.5519 0.00000 190 8.5623 0.00000 191 8.6155 0.00000 192 8.6914 0.00000 193 8.7287 0.00000 194 8.7405 0.00000 195 9.0118 0.00000 196 9.0207 0.00000 197 9.0393 0.00000 198 9.1927 0.00000 199 9.2052 0.00000 200 9.2300 0.00000 201 9.2650 0.00000 202 9.3816 0.00000 203 9.4177 0.00000 204 9.5539 0.00000 205 9.5888 0.00000 206 9.6175 0.00000 207 9.6579 0.00000 208 9.6679 0.00000 209 9.7991 0.00000 210 9.8225 0.00000 211 9.8262 0.00000 212 9.8351 0.00000 213 10.1777 0.00000 214 10.2393 0.00000 215 10.3407 0.00000 216 10.3505 0.00000 217 10.3524 0.00000 218 10.4461 0.00000 219 10.4626 0.00000 220 10.6099 0.00000 221 10.6749 0.00000 222 10.6750 0.00000 223 10.7269 0.00000 224 10.7999 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1263 2.00000 2 -24.1254 2.00000 3 -24.1246 2.00000 4 -24.1233 2.00000 5 -20.5620 2.00000 6 -20.5596 2.00000 7 -20.4345 2.00000 8 -20.4154 2.00000 9 -20.3305 2.00000 10 -20.3124 2.00000 11 -20.2717 2.00000 12 -20.2532 2.00000 13 -20.2087 2.00000 14 -20.1591 2.00000 15 -20.1461 2.00000 16 -20.1200 2.00000 17 -20.1022 2.00000 18 -20.0702 2.00000 19 -20.0569 2.00000 20 -20.0282 2.00000 21 -20.0191 2.00000 22 -20.0037 2.00000 23 -19.9886 2.00000 24 -19.9221 2.00000 25 -19.9141 2.00000 26 -19.8936 2.00000 27 -19.8655 2.00000 28 -19.8576 2.00000 29 -19.7784 2.00000 30 -19.7685 2.00000 31 -19.7464 2.00000 32 -19.7385 2.00000 33 -19.7194 2.00000 34 -19.6946 2.00000 35 -19.6809 2.00000 36 -19.6682 2.00000 37 -19.5867 2.00000 38 -19.5487 2.00000 39 -19.5211 2.00000 40 -19.4957 2.00000 41 -10.2308 2.00000 42 -10.1810 2.00000 43 -10.1493 2.00000 44 -10.0912 2.00000 45 -8.7279 2.00000 46 -8.7074 2.00000 47 -8.5958 2.00000 48 -8.5685 2.00000 49 -8.5215 2.00000 50 -8.4529 2.00000 51 -8.4174 2.00000 52 -8.3716 2.00000 53 -8.3429 2.00000 54 -8.3227 2.00000 55 -8.2880 2.00000 56 -8.2652 2.00000 57 -8.2038 2.00000 58 -8.1926 2.00000 59 -8.1762 2.00000 60 -8.1064 2.00000 61 -8.0913 2.00000 62 -8.0646 2.00000 63 -8.0268 2.00000 64 -7.9538 2.00000 65 -7.9405 2.00000 66 -7.8762 2.00000 67 -7.7972 2.00000 68 -7.7121 2.00000 69 -7.1194 2.00000 70 -7.0991 2.00000 71 -6.9753 2.00000 72 -6.9607 2.00000 73 -6.8787 2.00000 74 -6.8582 2.00000 75 -6.7811 2.00000 76 -6.7711 2.00000 77 -6.6200 2.00000 78 -6.5861 2.00000 79 -6.5024 2.00000 80 -6.4963 2.00000 81 -6.1491 2.00000 82 -6.1457 2.00000 83 -5.9813 2.00000 84 -5.9729 2.00000 85 -5.3964 2.00000 86 -5.3840 2.00000 87 -5.2348 2.00000 88 -5.1165 2.00000 89 -5.0501 2.00000 90 -5.0214 2.00000 91 -4.9627 2.00000 92 -4.9393 2.00000 93 -4.8881 2.00000 94 -4.8048 2.00000 95 -4.6949 2.00000 96 -4.6719 2.00000 97 -4.6624 2.00000 98 -4.6065 2.00000 99 -4.5934 2.00000 100 -4.5501 2.00000 101 -4.4917 2.00000 102 -4.4383 2.00000 103 -4.4174 2.00000 104 -4.3808 2.00000 105 -3.9984 2.00000 106 -3.9759 2.00000 107 -3.8783 2.00000 108 -3.8483 2.00000 109 -3.8244 2.00000 110 -3.7838 2.00000 111 -3.7369 2.00000 112 -3.7220 2.00000 113 -3.6611 2.00000 114 -3.5711 2.00000 115 -3.5608 2.00000 116 -3.5241 2.00000 117 -3.5006 2.00000 118 -3.4718 2.00000 119 -3.4396 2.00000 120 -3.4158 2.00000 121 -3.4081 2.00000 122 -3.3802 2.00000 123 -3.3463 2.00000 124 -3.3200 2.00000 125 -3.1297 2.00000 126 -3.1255 2.00000 127 -2.8778 2.00000 128 -2.8658 2.00000 129 -2.7209 2.00000 130 -2.7116 2.00000 131 -2.4820 2.00000 132 -2.4472 2.00000 133 -2.4392 2.00000 134 -2.3951 2.00000 135 -2.3474 2.00000 136 -2.3146 2.00000 137 -2.2954 2.00000 138 -2.2675 2.00000 139 -2.2457 2.00000 140 -2.1836 2.00000 141 -2.1312 2.00000 142 -2.1249 2.00000 143 -2.0485 2.00000 144 -2.0114 2.00000 145 -1.9245 2.00000 146 -1.8899 2.00000 147 -1.8396 2.00000 148 -1.8274 2.00000 149 -1.7818 2.00000 150 -1.7752 2.00000 151 -1.7584 2.00000 152 -1.7356 2.00000 153 -1.7237 2.00000 154 -1.7093 2.00000 155 -1.7002 2.00000 156 -1.6718 2.00000 157 -1.6278 2.00000 158 -1.6146 2.00000 159 -1.5727 2.00000 160 -1.4785 2.00000 161 4.7063 0.00000 162 4.9670 0.00000 163 5.1526 0.00000 164 5.7144 0.00000 165 6.1771 0.00000 166 6.3502 0.00000 167 6.5027 0.00000 168 6.5211 0.00000 169 6.8718 0.00000 170 6.8799 0.00000 171 6.9477 0.00000 172 7.0185 0.00000 173 7.1510 0.00000 174 7.2396 0.00000 175 7.3482 0.00000 176 7.3936 0.00000 177 7.4706 0.00000 178 7.5037 0.00000 179 7.5749 0.00000 180 7.6285 0.00000 181 7.6651 0.00000 182 7.6987 0.00000 183 7.8601 0.00000 184 7.9493 0.00000 185 7.9882 0.00000 186 8.0444 0.00000 187 8.0649 0.00000 188 8.1078 0.00000 189 8.2387 0.00000 190 8.3259 0.00000 191 8.3688 0.00000 192 8.4454 0.00000 193 8.5051 0.00000 194 8.6305 0.00000 195 8.7680 0.00000 196 8.8647 0.00000 197 8.9198 0.00000 198 8.9811 0.00000 199 9.0753 0.00000 200 9.1485 0.00000 201 9.3313 0.00000 202 9.3855 0.00000 203 9.4088 0.00000 204 9.4387 0.00000 205 9.5625 0.00000 206 9.6604 0.00000 207 9.7111 0.00000 208 9.7745 0.00000 209 9.8819 0.00000 210 9.9745 0.00000 211 10.0755 0.00000 212 10.1864 0.00000 213 10.2135 0.00000 214 10.3030 0.00000 215 10.3423 0.00000 216 10.4003 0.00000 217 10.4780 0.00000 218 10.5175 0.00000 219 10.6038 0.00000 220 10.6460 0.00000 221 10.6902 0.00000 222 10.7357 0.00000 223 10.7825 0.00000 224 10.8906 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1243 2.00000 2 -24.1234 2.00000 3 -24.1228 2.00000 4 -24.1219 2.00000 5 -20.5428 2.00000 6 -20.5397 2.00000 7 -20.4525 2.00000 8 -20.4487 2.00000 9 -20.3488 2.00000 10 -20.3341 2.00000 11 -20.2920 2.00000 12 -20.2727 2.00000 13 -20.1893 2.00000 14 -20.1824 2.00000 15 -20.1663 2.00000 16 -20.1187 2.00000 17 -20.0822 2.00000 18 -20.0677 2.00000 19 -20.0584 2.00000 20 -20.0583 2.00000 21 -20.0409 2.00000 22 -20.0231 2.00000 23 -19.9717 2.00000 24 -19.9697 2.00000 25 -19.9144 2.00000 26 -19.8840 2.00000 27 -19.8403 2.00000 28 -19.8266 2.00000 29 -19.7810 2.00000 30 -19.7560 2.00000 31 -19.7275 2.00000 32 -19.7173 2.00000 33 -19.7155 2.00000 34 -19.6950 2.00000 35 -19.6913 2.00000 36 -19.6874 2.00000 37 -19.5172 2.00000 38 -19.5162 2.00000 39 -19.5033 2.00000 40 -19.5027 2.00000 41 -10.2463 2.00000 42 -10.2416 2.00000 43 -10.1905 2.00000 44 -10.1849 2.00000 45 -8.7098 2.00000 46 -8.6589 2.00000 47 -8.6162 2.00000 48 -8.5095 2.00000 49 -8.5090 2.00000 50 -8.4655 2.00000 51 -8.4498 2.00000 52 -8.3990 2.00000 53 -8.3746 2.00000 54 -8.3567 2.00000 55 -8.2935 2.00000 56 -8.2467 2.00000 57 -8.2016 2.00000 58 -8.1791 2.00000 59 -8.1725 2.00000 60 -8.1491 2.00000 61 -8.0808 2.00000 62 -8.0642 2.00000 63 -8.0039 2.00000 64 -7.9588 2.00000 65 -7.7187 2.00000 66 -7.7182 2.00000 67 -7.6457 2.00000 68 -7.6445 2.00000 69 -7.1982 2.00000 70 -7.1850 2.00000 71 -7.0948 2.00000 72 -7.0649 2.00000 73 -6.7847 2.00000 74 -6.7711 2.00000 75 -6.7472 2.00000 76 -6.6894 2.00000 77 -6.6686 2.00000 78 -6.5680 2.00000 79 -6.4778 2.00000 80 -6.4433 2.00000 81 -6.1900 2.00000 82 -6.1890 2.00000 83 -6.0022 2.00000 84 -5.9984 2.00000 85 -5.3702 2.00000 86 -5.3649 2.00000 87 -5.2396 2.00000 88 -5.2254 2.00000 89 -5.0416 2.00000 90 -5.0222 2.00000 91 -5.0101 2.00000 92 -4.8976 2.00000 93 -4.8847 2.00000 94 -4.8670 2.00000 95 -4.7797 2.00000 96 -4.6914 2.00000 97 -4.6252 2.00000 98 -4.5817 2.00000 99 -4.5586 2.00000 100 -4.5146 2.00000 101 -4.4901 2.00000 102 -4.4879 2.00000 103 -4.3645 2.00000 104 -4.3575 2.00000 105 -4.0721 2.00000 106 -4.0164 2.00000 107 -3.9532 2.00000 108 -3.8480 2.00000 109 -3.8352 2.00000 110 -3.8138 2.00000 111 -3.7716 2.00000 112 -3.7447 2.00000 113 -3.7145 2.00000 114 -3.6177 2.00000 115 -3.5749 2.00000 116 -3.5189 2.00000 117 -3.4989 2.00000 118 -3.4491 2.00000 119 -3.4231 2.00000 120 -3.4081 2.00000 121 -3.4026 2.00000 122 -3.3676 2.00000 123 -3.3343 2.00000 124 -3.3199 2.00000 125 -3.0647 2.00000 126 -3.0519 2.00000 127 -2.9188 2.00000 128 -2.9027 2.00000 129 -2.6937 2.00000 130 -2.6925 2.00000 131 -2.4969 2.00000 132 -2.4753 2.00000 133 -2.4482 2.00000 134 -2.4297 2.00000 135 -2.3044 2.00000 136 -2.2987 2.00000 137 -2.2970 2.00000 138 -2.2701 2.00000 139 -2.1901 2.00000 140 -2.1814 2.00000 141 -2.1316 2.00000 142 -2.1284 2.00000 143 -2.0674 2.00000 144 -2.0300 2.00000 145 -1.9731 2.00000 146 -1.9546 2.00000 147 -1.8845 2.00000 148 -1.8179 2.00000 149 -1.8073 2.00000 150 -1.7752 2.00000 151 -1.7619 2.00000 152 -1.7383 2.00000 153 -1.7239 2.00000 154 -1.6943 2.00000 155 -1.6902 2.00000 156 -1.6611 2.00000 157 -1.6011 2.00000 158 -1.5796 2.00000 159 -1.5402 2.00000 160 -1.5317 2.00000 161 5.0400 0.00000 162 5.3581 0.00000 163 5.3900 0.00000 164 6.0412 0.00000 165 6.3312 0.00000 166 6.4571 0.00000 167 6.5909 0.00000 168 6.6100 0.00000 169 6.8361 0.00000 170 6.8956 0.00000 171 6.9259 0.00000 172 7.0103 0.00000 173 7.0186 0.00000 174 7.0279 0.00000 175 7.1763 0.00000 176 7.2466 0.00000 177 7.3557 0.00000 178 7.3634 0.00000 179 7.4560 0.00000 180 7.4985 0.00000 181 7.6389 0.00000 182 7.6487 0.00000 183 7.6838 0.00000 184 7.7870 0.00000 185 7.8321 0.00000 186 7.8711 0.00000 187 7.8791 0.00000 188 7.9653 0.00000 189 7.9964 0.00000 190 8.0967 0.00000 191 8.3513 0.00000 192 8.4005 0.00000 193 8.5467 0.00000 194 8.5530 0.00000 195 8.6907 0.00000 196 8.7416 0.00000 197 8.8206 0.00000 198 8.9863 0.00000 199 9.0480 0.00000 200 9.3341 0.00000 201 9.4805 0.00000 202 9.5057 0.00000 203 9.5761 0.00000 204 9.5932 0.00000 205 9.7022 0.00000 206 9.7537 0.00000 207 9.9265 0.00000 208 9.9440 0.00000 209 10.0060 0.00000 210 10.0972 0.00000 211 10.1060 0.00000 212 10.2396 0.00000 213 10.2947 0.00000 214 10.3007 0.00000 215 10.3686 0.00000 216 10.3749 0.00000 217 10.5559 0.00000 218 10.6096 0.00000 219 10.6429 0.00000 220 10.6648 0.00000 221 10.7126 0.00000 222 10.7646 0.00000 223 10.8138 0.00000 224 10.8678 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1282 2.00000 2 -24.1273 2.00000 3 -24.1261 2.00000 4 -24.1252 2.00000 5 -20.5693 2.00000 6 -20.5672 2.00000 7 -20.4152 2.00000 8 -20.3970 2.00000 9 -20.3303 2.00000 10 -20.2918 2.00000 11 -20.2307 2.00000 12 -20.2150 2.00000 13 -20.2062 2.00000 14 -20.1475 2.00000 15 -20.1356 2.00000 16 -20.1220 2.00000 17 -20.0885 2.00000 18 -20.0636 2.00000 19 -20.0597 2.00000 20 -20.0230 2.00000 21 -20.0179 2.00000 22 -19.9792 2.00000 23 -19.9695 2.00000 24 -19.9402 2.00000 25 -19.9118 2.00000 26 -19.9095 2.00000 27 -19.8659 2.00000 28 -19.8566 2.00000 29 -19.7916 2.00000 30 -19.7870 2.00000 31 -19.7635 2.00000 32 -19.7313 2.00000 33 -19.7299 2.00000 34 -19.7011 2.00000 35 -19.6925 2.00000 36 -19.6810 2.00000 37 -19.6010 2.00000 38 -19.5755 2.00000 39 -19.5608 2.00000 40 -19.5265 2.00000 41 -10.1460 2.00000 42 -10.0972 2.00000 43 -10.0754 2.00000 44 -10.0210 2.00000 45 -8.7300 2.00000 46 -8.7162 2.00000 47 -8.5974 2.00000 48 -8.5918 2.00000 49 -8.5398 2.00000 50 -8.5013 2.00000 51 -8.4479 2.00000 52 -8.4423 2.00000 53 -8.3616 2.00000 54 -8.3588 2.00000 55 -8.3288 2.00000 56 -8.2628 2.00000 57 -8.2237 2.00000 58 -8.2071 2.00000 59 -8.1915 2.00000 60 -8.1354 2.00000 61 -8.0793 2.00000 62 -8.0414 2.00000 63 -7.9702 2.00000 64 -7.9465 2.00000 65 -7.8920 2.00000 66 -7.8337 2.00000 67 -7.8258 2.00000 68 -7.8014 2.00000 69 -7.2269 2.00000 70 -7.1547 2.00000 71 -7.0382 2.00000 72 -6.9851 2.00000 73 -6.9652 2.00000 74 -6.9141 2.00000 75 -6.7848 2.00000 76 -6.7072 2.00000 77 -6.6478 2.00000 78 -6.6303 2.00000 79 -6.5559 2.00000 80 -6.5124 2.00000 81 -6.0568 2.00000 82 -6.0457 2.00000 83 -5.9531 2.00000 84 -5.9381 2.00000 85 -5.3922 2.00000 86 -5.3594 2.00000 87 -5.1838 2.00000 88 -5.1754 2.00000 89 -5.1230 2.00000 90 -5.0491 2.00000 91 -4.9316 2.00000 92 -4.9021 2.00000 93 -4.8379 2.00000 94 -4.8235 2.00000 95 -4.7465 2.00000 96 -4.7318 2.00000 97 -4.7084 2.00000 98 -4.6161 2.00000 99 -4.5696 2.00000 100 -4.5406 2.00000 101 -4.4831 2.00000 102 -4.4759 2.00000 103 -4.3492 2.00000 104 -4.3349 2.00000 105 -3.9164 2.00000 106 -3.8658 2.00000 107 -3.8333 2.00000 108 -3.7980 2.00000 109 -3.7872 2.00000 110 -3.7479 2.00000 111 -3.7177 2.00000 112 -3.7000 2.00000 113 -3.6359 2.00000 114 -3.6100 2.00000 115 -3.5454 2.00000 116 -3.4963 2.00000 117 -3.4766 2.00000 118 -3.4500 2.00000 119 -3.4353 2.00000 120 -3.4170 2.00000 121 -3.3976 2.00000 122 -3.3894 2.00000 123 -3.3503 2.00000 124 -3.3415 2.00000 125 -3.1276 2.00000 126 -3.1214 2.00000 127 -2.9337 2.00000 128 -2.9260 2.00000 129 -2.7536 2.00000 130 -2.7441 2.00000 131 -2.4521 2.00000 132 -2.4336 2.00000 133 -2.4011 2.00000 134 -2.3779 2.00000 135 -2.3712 2.00000 136 -2.3251 2.00000 137 -2.2940 2.00000 138 -2.2532 2.00000 139 -2.2292 2.00000 140 -2.1786 2.00000 141 -2.1216 2.00000 142 -2.1077 2.00000 143 -2.0366 2.00000 144 -2.0136 2.00000 145 -1.8986 2.00000 146 -1.8490 2.00000 147 -1.8276 2.00000 148 -1.8084 2.00000 149 -1.7731 2.00000 150 -1.7641 2.00000 151 -1.7481 2.00000 152 -1.7374 2.00000 153 -1.7239 2.00000 154 -1.7045 2.00000 155 -1.6894 2.00000 156 -1.6724 2.00000 157 -1.6697 2.00000 158 -1.6362 2.00000 159 -1.5682 2.00000 160 -1.5037 2.00000 161 4.3385 0.00000 162 4.6254 0.00000 163 4.8359 0.00000 164 5.4373 0.00000 165 5.9995 0.00000 166 6.4282 0.00000 167 6.7007 0.00000 168 6.7988 0.00000 169 6.9354 0.00000 170 6.9503 0.00000 171 7.0765 0.00000 172 7.1192 0.00000 173 7.1862 0.00000 174 7.2643 0.00000 175 7.2976 0.00000 176 7.3376 0.00000 177 7.3712 0.00000 178 7.4495 0.00000 179 7.6202 0.00000 180 7.6831 0.00000 181 7.8210 0.00000 182 7.8414 0.00000 183 7.9390 0.00000 184 7.9569 0.00000 185 8.0225 0.00000 186 8.0586 0.00000 187 8.1431 0.00000 188 8.2719 0.00000 189 8.3255 0.00000 190 8.4200 0.00000 191 8.4581 0.00000 192 8.5233 0.00000 193 8.6082 0.00000 194 8.7413 0.00000 195 8.7792 0.00000 196 8.8380 0.00000 197 8.8620 0.00000 198 8.9586 0.00000 199 9.0426 0.00000 200 9.1848 0.00000 201 9.2706 0.00000 202 9.3090 0.00000 203 9.3943 0.00000 204 9.4887 0.00000 205 9.5011 0.00000 206 9.6466 0.00000 207 9.6805 0.00000 208 9.7633 0.00000 209 9.8089 0.00000 210 9.9056 0.00000 211 10.0258 0.00000 212 10.0750 0.00000 213 10.2155 0.00000 214 10.2554 0.00000 215 10.3279 0.00000 216 10.3598 0.00000 217 10.4970 0.00000 218 10.5281 0.00000 219 10.5526 0.00000 220 10.6111 0.00000 221 10.6569 0.00000 222 10.6800 0.00000 223 10.7967 0.00000 224 10.8780 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1231 2.00000 2 -24.1227 2.00000 3 -24.1215 2.00000 4 -24.1208 2.00000 5 -20.5511 2.00000 6 -20.5510 2.00000 7 -20.4561 2.00000 8 -20.4531 2.00000 9 -20.3143 2.00000 10 -20.2911 2.00000 11 -20.2680 2.00000 12 -20.2395 2.00000 13 -20.2205 2.00000 14 -20.1846 2.00000 15 -20.1588 2.00000 16 -20.1367 2.00000 17 -20.0996 2.00000 18 -20.0783 2.00000 19 -20.0603 2.00000 20 -20.0370 2.00000 21 -20.0200 2.00000 22 -19.9927 2.00000 23 -19.9848 2.00000 24 -19.9644 2.00000 25 -19.9468 2.00000 26 -19.9218 2.00000 27 -19.8966 2.00000 28 -19.8659 2.00000 29 -19.7778 2.00000 30 -19.7727 2.00000 31 -19.7533 2.00000 32 -19.7253 2.00000 33 -19.7099 2.00000 34 -19.6878 2.00000 35 -19.6828 2.00000 36 -19.6611 2.00000 37 -19.5207 2.00000 38 -19.5053 2.00000 39 -19.4973 2.00000 40 -19.4692 2.00000 41 -10.2564 2.00000 42 -10.2045 2.00000 43 -10.1675 2.00000 44 -10.1108 2.00000 45 -8.6799 2.00000 46 -8.6510 2.00000 47 -8.5948 2.00000 48 -8.5269 2.00000 49 -8.5235 2.00000 50 -8.4890 2.00000 51 -8.4683 2.00000 52 -8.3991 2.00000 53 -8.3634 2.00000 54 -8.3216 2.00000 55 -8.2998 2.00000 56 -8.2371 2.00000 57 -8.2125 2.00000 58 -8.1386 2.00000 59 -8.1275 2.00000 60 -8.0878 2.00000 61 -8.0711 2.00000 62 -8.0232 2.00000 63 -7.9646 2.00000 64 -7.9182 2.00000 65 -7.7710 2.00000 66 -7.7252 2.00000 67 -7.6948 2.00000 68 -7.6742 2.00000 69 -7.1922 2.00000 70 -7.1004 2.00000 71 -7.0565 2.00000 72 -7.0342 2.00000 73 -6.9779 2.00000 74 -6.9543 2.00000 75 -6.8034 2.00000 76 -6.7913 2.00000 77 -6.6134 2.00000 78 -6.5874 2.00000 79 -6.5427 2.00000 80 -6.4861 2.00000 81 -6.1202 2.00000 82 -6.1134 2.00000 83 -5.9830 2.00000 84 -5.9640 2.00000 85 -5.3556 2.00000 86 -5.3401 2.00000 87 -5.2220 2.00000 88 -5.1447 2.00000 89 -5.1121 2.00000 90 -5.0631 2.00000 91 -4.9960 2.00000 92 -4.9801 2.00000 93 -4.9428 2.00000 94 -4.9099 2.00000 95 -4.8962 2.00000 96 -4.8042 2.00000 97 -4.7596 2.00000 98 -4.7250 2.00000 99 -4.6569 2.00000 100 -4.6184 2.00000 101 -4.4724 2.00000 102 -4.4227 2.00000 103 -4.3461 2.00000 104 -4.3324 2.00000 105 -3.9119 2.00000 106 -3.8994 2.00000 107 -3.8714 2.00000 108 -3.8415 2.00000 109 -3.8191 2.00000 110 -3.7461 2.00000 111 -3.7365 2.00000 112 -3.6883 2.00000 113 -3.6763 2.00000 114 -3.5515 2.00000 115 -3.5383 2.00000 116 -3.4911 2.00000 117 -3.4743 2.00000 118 -3.4690 2.00000 119 -3.4379 2.00000 120 -3.4282 2.00000 121 -3.3762 2.00000 122 -3.3711 2.00000 123 -3.3319 2.00000 124 -3.3243 2.00000 125 -3.0893 2.00000 126 -3.0862 2.00000 127 -2.8228 2.00000 128 -2.8150 2.00000 129 -2.6520 2.00000 130 -2.6170 2.00000 131 -2.5280 2.00000 132 -2.4935 2.00000 133 -2.4759 2.00000 134 -2.3963 2.00000 135 -2.3694 2.00000 136 -2.3363 2.00000 137 -2.3017 2.00000 138 -2.2904 2.00000 139 -2.2631 2.00000 140 -2.2430 2.00000 141 -2.1676 2.00000 142 -2.1245 2.00000 143 -2.0400 2.00000 144 -2.0127 2.00000 145 -1.9608 2.00000 146 -1.8924 2.00000 147 -1.8368 2.00000 148 -1.8171 2.00000 149 -1.7874 2.00000 150 -1.7818 2.00000 151 -1.7308 2.00000 152 -1.7186 2.00000 153 -1.7036 2.00000 154 -1.6903 2.00000 155 -1.6795 2.00000 156 -1.6662 2.00000 157 -1.6428 2.00000 158 -1.6293 2.00000 159 -1.6089 2.00000 160 -1.5271 2.00000 161 5.0914 0.00000 162 5.2266 0.00000 163 5.5301 0.00000 164 5.8366 0.00000 165 6.3497 0.00000 166 6.4283 0.00000 167 6.5196 0.00000 168 6.6644 0.00000 169 6.7873 0.00000 170 6.8062 0.00000 171 6.9613 0.00000 172 7.0316 0.00000 173 7.1200 0.00000 174 7.1944 0.00000 175 7.2373 0.00000 176 7.3120 0.00000 177 7.3968 0.00000 178 7.4246 0.00000 179 7.4629 0.00000 180 7.5718 0.00000 181 7.6036 0.00000 182 7.6198 0.00000 183 7.7174 0.00000 184 7.7727 0.00000 185 7.8385 0.00000 186 7.8646 0.00000 187 7.9226 0.00000 188 8.0242 0.00000 189 8.1147 0.00000 190 8.1935 0.00000 191 8.2396 0.00000 192 8.3080 0.00000 193 8.4244 0.00000 194 8.5494 0.00000 195 8.5914 0.00000 196 8.6835 0.00000 197 8.7729 0.00000 198 8.8779 0.00000 199 8.8948 0.00000 200 8.9333 0.00000 201 9.2043 0.00000 202 9.2895 0.00000 203 9.3179 0.00000 204 9.5459 0.00000 205 9.6666 0.00000 206 9.7030 0.00000 207 9.7950 0.00000 208 9.7975 0.00000 209 9.9541 0.00000 210 10.0166 0.00000 211 10.0880 0.00000 212 10.1432 0.00000 213 10.2326 0.00000 214 10.3380 0.00000 215 10.3861 0.00000 216 10.4310 0.00000 217 10.5224 0.00000 218 10.5520 0.00000 219 10.6178 0.00000 220 10.6326 0.00000 221 10.7445 0.00000 222 10.8458 0.00000 223 10.8835 0.00000 224 10.9243 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1204 2.00000 2 -24.1197 2.00000 3 -24.1192 2.00000 4 -24.1185 2.00000 5 -20.5317 2.00000 6 -20.5305 2.00000 7 -20.5053 2.00000 8 -20.5039 2.00000 9 -20.2798 2.00000 10 -20.2522 2.00000 11 -20.2432 2.00000 12 -20.2252 2.00000 13 -20.2127 2.00000 14 -20.1962 2.00000 15 -20.1848 2.00000 16 -20.1775 2.00000 17 -20.1302 2.00000 18 -20.1008 2.00000 19 -20.0546 2.00000 20 -20.0400 2.00000 21 -20.0325 2.00000 22 -20.0266 2.00000 23 -20.0124 2.00000 24 -19.9987 2.00000 25 -19.9624 2.00000 26 -19.9248 2.00000 27 -19.8706 2.00000 28 -19.8563 2.00000 29 -19.8052 2.00000 30 -19.7860 2.00000 31 -19.7370 2.00000 32 -19.7129 2.00000 33 -19.6946 2.00000 34 -19.6946 2.00000 35 -19.6619 2.00000 36 -19.6518 2.00000 37 -19.4821 2.00000 38 -19.4773 2.00000 39 -19.4555 2.00000 40 -19.4520 2.00000 41 -10.2900 2.00000 42 -10.2634 2.00000 43 -10.1806 2.00000 44 -10.1500 2.00000 45 -8.6174 2.00000 46 -8.6136 2.00000 47 -8.6124 2.00000 48 -8.6014 2.00000 49 -8.4581 2.00000 50 -8.4520 2.00000 51 -8.4132 2.00000 52 -8.3752 2.00000 53 -8.3396 2.00000 54 -8.3077 2.00000 55 -8.2558 2.00000 56 -8.2530 2.00000 57 -8.2048 2.00000 58 -8.1942 2.00000 59 -8.0889 2.00000 60 -8.0839 2.00000 61 -8.0707 2.00000 62 -7.9760 2.00000 63 -7.8755 2.00000 64 -7.8662 2.00000 65 -7.7465 2.00000 66 -7.6901 2.00000 67 -7.5768 2.00000 68 -7.5634 2.00000 69 -7.1938 2.00000 70 -7.1795 2.00000 71 -7.1738 2.00000 72 -7.1127 2.00000 73 -7.0940 2.00000 74 -7.0387 2.00000 75 -6.8548 2.00000 76 -6.8428 2.00000 77 -6.5338 2.00000 78 -6.5088 2.00000 79 -6.4291 2.00000 80 -6.4140 2.00000 81 -6.1129 2.00000 82 -6.0926 2.00000 83 -5.9740 2.00000 84 -5.9730 2.00000 85 -5.3440 2.00000 86 -5.3263 2.00000 87 -5.2307 2.00000 88 -5.2268 2.00000 89 -5.1266 2.00000 90 -5.1220 2.00000 91 -5.1029 2.00000 92 -5.0037 2.00000 93 -4.9885 2.00000 94 -4.9819 2.00000 95 -4.9285 2.00000 96 -4.8945 2.00000 97 -4.8883 2.00000 98 -4.7879 2.00000 99 -4.7091 2.00000 100 -4.6515 2.00000 101 -4.5273 2.00000 102 -4.3490 2.00000 103 -4.3409 2.00000 104 -4.2673 2.00000 105 -3.9774 2.00000 106 -3.9226 2.00000 107 -3.9001 2.00000 108 -3.8437 2.00000 109 -3.7647 2.00000 110 -3.7292 2.00000 111 -3.6849 2.00000 112 -3.6667 2.00000 113 -3.5536 2.00000 114 -3.5333 2.00000 115 -3.5061 2.00000 116 -3.4857 2.00000 117 -3.4791 2.00000 118 -3.4666 2.00000 119 -3.4583 2.00000 120 -3.4553 2.00000 121 -3.3712 2.00000 122 -3.3495 2.00000 123 -3.3297 2.00000 124 -3.3292 2.00000 125 -3.0636 2.00000 126 -3.0632 2.00000 127 -2.7655 2.00000 128 -2.7625 2.00000 129 -2.5885 2.00000 130 -2.5564 2.00000 131 -2.5493 2.00000 132 -2.5005 2.00000 133 -2.4837 2.00000 134 -2.4294 2.00000 135 -2.4037 2.00000 136 -2.3509 2.00000 137 -2.3155 2.00000 138 -2.3046 2.00000 139 -2.2786 2.00000 140 -2.2553 2.00000 141 -2.2166 2.00000 142 -2.2052 2.00000 143 -2.0358 2.00000 144 -1.9829 2.00000 145 -1.9677 2.00000 146 -1.9158 2.00000 147 -1.8395 2.00000 148 -1.8151 2.00000 149 -1.8074 2.00000 150 -1.7488 2.00000 151 -1.7477 2.00000 152 -1.7193 2.00000 153 -1.7127 2.00000 154 -1.6803 2.00000 155 -1.6757 2.00000 156 -1.6681 2.00000 157 -1.6385 2.00000 158 -1.6133 2.00000 159 -1.5926 2.00000 160 -1.5816 2.00000 161 5.8569 0.00000 162 5.8588 0.00000 163 6.0338 0.00000 164 6.0621 0.00000 165 6.2543 0.00000 166 6.2944 0.00000 167 6.3971 0.00000 168 6.6014 0.00000 169 6.6281 0.00000 170 6.7982 0.00000 171 6.8950 0.00000 172 6.9263 0.00000 173 7.0515 0.00000 174 7.1135 0.00000 175 7.2070 0.00000 176 7.2604 0.00000 177 7.3365 0.00000 178 7.4122 0.00000 179 7.4608 0.00000 180 7.4809 0.00000 181 7.5118 0.00000 182 7.5708 0.00000 183 7.5741 0.00000 184 7.6412 0.00000 185 7.7392 0.00000 186 7.7632 0.00000 187 7.8219 0.00000 188 7.8330 0.00000 189 7.8822 0.00000 190 8.0295 0.00000 191 8.0472 0.00000 192 8.1795 0.00000 193 8.2720 0.00000 194 8.4548 0.00000 195 8.4794 0.00000 196 8.5018 0.00000 197 8.6190 0.00000 198 8.7208 0.00000 199 8.7808 0.00000 200 8.8698 0.00000 201 8.9662 0.00000 202 9.2819 0.00000 203 9.2949 0.00000 204 9.6032 0.00000 205 9.6549 0.00000 206 9.6862 0.00000 207 9.9835 0.00000 208 9.9964 0.00000 209 10.0325 0.00000 210 10.0690 0.00000 211 10.1059 0.00000 212 10.1721 0.00000 213 10.3269 0.00000 214 10.3671 0.00000 215 10.4987 0.00000 216 10.5079 0.00000 217 10.6274 0.00000 218 10.7475 0.00000 219 10.7724 0.00000 220 10.8516 0.00000 221 10.8714 0.00000 222 10.9814 0.00000 223 11.0259 0.00000 224 11.1453 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1233 2.00000 2 -24.1227 2.00000 3 -24.1219 2.00000 4 -24.1207 2.00000 5 -20.5515 2.00000 6 -20.5493 2.00000 7 -20.4574 2.00000 8 -20.4484 2.00000 9 -20.3192 2.00000 10 -20.3067 2.00000 11 -20.2911 2.00000 12 -20.2676 2.00000 13 -20.2339 2.00000 14 -20.1891 2.00000 15 -20.1530 2.00000 16 -20.1259 2.00000 17 -20.0956 2.00000 18 -20.0893 2.00000 19 -20.0490 2.00000 20 -20.0327 2.00000 21 -20.0200 2.00000 22 -20.0134 2.00000 23 -19.9823 2.00000 24 -19.9537 2.00000 25 -19.9253 2.00000 26 -19.9130 2.00000 27 -19.8805 2.00000 28 -19.8526 2.00000 29 -19.7844 2.00000 30 -19.7536 2.00000 31 -19.7417 2.00000 32 -19.7330 2.00000 33 -19.7053 2.00000 34 -19.6905 2.00000 35 -19.6787 2.00000 36 -19.6614 2.00000 37 -19.5279 2.00000 38 -19.5155 2.00000 39 -19.4845 2.00000 40 -19.4659 2.00000 41 -10.2897 2.00000 42 -10.2243 2.00000 43 -10.2103 2.00000 44 -10.1386 2.00000 45 -8.7001 2.00000 46 -8.6571 2.00000 47 -8.6169 2.00000 48 -8.5333 2.00000 49 -8.4963 2.00000 50 -8.4663 2.00000 51 -8.4236 2.00000 52 -8.3906 2.00000 53 -8.3585 2.00000 54 -8.3323 2.00000 55 -8.3059 2.00000 56 -8.2218 2.00000 57 -8.2031 2.00000 58 -8.1817 2.00000 59 -8.1263 2.00000 60 -8.0919 2.00000 61 -8.0780 2.00000 62 -8.0476 2.00000 63 -8.0044 2.00000 64 -7.9754 2.00000 65 -7.8203 2.00000 66 -7.7954 2.00000 67 -7.6574 2.00000 68 -7.5909 2.00000 69 -7.1439 2.00000 70 -7.0672 2.00000 71 -7.0046 2.00000 72 -6.9224 2.00000 73 -6.9084 2.00000 74 -6.8720 2.00000 75 -6.8411 2.00000 76 -6.7456 2.00000 77 -6.6577 2.00000 78 -6.5665 2.00000 79 -6.5233 2.00000 80 -6.4494 2.00000 81 -6.1774 2.00000 82 -6.1729 2.00000 83 -6.0051 2.00000 84 -5.9937 2.00000 85 -5.3913 2.00000 86 -5.3652 2.00000 87 -5.2658 2.00000 88 -5.1421 2.00000 89 -5.0880 2.00000 90 -5.0444 2.00000 91 -4.9858 2.00000 92 -4.9717 2.00000 93 -4.8954 2.00000 94 -4.8351 2.00000 95 -4.7929 2.00000 96 -4.7698 2.00000 97 -4.7185 2.00000 98 -4.6585 2.00000 99 -4.6102 2.00000 100 -4.5807 2.00000 101 -4.4480 2.00000 102 -4.4369 2.00000 103 -4.4041 2.00000 104 -4.3528 2.00000 105 -3.9769 2.00000 106 -3.9720 2.00000 107 -3.9053 2.00000 108 -3.8828 2.00000 109 -3.8202 2.00000 110 -3.8010 2.00000 111 -3.7708 2.00000 112 -3.7569 2.00000 113 -3.6993 2.00000 114 -3.5727 2.00000 115 -3.5559 2.00000 116 -3.4979 2.00000 117 -3.4898 2.00000 118 -3.4728 2.00000 119 -3.4303 2.00000 120 -3.4099 2.00000 121 -3.3845 2.00000 122 -3.3604 2.00000 123 -3.3344 2.00000 124 -3.3278 2.00000 125 -3.1056 2.00000 126 -3.0943 2.00000 127 -2.8040 2.00000 128 -2.7966 2.00000 129 -2.6904 2.00000 130 -2.6027 2.00000 131 -2.5632 2.00000 132 -2.5067 2.00000 133 -2.4827 2.00000 134 -2.3557 2.00000 135 -2.3418 2.00000 136 -2.3262 2.00000 137 -2.2995 2.00000 138 -2.2875 2.00000 139 -2.2620 2.00000 140 -2.2198 2.00000 141 -2.1945 2.00000 142 -2.1365 2.00000 143 -2.0321 2.00000 144 -2.0187 2.00000 145 -1.9673 2.00000 146 -1.9043 2.00000 147 -1.8484 2.00000 148 -1.8380 2.00000 149 -1.7930 2.00000 150 -1.7859 2.00000 151 -1.7418 2.00000 152 -1.7199 2.00000 153 -1.7178 2.00000 154 -1.6950 2.00000 155 -1.6829 2.00000 156 -1.6608 2.00000 157 -1.6247 2.00000 158 -1.6137 2.00000 159 -1.5967 2.00000 160 -1.4916 2.00000 161 5.3401 0.00000 162 5.4645 0.00000 163 5.7018 0.00000 164 5.9827 0.00000 165 6.0620 0.00000 166 6.1933 0.00000 167 6.3255 0.00000 168 6.5571 0.00000 169 6.6954 0.00000 170 6.7593 0.00000 171 6.7935 0.00000 172 7.0809 0.00000 173 7.1245 0.00000 174 7.2136 0.00000 175 7.3000 0.00000 176 7.3208 0.00000 177 7.3816 0.00000 178 7.4242 0.00000 179 7.4812 0.00000 180 7.5487 0.00000 181 7.5811 0.00000 182 7.6356 0.00000 183 7.7037 0.00000 184 7.7671 0.00000 185 7.8535 0.00000 186 7.8981 0.00000 187 7.9883 0.00000 188 8.0233 0.00000 189 8.0979 0.00000 190 8.1811 0.00000 191 8.2311 0.00000 192 8.3779 0.00000 193 8.4936 0.00000 194 8.5916 0.00000 195 8.7076 0.00000 196 8.7908 0.00000 197 8.8456 0.00000 198 8.9770 0.00000 199 9.0325 0.00000 200 9.1294 0.00000 201 9.2900 0.00000 202 9.3956 0.00000 203 9.4497 0.00000 204 9.5046 0.00000 205 9.5443 0.00000 206 9.6612 0.00000 207 9.7533 0.00000 208 9.8458 0.00000 209 9.9007 0.00000 210 10.0212 0.00000 211 10.0341 0.00000 212 10.0571 0.00000 213 10.1448 0.00000 214 10.2763 0.00000 215 10.4381 0.00000 216 10.4537 0.00000 217 10.5208 0.00000 218 10.5730 0.00000 219 10.5908 0.00000 220 10.6222 0.00000 221 10.7061 0.00000 222 10.8000 0.00000 223 10.8584 0.00000 224 10.9128 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.582 -0.000 -0.000 0.000 -0.000 -0.000 0.000 9.582 30.493 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 7.074 0.001 -0.000 10.441 0.001 -0.001 -0.000 -0.000 0.001 7.074 0.001 0.001 10.441 0.001 0.000 0.000 -0.000 0.001 7.075 -0.001 0.001 10.442 -0.000 -0.000 10.441 0.001 -0.001 14.551 0.002 -0.001 -0.000 -0.000 0.001 10.441 0.001 0.002 14.551 0.002 0.000 0.000 -0.001 0.001 10.442 -0.001 0.002 14.553 -0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.920 -0.047 0.000 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.002 0.007 -0.005 -0.047 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.113 -0.001 0.003 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.113 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.107 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.012 0.003 0.007 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.048 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.020 0.005 -0.013 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.015 -0.016 -0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2854124 Edisp (eV): -5.83057 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.36075 462.36075 462.36075 Ewald -3688.66530 -3114.66605 -3787.25018 0.00000 0.00000 1022.24737 Hartree 2564.90737 2816.72497 2567.48363 -0.00002 0.00000 424.83747 E(xc) -1474.63658 -1472.09259 -1475.19081 0.00024 0.00004 3.53100 Local -3377.80378 -4126.72165 -3313.70473 0.00308 -0.00005 -1291.98748 n-local -850.80990 -852.72803 -853.65193 -0.00075 0.00007 3.79938 augment 214.71829 210.01855 216.78915 -0.00162 -0.00027 -9.96142 Kinetic 6158.22096 6086.33175 6192.43188 -0.00019 0.00023 -152.43640 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.02072 -7.82812 -8.19520 0.00000 0.00000 0.26057 ------------------------------------------------------------------------------------- Total 0.27108 1.39959 1.07256 0.00000 0.00000 0.29048 in kB 0.50856 2.62572 2.01219 0.00000 0.00000 0.54495 external pressure = 1.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.01 direct lattice vectors reciprocal lattice vectors 9.989254241 0.000000000 -0.048326146 0.100185069 -0.139789592 0.016018682 4.994627121 3.576804194 -0.024163073 0.000000000 0.279579185 0.000000000 -3.824679369 0.000000000 23.920555656 0.000202402 0.000000000 0.041837411 length of vectors 9.989371137 6.143322567 24.224391740 0.172727462 0.279579185 0.041837901 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.368E-13 0.459E-13 -.341E-13 0.152E-13 0.171E-12 0.181E-12 -.258E-25 0.000E+00 0.207E-24 -.414E-13 0.481E-12 0.169E-11 -.734E-14 -.386E-13 0.800E-13 0.565E-13 -.176E-13 0.272E-12 0.103E-24 0.000E+00 0.000E+00 0.201E-12 -.276E-12 -.608E-12 0.112E-05 -.280E+01 0.547E-05 0.572E-12 0.231E+01 -.182E-11 0.267E-17 0.467E+00 0.889E-20 0.804E-07 -.118E-02 -.236E-06 -.112E-05 0.280E+01 -.547E-05 -.115E-11 -.231E+01 0.175E-11 0.597E-17 -.467E+00 -.152E-19 -.804E-07 0.118E-02 0.236E-06 -.697E+01 -.159E+01 -.269E+02 0.791E+01 0.141E+01 0.268E+02 -.821E+00 0.260E+00 -.120E+00 -.521E-02 -.179E-02 0.371E-01 0.697E+01 -.159E+01 0.269E+02 -.791E+01 0.141E+01 -.268E+02 0.821E+00 0.260E+00 0.120E+00 0.521E-02 -.179E-02 -.371E-01 0.697E+01 0.159E+01 0.269E+02 -.791E+01 -.141E+01 -.268E+02 0.821E+00 -.260E+00 0.120E+00 0.521E-02 0.179E-02 -.371E-01 -.697E+01 0.159E+01 -.269E+02 0.791E+01 -.141E+01 0.268E+02 -.821E+00 -.260E+00 -.120E+00 -.521E-02 0.179E-02 0.371E-01 0.139E+03 -.154E+03 -.596E+02 -.167E+03 0.183E+03 0.687E+02 0.278E+02 -.293E+02 -.910E+01 0.152E-01 -.752E-02 0.504E-01 -.139E+03 -.154E+03 0.596E+02 0.167E+03 0.183E+03 -.687E+02 -.278E+02 -.293E+02 0.910E+01 -.152E-01 -.752E-02 -.504E-01 -.139E+03 0.154E+03 0.596E+02 0.167E+03 -.183E+03 -.687E+02 -.278E+02 0.293E+02 0.910E+01 -.152E-01 0.752E-02 -.504E-01 0.139E+03 0.154E+03 -.596E+02 -.167E+03 -.183E+03 0.687E+02 0.278E+02 0.293E+02 -.910E+01 0.152E-01 0.752E-02 0.504E-01 -.157E+03 0.549E+01 -.169E+03 0.188E+03 -.633E+01 0.200E+03 -.303E+02 0.841E+00 -.307E+02 -.653E-02 -.125E-02 0.337E-01 0.157E+03 0.549E+01 0.169E+03 -.188E+03 -.633E+01 -.200E+03 0.303E+02 0.841E+00 0.307E+02 0.653E-02 -.125E-02 -.337E-01 0.157E+03 -.549E+01 0.169E+03 -.188E+03 0.633E+01 -.200E+03 0.303E+02 -.841E+00 0.307E+02 0.653E-02 0.125E-02 -.337E-01 -.157E+03 -.549E+01 -.169E+03 0.188E+03 0.633E+01 0.200E+03 -.303E+02 -.841E+00 -.307E+02 -.653E-02 0.125E-02 0.337E-01 -.111E+03 -.610E+02 0.201E+03 0.128E+03 0.701E+02 -.239E+03 -.170E+02 -.912E+01 0.378E+02 -.150E-01 -.667E-02 0.437E-01 0.111E+03 -.610E+02 -.201E+03 -.128E+03 0.701E+02 0.239E+03 0.170E+02 -.912E+01 -.378E+02 0.150E-01 -.666E-02 -.437E-01 0.111E+03 0.610E+02 -.201E+03 -.128E+03 -.701E+02 0.239E+03 0.170E+02 0.912E+01 -.378E+02 0.150E-01 0.667E-02 -.437E-01 -.111E+03 0.610E+02 0.201E+03 0.128E+03 -.701E+02 -.239E+03 -.170E+02 0.912E+01 0.378E+02 -.150E-01 0.666E-02 0.437E-01 0.989E+02 0.209E+03 -.153E+02 -.119E+03 -.247E+03 0.135E+02 0.197E+02 0.375E+02 0.187E+01 0.114E-02 -.275E-02 0.382E-01 -.989E+02 0.209E+03 0.153E+02 0.119E+03 -.247E+03 -.135E+02 -.197E+02 0.375E+02 -.187E+01 -.114E-02 -.275E-02 -.382E-01 -.989E+02 -.209E+03 0.153E+02 0.119E+03 0.247E+03 -.135E+02 -.197E+02 -.375E+02 -.187E+01 -.114E-02 0.275E-02 -.382E-01 0.989E+02 -.209E+03 -.153E+02 -.119E+03 0.247E+03 0.135E+02 0.197E+02 -.375E+02 0.187E+01 0.114E-02 0.275E-02 0.382E-01 -.328E+02 -.277E+02 0.429E+02 0.397E+02 0.166E+02 -.761E+02 -.685E+01 0.111E+02 0.332E+02 0.230E-01 -.435E-01 0.218E-01 0.328E+02 -.277E+02 -.429E+02 -.397E+02 0.166E+02 0.761E+02 0.685E+01 0.111E+02 -.332E+02 -.230E-01 -.435E-01 -.218E-01 0.328E+02 0.277E+02 -.429E+02 -.397E+02 -.166E+02 0.761E+02 0.685E+01 -.111E+02 -.332E+02 -.230E-01 0.435E-01 -.218E-01 -.328E+02 0.277E+02 0.429E+02 0.397E+02 -.166E+02 -.761E+02 -.685E+01 -.111E+02 0.332E+02 0.230E-01 0.435E-01 0.218E-01 0.423E+02 -.300E+02 -.535E+01 -.552E+02 0.612E+02 -.455E+01 0.129E+02 -.313E+02 0.993E+01 -.810E-02 0.170E-01 -.608E-02 -.423E+02 -.300E+02 0.535E+01 0.552E+02 0.612E+02 0.455E+01 -.129E+02 -.313E+02 -.993E+01 0.810E-02 0.170E-01 0.607E-02 -.423E+02 0.300E+02 0.535E+01 0.552E+02 -.612E+02 0.455E+01 -.129E+02 0.313E+02 -.993E+01 0.810E-02 -.170E-01 0.608E-02 0.423E+02 0.300E+02 -.535E+01 -.552E+02 -.612E+02 -.455E+01 0.129E+02 0.313E+02 0.993E+01 -.810E-02 -.170E-01 -.607E-02 -.491E+01 0.495E+02 -.268E+02 0.352E+02 -.659E+02 0.251E+02 -.303E+02 0.164E+02 0.167E+01 0.115E-01 -.321E-01 0.656E-02 0.491E+01 0.495E+02 0.268E+02 -.352E+02 -.659E+02 -.251E+02 0.303E+02 0.164E+02 -.167E+01 -.115E-01 -.321E-01 -.656E-02 0.491E+01 -.495E+02 0.268E+02 -.352E+02 0.659E+02 -.251E+02 0.303E+02 -.164E+02 -.167E+01 -.115E-01 0.321E-01 -.656E-02 -.491E+01 -.495E+02 -.268E+02 0.352E+02 0.659E+02 0.251E+02 -.303E+02 -.164E+02 0.167E+01 0.115E-01 0.321E-01 0.656E-02 0.806E+00 0.336E+01 0.534E+02 0.239E+01 -.119E+02 -.883E+02 -.315E+01 0.850E+01 0.350E+02 -.287E-01 0.287E-01 -.136E-01 -.806E+00 0.336E+01 -.534E+02 -.239E+01 -.119E+02 0.883E+02 0.315E+01 0.850E+01 -.350E+02 0.286E-01 0.287E-01 0.136E-01 -.806E+00 -.336E+01 -.534E+02 -.239E+01 0.119E+02 0.883E+02 0.315E+01 -.850E+01 -.350E+02 0.287E-01 -.287E-01 0.136E-01 0.806E+00 -.336E+01 0.534E+02 0.239E+01 0.119E+02 -.883E+02 -.315E+01 -.850E+01 0.350E+02 -.286E-01 -.287E-01 -.136E-01 0.297E+01 -.258E+02 -.402E+01 0.120E+02 0.558E+02 0.527E+01 -.150E+02 -.300E+02 -.120E+01 0.399E-01 0.348E-03 -.239E-01 -.297E+01 -.258E+02 0.402E+01 -.120E+02 0.558E+02 -.527E+01 0.150E+02 -.300E+02 0.120E+01 -.399E-01 0.348E-03 0.239E-01 -.297E+01 0.258E+02 0.402E+01 -.120E+02 -.558E+02 -.527E+01 0.150E+02 0.300E+02 0.120E+01 -.399E-01 -.348E-03 0.239E-01 0.297E+01 0.258E+02 -.402E+01 0.120E+02 -.558E+02 0.527E+01 -.150E+02 0.300E+02 -.120E+01 0.399E-01 -.348E-03 -.239E-01 0.110E+02 -.976E+01 -.177E+02 -.970E+01 0.114E+02 0.511E+02 -.132E+01 -.155E+01 -.335E+02 0.862E-02 0.202E-01 0.441E-01 -.110E+02 -.976E+01 0.177E+02 0.970E+01 0.114E+02 -.511E+02 0.132E+01 -.155E+01 0.335E+02 -.861E-02 0.202E-01 -.441E-01 -.110E+02 0.976E+01 0.177E+02 0.970E+01 -.114E+02 -.511E+02 0.132E+01 0.155E+01 0.335E+02 -.862E-02 -.202E-01 -.441E-01 0.110E+02 0.976E+01 -.177E+02 -.970E+01 -.114E+02 0.511E+02 -.132E+01 0.155E+01 -.335E+02 0.861E-02 -.202E-01 0.441E-01 -.292E+02 0.209E+01 -.463E+02 0.334E+02 -.402E+01 0.524E+02 -.424E+01 0.199E+01 -.623E+01 -.743E-03 -.885E-03 0.316E-02 0.292E+02 0.209E+01 0.463E+02 -.334E+02 -.402E+01 -.524E+02 0.424E+01 0.199E+01 0.623E+01 0.743E-03 -.885E-03 -.316E-02 0.292E+02 -.209E+01 0.463E+02 -.334E+02 0.402E+01 -.524E+02 0.424E+01 -.199E+01 0.623E+01 0.743E-03 0.885E-03 -.316E-02 -.292E+02 -.209E+01 -.463E+02 0.334E+02 0.402E+01 0.524E+02 -.424E+01 -.199E+01 -.623E+01 -.743E-03 0.885E-03 0.316E-02 0.238E+02 -.476E+02 -.888E+01 -.288E+02 0.537E+02 0.106E+02 0.490E+01 -.595E+01 -.170E+01 0.122E-03 -.621E-03 0.458E-02 -.238E+02 -.476E+02 0.888E+01 0.288E+02 0.537E+02 -.106E+02 -.490E+01 -.595E+01 0.170E+01 -.122E-03 -.621E-03 -.458E-02 -.238E+02 0.476E+02 0.888E+01 0.288E+02 -.537E+02 -.106E+02 -.490E+01 0.595E+01 0.170E+01 -.122E-03 0.621E-03 -.458E-02 0.238E+02 0.476E+02 -.888E+01 -.288E+02 -.537E+02 0.106E+02 0.490E+01 0.595E+01 -.170E+01 0.122E-03 0.621E-03 0.458E-02 0.269E+02 0.449E+02 0.704E+01 -.309E+02 -.516E+02 -.747E+01 0.395E+01 0.666E+01 0.439E+00 0.831E-05 0.983E-03 0.270E-02 -.269E+02 0.449E+02 -.704E+01 0.309E+02 -.516E+02 0.747E+01 -.395E+01 0.666E+01 -.439E+00 -.824E-05 0.983E-03 -.270E-02 -.269E+02 -.449E+02 -.704E+01 0.309E+02 0.516E+02 0.747E+01 -.395E+01 -.666E+01 -.439E+00 -.831E-05 -.983E-03 -.270E-02 0.269E+02 -.449E+02 0.704E+01 -.309E+02 0.516E+02 -.747E+01 0.395E+01 -.666E+01 0.439E+00 0.824E-05 -.983E-03 0.270E-02 -.375E+02 0.160E+02 -.345E+02 0.441E+02 -.173E+02 0.388E+02 -.660E+01 0.123E+01 -.423E+01 0.182E-02 0.409E-03 0.435E-02 0.375E+02 0.160E+02 0.345E+02 -.441E+02 -.173E+02 -.388E+02 0.660E+01 0.123E+01 0.423E+01 -.182E-02 0.409E-03 -.435E-02 0.375E+02 -.160E+02 0.345E+02 -.441E+02 0.173E+02 -.388E+02 0.660E+01 -.123E+01 0.423E+01 -.182E-02 -.409E-03 -.435E-02 -.375E+02 -.160E+02 -.345E+02 0.441E+02 0.173E+02 0.388E+02 -.660E+01 -.123E+01 -.423E+01 0.182E-02 -.409E-03 0.435E-02 0.214E+02 -.265E+02 -.433E+02 -.234E+02 0.313E+02 0.493E+02 0.200E+01 -.492E+01 -.602E+01 0.925E-03 -.144E-02 0.536E-02 -.214E+02 -.265E+02 0.433E+02 0.234E+02 0.313E+02 -.493E+02 -.200E+01 -.492E+01 0.602E+01 -.925E-03 -.144E-02 -.536E-02 -.214E+02 0.265E+02 0.433E+02 0.234E+02 -.313E+02 -.493E+02 -.200E+01 0.492E+01 0.602E+01 -.925E-03 0.144E-02 -.536E-02 0.214E+02 0.265E+02 -.433E+02 -.234E+02 -.313E+02 0.493E+02 0.200E+01 0.492E+01 -.602E+01 0.925E-03 0.144E-02 0.536E-02 0.542E+02 0.168E+02 0.267E+02 -.604E+02 -.182E+02 -.317E+02 0.617E+01 0.143E+01 0.505E+01 0.311E-02 -.184E-02 0.105E-02 -.542E+02 0.168E+02 -.267E+02 0.604E+02 -.182E+02 0.317E+02 -.617E+01 0.143E+01 -.505E+01 -.311E-02 -.184E-02 -.105E-02 -.542E+02 -.168E+02 -.267E+02 0.604E+02 0.182E+02 0.317E+02 -.617E+01 -.143E+01 -.505E+01 -.311E-02 0.184E-02 -.105E-02 0.542E+02 -.168E+02 0.267E+02 -.604E+02 0.182E+02 -.317E+02 0.617E+01 -.143E+01 0.505E+01 0.311E-02 0.184E-02 0.105E-02 0.339E+02 0.266E+02 -.377E+02 -.388E+02 -.294E+02 0.430E+02 0.491E+01 0.290E+01 -.536E+01 -.127E-02 0.228E-02 -.473E-02 -.339E+02 0.266E+02 0.377E+02 0.388E+02 -.294E+02 -.430E+02 -.491E+01 0.290E+01 0.536E+01 0.127E-02 0.228E-02 0.473E-02 -.339E+02 -.266E+02 0.377E+02 0.388E+02 0.294E+02 -.430E+02 -.491E+01 -.290E+01 0.536E+01 0.127E-02 -.228E-02 0.473E-02 0.339E+02 -.266E+02 -.377E+02 -.388E+02 0.294E+02 0.430E+02 0.491E+01 -.290E+01 -.536E+01 -.127E-02 -.228E-02 -.473E-02 -.213E+02 -.420E+02 -.167E+02 0.246E+02 0.478E+02 0.199E+02 -.335E+01 -.577E+01 -.323E+01 -.199E-02 0.114E-02 -.367E-02 0.213E+02 -.420E+02 0.167E+02 -.246E+02 0.478E+02 -.199E+02 0.335E+01 -.577E+01 0.323E+01 0.199E-02 0.114E-02 0.367E-02 0.213E+02 0.420E+02 0.167E+02 -.246E+02 -.478E+02 -.199E+02 0.335E+01 0.577E+01 0.323E+01 0.199E-02 -.114E-02 0.367E-02 -.213E+02 0.420E+02 -.167E+02 0.246E+02 -.478E+02 0.199E+02 -.335E+01 0.577E+01 -.323E+01 -.199E-02 -.114E-02 -.367E-02 -.135E+02 0.461E+02 -.225E+02 0.162E+02 -.523E+02 0.261E+02 -.282E+01 0.625E+01 -.361E+01 0.210E-02 -.438E-03 -.406E-02 0.135E+02 0.461E+02 0.225E+02 -.162E+02 -.523E+02 -.261E+02 0.282E+01 0.625E+01 0.361E+01 -.210E-02 -.438E-03 0.406E-02 0.135E+02 -.461E+02 0.225E+02 -.162E+02 0.523E+02 -.261E+02 0.282E+01 -.625E+01 0.361E+01 -.210E-02 0.438E-03 0.406E-02 -.135E+02 -.461E+02 -.225E+02 0.162E+02 0.523E+02 0.261E+02 -.282E+01 -.625E+01 -.361E+01 0.210E-02 0.438E-03 -.406E-02 0.593E+02 0.123E+02 0.213E+02 -.667E+02 -.139E+02 -.244E+02 0.730E+01 0.154E+01 0.308E+01 -.804E-03 -.921E-04 -.302E-02 -.593E+02 0.123E+02 -.213E+02 0.667E+02 -.139E+02 0.244E+02 -.730E+01 0.154E+01 -.308E+01 0.804E-03 -.918E-04 0.302E-02 -.593E+02 -.123E+02 -.213E+02 0.667E+02 0.139E+02 0.244E+02 -.730E+01 -.154E+01 -.308E+01 0.804E-03 0.921E-04 0.302E-02 0.593E+02 -.123E+02 0.213E+02 -.667E+02 0.139E+02 -.244E+02 0.730E+01 -.154E+01 0.308E+01 -.804E-03 0.918E-04 -.302E-02 0.758E+01 0.404E+02 0.359E+02 -.863E+01 -.472E+02 -.401E+02 0.104E+01 0.677E+01 0.406E+01 -.203E-03 -.192E-02 0.537E-02 -.758E+01 0.404E+02 -.359E+02 0.863E+01 -.472E+02 0.401E+02 -.104E+01 0.677E+01 -.406E+01 0.203E-03 -.192E-02 -.537E-02 -.758E+01 -.404E+02 -.359E+02 0.863E+01 0.472E+02 0.401E+02 -.104E+01 -.677E+01 -.406E+01 0.203E-03 0.192E-02 -.537E-02 0.758E+01 -.404E+02 0.359E+02 -.863E+01 0.472E+02 -.401E+02 0.104E+01 -.677E+01 0.406E+01 -.203E-03 0.192E-02 0.537E-02 0.541E+01 -.397E+02 0.368E+02 -.596E+01 0.460E+02 -.414E+02 0.532E+00 -.639E+01 0.457E+01 0.291E-03 0.113E-02 0.543E-02 -.541E+01 -.397E+02 -.368E+02 0.596E+01 0.460E+02 0.414E+02 -.532E+00 -.639E+01 -.457E+01 -.291E-03 0.113E-02 -.543E-02 -.541E+01 0.397E+02 -.368E+02 0.596E+01 -.460E+02 0.414E+02 -.532E+00 0.639E+01 -.457E+01 -.291E-03 -.113E-02 -.543E-02 0.541E+01 0.397E+02 0.368E+02 -.596E+01 -.460E+02 -.414E+02 0.532E+00 0.639E+01 0.457E+01 0.291E-03 -.113E-02 0.543E-02 ----------------------------------------------------------------------------------------------- 0.550E-11 0.137E-10 0.934E-10 -.139E-12 -.568E-13 0.121E-12 0.169E-13 0.266E-14 -.711E-14 0.107E-10 0.845E-11 -.184E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 -1.91234 0.00000 11.96028 0.000000 -0.000000 -0.000000 4.03846 3.15653 5.95598 0.000000 -0.034041 -0.000000 7.12074 0.42027 17.89209 0.000000 0.034041 -0.000000 8.21389 3.19648 2.90874 0.094409 0.074919 -0.174992 9.85228 3.19648 8.95489 -0.094409 0.074919 0.174992 2.94532 0.38032 20.93933 -0.094409 -0.074919 0.174992 1.30692 0.38032 14.89318 0.094409 -0.074919 -0.174992 2.22271 0.69311 3.24258 -0.047096 -0.111348 0.059311 5.85420 0.69311 8.66937 0.047096 -0.111348 -0.059311 8.93649 2.88370 20.60549 0.047096 0.111348 -0.059311 5.30500 2.88370 15.17869 -0.047096 0.111348 0.059311 9.24682 3.14341 3.96840 -0.030513 -0.001417 0.081425 8.81935 3.14341 7.89523 0.030513 -0.001417 -0.081425 1.91238 0.43339 19.87967 0.030513 0.001417 -0.081425 2.33985 0.43339 15.95284 -0.030513 0.001417 0.081425 8.85255 3.51484 1.58988 0.008364 -0.009084 -0.070898 9.21362 3.51484 10.27374 -0.008364 -0.009084 0.070898 2.30665 0.06197 22.25819 -0.008364 0.009084 0.070898 1.94559 0.06197 13.57432 0.008364 0.009084 -0.070898 7.52840 1.87566 2.78357 -0.049901 0.012056 0.083535 10.53777 1.87566 9.08005 0.049901 0.012056 -0.083535 3.63080 1.70114 21.06449 0.049901 -0.012056 -0.083535 0.62143 1.70114 14.76801 -0.049901 -0.012056 0.083535 10.72021 1.57361 1.05373 0.109856 -0.066749 0.075756 7.34596 1.57361 10.80989 -0.109856 -0.066749 -0.075756 0.43899 2.00319 22.79433 -0.109856 0.066749 -0.075756 3.81325 2.00319 13.03817 0.109856 0.066749 0.075756 5.09620 2.34775 1.62076 -0.020161 0.010645 0.033776 2.98071 2.34775 10.29120 0.020161 0.010645 -0.033776 6.06300 1.22905 22.22731 0.020161 -0.010645 -0.033776 8.17849 1.22905 13.55687 -0.020161 -0.010645 0.033776 8.02486 0.37700 0.47881 -0.065008 0.013913 -0.064439 0.05205 0.37700 11.43314 0.065008 0.013913 0.064439 -1.86029 -0.37700 23.39342 0.065008 -0.013913 0.064439 6.11253 -0.37700 12.43909 -0.065008 -0.013913 -0.064439 7.72335 1.07735 6.65293 0.019009 -0.047310 0.092594 10.34282 1.07735 5.21070 -0.019009 -0.047310 -0.092594 3.43586 2.49946 17.19514 -0.019009 0.047310 -0.092594 0.81638 2.49946 18.63737 0.019009 0.047310 0.092594 2.75284 1.75193 6.73495 -0.012860 0.019183 0.030486 5.32408 1.75193 5.17700 0.012860 0.019183 -0.030486 8.40637 1.82487 17.11312 0.012860 -0.019183 -0.030486 5.83512 1.82487 18.67106 -0.012860 -0.019183 0.030486 12.84414 3.15430 4.23645 0.008289 0.131931 -0.026875 5.22203 3.15430 7.62718 -0.008289 0.131931 0.026875 -1.68494 0.42250 19.61162 -0.008289 -0.131931 0.026875 5.93717 0.42250 16.22089 0.008289 -0.131931 -0.026875 1.25431 1.33291 1.90593 -0.027279 0.039233 -0.076696 6.82261 1.33291 10.00602 0.027279 0.039233 0.076696 -0.08436 2.24389 21.99046 0.027279 -0.039233 0.076696 4.33659 2.24389 13.84204 -0.027279 -0.039233 -0.076696 10.11080 2.31010 1.29114 -0.092996 0.109548 0.001831 7.95537 2.31010 10.57248 0.092996 0.109548 -0.001831 1.04840 1.26670 22.55692 0.092996 -0.109548 -0.001831 3.20384 1.26670 13.27558 -0.092996 -0.109548 0.001831 4.61018 1.48772 1.57580 -0.055598 -0.016690 -0.017685 3.46674 1.48772 10.33615 0.055598 -0.016690 0.017685 6.54902 2.08908 22.27226 0.055598 0.016690 0.017685 7.69247 2.08908 13.51192 -0.055598 0.016690 -0.017685 5.91489 2.17819 2.13956 0.020871 -0.035949 0.019238 2.16202 2.17819 9.77240 -0.020871 -0.035949 -0.019238 5.24431 1.39862 21.70851 -0.020871 0.035949 -0.019238 8.99718 1.39862 14.07567 0.020871 0.035949 0.019238 7.75896 0.98404 1.20392 -0.022234 -0.022625 -0.005137 0.31795 0.98404 10.70803 0.022234 -0.022625 0.005137 3.40024 2.59276 22.64415 0.022234 0.022625 0.005137 10.84125 2.59276 13.14003 -0.022234 0.022625 -0.005137 7.26493 0.22340 -0.12428 -0.001779 0.032771 0.032329 0.81198 0.22340 12.03623 0.001779 0.032771 -0.032329 7.71895 3.35341 0.05179 0.001779 -0.032771 -0.032329 10.34722 3.35341 11.81183 -0.001779 -0.032771 0.032329 7.10857 0.72071 7.34387 0.001598 0.002473 -0.026217 0.96834 0.72071 4.56808 -0.001598 0.002473 0.026217 4.05063 2.85609 16.50420 -0.001598 -0.002473 0.026217 10.19086 2.85609 19.27998 0.001598 -0.002473 -0.026217 8.16925 1.84871 7.10648 -0.045913 0.024191 -0.058283 9.89692 1.84871 4.75714 0.045913 0.024191 0.058283 2.98995 1.72810 16.74159 0.045913 -0.024191 0.058283 1.26229 1.72810 19.09092 -0.045913 -0.024191 -0.058283 3.09771 0.94301 7.19049 -0.054032 0.022880 -0.010844 4.97921 0.94301 4.72146 0.054032 0.022880 0.010844 8.06149 2.63379 16.65758 0.054032 -0.022880 0.010844 6.18000 2.63379 19.12660 -0.054032 -0.022880 -0.010844 1.86748 1.54530 6.36231 -0.037051 -0.038364 -0.067998 6.20943 1.54530 5.54965 0.037051 -0.038364 0.067998 -0.69754 2.03151 17.53409 0.037051 0.038364 0.067998 4.94977 2.03151 18.29842 -0.037051 0.038364 -0.067998 2.72821 2.32884 3.76378 -0.002513 0.002297 -0.064374 5.34870 2.32884 8.14817 0.002513 0.002297 0.064374 -1.55826 1.24797 20.13261 0.002513 -0.002297 0.064374 5.81050 1.24797 15.69990 -0.002513 -0.002297 -0.064374 7.78437 0.36545 3.66867 -0.006026 -0.081121 -0.001209 0.29254 0.36545 8.24329 0.006026 -0.081121 0.001209 3.37483 3.21135 20.17940 0.006026 0.081121 0.001209 10.86666 3.21135 15.60478 -0.006026 0.081121 -0.001209 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5209098384 eV energy without entropy= -511.5209098384 energy(sigma->0) = -511.52090984 d Force = 0.3264877E-03[-0.111E-03, 0.764E-03] d Energy = 0.1320158E-03 0.194E-03 d Force = 0.1025435E+01[ 0.102E+01, 0.103E+01] d Ewald = 0.1197873E+01-0.172E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1604945E-01 (-0.2172576E+00) number of electron 320.0000000 magnetization augmentation part 24.5197156 magnetization free energy = -0.505706314930E+03 energy without entropy= -0.505706314930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.2679160E-02 (-0.3861568E-02) number of electron 320.0000000 magnetization augmentation part 24.5154405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 0.9129 free energy = -0.505708994091E+03 energy without entropy= -0.505708994091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3690465E-03 (-0.8274178E-04) number of electron 320.0000000 magnetization augmentation part 24.5154405 magnetization free energy = -0.505708625044E+03 energy without entropy= -0.505708625044E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9085 2 -38.9085 3 -39.2198 4 -39.2198 5 -95.7378 6 -95.7378 7 -95.7378 8 -95.7378 9 -75.4195 10 -75.4195 11 -75.4195 12 -75.4195 13 -75.3498 14 -75.3498 15 -75.3498 16 -75.3498 17 -75.3138 18 -75.3138 19 -75.3138 20 -75.3138 21 -75.3981 22 -75.3981 23 -75.3981 24 -75.3981 25 -75.2680 26 -75.2680 27 -75.2680 28 -75.2680 29 -75.0930 30 -75.0930 31 -75.0930 32 -75.0930 33 -75.3245 34 -75.3245 35 -75.3245 36 -75.3245 37 -75.6783 38 -75.6783 39 -75.6783 40 -75.6783 41 -75.3379 42 -75.3379 43 -75.3379 44 -75.3379 45 -75.4145 46 -75.4145 47 -75.4145 48 -75.4145 49 -38.8415 50 -38.8415 51 -38.8415 52 -38.8415 53 -38.8284 54 -38.8284 55 -38.8284 56 -38.8284 57 -38.5785 58 -38.5785 59 -38.5785 60 -38.5785 61 -38.7639 62 -38.7639 63 -38.7639 64 -38.7639 65 -38.9669 66 -38.9669 67 -38.9669 68 -38.9669 69 -38.9334 70 -38.9335 71 -38.9334 72 -38.9335 73 -39.1204 74 -39.1204 75 -39.1204 76 -39.1204 77 -38.8574 78 -38.8574 79 -38.8574 80 -38.8574 81 -38.7358 82 -38.7358 83 -38.7358 84 -38.7358 85 -38.9649 86 -38.9647 87 -38.9649 88 -38.9647 89 -38.9761 90 -38.9762 91 -38.9761 92 -38.9762 93 -38.9206 94 -38.9206 95 -38.9206 96 -38.9206 E-fermi : -1.1733 XC(G=0): -8.3543 alpha+bet : -6.8167 Fermi energy: -1.1733446146 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1219 2.00000 2 -24.1207 2.00000 3 -24.1196 2.00000 4 -24.1184 2.00000 5 -20.5837 2.00000 6 -20.5739 2.00000 7 -20.4067 2.00000 8 -20.3604 2.00000 9 -20.2969 2.00000 10 -20.2585 2.00000 11 -20.1710 2.00000 12 -20.1705 2.00000 13 -20.1505 2.00000 14 -20.1352 2.00000 15 -20.1303 2.00000 16 -20.1206 2.00000 17 -20.0791 2.00000 18 -20.0743 2.00000 19 -20.0470 2.00000 20 -20.0042 2.00000 21 -19.9981 2.00000 22 -19.9741 2.00000 23 -19.9736 2.00000 24 -19.9304 2.00000 25 -19.9135 2.00000 26 -19.9080 2.00000 27 -19.8241 2.00000 28 -19.8110 2.00000 29 -19.7932 2.00000 30 -19.7875 2.00000 31 -19.7793 2.00000 32 -19.7621 2.00000 33 -19.7250 2.00000 34 -19.7128 2.00000 35 -19.7104 2.00000 36 -19.7056 2.00000 37 -19.6563 2.00000 38 -19.6343 2.00000 39 -19.6280 2.00000 40 -19.6058 2.00000 41 -10.0325 2.00000 42 -9.9952 2.00000 43 -9.9773 2.00000 44 -9.9380 2.00000 45 -8.7504 2.00000 46 -8.7375 2.00000 47 -8.6228 2.00000 48 -8.5998 2.00000 49 -8.5882 2.00000 50 -8.5778 2.00000 51 -8.5201 2.00000 52 -8.5158 2.00000 53 -8.3999 2.00000 54 -8.3852 2.00000 55 -8.3692 2.00000 56 -8.3207 2.00000 57 -8.2878 2.00000 58 -8.2781 2.00000 59 -8.2092 2.00000 60 -8.1516 2.00000 61 -8.0067 2.00000 62 -8.0010 2.00000 63 -7.9982 2.00000 64 -7.9418 2.00000 65 -7.8662 2.00000 66 -7.8513 2.00000 67 -7.8308 2.00000 68 -7.8150 2.00000 69 -7.2354 2.00000 70 -7.2233 2.00000 71 -7.1853 2.00000 72 -7.1845 2.00000 73 -7.0243 2.00000 74 -6.9526 2.00000 75 -6.8164 2.00000 76 -6.7128 2.00000 77 -6.5973 2.00000 78 -6.5653 2.00000 79 -6.4460 2.00000 80 -6.4399 2.00000 81 -5.9545 2.00000 82 -5.9438 2.00000 83 -5.9189 2.00000 84 -5.8883 2.00000 85 -5.4353 2.00000 86 -5.4169 2.00000 87 -5.2873 2.00000 88 -5.2630 2.00000 89 -5.0690 2.00000 90 -5.0621 2.00000 91 -4.9026 2.00000 92 -4.8328 2.00000 93 -4.7907 2.00000 94 -4.7721 2.00000 95 -4.7233 2.00000 96 -4.7201 2.00000 97 -4.6337 2.00000 98 -4.6304 2.00000 99 -4.5899 2.00000 100 -4.4663 2.00000 101 -4.4471 2.00000 102 -4.3980 2.00000 103 -4.3398 2.00000 104 -4.2974 2.00000 105 -3.8757 2.00000 106 -3.8181 2.00000 107 -3.7940 2.00000 108 -3.7807 2.00000 109 -3.7648 2.00000 110 -3.7220 2.00000 111 -3.7176 2.00000 112 -3.7119 2.00000 113 -3.6058 2.00000 114 -3.5884 2.00000 115 -3.5483 2.00000 116 -3.4929 2.00000 117 -3.4511 2.00000 118 -3.4374 2.00000 119 -3.4326 2.00000 120 -3.4200 2.00000 121 -3.3819 2.00000 122 -3.3816 2.00000 123 -3.3622 2.00000 124 -3.3550 2.00000 125 -3.0925 2.00000 126 -3.0832 2.00000 127 -3.0581 2.00000 128 -3.0567 2.00000 129 -2.8147 2.00000 130 -2.8121 2.00000 131 -2.4102 2.00000 132 -2.4037 2.00000 133 -2.3835 2.00000 134 -2.3762 2.00000 135 -2.3660 2.00000 136 -2.3578 2.00000 137 -2.2466 2.00000 138 -2.2063 2.00000 139 -2.1639 2.00000 140 -2.1593 2.00000 141 -2.1512 2.00000 142 -2.0658 2.00000 143 -2.0557 2.00000 144 -1.9966 2.00000 145 -1.8264 2.00000 146 -1.8234 2.00000 147 -1.8134 2.00000 148 -1.7910 2.00000 149 -1.7614 2.00000 150 -1.7546 2.00000 151 -1.7533 2.00000 152 -1.7401 2.00000 153 -1.7355 2.00000 154 -1.7184 2.00000 155 -1.7148 2.00000 156 -1.7106 2.00000 157 -1.6905 2.00000 158 -1.6271 2.00000 159 -1.5463 2.00000 160 -1.5262 2.00000 161 3.8892 0.00000 162 4.3218 0.00000 163 4.3689 0.00000 164 5.1969 0.00000 165 5.7639 0.00000 166 6.3927 0.00000 167 6.8229 0.00000 168 6.8987 0.00000 169 6.9166 0.00000 170 7.0914 0.00000 171 7.1249 0.00000 172 7.1669 0.00000 173 7.1937 0.00000 174 7.2398 0.00000 175 7.2898 0.00000 176 7.2980 0.00000 177 7.3958 0.00000 178 7.4314 0.00000 179 7.6040 0.00000 180 7.8054 0.00000 181 7.8316 0.00000 182 7.9148 0.00000 183 7.9615 0.00000 184 8.0042 0.00000 185 8.1607 0.00000 186 8.1838 0.00000 187 8.2736 0.00000 188 8.3558 0.00000 189 8.5372 0.00000 190 8.5555 0.00000 191 8.6052 0.00000 192 8.6851 0.00000 193 8.7140 0.00000 194 8.7378 0.00000 195 9.0154 0.00000 196 9.0170 0.00000 197 9.0395 0.00000 198 9.1847 0.00000 199 9.2096 0.00000 200 9.2292 0.00000 201 9.2535 0.00000 202 9.3836 0.00000 203 9.4194 0.00000 204 9.5418 0.00000 205 9.5792 0.00000 206 9.6118 0.00000 207 9.6505 0.00000 208 9.6601 0.00000 209 9.7959 0.00000 210 9.8188 0.00000 211 9.8318 0.00000 212 9.8408 0.00000 213 10.1659 0.00000 214 10.2405 0.00000 215 10.3401 0.00000 216 10.3471 0.00000 217 10.3581 0.00000 218 10.4491 0.00000 219 10.4624 0.00000 220 10.6011 0.00000 221 10.6766 0.00000 222 10.6783 0.00000 223 10.7209 0.00000 224 10.7929 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1162 2.00000 2 -24.1153 2.00000 3 -24.1145 2.00000 4 -24.1132 2.00000 5 -20.5586 2.00000 6 -20.5562 2.00000 7 -20.4297 2.00000 8 -20.4111 2.00000 9 -20.3251 2.00000 10 -20.3113 2.00000 11 -20.2689 2.00000 12 -20.2466 2.00000 13 -20.2047 2.00000 14 -20.1553 2.00000 15 -20.1442 2.00000 16 -20.1177 2.00000 17 -20.1012 2.00000 18 -20.0732 2.00000 19 -20.0564 2.00000 20 -20.0351 2.00000 21 -20.0192 2.00000 22 -20.0006 2.00000 23 -19.9859 2.00000 24 -19.9207 2.00000 25 -19.9126 2.00000 26 -19.8930 2.00000 27 -19.8624 2.00000 28 -19.8539 2.00000 29 -19.7780 2.00000 30 -19.7642 2.00000 31 -19.7447 2.00000 32 -19.7335 2.00000 33 -19.7135 2.00000 34 -19.6897 2.00000 35 -19.6747 2.00000 36 -19.6626 2.00000 37 -19.5907 2.00000 38 -19.5541 2.00000 39 -19.5261 2.00000 40 -19.5015 2.00000 41 -10.2399 2.00000 42 -10.1906 2.00000 43 -10.1585 2.00000 44 -10.1001 2.00000 45 -8.7264 2.00000 46 -8.7060 2.00000 47 -8.5961 2.00000 48 -8.5671 2.00000 49 -8.5190 2.00000 50 -8.4524 2.00000 51 -8.4161 2.00000 52 -8.3679 2.00000 53 -8.3372 2.00000 54 -8.3216 2.00000 55 -8.2873 2.00000 56 -8.2642 2.00000 57 -8.1996 2.00000 58 -8.1915 2.00000 59 -8.1738 2.00000 60 -8.1034 2.00000 61 -8.0906 2.00000 62 -8.0600 2.00000 63 -8.0244 2.00000 64 -7.9514 2.00000 65 -7.9419 2.00000 66 -7.8762 2.00000 67 -7.7955 2.00000 68 -7.7093 2.00000 69 -7.1168 2.00000 70 -7.0980 2.00000 71 -6.9762 2.00000 72 -6.9614 2.00000 73 -6.8801 2.00000 74 -6.8613 2.00000 75 -6.7843 2.00000 76 -6.7726 2.00000 77 -6.6196 2.00000 78 -6.5865 2.00000 79 -6.5026 2.00000 80 -6.4970 2.00000 81 -6.1501 2.00000 82 -6.1468 2.00000 83 -5.9754 2.00000 84 -5.9672 2.00000 85 -5.3963 2.00000 86 -5.3844 2.00000 87 -5.2308 2.00000 88 -5.1127 2.00000 89 -5.0467 2.00000 90 -5.0179 2.00000 91 -4.9629 2.00000 92 -4.9421 2.00000 93 -4.8895 2.00000 94 -4.8047 2.00000 95 -4.6974 2.00000 96 -4.6748 2.00000 97 -4.6626 2.00000 98 -4.6084 2.00000 99 -4.5956 2.00000 100 -4.5516 2.00000 101 -4.4911 2.00000 102 -4.4392 2.00000 103 -4.4214 2.00000 104 -4.3826 2.00000 105 -3.9953 2.00000 106 -3.9707 2.00000 107 -3.8771 2.00000 108 -3.8474 2.00000 109 -3.8247 2.00000 110 -3.7830 2.00000 111 -3.7356 2.00000 112 -3.7226 2.00000 113 -3.6615 2.00000 114 -3.5698 2.00000 115 -3.5607 2.00000 116 -3.5259 2.00000 117 -3.5005 2.00000 118 -3.4709 2.00000 119 -3.4427 2.00000 120 -3.4204 2.00000 121 -3.4065 2.00000 122 -3.3819 2.00000 123 -3.3485 2.00000 124 -3.3214 2.00000 125 -3.1225 2.00000 126 -3.1181 2.00000 127 -2.8743 2.00000 128 -2.8621 2.00000 129 -2.7176 2.00000 130 -2.7077 2.00000 131 -2.4801 2.00000 132 -2.4449 2.00000 133 -2.4384 2.00000 134 -2.3943 2.00000 135 -2.3473 2.00000 136 -2.3143 2.00000 137 -2.2963 2.00000 138 -2.2681 2.00000 139 -2.2453 2.00000 140 -2.1842 2.00000 141 -2.1312 2.00000 142 -2.1249 2.00000 143 -2.0487 2.00000 144 -2.0100 2.00000 145 -1.9223 2.00000 146 -1.8876 2.00000 147 -1.8377 2.00000 148 -1.8239 2.00000 149 -1.7823 2.00000 150 -1.7745 2.00000 151 -1.7592 2.00000 152 -1.7442 2.00000 153 -1.7338 2.00000 154 -1.7170 2.00000 155 -1.7087 2.00000 156 -1.6759 2.00000 157 -1.6352 2.00000 158 -1.6213 2.00000 159 -1.5802 2.00000 160 -1.4809 2.00000 161 4.6997 0.00000 162 4.9613 0.00000 163 5.1457 0.00000 164 5.7097 0.00000 165 6.1717 0.00000 166 6.3410 0.00000 167 6.4971 0.00000 168 6.5126 0.00000 169 6.8678 0.00000 170 6.8743 0.00000 171 6.9324 0.00000 172 7.0110 0.00000 173 7.1419 0.00000 174 7.2185 0.00000 175 7.3386 0.00000 176 7.3895 0.00000 177 7.4498 0.00000 178 7.4885 0.00000 179 7.5547 0.00000 180 7.6049 0.00000 181 7.6495 0.00000 182 7.6865 0.00000 183 7.8455 0.00000 184 7.9357 0.00000 185 7.9682 0.00000 186 8.0201 0.00000 187 8.0570 0.00000 188 8.1026 0.00000 189 8.2352 0.00000 190 8.3146 0.00000 191 8.3636 0.00000 192 8.4464 0.00000 193 8.5044 0.00000 194 8.6239 0.00000 195 8.7622 0.00000 196 8.8606 0.00000 197 8.9152 0.00000 198 8.9790 0.00000 199 9.0712 0.00000 200 9.1455 0.00000 201 9.3276 0.00000 202 9.3855 0.00000 203 9.4052 0.00000 204 9.4324 0.00000 205 9.5555 0.00000 206 9.6579 0.00000 207 9.7146 0.00000 208 9.7768 0.00000 209 9.8824 0.00000 210 9.9747 0.00000 211 10.0709 0.00000 212 10.1829 0.00000 213 10.2162 0.00000 214 10.2991 0.00000 215 10.3473 0.00000 216 10.3984 0.00000 217 10.4737 0.00000 218 10.5149 0.00000 219 10.5986 0.00000 220 10.6440 0.00000 221 10.6847 0.00000 222 10.7227 0.00000 223 10.7819 0.00000 224 10.8890 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1142 2.00000 2 -24.1133 2.00000 3 -24.1127 2.00000 4 -24.1118 2.00000 5 -20.5393 2.00000 6 -20.5361 2.00000 7 -20.4480 2.00000 8 -20.4442 2.00000 9 -20.3432 2.00000 10 -20.3292 2.00000 11 -20.2862 2.00000 12 -20.2680 2.00000 13 -20.1895 2.00000 14 -20.1801 2.00000 15 -20.1672 2.00000 16 -20.1236 2.00000 17 -20.0788 2.00000 18 -20.0656 2.00000 19 -20.0632 2.00000 20 -20.0617 2.00000 21 -20.0422 2.00000 22 -20.0186 2.00000 23 -19.9674 2.00000 24 -19.9666 2.00000 25 -19.9128 2.00000 26 -19.8854 2.00000 27 -19.8354 2.00000 28 -19.8236 2.00000 29 -19.7804 2.00000 30 -19.7544 2.00000 31 -19.7210 2.00000 32 -19.7114 2.00000 33 -19.7100 2.00000 34 -19.6904 2.00000 35 -19.6857 2.00000 36 -19.6825 2.00000 37 -19.5213 2.00000 38 -19.5202 2.00000 39 -19.5087 2.00000 40 -19.5081 2.00000 41 -10.2552 2.00000 42 -10.2510 2.00000 43 -10.1994 2.00000 44 -10.1944 2.00000 45 -8.7085 2.00000 46 -8.6573 2.00000 47 -8.6159 2.00000 48 -8.5103 2.00000 49 -8.5068 2.00000 50 -8.4631 2.00000 51 -8.4492 2.00000 52 -8.3962 2.00000 53 -8.3741 2.00000 54 -8.3537 2.00000 55 -8.2892 2.00000 56 -8.2434 2.00000 57 -8.2030 2.00000 58 -8.1768 2.00000 59 -8.1675 2.00000 60 -8.1439 2.00000 61 -8.0770 2.00000 62 -8.0613 2.00000 63 -8.0035 2.00000 64 -7.9554 2.00000 65 -7.7189 2.00000 66 -7.7184 2.00000 67 -7.6442 2.00000 68 -7.6431 2.00000 69 -7.1983 2.00000 70 -7.1863 2.00000 71 -7.0942 2.00000 72 -7.0653 2.00000 73 -6.7872 2.00000 74 -6.7713 2.00000 75 -6.7497 2.00000 76 -6.6914 2.00000 77 -6.6703 2.00000 78 -6.5699 2.00000 79 -6.4766 2.00000 80 -6.4423 2.00000 81 -6.1900 2.00000 82 -6.1891 2.00000 83 -5.9968 2.00000 84 -5.9929 2.00000 85 -5.3703 2.00000 86 -5.3649 2.00000 87 -5.2361 2.00000 88 -5.2220 2.00000 89 -5.0398 2.00000 90 -5.0196 2.00000 91 -5.0093 2.00000 92 -4.8987 2.00000 93 -4.8831 2.00000 94 -4.8712 2.00000 95 -4.7817 2.00000 96 -4.6929 2.00000 97 -4.6252 2.00000 98 -4.5850 2.00000 99 -4.5608 2.00000 100 -4.5165 2.00000 101 -4.4922 2.00000 102 -4.4895 2.00000 103 -4.3643 2.00000 104 -4.3569 2.00000 105 -4.0677 2.00000 106 -4.0107 2.00000 107 -3.9537 2.00000 108 -3.8482 2.00000 109 -3.8354 2.00000 110 -3.8133 2.00000 111 -3.7694 2.00000 112 -3.7439 2.00000 113 -3.7146 2.00000 114 -3.6188 2.00000 115 -3.5732 2.00000 116 -3.5179 2.00000 117 -3.5027 2.00000 118 -3.4548 2.00000 119 -3.4266 2.00000 120 -3.4120 2.00000 121 -3.4014 2.00000 122 -3.3687 2.00000 123 -3.3332 2.00000 124 -3.3187 2.00000 125 -3.0589 2.00000 126 -3.0464 2.00000 127 -2.9148 2.00000 128 -2.8987 2.00000 129 -2.6899 2.00000 130 -2.6887 2.00000 131 -2.4964 2.00000 132 -2.4756 2.00000 133 -2.4457 2.00000 134 -2.4278 2.00000 135 -2.3063 2.00000 136 -2.2987 2.00000 137 -2.2960 2.00000 138 -2.2693 2.00000 139 -2.1876 2.00000 140 -2.1814 2.00000 141 -2.1300 2.00000 142 -2.1286 2.00000 143 -2.0678 2.00000 144 -2.0299 2.00000 145 -1.9715 2.00000 146 -1.9518 2.00000 147 -1.8809 2.00000 148 -1.8162 2.00000 149 -1.8060 2.00000 150 -1.7819 2.00000 151 -1.7613 2.00000 152 -1.7478 2.00000 153 -1.7344 2.00000 154 -1.7048 2.00000 155 -1.6952 2.00000 156 -1.6651 2.00000 157 -1.6087 2.00000 158 -1.5867 2.00000 159 -1.5433 2.00000 160 -1.5352 2.00000 161 5.0323 0.00000 162 5.3526 0.00000 163 5.3811 0.00000 164 6.0353 0.00000 165 6.3275 0.00000 166 6.4496 0.00000 167 6.5865 0.00000 168 6.5986 0.00000 169 6.8281 0.00000 170 6.8934 0.00000 171 6.9213 0.00000 172 6.9949 0.00000 173 6.9977 0.00000 174 7.0266 0.00000 175 7.1721 0.00000 176 7.2383 0.00000 177 7.3441 0.00000 178 7.3556 0.00000 179 7.4473 0.00000 180 7.4826 0.00000 181 7.6196 0.00000 182 7.6327 0.00000 183 7.6686 0.00000 184 7.7693 0.00000 185 7.8128 0.00000 186 7.8603 0.00000 187 7.8721 0.00000 188 7.9443 0.00000 189 7.9822 0.00000 190 8.0790 0.00000 191 8.3482 0.00000 192 8.3891 0.00000 193 8.5408 0.00000 194 8.5464 0.00000 195 8.6870 0.00000 196 8.7365 0.00000 197 8.8168 0.00000 198 8.9818 0.00000 199 9.0443 0.00000 200 9.3328 0.00000 201 9.4794 0.00000 202 9.5041 0.00000 203 9.5681 0.00000 204 9.5953 0.00000 205 9.6983 0.00000 206 9.7448 0.00000 207 9.9274 0.00000 208 9.9430 0.00000 209 10.0016 0.00000 210 10.0926 0.00000 211 10.1052 0.00000 212 10.2375 0.00000 213 10.2965 0.00000 214 10.2966 0.00000 215 10.3678 0.00000 216 10.3759 0.00000 217 10.5581 0.00000 218 10.6140 0.00000 219 10.6388 0.00000 220 10.6543 0.00000 221 10.7083 0.00000 222 10.7632 0.00000 223 10.8075 0.00000 224 10.8563 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1181 2.00000 2 -24.1173 2.00000 3 -24.1160 2.00000 4 -24.1151 2.00000 5 -20.5662 2.00000 6 -20.5640 2.00000 7 -20.4107 2.00000 8 -20.3924 2.00000 9 -20.3259 2.00000 10 -20.2902 2.00000 11 -20.2254 2.00000 12 -20.2113 2.00000 13 -20.2048 2.00000 14 -20.1485 2.00000 15 -20.1295 2.00000 16 -20.1230 2.00000 17 -20.0846 2.00000 18 -20.0602 2.00000 19 -20.0571 2.00000 20 -20.0229 2.00000 21 -20.0205 2.00000 22 -19.9767 2.00000 23 -19.9681 2.00000 24 -19.9383 2.00000 25 -19.9114 2.00000 26 -19.9090 2.00000 27 -19.8609 2.00000 28 -19.8534 2.00000 29 -19.7888 2.00000 30 -19.7834 2.00000 31 -19.7585 2.00000 32 -19.7303 2.00000 33 -19.7259 2.00000 34 -19.6989 2.00000 35 -19.6894 2.00000 36 -19.6748 2.00000 37 -19.6042 2.00000 38 -19.5826 2.00000 39 -19.5660 2.00000 40 -19.5322 2.00000 41 -10.1554 2.00000 42 -10.1067 2.00000 43 -10.0852 2.00000 44 -10.0305 2.00000 45 -8.7287 2.00000 46 -8.7153 2.00000 47 -8.5951 2.00000 48 -8.5903 2.00000 49 -8.5389 2.00000 50 -8.5008 2.00000 51 -8.4482 2.00000 52 -8.4415 2.00000 53 -8.3582 2.00000 54 -8.3545 2.00000 55 -8.3270 2.00000 56 -8.2610 2.00000 57 -8.2209 2.00000 58 -8.2033 2.00000 59 -8.1894 2.00000 60 -8.1325 2.00000 61 -8.0740 2.00000 62 -8.0378 2.00000 63 -7.9679 2.00000 64 -7.9437 2.00000 65 -7.8919 2.00000 66 -7.8329 2.00000 67 -7.8251 2.00000 68 -7.7978 2.00000 69 -7.2267 2.00000 70 -7.1547 2.00000 71 -7.0406 2.00000 72 -6.9875 2.00000 73 -6.9680 2.00000 74 -6.9182 2.00000 75 -6.7835 2.00000 76 -6.7080 2.00000 77 -6.6484 2.00000 78 -6.6305 2.00000 79 -6.5560 2.00000 80 -6.5125 2.00000 81 -6.0571 2.00000 82 -6.0469 2.00000 83 -5.9463 2.00000 84 -5.9322 2.00000 85 -5.3920 2.00000 86 -5.3596 2.00000 87 -5.1799 2.00000 88 -5.1715 2.00000 89 -5.1204 2.00000 90 -5.0465 2.00000 91 -4.9333 2.00000 92 -4.9019 2.00000 93 -4.8385 2.00000 94 -4.8247 2.00000 95 -4.7473 2.00000 96 -4.7338 2.00000 97 -4.7105 2.00000 98 -4.6170 2.00000 99 -4.5704 2.00000 100 -4.5421 2.00000 101 -4.4852 2.00000 102 -4.4783 2.00000 103 -4.3531 2.00000 104 -4.3389 2.00000 105 -3.9147 2.00000 106 -3.8634 2.00000 107 -3.8323 2.00000 108 -3.7960 2.00000 109 -3.7853 2.00000 110 -3.7473 2.00000 111 -3.7151 2.00000 112 -3.7015 2.00000 113 -3.6371 2.00000 114 -3.6105 2.00000 115 -3.5480 2.00000 116 -3.4980 2.00000 117 -3.4749 2.00000 118 -3.4499 2.00000 119 -3.4373 2.00000 120 -3.4194 2.00000 121 -3.3969 2.00000 122 -3.3878 2.00000 123 -3.3499 2.00000 124 -3.3415 2.00000 125 -3.1205 2.00000 126 -3.1142 2.00000 127 -2.9290 2.00000 128 -2.9211 2.00000 129 -2.7506 2.00000 130 -2.7408 2.00000 131 -2.4511 2.00000 132 -2.4324 2.00000 133 -2.4015 2.00000 134 -2.3775 2.00000 135 -2.3699 2.00000 136 -2.3242 2.00000 137 -2.2949 2.00000 138 -2.2542 2.00000 139 -2.2298 2.00000 140 -2.1792 2.00000 141 -2.1234 2.00000 142 -2.1079 2.00000 143 -2.0360 2.00000 144 -2.0124 2.00000 145 -1.8964 2.00000 146 -1.8462 2.00000 147 -1.8267 2.00000 148 -1.8059 2.00000 149 -1.7757 2.00000 150 -1.7657 2.00000 151 -1.7515 2.00000 152 -1.7415 2.00000 153 -1.7329 2.00000 154 -1.7119 2.00000 155 -1.6953 2.00000 156 -1.6780 2.00000 157 -1.6726 2.00000 158 -1.6428 2.00000 159 -1.5753 2.00000 160 -1.5073 2.00000 161 4.3325 0.00000 162 4.6199 0.00000 163 4.8298 0.00000 164 5.4327 0.00000 165 5.9941 0.00000 166 6.4221 0.00000 167 6.6872 0.00000 168 6.7883 0.00000 169 6.9275 0.00000 170 6.9390 0.00000 171 7.0577 0.00000 172 7.1040 0.00000 173 7.1704 0.00000 174 7.2524 0.00000 175 7.2922 0.00000 176 7.3257 0.00000 177 7.3606 0.00000 178 7.4281 0.00000 179 7.6060 0.00000 180 7.6649 0.00000 181 7.8075 0.00000 182 7.8238 0.00000 183 7.9278 0.00000 184 7.9454 0.00000 185 8.0097 0.00000 186 8.0468 0.00000 187 8.1315 0.00000 188 8.2629 0.00000 189 8.3192 0.00000 190 8.4120 0.00000 191 8.4564 0.00000 192 8.5174 0.00000 193 8.6069 0.00000 194 8.7369 0.00000 195 8.7724 0.00000 196 8.8320 0.00000 197 8.8583 0.00000 198 8.9550 0.00000 199 9.0374 0.00000 200 9.1850 0.00000 201 9.2677 0.00000 202 9.3060 0.00000 203 9.3919 0.00000 204 9.4801 0.00000 205 9.5014 0.00000 206 9.6472 0.00000 207 9.6797 0.00000 208 9.7619 0.00000 209 9.8148 0.00000 210 9.9029 0.00000 211 10.0255 0.00000 212 10.0741 0.00000 213 10.2130 0.00000 214 10.2536 0.00000 215 10.3197 0.00000 216 10.3602 0.00000 217 10.4956 0.00000 218 10.5249 0.00000 219 10.5535 0.00000 220 10.6027 0.00000 221 10.6511 0.00000 222 10.6783 0.00000 223 10.7905 0.00000 224 10.8765 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1130 2.00000 2 -24.1126 2.00000 3 -24.1114 2.00000 4 -24.1107 2.00000 5 -20.5470 2.00000 6 -20.5469 2.00000 7 -20.4511 2.00000 8 -20.4483 2.00000 9 -20.3122 2.00000 10 -20.2920 2.00000 11 -20.2639 2.00000 12 -20.2387 2.00000 13 -20.2193 2.00000 14 -20.1826 2.00000 15 -20.1564 2.00000 16 -20.1419 2.00000 17 -20.0976 2.00000 18 -20.0755 2.00000 19 -20.0576 2.00000 20 -20.0366 2.00000 21 -20.0200 2.00000 22 -19.9917 2.00000 23 -19.9844 2.00000 24 -19.9625 2.00000 25 -19.9435 2.00000 26 -19.9171 2.00000 27 -19.8923 2.00000 28 -19.8618 2.00000 29 -19.7741 2.00000 30 -19.7668 2.00000 31 -19.7502 2.00000 32 -19.7217 2.00000 33 -19.7051 2.00000 34 -19.6819 2.00000 35 -19.6795 2.00000 36 -19.6566 2.00000 37 -19.5263 2.00000 38 -19.5106 2.00000 39 -19.5033 2.00000 40 -19.4741 2.00000 41 -10.2662 2.00000 42 -10.2143 2.00000 43 -10.1775 2.00000 44 -10.1206 2.00000 45 -8.6796 2.00000 46 -8.6511 2.00000 47 -8.5947 2.00000 48 -8.5266 2.00000 49 -8.5209 2.00000 50 -8.4853 2.00000 51 -8.4660 2.00000 52 -8.3963 2.00000 53 -8.3601 2.00000 54 -8.3177 2.00000 55 -8.2979 2.00000 56 -8.2326 2.00000 57 -8.2092 2.00000 58 -8.1366 2.00000 59 -8.1247 2.00000 60 -8.0854 2.00000 61 -8.0664 2.00000 62 -8.0206 2.00000 63 -7.9608 2.00000 64 -7.9151 2.00000 65 -7.7692 2.00000 66 -7.7247 2.00000 67 -7.6915 2.00000 68 -7.6731 2.00000 69 -7.1939 2.00000 70 -7.1044 2.00000 71 -7.0595 2.00000 72 -7.0377 2.00000 73 -6.9797 2.00000 74 -6.9581 2.00000 75 -6.8050 2.00000 76 -6.7934 2.00000 77 -6.6113 2.00000 78 -6.5860 2.00000 79 -6.5421 2.00000 80 -6.4845 2.00000 81 -6.1210 2.00000 82 -6.1147 2.00000 83 -5.9774 2.00000 84 -5.9587 2.00000 85 -5.3538 2.00000 86 -5.3377 2.00000 87 -5.2187 2.00000 88 -5.1423 2.00000 89 -5.1108 2.00000 90 -5.0615 2.00000 91 -4.9959 2.00000 92 -4.9807 2.00000 93 -4.9429 2.00000 94 -4.9098 2.00000 95 -4.8987 2.00000 96 -4.8075 2.00000 97 -4.7621 2.00000 98 -4.7264 2.00000 99 -4.6603 2.00000 100 -4.6231 2.00000 101 -4.4729 2.00000 102 -4.4230 2.00000 103 -4.3479 2.00000 104 -4.3339 2.00000 105 -3.9091 2.00000 106 -3.8965 2.00000 107 -3.8716 2.00000 108 -3.8410 2.00000 109 -3.8157 2.00000 110 -3.7447 2.00000 111 -3.7367 2.00000 112 -3.6894 2.00000 113 -3.6752 2.00000 114 -3.5551 2.00000 115 -3.5411 2.00000 116 -3.4932 2.00000 117 -3.4741 2.00000 118 -3.4696 2.00000 119 -3.4422 2.00000 120 -3.4300 2.00000 121 -3.3730 2.00000 122 -3.3704 2.00000 123 -3.3291 2.00000 124 -3.3226 2.00000 125 -3.0847 2.00000 126 -3.0818 2.00000 127 -2.8197 2.00000 128 -2.8117 2.00000 129 -2.6484 2.00000 130 -2.6143 2.00000 131 -2.5252 2.00000 132 -2.4917 2.00000 133 -2.4732 2.00000 134 -2.3948 2.00000 135 -2.3710 2.00000 136 -2.3355 2.00000 137 -2.3011 2.00000 138 -2.2903 2.00000 139 -2.2628 2.00000 140 -2.2432 2.00000 141 -2.1651 2.00000 142 -2.1240 2.00000 143 -2.0408 2.00000 144 -2.0134 2.00000 145 -1.9594 2.00000 146 -1.8909 2.00000 147 -1.8345 2.00000 148 -1.8152 2.00000 149 -1.7895 2.00000 150 -1.7829 2.00000 151 -1.7384 2.00000 152 -1.7235 2.00000 153 -1.7099 2.00000 154 -1.6997 2.00000 155 -1.6849 2.00000 156 -1.6726 2.00000 157 -1.6464 2.00000 158 -1.6334 2.00000 159 -1.6160 2.00000 160 -1.5294 2.00000 161 5.0856 0.00000 162 5.2213 0.00000 163 5.5232 0.00000 164 5.8319 0.00000 165 6.3392 0.00000 166 6.4190 0.00000 167 6.5087 0.00000 168 6.6545 0.00000 169 6.7713 0.00000 170 6.7984 0.00000 171 6.9449 0.00000 172 7.0335 0.00000 173 7.1098 0.00000 174 7.1826 0.00000 175 7.2199 0.00000 176 7.3061 0.00000 177 7.3940 0.00000 178 7.4105 0.00000 179 7.4388 0.00000 180 7.5492 0.00000 181 7.5923 0.00000 182 7.6062 0.00000 183 7.7135 0.00000 184 7.7623 0.00000 185 7.8178 0.00000 186 7.8546 0.00000 187 7.9095 0.00000 188 8.0140 0.00000 189 8.1053 0.00000 190 8.1869 0.00000 191 8.2292 0.00000 192 8.3025 0.00000 193 8.4212 0.00000 194 8.5435 0.00000 195 8.5857 0.00000 196 8.6803 0.00000 197 8.7731 0.00000 198 8.8718 0.00000 199 8.8926 0.00000 200 8.9311 0.00000 201 9.2048 0.00000 202 9.2881 0.00000 203 9.3183 0.00000 204 9.5446 0.00000 205 9.6634 0.00000 206 9.7020 0.00000 207 9.7874 0.00000 208 9.7942 0.00000 209 9.9570 0.00000 210 10.0160 0.00000 211 10.0883 0.00000 212 10.1395 0.00000 213 10.2302 0.00000 214 10.3382 0.00000 215 10.3830 0.00000 216 10.4264 0.00000 217 10.5210 0.00000 218 10.5453 0.00000 219 10.6185 0.00000 220 10.6283 0.00000 221 10.7407 0.00000 222 10.8446 0.00000 223 10.8776 0.00000 224 10.9192 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1102 2.00000 2 -24.1095 2.00000 3 -24.1090 2.00000 4 -24.1083 2.00000 5 -20.5270 2.00000 6 -20.5256 2.00000 7 -20.5006 2.00000 8 -20.4992 2.00000 9 -20.2858 2.00000 10 -20.2592 2.00000 11 -20.2356 2.00000 12 -20.2304 2.00000 13 -20.2055 2.00000 14 -20.1927 2.00000 15 -20.1880 2.00000 16 -20.1705 2.00000 17 -20.1277 2.00000 18 -20.0992 2.00000 19 -20.0538 2.00000 20 -20.0411 2.00000 21 -20.0321 2.00000 22 -20.0247 2.00000 23 -20.0131 2.00000 24 -19.9951 2.00000 25 -19.9586 2.00000 26 -19.9192 2.00000 27 -19.8675 2.00000 28 -19.8504 2.00000 29 -19.8013 2.00000 30 -19.7784 2.00000 31 -19.7345 2.00000 32 -19.7072 2.00000 33 -19.6892 2.00000 34 -19.6889 2.00000 35 -19.6593 2.00000 36 -19.6478 2.00000 37 -19.4890 2.00000 38 -19.4833 2.00000 39 -19.4606 2.00000 40 -19.4565 2.00000 41 -10.3002 2.00000 42 -10.2734 2.00000 43 -10.1910 2.00000 44 -10.1602 2.00000 45 -8.6176 2.00000 46 -8.6138 2.00000 47 -8.6118 2.00000 48 -8.6025 2.00000 49 -8.4547 2.00000 50 -8.4474 2.00000 51 -8.4077 2.00000 52 -8.3715 2.00000 53 -8.3353 2.00000 54 -8.3064 2.00000 55 -8.2503 2.00000 56 -8.2479 2.00000 57 -8.2031 2.00000 58 -8.1943 2.00000 59 -8.0871 2.00000 60 -8.0820 2.00000 61 -8.0676 2.00000 62 -7.9733 2.00000 63 -7.8710 2.00000 64 -7.8593 2.00000 65 -7.7408 2.00000 66 -7.6873 2.00000 67 -7.5726 2.00000 68 -7.5594 2.00000 69 -7.2012 2.00000 70 -7.1832 2.00000 71 -7.1813 2.00000 72 -7.1165 2.00000 73 -7.0968 2.00000 74 -7.0411 2.00000 75 -6.8593 2.00000 76 -6.8478 2.00000 77 -6.5315 2.00000 78 -6.5068 2.00000 79 -6.4261 2.00000 80 -6.4114 2.00000 81 -6.1138 2.00000 82 -6.0928 2.00000 83 -5.9690 2.00000 84 -5.9680 2.00000 85 -5.3420 2.00000 86 -5.3226 2.00000 87 -5.2290 2.00000 88 -5.2251 2.00000 89 -5.1283 2.00000 90 -5.1204 2.00000 91 -5.1005 2.00000 92 -5.0061 2.00000 93 -4.9847 2.00000 94 -4.9832 2.00000 95 -4.9327 2.00000 96 -4.8960 2.00000 97 -4.8918 2.00000 98 -4.7865 2.00000 99 -4.7142 2.00000 100 -4.6593 2.00000 101 -4.5261 2.00000 102 -4.3511 2.00000 103 -4.3414 2.00000 104 -4.2683 2.00000 105 -3.9759 2.00000 106 -3.9219 2.00000 107 -3.8968 2.00000 108 -3.8401 2.00000 109 -3.7638 2.00000 110 -3.7294 2.00000 111 -3.6837 2.00000 112 -3.6686 2.00000 113 -3.5572 2.00000 114 -3.5384 2.00000 115 -3.5052 2.00000 116 -3.4869 2.00000 117 -3.4821 2.00000 118 -3.4690 2.00000 119 -3.4597 2.00000 120 -3.4582 2.00000 121 -3.3678 2.00000 122 -3.3478 2.00000 123 -3.3276 2.00000 124 -3.3241 2.00000 125 -3.0605 2.00000 126 -3.0599 2.00000 127 -2.7628 2.00000 128 -2.7594 2.00000 129 -2.5841 2.00000 130 -2.5538 2.00000 131 -2.5453 2.00000 132 -2.4995 2.00000 133 -2.4824 2.00000 134 -2.4252 2.00000 135 -2.4047 2.00000 136 -2.3504 2.00000 137 -2.3150 2.00000 138 -2.3038 2.00000 139 -2.2777 2.00000 140 -2.2554 2.00000 141 -2.2127 2.00000 142 -2.2020 2.00000 143 -2.0382 2.00000 144 -1.9851 2.00000 145 -1.9670 2.00000 146 -1.9148 2.00000 147 -1.8381 2.00000 148 -1.8176 2.00000 149 -1.8053 2.00000 150 -1.7545 2.00000 151 -1.7498 2.00000 152 -1.7248 2.00000 153 -1.7210 2.00000 154 -1.6846 2.00000 155 -1.6837 2.00000 156 -1.6740 2.00000 157 -1.6468 2.00000 158 -1.6203 2.00000 159 -1.5929 2.00000 160 -1.5819 2.00000 161 5.8529 0.00000 162 5.8539 0.00000 163 6.0284 0.00000 164 6.0515 0.00000 165 6.2409 0.00000 166 6.2922 0.00000 167 6.3839 0.00000 168 6.5985 0.00000 169 6.6198 0.00000 170 6.7839 0.00000 171 6.8787 0.00000 172 6.9215 0.00000 173 7.0328 0.00000 174 7.0916 0.00000 175 7.1821 0.00000 176 7.2347 0.00000 177 7.3258 0.00000 178 7.4118 0.00000 179 7.4389 0.00000 180 7.4674 0.00000 181 7.4955 0.00000 182 7.5642 0.00000 183 7.5724 0.00000 184 7.6491 0.00000 185 7.7470 0.00000 186 7.7635 0.00000 187 7.8080 0.00000 188 7.8143 0.00000 189 7.8732 0.00000 190 8.0162 0.00000 191 8.0385 0.00000 192 8.1814 0.00000 193 8.2608 0.00000 194 8.4450 0.00000 195 8.4764 0.00000 196 8.4998 0.00000 197 8.6099 0.00000 198 8.7083 0.00000 199 8.7719 0.00000 200 8.8769 0.00000 201 8.9667 0.00000 202 9.2897 0.00000 203 9.2931 0.00000 204 9.5880 0.00000 205 9.6571 0.00000 206 9.6797 0.00000 207 9.9817 0.00000 208 9.9935 0.00000 209 10.0273 0.00000 210 10.0661 0.00000 211 10.1078 0.00000 212 10.1741 0.00000 213 10.3214 0.00000 214 10.3632 0.00000 215 10.4956 0.00000 216 10.5109 0.00000 217 10.6342 0.00000 218 10.7457 0.00000 219 10.7701 0.00000 220 10.8489 0.00000 221 10.8720 0.00000 222 10.9703 0.00000 223 11.0198 0.00000 224 11.1406 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1132 2.00000 2 -24.1126 2.00000 3 -24.1118 2.00000 4 -24.1106 2.00000 5 -20.5475 2.00000 6 -20.5454 2.00000 7 -20.4525 2.00000 8 -20.4438 2.00000 9 -20.3161 2.00000 10 -20.3029 2.00000 11 -20.2883 2.00000 12 -20.2633 2.00000 13 -20.2326 2.00000 14 -20.1871 2.00000 15 -20.1510 2.00000 16 -20.1274 2.00000 17 -20.1024 2.00000 18 -20.0883 2.00000 19 -20.0490 2.00000 20 -20.0346 2.00000 21 -20.0178 2.00000 22 -20.0103 2.00000 23 -19.9774 2.00000 24 -19.9511 2.00000 25 -19.9236 2.00000 26 -19.9123 2.00000 27 -19.8769 2.00000 28 -19.8488 2.00000 29 -19.7820 2.00000 30 -19.7526 2.00000 31 -19.7364 2.00000 32 -19.7288 2.00000 33 -19.6993 2.00000 34 -19.6858 2.00000 35 -19.6726 2.00000 36 -19.6559 2.00000 37 -19.5316 2.00000 38 -19.5210 2.00000 39 -19.4899 2.00000 40 -19.4711 2.00000 41 -10.2991 2.00000 42 -10.2338 2.00000 43 -10.2198 2.00000 44 -10.1478 2.00000 45 -8.6996 2.00000 46 -8.6571 2.00000 47 -8.6171 2.00000 48 -8.5336 2.00000 49 -8.4931 2.00000 50 -8.4626 2.00000 51 -8.4220 2.00000 52 -8.3872 2.00000 53 -8.3561 2.00000 54 -8.3278 2.00000 55 -8.3021 2.00000 56 -8.2210 2.00000 57 -8.1997 2.00000 58 -8.1772 2.00000 59 -8.1246 2.00000 60 -8.0884 2.00000 61 -8.0761 2.00000 62 -8.0440 2.00000 63 -8.0012 2.00000 64 -7.9726 2.00000 65 -7.8213 2.00000 66 -7.7967 2.00000 67 -7.6575 2.00000 68 -7.5882 2.00000 69 -7.1427 2.00000 70 -7.0696 2.00000 71 -7.0036 2.00000 72 -6.9261 2.00000 73 -6.9103 2.00000 74 -6.8721 2.00000 75 -6.8446 2.00000 76 -6.7481 2.00000 77 -6.6562 2.00000 78 -6.5666 2.00000 79 -6.5229 2.00000 80 -6.4481 2.00000 81 -6.1782 2.00000 82 -6.1738 2.00000 83 -5.9997 2.00000 84 -5.9886 2.00000 85 -5.3906 2.00000 86 -5.3646 2.00000 87 -5.2621 2.00000 88 -5.1392 2.00000 89 -5.0870 2.00000 90 -5.0412 2.00000 91 -4.9882 2.00000 92 -4.9686 2.00000 93 -4.8989 2.00000 94 -4.8369 2.00000 95 -4.7928 2.00000 96 -4.7735 2.00000 97 -4.7213 2.00000 98 -4.6590 2.00000 99 -4.6126 2.00000 100 -4.5829 2.00000 101 -4.4483 2.00000 102 -4.4380 2.00000 103 -4.4052 2.00000 104 -4.3533 2.00000 105 -3.9734 2.00000 106 -3.9672 2.00000 107 -3.9055 2.00000 108 -3.8805 2.00000 109 -3.8191 2.00000 110 -3.8006 2.00000 111 -3.7702 2.00000 112 -3.7567 2.00000 113 -3.7008 2.00000 114 -3.5715 2.00000 115 -3.5564 2.00000 116 -3.4993 2.00000 117 -3.4920 2.00000 118 -3.4743 2.00000 119 -3.4333 2.00000 120 -3.4141 2.00000 121 -3.3833 2.00000 122 -3.3607 2.00000 123 -3.3336 2.00000 124 -3.3269 2.00000 125 -3.1002 2.00000 126 -3.0893 2.00000 127 -2.8018 2.00000 128 -2.7944 2.00000 129 -2.6872 2.00000 130 -2.5985 2.00000 131 -2.5604 2.00000 132 -2.5040 2.00000 133 -2.4801 2.00000 134 -2.3574 2.00000 135 -2.3421 2.00000 136 -2.3257 2.00000 137 -2.2988 2.00000 138 -2.2878 2.00000 139 -2.2619 2.00000 140 -2.2180 2.00000 141 -2.1920 2.00000 142 -2.1364 2.00000 143 -2.0331 2.00000 144 -2.0184 2.00000 145 -1.9656 2.00000 146 -1.9030 2.00000 147 -1.8448 2.00000 148 -1.8358 2.00000 149 -1.7925 2.00000 150 -1.7874 2.00000 151 -1.7478 2.00000 152 -1.7265 2.00000 153 -1.7236 2.00000 154 -1.7019 2.00000 155 -1.6913 2.00000 156 -1.6661 2.00000 157 -1.6311 2.00000 158 -1.6205 2.00000 159 -1.6049 2.00000 160 -1.4934 2.00000 161 5.3321 0.00000 162 5.4582 0.00000 163 5.6916 0.00000 164 5.9777 0.00000 165 6.0567 0.00000 166 6.1892 0.00000 167 6.3162 0.00000 168 6.5492 0.00000 169 6.6905 0.00000 170 6.7507 0.00000 171 6.7879 0.00000 172 7.0726 0.00000 173 7.1146 0.00000 174 7.2014 0.00000 175 7.2926 0.00000 176 7.3134 0.00000 177 7.3678 0.00000 178 7.4130 0.00000 179 7.4588 0.00000 180 7.5283 0.00000 181 7.5604 0.00000 182 7.6249 0.00000 183 7.6915 0.00000 184 7.7530 0.00000 185 7.8301 0.00000 186 7.8890 0.00000 187 7.9715 0.00000 188 8.0085 0.00000 189 8.0890 0.00000 190 8.1737 0.00000 191 8.2250 0.00000 192 8.3732 0.00000 193 8.4878 0.00000 194 8.5858 0.00000 195 8.7001 0.00000 196 8.7873 0.00000 197 8.8381 0.00000 198 8.9780 0.00000 199 9.0327 0.00000 200 9.1279 0.00000 201 9.2907 0.00000 202 9.3933 0.00000 203 9.4452 0.00000 204 9.5031 0.00000 205 9.5418 0.00000 206 9.6607 0.00000 207 9.7506 0.00000 208 9.8433 0.00000 209 9.8970 0.00000 210 10.0164 0.00000 211 10.0343 0.00000 212 10.0569 0.00000 213 10.1442 0.00000 214 10.2771 0.00000 215 10.4374 0.00000 216 10.4484 0.00000 217 10.5172 0.00000 218 10.5737 0.00000 219 10.5861 0.00000 220 10.6202 0.00000 221 10.6973 0.00000 222 10.7953 0.00000 223 10.8550 0.00000 224 10.9126 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.582 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 9.582 30.493 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 7.072 0.001 -0.000 10.439 0.001 -0.001 -0.000 -0.000 0.001 7.072 0.001 0.001 10.439 0.001 -0.000 -0.000 -0.000 0.001 7.073 -0.001 0.001 10.440 -0.000 -0.000 10.439 0.001 -0.001 14.550 0.002 -0.001 -0.000 -0.000 0.001 10.439 0.001 0.002 14.550 0.002 -0.000 -0.000 -0.001 0.001 10.440 -0.001 0.002 14.552 -0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.915 -0.047 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.002 0.007 -0.005 -0.047 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.112 -0.001 0.003 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.112 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.106 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.012 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.047 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.019 0.005 -0.013 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.014 -0.016 -0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.013 -0.016 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2853174 Edisp (eV): -5.82556 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.21568 462.21568 462.21568 Ewald -3689.40012 -3116.92074 -3788.23948 0.00000 0.00000 1014.25399 Hartree 2565.06146 2815.82054 2564.33202 -0.00002 0.00001 421.95665 E(xc) -1474.46921 -1471.90500 -1474.99722 0.00024 0.00004 3.51720 Local -3377.52212 -4123.62047 -3308.67680 0.00309 -0.00005 -1282.04050 n-local -850.84612 -852.81411 -853.61659 -0.00077 0.00020 3.60582 augment 214.68434 210.00945 216.70915 -0.00177 -0.00033 -9.90537 Kinetic 6157.82482 6086.03042 6190.91397 -0.00026 0.00017 -151.25506 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.02074 -7.83224 -8.19575 0.00000 0.00000 0.25681 ------------------------------------------------------------------------------------- Total -0.47201 0.98352 0.44497 0.00000 0.00000 0.38955 in kB -0.88525 1.84457 0.83453 0.00000 0.00000 0.73058 external pressure = 0.60 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.28 direct lattice vectors reciprocal lattice vectors 9.987101741 0.000000000 -0.048895487 0.100207588 -0.139739813 0.016021530 4.993550871 3.578078348 -0.024447743 0.000000000 0.279479626 0.000000000 -3.825197471 0.000000000 23.924919581 0.000204795 0.000000000 0.041830167 length of vectors 9.987221433 6.143190755 24.228782731 0.172700508 0.279479626 0.041830668 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.145E-14 -.228E-12 -.149E-13 0.662E-12 0.859E-13 0.911E-12 -.646E-26 0.000E+00 0.000E+00 -.213E-12 -.141E-12 0.188E-12 -.575E-14 0.255E-12 0.714E-13 -.658E-12 0.860E-13 -.919E-12 0.000E+00 0.000E+00 0.103E-24 0.731E-13 -.267E-12 0.101E-11 0.148E-05 -.225E+01 0.511E-05 0.334E-11 0.182E+01 0.521E-12 -.374E-16 0.390E+00 -.123E-18 0.788E-07 -.760E-02 0.448E-07 -.148E-05 0.225E+01 -.511E-05 -.335E-11 -.182E+01 -.553E-12 0.347E-16 -.390E+00 0.102E-18 -.788E-07 0.760E-02 -.448E-07 -.787E+01 -.216E+01 -.264E+02 0.867E+01 0.190E+01 0.265E+02 -.749E+00 0.283E+00 -.121E+00 0.283E-01 0.193E-01 -.303E-01 0.787E+01 -.216E+01 0.264E+02 -.867E+01 0.190E+01 -.265E+02 0.749E+00 0.283E+00 0.121E+00 -.283E-01 0.193E-01 0.303E-01 0.787E+01 0.216E+01 0.264E+02 -.867E+01 -.190E+01 -.265E+02 0.749E+00 -.283E+00 0.121E+00 -.283E-01 -.193E-01 0.303E-01 -.787E+01 0.216E+01 -.264E+02 0.867E+01 -.190E+01 0.265E+02 -.749E+00 -.283E+00 -.121E+00 0.283E-01 -.193E-01 -.303E-01 0.138E+03 -.154E+03 -.598E+02 -.166E+03 0.183E+03 0.690E+02 0.279E+02 -.292E+02 -.915E+01 0.759E-01 0.665E-01 -.243E-02 -.138E+03 -.154E+03 0.598E+02 0.166E+03 0.183E+03 -.690E+02 -.279E+02 -.292E+02 0.915E+01 -.759E-01 0.665E-01 0.243E-02 -.138E+03 0.154E+03 0.598E+02 0.166E+03 -.183E+03 -.690E+02 -.279E+02 0.292E+02 0.915E+01 -.759E-01 -.665E-01 0.243E-02 0.138E+03 0.154E+03 -.598E+02 -.166E+03 -.183E+03 0.690E+02 0.279E+02 0.292E+02 -.915E+01 0.759E-01 -.665E-01 -.243E-02 -.157E+03 0.517E+01 -.169E+03 0.187E+03 -.603E+01 0.200E+03 -.300E+02 0.863E+00 -.307E+02 0.114E-01 0.185E-01 -.371E-01 0.157E+03 0.517E+01 0.169E+03 -.187E+03 -.603E+01 -.200E+03 0.300E+02 0.863E+00 0.307E+02 -.114E-01 0.185E-01 0.371E-01 0.157E+03 -.517E+01 0.169E+03 -.187E+03 0.603E+01 -.200E+03 0.300E+02 -.863E+00 0.307E+02 -.114E-01 -.185E-01 0.371E-01 -.157E+03 -.517E+01 -.169E+03 0.187E+03 0.603E+01 0.200E+03 -.300E+02 -.863E+00 -.307E+02 0.114E-01 -.185E-01 -.371E-01 -.110E+03 -.610E+02 0.200E+03 0.127E+03 0.701E+02 -.238E+03 -.170E+02 -.914E+01 0.379E+02 -.204E-01 0.368E-02 0.369E-01 0.110E+03 -.610E+02 -.200E+03 -.127E+03 0.701E+02 0.238E+03 0.170E+02 -.914E+01 -.379E+02 0.204E-01 0.368E-02 -.369E-01 0.110E+03 0.610E+02 -.200E+03 -.127E+03 -.701E+02 0.238E+03 0.170E+02 0.914E+01 -.379E+02 0.204E-01 -.368E-02 -.369E-01 -.110E+03 0.610E+02 0.200E+03 0.127E+03 -.701E+02 -.238E+03 -.170E+02 0.914E+01 0.379E+02 -.204E-01 -.368E-02 0.369E-01 0.985E+02 0.209E+03 -.155E+02 -.118E+03 -.246E+03 0.140E+02 0.197E+02 0.374E+02 0.166E+01 0.366E-01 -.994E-02 -.591E-01 -.985E+02 0.209E+03 0.155E+02 0.118E+03 -.246E+03 -.140E+02 -.197E+02 0.374E+02 -.166E+01 -.366E-01 -.994E-02 0.591E-01 -.985E+02 -.209E+03 0.155E+02 0.118E+03 0.246E+03 -.140E+02 -.197E+02 -.374E+02 -.166E+01 -.366E-01 0.994E-02 0.591E-01 0.985E+02 -.209E+03 -.155E+02 -.118E+03 0.246E+03 0.140E+02 0.197E+02 -.374E+02 0.166E+01 0.366E-01 0.994E-02 -.591E-01 -.327E+02 -.273E+02 0.435E+02 0.396E+02 0.163E+02 -.767E+02 -.684E+01 0.110E+02 0.333E+02 -.368E-01 -.377E-01 -.604E-01 0.327E+02 -.273E+02 -.435E+02 -.396E+02 0.163E+02 0.767E+02 0.684E+01 0.110E+02 -.333E+02 0.369E-01 -.377E-01 0.604E-01 0.327E+02 0.273E+02 -.435E+02 -.396E+02 -.163E+02 0.767E+02 0.684E+01 -.110E+02 -.333E+02 0.368E-01 0.377E-01 0.604E-01 -.327E+02 0.273E+02 0.435E+02 0.396E+02 -.163E+02 -.767E+02 -.684E+01 -.110E+02 0.333E+02 -.369E-01 0.377E-01 -.604E-01 0.427E+02 -.306E+02 -.491E+01 -.556E+02 0.620E+02 -.478E+01 0.129E+02 -.314E+02 0.980E+01 -.355E-01 0.215E-01 -.115E+00 -.427E+02 -.306E+02 0.491E+01 0.556E+02 0.620E+02 0.478E+01 -.129E+02 -.314E+02 -.980E+01 0.355E-01 0.215E-01 0.115E+00 -.427E+02 0.306E+02 0.491E+01 0.556E+02 -.620E+02 0.478E+01 -.129E+02 0.314E+02 -.980E+01 0.355E-01 -.215E-01 0.115E+00 0.427E+02 0.306E+02 -.491E+01 -.556E+02 -.620E+02 -.478E+01 0.129E+02 0.314E+02 0.980E+01 -.355E-01 -.215E-01 -.115E+00 -.566E+01 0.497E+02 -.266E+02 0.359E+02 -.659E+02 0.247E+02 -.304E+02 0.163E+02 0.183E+01 0.757E-01 -.801E-01 0.295E-01 0.566E+01 0.497E+02 0.266E+02 -.359E+02 -.659E+02 -.247E+02 0.304E+02 0.163E+02 -.183E+01 -.757E-01 -.801E-01 -.295E-01 0.566E+01 -.497E+02 0.266E+02 -.359E+02 0.659E+02 -.247E+02 0.304E+02 -.163E+02 -.183E+01 -.757E-01 0.801E-01 -.295E-01 -.566E+01 -.497E+02 -.266E+02 0.359E+02 0.659E+02 0.247E+02 -.304E+02 -.163E+02 0.183E+01 0.757E-01 0.801E-01 0.295E-01 0.564E+00 0.369E+01 0.533E+02 0.298E+01 -.126E+02 -.879E+02 -.349E+01 0.882E+01 0.347E+02 -.719E-01 0.951E-01 -.687E-01 -.564E+00 0.369E+01 -.533E+02 -.298E+01 -.126E+02 0.879E+02 0.349E+01 0.882E+01 -.347E+02 0.719E-01 0.951E-01 0.687E-01 -.564E+00 -.369E+01 -.533E+02 -.298E+01 0.126E+02 0.879E+02 0.349E+01 -.882E+01 -.347E+02 0.719E-01 -.951E-01 0.687E-01 0.564E+00 -.369E+01 0.533E+02 0.298E+01 0.126E+02 -.879E+02 -.349E+01 -.882E+01 0.347E+02 -.719E-01 -.951E-01 -.687E-01 0.238E+01 -.260E+02 -.355E+01 0.124E+02 0.562E+02 0.507E+01 -.149E+02 -.302E+02 -.144E+01 0.122E+00 -.103E-02 -.635E-01 -.238E+01 -.260E+02 0.355E+01 -.124E+02 0.562E+02 -.507E+01 0.149E+02 -.302E+02 0.144E+01 -.122E+00 -.103E-02 0.635E-01 -.238E+01 0.260E+02 0.355E+01 -.124E+02 -.562E+02 -.507E+01 0.149E+02 0.302E+02 0.144E+01 -.122E+00 0.103E-02 0.635E-01 0.238E+01 0.260E+02 -.355E+01 0.124E+02 -.562E+02 0.507E+01 -.149E+02 0.302E+02 -.144E+01 0.122E+00 0.103E-02 -.635E-01 0.109E+02 -.896E+01 -.183E+02 -.967E+01 0.107E+02 0.518E+02 -.129E+01 -.154E+01 -.336E+02 0.227E-01 -.740E-01 0.882E-01 -.109E+02 -.896E+01 0.183E+02 0.967E+01 0.107E+02 -.518E+02 0.129E+01 -.154E+01 0.336E+02 -.227E-01 -.740E-01 -.882E-01 -.109E+02 0.896E+01 0.183E+02 0.967E+01 -.107E+02 -.518E+02 0.129E+01 0.154E+01 0.336E+02 -.227E-01 0.740E-01 -.882E-01 0.109E+02 0.896E+01 -.183E+02 -.967E+01 -.107E+02 0.518E+02 -.129E+01 0.154E+01 -.336E+02 0.227E-01 0.740E-01 0.882E-01 -.292E+02 0.204E+01 -.465E+02 0.335E+02 -.399E+01 0.527E+02 -.425E+01 0.199E+01 -.628E+01 0.210E-03 -.736E-03 -.385E-02 0.292E+02 0.204E+01 0.465E+02 -.335E+02 -.399E+01 -.527E+02 0.425E+01 0.199E+01 0.628E+01 -.210E-03 -.736E-03 0.385E-02 0.292E+02 -.204E+01 0.465E+02 -.335E+02 0.399E+01 -.527E+02 0.425E+01 -.199E+01 0.628E+01 -.210E-03 0.736E-03 0.385E-02 -.292E+02 -.204E+01 -.465E+02 0.335E+02 0.399E+01 0.527E+02 -.425E+01 -.199E+01 -.628E+01 0.210E-03 0.736E-03 -.385E-02 0.237E+02 -.473E+02 -.884E+01 -.287E+02 0.533E+02 0.105E+02 0.488E+01 -.591E+01 -.169E+01 -.945E-03 -.943E-03 -.304E-02 -.237E+02 -.473E+02 0.884E+01 0.287E+02 0.533E+02 -.105E+02 -.488E+01 -.591E+01 0.169E+01 0.945E-03 -.943E-03 0.304E-02 -.237E+02 0.473E+02 0.884E+01 0.287E+02 -.533E+02 -.105E+02 -.488E+01 0.591E+01 0.169E+01 0.945E-03 0.943E-03 0.304E-02 0.237E+02 0.473E+02 -.884E+01 -.287E+02 -.533E+02 0.105E+02 0.488E+01 0.591E+01 -.169E+01 -.945E-03 0.943E-03 -.304E-02 0.270E+02 0.447E+02 0.724E+01 -.310E+02 -.514E+02 -.768E+01 0.395E+01 0.665E+01 0.459E+00 -.202E-02 -.121E-03 -.553E-02 -.270E+02 0.447E+02 -.724E+01 0.310E+02 -.514E+02 0.768E+01 -.395E+01 0.665E+01 -.459E+00 0.202E-02 -.121E-03 0.553E-02 -.270E+02 -.447E+02 -.724E+01 0.310E+02 0.514E+02 0.768E+01 -.395E+01 -.665E+01 -.459E+00 0.202E-02 0.121E-03 0.553E-02 0.270E+02 -.447E+02 0.724E+01 -.310E+02 0.514E+02 -.768E+01 0.395E+01 -.665E+01 0.459E+00 -.202E-02 0.121E-03 -.553E-02 -.375E+02 0.163E+02 -.344E+02 0.442E+02 -.176E+02 0.387E+02 -.662E+01 0.126E+01 -.423E+01 -.912E-03 -.548E-03 -.694E-02 0.375E+02 0.163E+02 0.344E+02 -.442E+02 -.176E+02 -.387E+02 0.662E+01 0.126E+01 0.423E+01 0.912E-03 -.548E-03 0.694E-02 0.375E+02 -.163E+02 0.344E+02 -.442E+02 0.176E+02 -.387E+02 0.662E+01 -.126E+01 0.423E+01 0.912E-03 0.548E-03 0.694E-02 -.375E+02 -.163E+02 -.344E+02 0.442E+02 0.176E+02 0.387E+02 -.662E+01 -.126E+01 -.423E+01 -.912E-03 0.548E-03 -.694E-02 0.213E+02 -.261E+02 -.435E+02 -.234E+02 0.310E+02 0.495E+02 0.200E+01 -.489E+01 -.604E+01 0.542E-02 -.366E-02 0.147E-02 -.213E+02 -.261E+02 0.435E+02 0.234E+02 0.310E+02 -.495E+02 -.200E+01 -.489E+01 0.604E+01 -.542E-02 -.366E-02 -.147E-02 -.213E+02 0.261E+02 0.435E+02 0.234E+02 -.310E+02 -.495E+02 -.200E+01 0.489E+01 0.604E+01 -.542E-02 0.366E-02 -.147E-02 0.213E+02 0.261E+02 -.435E+02 -.234E+02 -.310E+02 0.495E+02 0.200E+01 0.489E+01 -.604E+01 0.542E-02 0.366E-02 0.147E-02 0.540E+02 0.169E+02 0.265E+02 -.602E+02 -.183E+02 -.314E+02 0.616E+01 0.143E+01 0.502E+01 0.320E-02 -.589E-02 -.279E-03 -.540E+02 0.169E+02 -.265E+02 0.602E+02 -.183E+02 0.314E+02 -.616E+01 0.143E+01 -.502E+01 -.320E-02 -.589E-02 0.279E-03 -.540E+02 -.169E+02 -.265E+02 0.602E+02 0.183E+02 0.314E+02 -.616E+01 -.143E+01 -.502E+01 -.320E-02 0.589E-02 0.279E-03 0.540E+02 -.169E+02 0.265E+02 -.602E+02 0.183E+02 -.314E+02 0.616E+01 -.143E+01 0.502E+01 0.320E-02 0.589E-02 -.279E-03 0.341E+02 0.262E+02 -.374E+02 -.390E+02 -.290E+02 0.427E+02 0.493E+01 0.286E+01 -.534E+01 -.508E-02 0.598E-02 -.355E-02 -.341E+02 0.262E+02 0.374E+02 0.390E+02 -.290E+02 -.427E+02 -.493E+01 0.286E+01 0.534E+01 0.508E-02 0.598E-02 0.355E-02 -.341E+02 -.262E+02 0.374E+02 0.390E+02 0.290E+02 -.427E+02 -.493E+01 -.286E+01 0.534E+01 0.508E-02 -.598E-02 0.355E-02 0.341E+02 -.262E+02 -.374E+02 -.390E+02 0.290E+02 0.427E+02 0.493E+01 -.286E+01 -.534E+01 -.508E-02 -.598E-02 -.355E-02 -.208E+02 -.424E+02 -.162E+02 0.240E+02 0.482E+02 0.194E+02 -.330E+01 -.579E+01 -.319E+01 -.540E-02 0.565E-02 -.404E-02 0.208E+02 -.424E+02 0.162E+02 -.240E+02 0.482E+02 -.194E+02 0.330E+01 -.579E+01 0.319E+01 0.540E-02 0.565E-02 0.404E-02 0.208E+02 0.424E+02 0.162E+02 -.240E+02 -.482E+02 -.194E+02 0.330E+01 0.579E+01 0.319E+01 0.540E-02 -.565E-02 0.404E-02 -.208E+02 0.424E+02 -.162E+02 0.240E+02 -.482E+02 0.194E+02 -.330E+01 0.579E+01 -.319E+01 -.540E-02 -.565E-02 -.404E-02 -.135E+02 0.461E+02 -.224E+02 0.162E+02 -.524E+02 0.260E+02 -.281E+01 0.625E+01 -.361E+01 0.619E-02 0.805E-03 -.401E-02 0.135E+02 0.461E+02 0.224E+02 -.162E+02 -.524E+02 -.260E+02 0.281E+01 0.625E+01 0.361E+01 -.619E-02 0.805E-03 0.401E-02 0.135E+02 -.461E+02 0.224E+02 -.162E+02 0.524E+02 -.260E+02 0.281E+01 -.625E+01 0.361E+01 -.619E-02 -.805E-03 0.401E-02 -.135E+02 -.461E+02 -.224E+02 0.162E+02 0.524E+02 0.260E+02 -.281E+01 -.625E+01 -.361E+01 0.619E-02 -.805E-03 -.401E-02 0.590E+02 0.125E+02 0.217E+02 -.664E+02 -.141E+02 -.249E+02 0.728E+01 0.157E+01 0.312E+01 0.129E-02 -.446E-03 -.779E-02 -.590E+02 0.125E+02 -.217E+02 0.664E+02 -.141E+02 0.249E+02 -.728E+01 0.157E+01 -.312E+01 -.129E-02 -.445E-03 0.779E-02 -.590E+02 -.125E+02 -.217E+02 0.664E+02 0.141E+02 0.249E+02 -.728E+01 -.157E+01 -.312E+01 -.129E-02 0.446E-03 0.779E-02 0.590E+02 -.125E+02 0.217E+02 -.664E+02 0.141E+02 -.249E+02 0.728E+01 -.157E+01 0.312E+01 0.129E-02 0.445E-03 -.779E-02 0.747E+01 0.405E+02 0.359E+02 -.850E+01 -.473E+02 -.400E+02 0.103E+01 0.676E+01 0.405E+01 0.130E-02 -.475E-02 0.443E-02 -.747E+01 0.405E+02 -.359E+02 0.850E+01 -.473E+02 0.400E+02 -.103E+01 0.676E+01 -.405E+01 -.130E-02 -.475E-02 -.443E-02 -.747E+01 -.405E+02 -.359E+02 0.850E+01 0.473E+02 0.400E+02 -.103E+01 -.676E+01 -.405E+01 -.130E-02 0.475E-02 -.443E-02 0.747E+01 -.405E+02 0.359E+02 -.850E+01 0.473E+02 -.400E+02 0.103E+01 -.676E+01 0.405E+01 0.130E-02 0.475E-02 0.443E-02 0.532E+01 -.397E+02 0.369E+02 -.586E+01 0.460E+02 -.415E+02 0.526E+00 -.641E+01 0.459E+01 -.430E-05 -.810E-03 -.529E-03 -.532E+01 -.397E+02 -.369E+02 0.586E+01 0.460E+02 0.415E+02 -.526E+00 -.641E+01 -.459E+01 0.436E-05 -.810E-03 0.529E-03 -.532E+01 0.397E+02 -.369E+02 0.586E+01 -.460E+02 0.415E+02 -.526E+00 0.641E+01 -.459E+01 0.430E-05 0.810E-03 0.529E-03 0.532E+01 0.397E+02 0.369E+02 -.586E+01 -.460E+02 -.415E+02 0.526E+00 0.641E+01 0.459E+01 -.436E-05 0.810E-03 -.529E-03 ----------------------------------------------------------------------------------------------- 0.151E-10 0.245E-10 0.285E-10 0.246E-12 -.639E-13 0.114E-12 -.577E-14 -.533E-14 -.142E-13 -.579E-12 -.578E-11 0.170E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 -1.91260 0.00000 11.96246 -0.000000 0.000000 -0.000000 4.03725 3.15966 5.95678 -0.000000 -0.064996 -0.000000 7.11820 0.41842 17.89479 -0.000000 0.064996 -0.000000 8.21268 3.19793 2.90650 0.060954 0.043316 -0.058140 9.84892 3.19793 8.95816 -0.060954 0.043316 0.058140 2.94277 0.38014 20.94507 -0.060954 -0.043316 0.058140 1.30654 0.38014 14.89341 0.060954 -0.043316 -0.058140 2.21987 0.69152 3.24269 0.003091 -0.118552 0.034513 5.85463 0.69152 8.67088 -0.003091 -0.118552 -0.034513 8.93558 2.88655 20.60889 -0.003091 0.118552 -0.034513 5.30082 2.88655 15.18070 0.003091 0.118552 0.034513 9.24440 3.14423 3.96982 -0.062160 0.018467 0.008673 8.81721 3.14423 7.89485 0.062160 0.018467 -0.008673 1.91106 0.43385 19.88176 0.062160 -0.018467 -0.008673 2.33825 0.43385 15.95672 -0.062160 -0.018467 0.008673 8.85162 3.51632 1.58771 -0.002998 -0.014790 -0.044256 9.20999 3.51632 10.27696 0.002998 -0.014790 0.044256 2.30384 0.06176 22.26387 0.002998 0.014790 0.044256 1.94547 0.06176 13.57462 -0.002998 0.014790 -0.044256 7.52597 1.87639 2.78500 -0.014682 0.045664 0.050179 10.53563 1.87639 9.07967 0.014682 0.045664 -0.050179 3.62948 1.70169 21.06658 0.014682 -0.045664 -0.050179 0.61982 1.70169 14.77190 -0.014682 -0.045664 0.050179 10.71865 1.57563 1.05414 0.041092 -0.015386 0.046912 7.34295 1.57563 10.81053 -0.041092 -0.015386 -0.046912 0.43680 2.00245 22.79744 -0.041092 0.015386 -0.046912 3.81250 2.00245 13.04104 0.041092 0.015386 0.046912 5.09496 2.34798 1.62341 -0.058214 0.003958 0.005966 2.97955 2.34798 10.29015 0.058214 0.003958 -0.005966 6.06050 1.23010 22.22817 0.058214 -0.003958 -0.005966 8.17591 1.23010 13.56142 -0.058214 -0.003958 0.005966 8.02077 0.37971 0.47731 -0.085022 0.010421 -0.077183 0.05373 0.37971 11.43625 0.085022 0.010421 0.077183 -1.85886 -0.37971 23.39871 0.085022 -0.010421 0.077183 6.10817 -0.37971 12.43977 -0.085022 -0.010421 -0.077183 7.72388 1.07454 6.65639 -0.011515 -0.013450 0.112465 10.33772 1.07454 5.20827 0.011515 -0.013450 -0.112465 3.43157 2.50354 17.19518 0.011515 0.013450 -0.112465 0.81773 2.50354 18.64330 -0.011515 0.013450 0.112465 2.74861 1.75285 6.73755 -0.009143 0.017960 0.018383 5.32589 1.75285 5.17601 0.009143 0.017960 -0.018383 8.40684 1.82522 17.11403 0.009143 -0.017960 -0.018383 5.82956 1.82522 18.67556 -0.009143 -0.017960 0.018383 12.84005 3.15688 4.23352 0.009941 0.070429 -0.004279 5.22155 3.15688 7.63115 -0.009941 0.070429 0.004279 -1.68460 0.42119 19.61805 -0.009941 -0.070429 0.004279 5.93390 0.42119 16.22043 0.009941 -0.070429 -0.004279 1.25319 1.33679 1.90691 0.003541 0.013717 -0.039544 6.82132 1.33679 10.00665 -0.003541 0.013717 0.039544 -0.08483 2.24129 21.99356 -0.003541 -0.013717 0.039544 4.33414 2.24129 13.84493 0.003541 -0.013717 -0.039544 10.10754 2.31235 1.29214 -0.059255 0.066560 -0.022630 7.95406 2.31235 10.57253 0.059255 0.066560 0.022630 1.04791 1.26572 22.55944 0.059255 -0.066560 0.022630 3.20139 1.26572 13.27905 -0.059255 -0.066560 -0.022630 4.60791 1.48820 1.57582 -0.045776 0.003835 -0.020065 3.46659 1.48820 10.33774 0.045776 0.003835 0.020065 6.54755 2.08988 22.27575 0.045776 -0.003835 0.020065 7.68886 2.08988 13.51383 -0.045776 -0.003835 -0.020065 5.91320 2.17465 2.14040 0.049630 -0.028545 0.035949 2.16130 2.17465 9.77317 -0.049630 -0.028545 -0.035949 5.24225 1.40343 21.71118 -0.049630 0.028545 -0.035949 8.99415 1.40343 14.07841 0.049630 0.028545 0.035949 7.75437 0.98365 1.20533 -0.017528 -0.029594 -0.018840 0.32013 0.98365 10.70823 0.017528 -0.029594 0.018840 3.40108 2.59443 22.64624 0.017528 0.029594 0.018840 10.83533 2.59443 13.14335 -0.017528 0.029594 -0.018840 7.25950 0.22508 -0.12529 0.032573 0.039814 0.059187 0.81500 0.22508 12.03885 -0.032573 0.039814 -0.059187 7.72115 3.35300 0.05194 -0.032573 -0.039814 -0.059187 10.34045 3.35300 11.81272 0.032573 -0.039814 0.059187 7.10450 0.72219 7.34619 0.023991 -0.000087 -0.034622 0.97000 0.72219 4.56738 -0.023991 -0.000087 0.034622 4.05095 2.85589 16.50539 -0.023991 0.000087 0.034622 10.18545 2.85589 19.28420 0.023991 0.000087 -0.034622 8.16410 1.85234 7.10598 -0.042983 -0.008947 -0.061045 9.89750 1.85234 4.75868 0.042983 -0.008947 0.061045 2.99135 1.72574 16.74559 0.042983 0.008947 0.061045 1.25795 1.72574 19.09289 -0.042983 0.008947 -0.061045 3.09302 0.94312 7.19210 -0.042091 0.028117 -0.009281 4.98148 0.94312 4.72147 0.042091 0.028117 0.009281 8.06244 2.63496 16.65948 0.042091 -0.028117 0.009281 6.17397 2.63496 19.13011 -0.042091 -0.028117 -0.009281 1.86622 1.54263 6.36000 -0.042080 -0.028998 -0.065346 6.20829 1.54263 5.55357 0.042080 -0.028998 0.065346 -0.69786 2.03545 17.54047 0.042080 0.028998 0.065346 4.94717 2.03545 18.29801 -0.042080 0.028998 -0.065346 2.72728 2.33062 3.76139 0.001465 0.022185 -0.049646 5.34723 2.33062 8.15218 -0.001465 0.022185 0.049646 -1.55892 1.24746 20.13908 -0.001465 -0.022185 0.049646 5.80823 1.24746 15.69940 0.001465 -0.022185 -0.049646 7.78233 0.36551 3.66594 -0.005152 -0.045980 -0.021614 0.29217 0.36551 8.24762 0.005152 -0.045980 0.021614 3.37312 3.21257 20.18563 0.005152 0.045980 0.021614 10.86329 3.21257 15.60395 -0.005152 0.045980 -0.021614 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5341841428 eV energy without entropy= -511.5341841428 energy(sigma->0) = -511.53418414 d Force = 0.1295683E-01[ 0.972E-02, 0.162E-01] d Energy = 0.1327430E-01-0.317E-03 d Force = 0.5063708E+01[ 0.507E+01, 0.506E+01] d Ewald = 0.3978833E+01 0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013274 1 .order -0.013495 -0.016781 -0.010209 (g-gl).g = 0.454E-01 g.g = 0.433E-01 gl.gl = 0.597E-01 g(Force) = 0.417E-01 g(Stress)= 0.168E-02 ortho =-0.171E-02 gamma = 0.76032 trial = 0.39912 opt step = 1.01912 (harmonic = 1.01912) maximal distance =0.01100889 next E = -511.542334 (d E = -0.02142) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7982233E-02 (-0.5183576E+00) number of electron 319.9999996 magnetization augmentation part 24.5102377 magnetization free energy = -0.505716976324E+03 energy without entropy= -0.505716976324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.5972965E-02 (-0.8900876E-02) number of electron 319.9999996 magnetization augmentation part 24.5040600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 0.9068 free energy = -0.505722949288E+03 energy without entropy= -0.505722949288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.7662852E-03 (-0.2231435E-03) number of electron 319.9999996 magnetization augmentation part 24.5040600 magnetization free energy = -0.505722183003E+03 energy without entropy= -0.505722183003E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9388 2 -38.9388 3 -39.2326 4 -39.2326 5 -95.7479 6 -95.7479 7 -95.7479 8 -95.7479 9 -75.4166 10 -75.4166 11 -75.4166 12 -75.4166 13 -75.3404 14 -75.3404 15 -75.3404 16 -75.3404 17 -75.3606 18 -75.3606 19 -75.3606 20 -75.3606 21 -75.3925 22 -75.3925 23 -75.3925 24 -75.3925 25 -75.2723 26 -75.2722 27 -75.2723 28 -75.2722 29 -75.0954 30 -75.0954 31 -75.0954 32 -75.0954 33 -75.3228 34 -75.3228 35 -75.3228 36 -75.3228 37 -75.6743 38 -75.6743 39 -75.6743 40 -75.6743 41 -75.3324 42 -75.3324 43 -75.3324 44 -75.3324 45 -75.4119 46 -75.4119 47 -75.4119 48 -75.4119 49 -38.8680 50 -38.8680 51 -38.8680 52 -38.8680 53 -38.8112 54 -38.8112 55 -38.8112 56 -38.8112 57 -38.5799 58 -38.5799 59 -38.5799 60 -38.5799 61 -38.7755 62 -38.7755 63 -38.7755 64 -38.7755 65 -38.9599 66 -38.9599 67 -38.9599 68 -38.9599 69 -38.9212 70 -38.9213 71 -38.9212 72 -38.9213 73 -39.1057 74 -39.1057 75 -39.1057 76 -39.1057 77 -38.8402 78 -38.8402 79 -38.8402 80 -38.8402 81 -38.7303 82 -38.7303 83 -38.7303 84 -38.7303 85 -38.9635 86 -38.9634 87 -38.9635 88 -38.9634 89 -38.9673 90 -38.9673 91 -38.9673 92 -38.9673 93 -38.9357 94 -38.9357 95 -38.9357 96 -38.9357 E-fermi : -1.1717 XC(G=0): -8.3540 alpha+bet : -6.8134 Fermi energy: -1.1716914962 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1054 2.00000 2 -24.1043 2.00000 3 -24.1031 2.00000 4 -24.1019 2.00000 5 -20.5749 2.00000 6 -20.5649 2.00000 7 -20.3986 2.00000 8 -20.3496 2.00000 9 -20.2902 2.00000 10 -20.2499 2.00000 11 -20.1650 2.00000 12 -20.1638 2.00000 13 -20.1485 2.00000 14 -20.1349 2.00000 15 -20.1240 2.00000 16 -20.1197 2.00000 17 -20.0657 2.00000 18 -20.0630 2.00000 19 -20.0386 2.00000 20 -19.9980 2.00000 21 -19.9883 2.00000 22 -19.9772 2.00000 23 -19.9648 2.00000 24 -19.9280 2.00000 25 -19.9103 2.00000 26 -19.9096 2.00000 27 -19.8229 2.00000 28 -19.8110 2.00000 29 -19.7863 2.00000 30 -19.7848 2.00000 31 -19.7724 2.00000 32 -19.7595 2.00000 33 -19.7335 2.00000 34 -19.7173 2.00000 35 -19.7030 2.00000 36 -19.6982 2.00000 37 -19.6546 2.00000 38 -19.6374 2.00000 39 -19.6336 2.00000 40 -19.6129 2.00000 41 -10.0458 2.00000 42 -10.0097 2.00000 43 -9.9908 2.00000 44 -9.9527 2.00000 45 -8.7462 2.00000 46 -8.7333 2.00000 47 -8.6194 2.00000 48 -8.5936 2.00000 49 -8.5848 2.00000 50 -8.5735 2.00000 51 -8.5208 2.00000 52 -8.5133 2.00000 53 -8.4034 2.00000 54 -8.3883 2.00000 55 -8.3637 2.00000 56 -8.3134 2.00000 57 -8.2773 2.00000 58 -8.2698 2.00000 59 -8.2032 2.00000 60 -8.1506 2.00000 61 -8.0019 2.00000 62 -7.9913 2.00000 63 -7.9902 2.00000 64 -7.9284 2.00000 65 -7.8653 2.00000 66 -7.8461 2.00000 67 -7.8318 2.00000 68 -7.8170 2.00000 69 -7.2352 2.00000 70 -7.2243 2.00000 71 -7.1884 2.00000 72 -7.1862 2.00000 73 -7.0283 2.00000 74 -6.9588 2.00000 75 -6.8119 2.00000 76 -6.7104 2.00000 77 -6.5972 2.00000 78 -6.5677 2.00000 79 -6.4462 2.00000 80 -6.4370 2.00000 81 -5.9478 2.00000 82 -5.9422 2.00000 83 -5.9103 2.00000 84 -5.8857 2.00000 85 -5.4352 2.00000 86 -5.4183 2.00000 87 -5.2796 2.00000 88 -5.2544 2.00000 89 -5.0664 2.00000 90 -5.0587 2.00000 91 -4.9059 2.00000 92 -4.8377 2.00000 93 -4.7974 2.00000 94 -4.7672 2.00000 95 -4.7224 2.00000 96 -4.7209 2.00000 97 -4.6375 2.00000 98 -4.6313 2.00000 99 -4.5945 2.00000 100 -4.4725 2.00000 101 -4.4545 2.00000 102 -4.4052 2.00000 103 -4.3469 2.00000 104 -4.3048 2.00000 105 -3.8727 2.00000 106 -3.8169 2.00000 107 -3.7936 2.00000 108 -3.7798 2.00000 109 -3.7592 2.00000 110 -3.7182 2.00000 111 -3.7127 2.00000 112 -3.7059 2.00000 113 -3.6125 2.00000 114 -3.5943 2.00000 115 -3.5545 2.00000 116 -3.4930 2.00000 117 -3.4515 2.00000 118 -3.4348 2.00000 119 -3.4299 2.00000 120 -3.4189 2.00000 121 -3.3828 2.00000 122 -3.3767 2.00000 123 -3.3598 2.00000 124 -3.3510 2.00000 125 -3.0720 2.00000 126 -3.0627 2.00000 127 -3.0473 2.00000 128 -3.0456 2.00000 129 -2.8137 2.00000 130 -2.8109 2.00000 131 -2.4138 2.00000 132 -2.4046 2.00000 133 -2.3859 2.00000 134 -2.3774 2.00000 135 -2.3643 2.00000 136 -2.3572 2.00000 137 -2.2447 2.00000 138 -2.2095 2.00000 139 -2.1678 2.00000 140 -2.1630 2.00000 141 -2.1444 2.00000 142 -2.0621 2.00000 143 -2.0555 2.00000 144 -1.9935 2.00000 145 -1.8314 2.00000 146 -1.8232 2.00000 147 -1.8126 2.00000 148 -1.7902 2.00000 149 -1.7712 2.00000 150 -1.7695 2.00000 151 -1.7509 2.00000 152 -1.7410 2.00000 153 -1.7322 2.00000 154 -1.7283 2.00000 155 -1.7256 2.00000 156 -1.7085 2.00000 157 -1.6970 2.00000 158 -1.6336 2.00000 159 -1.5567 2.00000 160 -1.5369 2.00000 161 3.8798 0.00000 162 4.3154 0.00000 163 4.3575 0.00000 164 5.1897 0.00000 165 5.7574 0.00000 166 6.3822 0.00000 167 6.8217 0.00000 168 6.8661 0.00000 169 6.8984 0.00000 170 7.0559 0.00000 171 7.0936 0.00000 172 7.1589 0.00000 173 7.1827 0.00000 174 7.2051 0.00000 175 7.2561 0.00000 176 7.2721 0.00000 177 7.3860 0.00000 178 7.3906 0.00000 179 7.5901 0.00000 180 7.7893 0.00000 181 7.7932 0.00000 182 7.8983 0.00000 183 7.9371 0.00000 184 8.0103 0.00000 185 8.1616 0.00000 186 8.1814 0.00000 187 8.2626 0.00000 188 8.3339 0.00000 189 8.5126 0.00000 190 8.5472 0.00000 191 8.5898 0.00000 192 8.6744 0.00000 193 8.6909 0.00000 194 8.7365 0.00000 195 9.0107 0.00000 196 9.0217 0.00000 197 9.0386 0.00000 198 9.1714 0.00000 199 9.2098 0.00000 200 9.2269 0.00000 201 9.2413 0.00000 202 9.3848 0.00000 203 9.4222 0.00000 204 9.5223 0.00000 205 9.5649 0.00000 206 9.6022 0.00000 207 9.6407 0.00000 208 9.6491 0.00000 209 9.7906 0.00000 210 9.8063 0.00000 211 9.8468 0.00000 212 9.8485 0.00000 213 10.1453 0.00000 214 10.2428 0.00000 215 10.3385 0.00000 216 10.3400 0.00000 217 10.3704 0.00000 218 10.4555 0.00000 219 10.4670 0.00000 220 10.5871 0.00000 221 10.6799 0.00000 222 10.6834 0.00000 223 10.7122 0.00000 224 10.7830 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0997 2.00000 2 -24.0988 2.00000 3 -24.0979 2.00000 4 -24.0966 2.00000 5 -20.5479 2.00000 6 -20.5454 2.00000 7 -20.4182 2.00000 8 -20.3993 2.00000 9 -20.3179 2.00000 10 -20.3101 2.00000 11 -20.2629 2.00000 12 -20.2349 2.00000 13 -20.1983 2.00000 14 -20.1508 2.00000 15 -20.1419 2.00000 16 -20.1159 2.00000 17 -20.0993 2.00000 18 -20.0736 2.00000 19 -20.0567 2.00000 20 -20.0453 2.00000 21 -20.0170 2.00000 22 -19.9939 2.00000 23 -19.9797 2.00000 24 -19.9194 2.00000 25 -19.9111 2.00000 26 -19.8912 2.00000 27 -19.8579 2.00000 28 -19.8495 2.00000 29 -19.7788 2.00000 30 -19.7563 2.00000 31 -19.7386 2.00000 32 -19.7232 2.00000 33 -19.7022 2.00000 34 -19.6801 2.00000 35 -19.6623 2.00000 36 -19.6530 2.00000 37 -19.5958 2.00000 38 -19.5625 2.00000 39 -19.5336 2.00000 40 -19.5112 2.00000 41 -10.2529 2.00000 42 -10.2041 2.00000 43 -10.1718 2.00000 44 -10.1130 2.00000 45 -8.7212 2.00000 46 -8.7003 2.00000 47 -8.5951 2.00000 48 -8.5634 2.00000 49 -8.5135 2.00000 50 -8.4522 2.00000 51 -8.4127 2.00000 52 -8.3631 2.00000 53 -8.3291 2.00000 54 -8.3216 2.00000 55 -8.2839 2.00000 56 -8.2605 2.00000 57 -8.1926 2.00000 58 -8.1909 2.00000 59 -8.1681 2.00000 60 -8.0983 2.00000 61 -8.0893 2.00000 62 -8.0522 2.00000 63 -8.0190 2.00000 64 -7.9476 2.00000 65 -7.9432 2.00000 66 -7.8759 2.00000 67 -7.7917 2.00000 68 -7.7034 2.00000 69 -7.1122 2.00000 70 -7.0958 2.00000 71 -6.9769 2.00000 72 -6.9619 2.00000 73 -6.8816 2.00000 74 -6.8668 2.00000 75 -6.7877 2.00000 76 -6.7725 2.00000 77 -6.6189 2.00000 78 -6.5867 2.00000 79 -6.5011 2.00000 80 -6.4956 2.00000 81 -6.1490 2.00000 82 -6.1456 2.00000 83 -5.9704 2.00000 84 -5.9620 2.00000 85 -5.3940 2.00000 86 -5.3827 2.00000 87 -5.2275 2.00000 88 -5.1097 2.00000 89 -5.0414 2.00000 90 -5.0111 2.00000 91 -4.9647 2.00000 92 -4.9450 2.00000 93 -4.8896 2.00000 94 -4.8052 2.00000 95 -4.7028 2.00000 96 -4.6818 2.00000 97 -4.6624 2.00000 98 -4.6108 2.00000 99 -4.6011 2.00000 100 -4.5553 2.00000 101 -4.4926 2.00000 102 -4.4409 2.00000 103 -4.4274 2.00000 104 -4.3856 2.00000 105 -3.9901 2.00000 106 -3.9613 2.00000 107 -3.8746 2.00000 108 -3.8455 2.00000 109 -3.8247 2.00000 110 -3.7813 2.00000 111 -3.7335 2.00000 112 -3.7223 2.00000 113 -3.6624 2.00000 114 -3.5686 2.00000 115 -3.5601 2.00000 116 -3.5286 2.00000 117 -3.4994 2.00000 118 -3.4690 2.00000 119 -3.4471 2.00000 120 -3.4261 2.00000 121 -3.4039 2.00000 122 -3.3831 2.00000 123 -3.3508 2.00000 124 -3.3228 2.00000 125 -3.1076 2.00000 126 -3.1029 2.00000 127 -2.8653 2.00000 128 -2.8521 2.00000 129 -2.7147 2.00000 130 -2.7049 2.00000 131 -2.4776 2.00000 132 -2.4425 2.00000 133 -2.4350 2.00000 134 -2.3942 2.00000 135 -2.3474 2.00000 136 -2.3139 2.00000 137 -2.2953 2.00000 138 -2.2680 2.00000 139 -2.2443 2.00000 140 -2.1839 2.00000 141 -2.1328 2.00000 142 -2.1245 2.00000 143 -2.0469 2.00000 144 -2.0063 2.00000 145 -1.9212 2.00000 146 -1.8845 2.00000 147 -1.8347 2.00000 148 -1.8191 2.00000 149 -1.7858 2.00000 150 -1.7754 2.00000 151 -1.7604 2.00000 152 -1.7557 2.00000 153 -1.7484 2.00000 154 -1.7262 2.00000 155 -1.7200 2.00000 156 -1.6808 2.00000 157 -1.6458 2.00000 158 -1.6305 2.00000 159 -1.5914 2.00000 160 -1.4864 2.00000 161 4.6894 0.00000 162 4.9526 0.00000 163 5.1344 0.00000 164 5.7023 0.00000 165 6.1629 0.00000 166 6.3261 0.00000 167 6.4874 0.00000 168 6.4995 0.00000 169 6.8567 0.00000 170 6.8653 0.00000 171 6.9080 0.00000 172 7.0001 0.00000 173 7.1267 0.00000 174 7.1858 0.00000 175 7.3221 0.00000 176 7.3808 0.00000 177 7.4170 0.00000 178 7.4656 0.00000 179 7.5240 0.00000 180 7.5694 0.00000 181 7.6257 0.00000 182 7.6701 0.00000 183 7.8236 0.00000 184 7.9149 0.00000 185 7.9371 0.00000 186 7.9831 0.00000 187 8.0453 0.00000 188 8.0957 0.00000 189 8.2314 0.00000 190 8.2987 0.00000 191 8.3575 0.00000 192 8.4504 0.00000 193 8.5042 0.00000 194 8.6146 0.00000 195 8.7537 0.00000 196 8.8549 0.00000 197 8.9083 0.00000 198 8.9760 0.00000 199 9.0652 0.00000 200 9.1405 0.00000 201 9.3215 0.00000 202 9.3844 0.00000 203 9.3992 0.00000 204 9.4224 0.00000 205 9.5450 0.00000 206 9.6538 0.00000 207 9.7207 0.00000 208 9.7797 0.00000 209 9.8841 0.00000 210 9.9748 0.00000 211 10.0628 0.00000 212 10.1773 0.00000 213 10.2206 0.00000 214 10.2925 0.00000 215 10.3541 0.00000 216 10.3952 0.00000 217 10.4680 0.00000 218 10.5101 0.00000 219 10.5915 0.00000 220 10.6404 0.00000 221 10.6770 0.00000 222 10.7042 0.00000 223 10.7815 0.00000 224 10.8871 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.0976 2.00000 2 -24.0968 2.00000 3 -24.0961 2.00000 4 -24.0952 2.00000 5 -20.5284 2.00000 6 -20.5251 2.00000 7 -20.4359 2.00000 8 -20.4319 2.00000 9 -20.3348 2.00000 10 -20.3222 2.00000 11 -20.2756 2.00000 12 -20.2591 2.00000 13 -20.1922 2.00000 14 -20.1759 2.00000 15 -20.1719 2.00000 16 -20.1323 2.00000 17 -20.0799 2.00000 18 -20.0746 2.00000 19 -20.0656 2.00000 20 -20.0513 2.00000 21 -20.0409 2.00000 22 -20.0104 2.00000 23 -19.9626 2.00000 24 -19.9580 2.00000 25 -19.9108 2.00000 26 -19.8872 2.00000 27 -19.8286 2.00000 28 -19.8194 2.00000 29 -19.7789 2.00000 30 -19.7511 2.00000 31 -19.7104 2.00000 32 -19.7010 2.00000 33 -19.6985 2.00000 34 -19.6812 2.00000 35 -19.6735 2.00000 36 -19.6727 2.00000 37 -19.5272 2.00000 38 -19.5258 2.00000 39 -19.5175 2.00000 40 -19.5168 2.00000 41 -10.2679 2.00000 42 -10.2646 2.00000 43 -10.2119 2.00000 44 -10.2078 2.00000 45 -8.7037 2.00000 46 -8.6508 2.00000 47 -8.6146 2.00000 48 -8.5094 2.00000 49 -8.5033 2.00000 50 -8.4587 2.00000 51 -8.4496 2.00000 52 -8.3916 2.00000 53 -8.3738 2.00000 54 -8.3477 2.00000 55 -8.2807 2.00000 56 -8.2366 2.00000 57 -8.2073 2.00000 58 -8.1743 2.00000 59 -8.1588 2.00000 60 -8.1329 2.00000 61 -8.0700 2.00000 62 -8.0543 2.00000 63 -8.0032 2.00000 64 -7.9502 2.00000 65 -7.7187 2.00000 66 -7.7185 2.00000 67 -7.6417 2.00000 68 -7.6404 2.00000 69 -7.1976 2.00000 70 -7.1872 2.00000 71 -7.0924 2.00000 72 -7.0650 2.00000 73 -6.7917 2.00000 74 -6.7718 2.00000 75 -6.7523 2.00000 76 -6.6932 2.00000 77 -6.6706 2.00000 78 -6.5701 2.00000 79 -6.4743 2.00000 80 -6.4398 2.00000 81 -6.1872 2.00000 82 -6.1862 2.00000 83 -5.9924 2.00000 84 -5.9885 2.00000 85 -5.3678 2.00000 86 -5.3622 2.00000 87 -5.2341 2.00000 88 -5.2196 2.00000 89 -5.0363 2.00000 90 -5.0142 2.00000 91 -5.0092 2.00000 92 -4.9034 2.00000 93 -4.8830 2.00000 94 -4.8737 2.00000 95 -4.7863 2.00000 96 -4.6964 2.00000 97 -4.6233 2.00000 98 -4.5903 2.00000 99 -4.5647 2.00000 100 -4.5203 2.00000 101 -4.4946 2.00000 102 -4.4937 2.00000 103 -4.3661 2.00000 104 -4.3582 2.00000 105 -4.0599 2.00000 106 -4.0001 2.00000 107 -3.9549 2.00000 108 -3.8482 2.00000 109 -3.8357 2.00000 110 -3.8116 2.00000 111 -3.7653 2.00000 112 -3.7420 2.00000 113 -3.7148 2.00000 114 -3.6190 2.00000 115 -3.5713 2.00000 116 -3.5163 2.00000 117 -3.5080 2.00000 118 -3.4628 2.00000 119 -3.4313 2.00000 120 -3.4174 2.00000 121 -3.3985 2.00000 122 -3.3683 2.00000 123 -3.3313 2.00000 124 -3.3167 2.00000 125 -3.0461 2.00000 126 -3.0339 2.00000 127 -2.9049 2.00000 128 -2.8887 2.00000 129 -2.6866 2.00000 130 -2.6855 2.00000 131 -2.4942 2.00000 132 -2.4733 2.00000 133 -2.4454 2.00000 134 -2.4263 2.00000 135 -2.3075 2.00000 136 -2.2989 2.00000 137 -2.2927 2.00000 138 -2.2666 2.00000 139 -2.1844 2.00000 140 -2.1809 2.00000 141 -2.1301 2.00000 142 -2.1291 2.00000 143 -2.0671 2.00000 144 -2.0263 2.00000 145 -1.9710 2.00000 146 -1.9469 2.00000 147 -1.8743 2.00000 148 -1.8131 2.00000 149 -1.8086 2.00000 150 -1.7884 2.00000 151 -1.7623 2.00000 152 -1.7592 2.00000 153 -1.7488 2.00000 154 -1.7208 2.00000 155 -1.7020 2.00000 156 -1.6706 2.00000 157 -1.6201 2.00000 158 -1.5968 2.00000 159 -1.5492 2.00000 160 -1.5416 2.00000 161 5.0199 0.00000 162 5.3456 0.00000 163 5.3650 0.00000 164 6.0253 0.00000 165 6.3212 0.00000 166 6.4372 0.00000 167 6.5788 0.00000 168 6.5799 0.00000 169 6.8146 0.00000 170 6.8901 0.00000 171 6.9123 0.00000 172 6.9634 0.00000 173 6.9700 0.00000 174 7.0253 0.00000 175 7.1670 0.00000 176 7.2200 0.00000 177 7.3286 0.00000 178 7.3455 0.00000 179 7.4339 0.00000 180 7.4578 0.00000 181 7.5864 0.00000 182 7.6077 0.00000 183 7.6462 0.00000 184 7.7432 0.00000 185 7.7834 0.00000 186 7.8396 0.00000 187 7.8660 0.00000 188 7.9127 0.00000 189 7.9659 0.00000 190 8.0528 0.00000 191 8.3446 0.00000 192 8.3720 0.00000 193 8.5318 0.00000 194 8.5365 0.00000 195 8.6820 0.00000 196 8.7284 0.00000 197 8.8122 0.00000 198 8.9757 0.00000 199 9.0396 0.00000 200 9.3327 0.00000 201 9.4757 0.00000 202 9.5029 0.00000 203 9.5562 0.00000 204 9.5989 0.00000 205 9.6921 0.00000 206 9.7314 0.00000 207 9.9276 0.00000 208 9.9393 0.00000 209 9.9941 0.00000 210 10.0841 0.00000 211 10.1025 0.00000 212 10.2336 0.00000 213 10.2898 0.00000 214 10.2990 0.00000 215 10.3665 0.00000 216 10.3800 0.00000 217 10.5618 0.00000 218 10.6191 0.00000 219 10.6307 0.00000 220 10.6414 0.00000 221 10.7018 0.00000 222 10.7627 0.00000 223 10.7970 0.00000 224 10.8400 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1016 2.00000 2 -24.1008 2.00000 3 -24.0995 2.00000 4 -24.0985 2.00000 5 -20.5561 2.00000 6 -20.5537 2.00000 7 -20.3998 2.00000 8 -20.3801 2.00000 9 -20.3208 2.00000 10 -20.2887 2.00000 11 -20.2159 2.00000 12 -20.2074 2.00000 13 -20.2000 2.00000 14 -20.1517 2.00000 15 -20.1251 2.00000 16 -20.1186 2.00000 17 -20.0776 2.00000 18 -20.0558 2.00000 19 -20.0480 2.00000 20 -20.0281 2.00000 21 -20.0168 2.00000 22 -19.9717 2.00000 23 -19.9656 2.00000 24 -19.9345 2.00000 25 -19.9110 2.00000 26 -19.9063 2.00000 27 -19.8547 2.00000 28 -19.8494 2.00000 29 -19.7846 2.00000 30 -19.7762 2.00000 31 -19.7478 2.00000 32 -19.7294 2.00000 33 -19.7175 2.00000 34 -19.6950 2.00000 35 -19.6815 2.00000 36 -19.6641 2.00000 37 -19.6075 2.00000 38 -19.5936 2.00000 39 -19.5734 2.00000 40 -19.5411 2.00000 41 -10.1690 2.00000 42 -10.1204 2.00000 43 -10.0993 2.00000 44 -10.0442 2.00000 45 -8.7234 2.00000 46 -8.7104 2.00000 47 -8.5900 2.00000 48 -8.5853 2.00000 49 -8.5372 2.00000 50 -8.4985 2.00000 51 -8.4469 2.00000 52 -8.4396 2.00000 53 -8.3550 2.00000 54 -8.3495 2.00000 55 -8.3232 2.00000 56 -8.2588 2.00000 57 -8.2171 2.00000 58 -8.1970 2.00000 59 -8.1865 2.00000 60 -8.1282 2.00000 61 -8.0634 2.00000 62 -8.0308 2.00000 63 -7.9642 2.00000 64 -7.9379 2.00000 65 -7.8903 2.00000 66 -7.8308 2.00000 67 -7.8247 2.00000 68 -7.7908 2.00000 69 -7.2252 2.00000 70 -7.1536 2.00000 71 -7.0431 2.00000 72 -6.9903 2.00000 73 -6.9718 2.00000 74 -6.9248 2.00000 75 -6.7793 2.00000 76 -6.7076 2.00000 77 -6.6492 2.00000 78 -6.6306 2.00000 79 -6.5544 2.00000 80 -6.5109 2.00000 81 -6.0556 2.00000 82 -6.0462 2.00000 83 -5.9399 2.00000 84 -5.9263 2.00000 85 -5.3899 2.00000 86 -5.3575 2.00000 87 -5.1725 2.00000 88 -5.1652 2.00000 89 -5.1171 2.00000 90 -5.0442 2.00000 91 -4.9378 2.00000 92 -4.9037 2.00000 93 -4.8384 2.00000 94 -4.8274 2.00000 95 -4.7507 2.00000 96 -4.7364 2.00000 97 -4.7142 2.00000 98 -4.6197 2.00000 99 -4.5727 2.00000 100 -4.5452 2.00000 101 -4.4907 2.00000 102 -4.4841 2.00000 103 -4.3586 2.00000 104 -4.3446 2.00000 105 -3.9114 2.00000 106 -3.8591 2.00000 107 -3.8299 2.00000 108 -3.7926 2.00000 109 -3.7812 2.00000 110 -3.7460 2.00000 111 -3.7106 2.00000 112 -3.7035 2.00000 113 -3.6389 2.00000 114 -3.6104 2.00000 115 -3.5517 2.00000 116 -3.5006 2.00000 117 -3.4719 2.00000 118 -3.4506 2.00000 119 -3.4388 2.00000 120 -3.4229 2.00000 121 -3.3942 2.00000 122 -3.3851 2.00000 123 -3.3484 2.00000 124 -3.3406 2.00000 125 -3.1055 2.00000 126 -3.0991 2.00000 127 -2.9176 2.00000 128 -2.9092 2.00000 129 -2.7493 2.00000 130 -2.7386 2.00000 131 -2.4496 2.00000 132 -2.4316 2.00000 133 -2.4007 2.00000 134 -2.3774 2.00000 135 -2.3692 2.00000 136 -2.3237 2.00000 137 -2.2935 2.00000 138 -2.2548 2.00000 139 -2.2297 2.00000 140 -2.1784 2.00000 141 -2.1275 2.00000 142 -2.1074 2.00000 143 -2.0336 2.00000 144 -2.0096 2.00000 145 -1.8951 2.00000 146 -1.8449 2.00000 147 -1.8256 2.00000 148 -1.8020 2.00000 149 -1.7824 2.00000 150 -1.7714 2.00000 151 -1.7563 2.00000 152 -1.7458 2.00000 153 -1.7440 2.00000 154 -1.7226 2.00000 155 -1.7006 2.00000 156 -1.6862 2.00000 157 -1.6741 2.00000 158 -1.6512 2.00000 159 -1.5862 2.00000 160 -1.5143 2.00000 161 4.3232 0.00000 162 4.6117 0.00000 163 4.8200 0.00000 164 5.4257 0.00000 165 5.9853 0.00000 166 6.4120 0.00000 167 6.6651 0.00000 168 6.7712 0.00000 169 6.9085 0.00000 170 6.9236 0.00000 171 7.0264 0.00000 172 7.0799 0.00000 173 7.1454 0.00000 174 7.2301 0.00000 175 7.2866 0.00000 176 7.3062 0.00000 177 7.3463 0.00000 178 7.3969 0.00000 179 7.5818 0.00000 180 7.6350 0.00000 181 7.7860 0.00000 182 7.8011 0.00000 183 7.9065 0.00000 184 7.9318 0.00000 185 7.9924 0.00000 186 8.0285 0.00000 187 8.1163 0.00000 188 8.2508 0.00000 189 8.3108 0.00000 190 8.4004 0.00000 191 8.4538 0.00000 192 8.5090 0.00000 193 8.6060 0.00000 194 8.7294 0.00000 195 8.7630 0.00000 196 8.8206 0.00000 197 8.8556 0.00000 198 8.9492 0.00000 199 9.0300 0.00000 200 9.1836 0.00000 201 9.2627 0.00000 202 9.3019 0.00000 203 9.3892 0.00000 204 9.4670 0.00000 205 9.5024 0.00000 206 9.6473 0.00000 207 9.6790 0.00000 208 9.7595 0.00000 209 9.8239 0.00000 210 9.8980 0.00000 211 10.0264 0.00000 212 10.0718 0.00000 213 10.2085 0.00000 214 10.2505 0.00000 215 10.3079 0.00000 216 10.3598 0.00000 217 10.4921 0.00000 218 10.5198 0.00000 219 10.5570 0.00000 220 10.5905 0.00000 221 10.6431 0.00000 222 10.6773 0.00000 223 10.7789 0.00000 224 10.8743 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.0964 2.00000 2 -24.0960 2.00000 3 -24.0948 2.00000 4 -24.0941 2.00000 5 -20.5351 2.00000 6 -20.5351 2.00000 7 -20.4378 2.00000 8 -20.4351 2.00000 9 -20.3116 2.00000 10 -20.2975 2.00000 11 -20.2566 2.00000 12 -20.2372 2.00000 13 -20.2190 2.00000 14 -20.1785 2.00000 15 -20.1540 2.00000 16 -20.1493 2.00000 17 -20.0917 2.00000 18 -20.0697 2.00000 19 -20.0527 2.00000 20 -20.0343 2.00000 21 -20.0177 2.00000 22 -19.9889 2.00000 23 -19.9829 2.00000 24 -19.9609 2.00000 25 -19.9375 2.00000 26 -19.9087 2.00000 27 -19.8846 2.00000 28 -19.8549 2.00000 29 -19.7676 2.00000 30 -19.7546 2.00000 31 -19.7449 2.00000 32 -19.7146 2.00000 33 -19.6959 2.00000 34 -19.6737 2.00000 35 -19.6719 2.00000 36 -19.6480 2.00000 37 -19.5349 2.00000 38 -19.5183 2.00000 39 -19.5124 2.00000 40 -19.4818 2.00000 41 -10.2803 2.00000 42 -10.2287 2.00000 43 -10.1917 2.00000 44 -10.1347 2.00000 45 -8.6764 2.00000 46 -8.6479 2.00000 47 -8.5934 2.00000 48 -8.5247 2.00000 49 -8.5136 2.00000 50 -8.4789 2.00000 51 -8.4597 2.00000 52 -8.3917 2.00000 53 -8.3566 2.00000 54 -8.3120 2.00000 55 -8.2960 2.00000 56 -8.2238 2.00000 57 -8.2028 2.00000 58 -8.1342 2.00000 59 -8.1211 2.00000 60 -8.0818 2.00000 61 -8.0591 2.00000 62 -8.0159 2.00000 63 -7.9538 2.00000 64 -7.9094 2.00000 65 -7.7651 2.00000 66 -7.7237 2.00000 67 -7.6846 2.00000 68 -7.6708 2.00000 69 -7.1955 2.00000 70 -7.1104 2.00000 71 -7.0625 2.00000 72 -7.0412 2.00000 73 -6.9808 2.00000 74 -6.9630 2.00000 75 -6.8074 2.00000 76 -6.7963 2.00000 77 -6.6069 2.00000 78 -6.5827 2.00000 79 -6.5398 2.00000 80 -6.4809 2.00000 81 -6.1201 2.00000 82 -6.1142 2.00000 83 -5.9727 2.00000 84 -5.9540 2.00000 85 -5.3490 2.00000 86 -5.3314 2.00000 87 -5.2171 2.00000 88 -5.1413 2.00000 89 -5.1083 2.00000 90 -5.0573 2.00000 91 -4.9966 2.00000 92 -4.9831 2.00000 93 -4.9432 2.00000 94 -4.9084 2.00000 95 -4.9036 2.00000 96 -4.8136 2.00000 97 -4.7670 2.00000 98 -4.7288 2.00000 99 -4.6658 2.00000 100 -4.6315 2.00000 101 -4.4745 2.00000 102 -4.4254 2.00000 103 -4.3502 2.00000 104 -4.3365 2.00000 105 -3.9037 2.00000 106 -3.8913 2.00000 107 -3.8707 2.00000 108 -3.8404 2.00000 109 -3.8099 2.00000 110 -3.7429 2.00000 111 -3.7355 2.00000 112 -3.6909 2.00000 113 -3.6728 2.00000 114 -3.5606 2.00000 115 -3.5448 2.00000 116 -3.4968 2.00000 117 -3.4746 2.00000 118 -3.4691 2.00000 119 -3.4481 2.00000 120 -3.4322 2.00000 121 -3.3684 2.00000 122 -3.3673 2.00000 123 -3.3247 2.00000 124 -3.3195 2.00000 125 -3.0735 2.00000 126 -3.0709 2.00000 127 -2.8108 2.00000 128 -2.8022 2.00000 129 -2.6453 2.00000 130 -2.6132 2.00000 131 -2.5202 2.00000 132 -2.4859 2.00000 133 -2.4697 2.00000 134 -2.3948 2.00000 135 -2.3718 2.00000 136 -2.3353 2.00000 137 -2.3011 2.00000 138 -2.2897 2.00000 139 -2.2606 2.00000 140 -2.2425 2.00000 141 -2.1635 2.00000 142 -2.1248 2.00000 143 -2.0408 2.00000 144 -2.0120 2.00000 145 -1.9585 2.00000 146 -1.8899 2.00000 147 -1.8311 2.00000 148 -1.8122 2.00000 149 -1.7935 2.00000 150 -1.7853 2.00000 151 -1.7492 2.00000 152 -1.7312 2.00000 153 -1.7167 2.00000 154 -1.7131 2.00000 155 -1.6922 2.00000 156 -1.6803 2.00000 157 -1.6509 2.00000 158 -1.6390 2.00000 159 -1.6261 2.00000 160 -1.5343 2.00000 161 5.0762 0.00000 162 5.2129 0.00000 163 5.5119 0.00000 164 5.8243 0.00000 165 6.3226 0.00000 166 6.4027 0.00000 167 6.4910 0.00000 168 6.6388 0.00000 169 6.7429 0.00000 170 6.7890 0.00000 171 6.9192 0.00000 172 7.0349 0.00000 173 7.0920 0.00000 174 7.1634 0.00000 175 7.1907 0.00000 176 7.2987 0.00000 177 7.3818 0.00000 178 7.3880 0.00000 179 7.4093 0.00000 180 7.5124 0.00000 181 7.5738 0.00000 182 7.5898 0.00000 183 7.7073 0.00000 184 7.7477 0.00000 185 7.7846 0.00000 186 7.8439 0.00000 187 7.8893 0.00000 188 7.9983 0.00000 189 8.0888 0.00000 190 8.1825 0.00000 191 8.2142 0.00000 192 8.2946 0.00000 193 8.4161 0.00000 194 8.5337 0.00000 195 8.5771 0.00000 196 8.6760 0.00000 197 8.7738 0.00000 198 8.8620 0.00000 199 8.8918 0.00000 200 8.9287 0.00000 201 9.2064 0.00000 202 9.2854 0.00000 203 9.3195 0.00000 204 9.5423 0.00000 205 9.6576 0.00000 206 9.7011 0.00000 207 9.7747 0.00000 208 9.7906 0.00000 209 9.9630 0.00000 210 10.0146 0.00000 211 10.0888 0.00000 212 10.1348 0.00000 213 10.2267 0.00000 214 10.3368 0.00000 215 10.3778 0.00000 216 10.4190 0.00000 217 10.5178 0.00000 218 10.5368 0.00000 219 10.6206 0.00000 220 10.6226 0.00000 221 10.7343 0.00000 222 10.8418 0.00000 223 10.8677 0.00000 224 10.9127 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.0936 2.00000 2 -24.0929 2.00000 3 -24.0923 2.00000 4 -24.0916 2.00000 5 -20.5148 2.00000 6 -20.5129 2.00000 7 -20.4876 2.00000 8 -20.4859 2.00000 9 -20.2972 2.00000 10 -20.2724 2.00000 11 -20.2424 2.00000 12 -20.2204 2.00000 13 -20.2107 2.00000 14 -20.1905 2.00000 15 -20.1738 2.00000 16 -20.1598 2.00000 17 -20.1223 2.00000 18 -20.0952 2.00000 19 -20.0506 2.00000 20 -20.0415 2.00000 21 -20.0292 2.00000 22 -20.0232 2.00000 23 -20.0119 2.00000 24 -19.9903 2.00000 25 -19.9520 2.00000 26 -19.9114 2.00000 27 -19.8598 2.00000 28 -19.8408 2.00000 29 -19.7910 2.00000 30 -19.7637 2.00000 31 -19.7298 2.00000 32 -19.6975 2.00000 33 -19.6798 2.00000 34 -19.6798 2.00000 35 -19.6551 2.00000 36 -19.6402 2.00000 37 -19.5000 2.00000 38 -19.4921 2.00000 39 -19.4685 2.00000 40 -19.4633 2.00000 41 -10.3150 2.00000 42 -10.2881 2.00000 43 -10.2057 2.00000 44 -10.1749 2.00000 45 -8.6164 2.00000 46 -8.6116 2.00000 47 -8.6089 2.00000 48 -8.6027 2.00000 49 -8.4481 2.00000 50 -8.4390 2.00000 51 -8.3979 2.00000 52 -8.3648 2.00000 53 -8.3303 2.00000 54 -8.3046 2.00000 55 -8.2383 2.00000 56 -8.2374 2.00000 57 -8.1987 2.00000 58 -8.1928 2.00000 59 -8.0858 2.00000 60 -8.0810 2.00000 61 -8.0622 2.00000 62 -7.9694 2.00000 63 -7.8623 2.00000 64 -7.8493 2.00000 65 -7.7320 2.00000 66 -7.6809 2.00000 67 -7.5672 2.00000 68 -7.5536 2.00000 69 -7.2136 2.00000 70 -7.1985 2.00000 71 -7.1814 2.00000 72 -7.1188 2.00000 73 -7.0987 2.00000 74 -7.0416 2.00000 75 -6.8665 2.00000 76 -6.8554 2.00000 77 -6.5272 2.00000 78 -6.5022 2.00000 79 -6.4208 2.00000 80 -6.4059 2.00000 81 -6.1129 2.00000 82 -6.0908 2.00000 83 -5.9649 2.00000 84 -5.9638 2.00000 85 -5.3365 2.00000 86 -5.3136 2.00000 87 -5.2310 2.00000 88 -5.2268 2.00000 89 -5.1317 2.00000 90 -5.1167 2.00000 91 -5.0937 2.00000 92 -5.0110 2.00000 93 -4.9866 2.00000 94 -4.9788 2.00000 95 -4.9373 2.00000 96 -4.9111 2.00000 97 -4.8902 2.00000 98 -4.7857 2.00000 99 -4.7220 2.00000 100 -4.6700 2.00000 101 -4.5245 2.00000 102 -4.3533 2.00000 103 -4.3442 2.00000 104 -4.2709 2.00000 105 -3.9723 2.00000 106 -3.9204 2.00000 107 -3.8901 2.00000 108 -3.8333 2.00000 109 -3.7625 2.00000 110 -3.7299 2.00000 111 -3.6815 2.00000 112 -3.6720 2.00000 113 -3.5616 2.00000 114 -3.5451 2.00000 115 -3.5039 2.00000 116 -3.4899 2.00000 117 -3.4872 2.00000 118 -3.4710 2.00000 119 -3.4621 2.00000 120 -3.4619 2.00000 121 -3.3616 2.00000 122 -3.3447 2.00000 123 -3.3237 2.00000 124 -3.3161 2.00000 125 -3.0519 2.00000 126 -3.0498 2.00000 127 -2.7539 2.00000 128 -2.7499 2.00000 129 -2.5759 2.00000 130 -2.5471 2.00000 131 -2.5399 2.00000 132 -2.4997 2.00000 133 -2.4826 2.00000 134 -2.4204 2.00000 135 -2.4049 2.00000 136 -2.3503 2.00000 137 -2.3175 2.00000 138 -2.3055 2.00000 139 -2.2760 2.00000 140 -2.2522 2.00000 141 -2.2089 2.00000 142 -2.1975 2.00000 143 -2.0408 2.00000 144 -1.9855 2.00000 145 -1.9684 2.00000 146 -1.9132 2.00000 147 -1.8367 2.00000 148 -1.8219 2.00000 149 -1.8027 2.00000 150 -1.7648 2.00000 151 -1.7519 2.00000 152 -1.7326 2.00000 153 -1.7311 2.00000 154 -1.6965 2.00000 155 -1.6872 2.00000 156 -1.6812 2.00000 157 -1.6585 2.00000 158 -1.6293 2.00000 159 -1.5948 2.00000 160 -1.5836 2.00000 161 5.8452 0.00000 162 5.8468 0.00000 163 6.0214 0.00000 164 6.0328 0.00000 165 6.2166 0.00000 166 6.2880 0.00000 167 6.3639 0.00000 168 6.5935 0.00000 169 6.6075 0.00000 170 6.7630 0.00000 171 6.8538 0.00000 172 6.9127 0.00000 173 7.0035 0.00000 174 7.0578 0.00000 175 7.1426 0.00000 176 7.1931 0.00000 177 7.3094 0.00000 178 7.4044 0.00000 179 7.4101 0.00000 180 7.4400 0.00000 181 7.4717 0.00000 182 7.5556 0.00000 183 7.5769 0.00000 184 7.6559 0.00000 185 7.7608 0.00000 186 7.7635 0.00000 187 7.7893 0.00000 188 7.7943 0.00000 189 7.8603 0.00000 190 7.9942 0.00000 191 8.0240 0.00000 192 8.1863 0.00000 193 8.2428 0.00000 194 8.4290 0.00000 195 8.4738 0.00000 196 8.4984 0.00000 197 8.5943 0.00000 198 8.6886 0.00000 199 8.7600 0.00000 200 8.8878 0.00000 201 8.9688 0.00000 202 9.2906 0.00000 203 9.3020 0.00000 204 9.5635 0.00000 205 9.6612 0.00000 206 9.6695 0.00000 207 9.9776 0.00000 208 9.9882 0.00000 209 10.0199 0.00000 210 10.0618 0.00000 211 10.1111 0.00000 212 10.1776 0.00000 213 10.3157 0.00000 214 10.3604 0.00000 215 10.4904 0.00000 216 10.5154 0.00000 217 10.6433 0.00000 218 10.7428 0.00000 219 10.7650 0.00000 220 10.8434 0.00000 221 10.8730 0.00000 222 10.9601 0.00000 223 11.0115 0.00000 224 11.1343 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.0966 2.00000 2 -24.0961 2.00000 3 -24.0952 2.00000 4 -24.0940 2.00000 5 -20.5359 2.00000 6 -20.5338 2.00000 7 -20.4401 2.00000 8 -20.4314 2.00000 9 -20.3133 2.00000 10 -20.2974 2.00000 11 -20.2824 2.00000 12 -20.2563 2.00000 13 -20.2304 2.00000 14 -20.1857 2.00000 15 -20.1495 2.00000 16 -20.1326 2.00000 17 -20.1113 2.00000 18 -20.0855 2.00000 19 -20.0482 2.00000 20 -20.0331 2.00000 21 -20.0139 2.00000 22 -20.0042 2.00000 23 -19.9675 2.00000 24 -19.9477 2.00000 25 -19.9202 2.00000 26 -19.9109 2.00000 27 -19.8717 2.00000 28 -19.8436 2.00000 29 -19.7787 2.00000 30 -19.7502 2.00000 31 -19.7247 2.00000 32 -19.7203 2.00000 33 -19.6882 2.00000 34 -19.6767 2.00000 35 -19.6619 2.00000 36 -19.6454 2.00000 37 -19.5365 2.00000 38 -19.5294 2.00000 39 -19.4984 2.00000 40 -19.4794 2.00000 41 -10.3126 2.00000 42 -10.2474 2.00000 43 -10.2337 2.00000 44 -10.1610 2.00000 45 -8.6960 2.00000 46 -8.6538 2.00000 47 -8.6159 2.00000 48 -8.5319 2.00000 49 -8.4855 2.00000 50 -8.4574 2.00000 51 -8.4177 2.00000 52 -8.3833 2.00000 53 -8.3533 2.00000 54 -8.3210 2.00000 55 -8.2944 2.00000 56 -8.2199 2.00000 57 -8.1940 2.00000 58 -8.1685 2.00000 59 -8.1228 2.00000 60 -8.0835 2.00000 61 -8.0733 2.00000 62 -8.0382 2.00000 63 -7.9955 2.00000 64 -7.9678 2.00000 65 -7.8210 2.00000 66 -7.7974 2.00000 67 -7.6568 2.00000 68 -7.5825 2.00000 69 -7.1406 2.00000 70 -7.0729 2.00000 71 -7.0016 2.00000 72 -6.9310 2.00000 73 -6.9117 2.00000 74 -6.8709 2.00000 75 -6.8496 2.00000 76 -6.7518 2.00000 77 -6.6527 2.00000 78 -6.5653 2.00000 79 -6.5211 2.00000 80 -6.4448 2.00000 81 -6.1769 2.00000 82 -6.1724 2.00000 83 -5.9955 2.00000 84 -5.9842 2.00000 85 -5.3879 2.00000 86 -5.3609 2.00000 87 -5.2594 2.00000 88 -5.1371 2.00000 89 -5.0873 2.00000 90 -5.0360 2.00000 91 -4.9920 2.00000 92 -4.9633 2.00000 93 -4.9030 2.00000 94 -4.8389 2.00000 95 -4.7933 2.00000 96 -4.7803 2.00000 97 -4.7270 2.00000 98 -4.6601 2.00000 99 -4.6161 2.00000 100 -4.5879 2.00000 101 -4.4505 2.00000 102 -4.4392 2.00000 103 -4.4068 2.00000 104 -4.3562 2.00000 105 -3.9673 2.00000 106 -3.9585 2.00000 107 -3.9054 2.00000 108 -3.8765 2.00000 109 -3.8177 2.00000 110 -3.7993 2.00000 111 -3.7687 2.00000 112 -3.7555 2.00000 113 -3.7023 2.00000 114 -3.5706 2.00000 115 -3.5571 2.00000 116 -3.5041 2.00000 117 -3.4918 2.00000 118 -3.4764 2.00000 119 -3.4372 2.00000 120 -3.4199 2.00000 121 -3.3804 2.00000 122 -3.3600 2.00000 123 -3.3321 2.00000 124 -3.3249 2.00000 125 -3.0880 2.00000 126 -3.0777 2.00000 127 -2.7945 2.00000 128 -2.7867 2.00000 129 -2.6842 2.00000 130 -2.5953 2.00000 131 -2.5577 2.00000 132 -2.4974 2.00000 133 -2.4738 2.00000 134 -2.3585 2.00000 135 -2.3437 2.00000 136 -2.3261 2.00000 137 -2.2992 2.00000 138 -2.2863 2.00000 139 -2.2609 2.00000 140 -2.2155 2.00000 141 -2.1892 2.00000 142 -2.1370 2.00000 143 -2.0326 2.00000 144 -2.0166 2.00000 145 -1.9640 2.00000 146 -1.9018 2.00000 147 -1.8391 2.00000 148 -1.8323 2.00000 149 -1.7956 2.00000 150 -1.7876 2.00000 151 -1.7570 2.00000 152 -1.7344 2.00000 153 -1.7329 2.00000 154 -1.7118 2.00000 155 -1.7022 2.00000 156 -1.6730 2.00000 157 -1.6399 2.00000 158 -1.6299 2.00000 159 -1.6172 2.00000 160 -1.4980 2.00000 161 5.3190 0.00000 162 5.4480 0.00000 163 5.6746 0.00000 164 5.9695 0.00000 165 6.0489 0.00000 166 6.1840 0.00000 167 6.3000 0.00000 168 6.5363 0.00000 169 6.6815 0.00000 170 6.7333 0.00000 171 6.7826 0.00000 172 7.0561 0.00000 173 7.0997 0.00000 174 7.1813 0.00000 175 7.2819 0.00000 176 7.2994 0.00000 177 7.3412 0.00000 178 7.3977 0.00000 179 7.4279 0.00000 180 7.4957 0.00000 181 7.5274 0.00000 182 7.6109 0.00000 183 7.6735 0.00000 184 7.7321 0.00000 185 7.7942 0.00000 186 7.8760 0.00000 187 7.9477 0.00000 188 7.9854 0.00000 189 8.0724 0.00000 190 8.1656 0.00000 191 8.2184 0.00000 192 8.3674 0.00000 193 8.4800 0.00000 194 8.5769 0.00000 195 8.6879 0.00000 196 8.7822 0.00000 197 8.8272 0.00000 198 8.9800 0.00000 199 9.0360 0.00000 200 9.1262 0.00000 201 9.2918 0.00000 202 9.3905 0.00000 203 9.4379 0.00000 204 9.5007 0.00000 205 9.5376 0.00000 206 9.6594 0.00000 207 9.7461 0.00000 208 9.8401 0.00000 209 9.8911 0.00000 210 10.0084 0.00000 211 10.0346 0.00000 212 10.0572 0.00000 213 10.1430 0.00000 214 10.2779 0.00000 215 10.4318 0.00000 216 10.4435 0.00000 217 10.5114 0.00000 218 10.5751 0.00000 219 10.5788 0.00000 220 10.6177 0.00000 221 10.6846 0.00000 222 10.7882 0.00000 223 10.8494 0.00000 224 10.9123 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.993 9.582 -0.000 0.000 -0.000 -0.000 0.000 -0.000 9.582 30.495 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 7.069 0.001 -0.000 10.436 0.001 -0.001 0.000 0.000 0.001 7.069 0.001 0.001 10.436 0.001 -0.000 -0.000 -0.000 0.001 7.070 -0.001 0.001 10.437 -0.000 -0.000 10.436 0.001 -0.001 14.548 0.002 -0.001 0.000 0.000 0.001 10.436 0.001 0.002 14.547 0.001 -0.000 -0.000 -0.001 0.001 10.437 -0.001 0.001 14.550 -0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.907 -0.046 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.002 0.007 -0.004 -0.046 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.111 -0.000 0.003 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.110 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.105 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.011 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011 0.046 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.019 0.005 -0.012 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.014 -0.015 -0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.012 -0.015 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2851654 Edisp (eV): -5.81782 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 461.99059 461.99059 461.99059 Ewald -3690.60758 -3120.42426 -3789.73308 0.00000 -0.00000 1001.77916 Hartree 2565.18365 2814.43116 2559.41652 -0.00002 0.00001 417.45258 E(xc) -1474.21428 -1471.63267 -1474.71096 0.00024 0.00004 3.49329 Local -3376.92071 -4118.97299 -3300.94741 0.00311 -0.00006 -1266.56328 n-local -850.83213 -852.86794 -853.49702 -0.00072 0.00024 3.31210 augment 214.63142 209.97372 216.57503 -0.00190 -0.00043 -9.81740 Kinetic 6157.13848 6085.40141 6188.41348 -0.00042 0.00025 -149.38058 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.02006 -7.83793 -8.19572 0.00000 0.00000 0.25129 ------------------------------------------------------------------------------------- Total -1.65062 0.06108 -0.68856 0.00000 0.00000 0.52715 in kB -3.09418 0.11450 -1.29074 0.00000 0.00000 0.98818 external pressure = -1.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.70 direct lattice vectors reciprocal lattice vectors 9.983757996 0.000000000 -0.049779915 0.100242591 -0.139662555 0.016025957 4.991878998 3.580057649 -0.024889957 0.000000000 0.279325111 0.000000000 -3.826002303 0.000000000 23.931698607 0.000208513 0.000000000 0.041818919 length of vectors 9.983882099 6.142986913 24.235603806 0.172658732 0.279325111 0.041819439 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.473E-13 -.451E-13 -.836E-13 0.135E-11 -.896E-11 0.685E-11 0.129E-24 0.000E+00 0.000E+00 0.111E-12 -.307E-12 -.301E-11 -.263E-13 0.917E-13 -.197E-13 0.218E-13 -.900E-13 -.848E-12 -.103E-24 0.000E+00 -.207E-24 -.316E-12 0.164E-13 0.266E-11 0.211E-05 -.142E+01 0.424E-05 -.114E-11 0.106E+01 0.155E-11 -.168E-17 0.271E+00 -.109E-19 0.737E-07 -.113E-01 0.101E-06 -.211E-05 0.142E+01 -.424E-05 0.913E-12 -.106E+01 0.206E-12 0.620E-17 -.271E+00 -.119E-19 -.737E-07 0.113E-01 -.101E-06 -.920E+01 -.300E+01 -.257E+02 0.984E+01 0.266E+01 0.260E+02 -.668E+00 0.302E+00 -.865E-01 0.433E-01 0.309E-01 -.709E-01 0.920E+01 -.300E+01 0.257E+02 -.984E+01 0.266E+01 -.260E+02 0.668E+00 0.302E+00 0.865E-01 -.433E-01 0.309E-01 0.709E-01 0.920E+01 0.300E+01 0.257E+02 -.984E+01 -.266E+01 -.260E+02 0.668E+00 -.302E+00 0.865E-01 -.433E-01 -.309E-01 0.709E-01 -.920E+01 0.300E+01 -.257E+02 0.984E+01 -.266E+01 0.260E+02 -.668E+00 -.302E+00 -.865E-01 0.433E-01 -.309E-01 -.709E-01 0.138E+03 -.153E+03 -.602E+02 -.166E+03 0.182E+03 0.695E+02 0.280E+02 -.289E+02 -.925E+01 0.113E+00 0.991E-01 -.325E-01 -.138E+03 -.153E+03 0.602E+02 0.166E+03 0.182E+03 -.695E+02 -.280E+02 -.289E+02 0.925E+01 -.113E+00 0.991E-01 0.325E-01 -.138E+03 0.153E+03 0.602E+02 0.166E+03 -.182E+03 -.695E+02 -.280E+02 0.289E+02 0.925E+01 -.113E+00 -.991E-01 0.325E-01 0.138E+03 0.153E+03 -.602E+02 -.166E+03 -.182E+03 0.695E+02 0.280E+02 0.289E+02 -.925E+01 0.113E+00 -.991E-01 -.325E-01 -.156E+03 0.470E+01 -.169E+03 0.185E+03 -.557E+01 0.200E+03 -.297E+02 0.900E+00 -.308E+02 0.164E-01 0.283E-01 -.775E-01 0.156E+03 0.470E+01 0.169E+03 -.185E+03 -.557E+01 -.200E+03 0.297E+02 0.900E+00 0.308E+02 -.164E-01 0.283E-01 0.775E-01 0.156E+03 -.470E+01 0.169E+03 -.185E+03 0.557E+01 -.200E+03 0.297E+02 -.900E+00 0.308E+02 -.164E-01 -.283E-01 0.775E-01 -.156E+03 -.470E+01 -.169E+03 0.185E+03 0.557E+01 0.200E+03 -.297E+02 -.900E+00 -.308E+02 0.164E-01 -.283E-01 -.775E-01 -.110E+03 -.611E+02 0.199E+03 0.127E+03 0.702E+02 -.237E+03 -.170E+02 -.917E+01 0.379E+02 -.291E-01 0.738E-02 0.318E-01 0.110E+03 -.611E+02 -.199E+03 -.127E+03 0.702E+02 0.237E+03 0.170E+02 -.917E+01 -.379E+02 0.291E-01 0.738E-02 -.318E-01 0.110E+03 0.611E+02 -.199E+03 -.127E+03 -.702E+02 0.237E+03 0.170E+02 0.917E+01 -.379E+02 0.291E-01 -.738E-02 -.318E-01 -.110E+03 0.611E+02 0.199E+03 0.127E+03 -.702E+02 -.237E+03 -.170E+02 0.917E+01 0.379E+02 -.291E-01 -.738E-02 0.318E-01 0.978E+02 0.208E+03 -.160E+02 -.118E+03 -.245E+03 0.148E+02 0.197E+02 0.373E+02 0.131E+01 0.553E-01 -.115E-01 -.115E+00 -.978E+02 0.208E+03 0.160E+02 0.118E+03 -.245E+03 -.148E+02 -.197E+02 0.373E+02 -.131E+01 -.553E-01 -.115E-01 0.115E+00 -.978E+02 -.208E+03 0.160E+02 0.118E+03 0.245E+03 -.148E+02 -.197E+02 -.373E+02 -.131E+01 -.553E-01 0.115E-01 0.115E+00 0.978E+02 -.208E+03 -.160E+02 -.118E+03 0.245E+03 0.148E+02 0.197E+02 -.373E+02 0.131E+01 0.553E-01 0.115E-01 -.115E+00 -.325E+02 -.265E+02 0.444E+02 0.393E+02 0.157E+02 -.777E+02 -.684E+01 0.110E+02 0.334E+02 -.555E-01 -.517E-01 -.106E+00 0.325E+02 -.265E+02 -.444E+02 -.393E+02 0.157E+02 0.777E+02 0.684E+01 0.110E+02 -.334E+02 0.555E-01 -.518E-01 0.106E+00 0.325E+02 0.265E+02 -.444E+02 -.393E+02 -.157E+02 0.777E+02 0.684E+01 -.110E+02 -.334E+02 0.555E-01 0.517E-01 0.106E+00 -.325E+02 0.265E+02 0.444E+02 0.393E+02 -.157E+02 -.777E+02 -.684E+01 -.110E+02 0.334E+02 -.555E-01 0.518E-01 -.106E+00 0.434E+02 -.317E+02 -.432E+01 -.563E+02 0.632E+02 -.512E+01 0.128E+02 -.316E+02 0.957E+01 -.520E-01 0.311E-01 -.188E+00 -.434E+02 -.317E+02 0.432E+01 0.563E+02 0.632E+02 0.512E+01 -.128E+02 -.316E+02 -.957E+01 0.520E-01 0.311E-01 0.188E+00 -.434E+02 0.317E+02 0.432E+01 0.563E+02 -.632E+02 0.512E+01 -.128E+02 0.316E+02 -.957E+01 0.520E-01 -.311E-01 0.188E+00 0.434E+02 0.317E+02 -.432E+01 -.563E+02 -.632E+02 -.512E+01 0.128E+02 0.316E+02 0.957E+01 -.520E-01 -.311E-01 -.188E+00 -.677E+01 0.499E+02 -.263E+02 0.369E+02 -.658E+02 0.241E+02 -.304E+02 0.160E+02 0.209E+01 0.112E+00 -.118E+00 0.369E-01 0.677E+01 0.499E+02 0.263E+02 -.369E+02 -.658E+02 -.241E+02 0.304E+02 0.160E+02 -.209E+01 -.112E+00 -.118E+00 -.369E-01 0.677E+01 -.499E+02 0.263E+02 -.369E+02 0.658E+02 -.241E+02 0.304E+02 -.160E+02 -.209E+01 -.112E+00 0.118E+00 -.369E-01 -.677E+01 -.499E+02 -.263E+02 0.369E+02 0.658E+02 0.241E+02 -.304E+02 -.160E+02 0.209E+01 0.112E+00 0.118E+00 0.369E-01 0.154E+00 0.423E+01 0.532E+02 0.390E+01 -.136E+02 -.872E+02 -.401E+01 0.932E+01 0.343E+02 -.106E+00 0.140E+00 -.947E-01 -.154E+00 0.423E+01 -.532E+02 -.390E+01 -.136E+02 0.872E+02 0.401E+01 0.932E+01 -.343E+02 0.106E+00 0.140E+00 0.947E-01 -.154E+00 -.423E+01 -.532E+02 -.390E+01 0.136E+02 0.872E+02 0.401E+01 -.932E+01 -.343E+02 0.106E+00 -.140E+00 0.947E-01 0.154E+00 -.423E+01 0.532E+02 0.390E+01 0.136E+02 -.872E+02 -.401E+01 -.932E+01 0.343E+02 -.106E+00 -.140E+00 -.947E-01 0.155E+01 -.264E+02 -.285E+01 0.131E+02 0.569E+02 0.474E+01 -.148E+02 -.305E+02 -.182E+01 0.176E+00 -.207E-02 -.853E-01 -.155E+01 -.264E+02 0.285E+01 -.131E+02 0.569E+02 -.474E+01 0.148E+02 -.305E+02 0.182E+01 -.176E+00 -.208E-02 0.853E-01 -.155E+01 0.264E+02 0.285E+01 -.131E+02 -.569E+02 -.474E+01 0.148E+02 0.305E+02 0.182E+01 -.176E+00 0.207E-02 0.853E-01 0.155E+01 0.264E+02 -.285E+01 0.131E+02 -.569E+02 0.474E+01 -.148E+02 0.305E+02 -.182E+01 0.176E+00 0.208E-02 -.853E-01 0.108E+02 -.782E+01 -.193E+02 -.963E+01 0.946E+01 0.528E+02 -.124E+01 -.156E+01 -.336E+02 0.322E-01 -.111E+00 0.111E+00 -.108E+02 -.782E+01 0.193E+02 0.963E+01 0.946E+01 -.528E+02 0.124E+01 -.156E+01 0.336E+02 -.322E-01 -.111E+00 -.111E+00 -.108E+02 0.782E+01 0.193E+02 0.963E+01 -.946E+01 -.528E+02 0.124E+01 0.156E+01 0.336E+02 -.322E-01 0.111E+00 -.111E+00 0.108E+02 0.782E+01 -.193E+02 -.963E+01 -.946E+01 0.528E+02 -.124E+01 0.156E+01 -.336E+02 0.322E-01 0.111E+00 0.111E+00 -.293E+02 0.196E+01 -.468E+02 0.337E+02 -.394E+01 0.532E+02 -.427E+01 0.198E+01 -.634E+01 0.390E-03 -.965E-03 -.993E-02 0.293E+02 0.196E+01 0.468E+02 -.337E+02 -.394E+01 -.532E+02 0.427E+01 0.198E+01 0.634E+01 -.389E-03 -.964E-03 0.993E-02 0.293E+02 -.196E+01 0.468E+02 -.337E+02 0.394E+01 -.532E+02 0.427E+01 -.198E+01 0.634E+01 -.390E-03 0.965E-03 0.993E-02 -.293E+02 -.196E+01 -.468E+02 0.337E+02 0.394E+01 0.532E+02 -.427E+01 -.198E+01 -.634E+01 0.389E-03 0.964E-03 -.993E-02 0.235E+02 -.468E+02 -.878E+01 -.284E+02 0.527E+02 0.104E+02 0.485E+01 -.585E+01 -.168E+01 -.115E-02 -.141E-02 -.765E-02 -.235E+02 -.468E+02 0.878E+01 0.284E+02 0.527E+02 -.104E+02 -.485E+01 -.585E+01 0.168E+01 0.115E-02 -.141E-02 0.765E-02 -.235E+02 0.468E+02 0.878E+01 0.284E+02 -.527E+02 -.104E+02 -.485E+01 0.585E+01 0.168E+01 0.115E-02 0.141E-02 0.765E-02 0.235E+02 0.468E+02 -.878E+01 -.284E+02 -.527E+02 0.104E+02 0.485E+01 0.585E+01 -.168E+01 -.115E-02 0.141E-02 -.765E-02 0.271E+02 0.444E+02 0.753E+01 -.311E+02 -.510E+02 -.800E+01 0.395E+01 0.662E+01 0.488E+00 -.316E-02 -.454E-03 -.115E-01 -.271E+02 0.444E+02 -.753E+01 0.311E+02 -.510E+02 0.800E+01 -.395E+01 0.662E+01 -.488E+00 0.316E-02 -.454E-03 0.115E-01 -.271E+02 -.444E+02 -.753E+01 0.311E+02 0.510E+02 0.800E+01 -.395E+01 -.662E+01 -.488E+00 0.316E-02 0.454E-03 0.115E-01 0.271E+02 -.444E+02 0.753E+01 -.311E+02 0.510E+02 -.800E+01 0.395E+01 -.662E+01 0.488E+00 -.316E-02 0.454E-03 -.115E-01 -.376E+02 0.168E+02 -.342E+02 0.444E+02 -.181E+02 0.386E+02 -.664E+01 0.131E+01 -.423E+01 -.216E-02 -.837E-03 -.147E-01 0.376E+02 0.168E+02 0.342E+02 -.444E+02 -.181E+02 -.386E+02 0.664E+01 0.131E+01 0.423E+01 0.216E-02 -.837E-03 0.147E-01 0.376E+02 -.168E+02 0.342E+02 -.444E+02 0.181E+02 -.386E+02 0.664E+01 -.131E+01 0.423E+01 0.216E-02 0.837E-03 0.147E-01 -.376E+02 -.168E+02 -.342E+02 0.444E+02 0.181E+02 0.386E+02 -.664E+01 -.131E+01 -.423E+01 -.216E-02 0.837E-03 -.147E-01 0.213E+02 -.256E+02 -.437E+02 -.233E+02 0.304E+02 0.497E+02 0.200E+01 -.484E+01 -.605E+01 0.826E-02 -.592E-02 -.159E-02 -.213E+02 -.256E+02 0.437E+02 0.233E+02 0.304E+02 -.497E+02 -.200E+01 -.484E+01 0.605E+01 -.826E-02 -.592E-02 0.159E-02 -.213E+02 0.256E+02 0.437E+02 0.233E+02 -.304E+02 -.497E+02 -.200E+01 0.484E+01 0.605E+01 -.826E-02 0.592E-02 0.159E-02 0.213E+02 0.256E+02 -.437E+02 -.233E+02 -.304E+02 0.497E+02 0.200E+01 0.484E+01 -.605E+01 0.826E-02 0.592E-02 -.159E-02 0.538E+02 0.170E+02 0.262E+02 -.599E+02 -.184E+02 -.310E+02 0.613E+01 0.144E+01 0.499E+01 0.472E-02 -.889E-02 -.118E-03 -.538E+02 0.170E+02 -.262E+02 0.599E+02 -.184E+02 0.310E+02 -.613E+01 0.144E+01 -.499E+01 -.472E-02 -.889E-02 0.118E-03 -.538E+02 -.170E+02 -.262E+02 0.599E+02 0.184E+02 0.310E+02 -.613E+01 -.144E+01 -.499E+01 -.472E-02 0.889E-02 0.118E-03 0.538E+02 -.170E+02 0.262E+02 -.599E+02 0.184E+02 -.310E+02 0.613E+01 -.144E+01 0.499E+01 0.472E-02 0.889E-02 -.118E-03 0.344E+02 0.256E+02 -.369E+02 -.393E+02 -.284E+02 0.422E+02 0.496E+01 0.279E+01 -.530E+01 -.757E-02 0.899E-02 -.276E-02 -.344E+02 0.256E+02 0.369E+02 0.393E+02 -.284E+02 -.422E+02 -.496E+01 0.279E+01 0.530E+01 0.757E-02 0.899E-02 0.276E-02 -.344E+02 -.256E+02 0.369E+02 0.393E+02 0.284E+02 -.422E+02 -.496E+01 -.279E+01 0.530E+01 0.757E-02 -.899E-02 0.276E-02 0.344E+02 -.256E+02 -.369E+02 -.393E+02 0.284E+02 0.422E+02 0.496E+01 -.279E+01 -.530E+01 -.757E-02 -.899E-02 -.276E-02 -.200E+02 -.430E+02 -.156E+02 0.232E+02 0.487E+02 0.187E+02 -.321E+01 -.583E+01 -.313E+01 -.814E-02 0.840E-02 -.400E-02 0.200E+02 -.430E+02 0.156E+02 -.232E+02 0.487E+02 -.187E+02 0.321E+01 -.583E+01 0.313E+01 0.814E-02 0.840E-02 0.400E-02 0.200E+02 0.430E+02 0.156E+02 -.232E+02 -.487E+02 -.187E+02 0.321E+01 0.583E+01 0.313E+01 0.814E-02 -.840E-02 0.400E-02 -.200E+02 0.430E+02 -.156E+02 0.232E+02 -.487E+02 0.187E+02 -.321E+01 0.583E+01 -.313E+01 -.814E-02 -.840E-02 -.400E-02 -.136E+02 0.463E+02 -.222E+02 0.163E+02 -.525E+02 0.258E+02 -.280E+01 0.626E+01 -.360E+01 0.922E-02 0.100E-02 -.348E-02 0.136E+02 0.463E+02 0.222E+02 -.163E+02 -.525E+02 -.258E+02 0.280E+01 0.626E+01 0.360E+01 -.922E-02 0.100E-02 0.348E-02 0.136E+02 -.463E+02 0.222E+02 -.163E+02 0.525E+02 -.258E+02 0.280E+01 -.626E+01 0.360E+01 -.922E-02 -.100E-02 0.348E-02 -.136E+02 -.463E+02 -.222E+02 0.163E+02 0.525E+02 0.258E+02 -.280E+01 -.626E+01 -.360E+01 0.922E-02 -.100E-02 -.348E-02 0.586E+02 0.129E+02 0.224E+02 -.659E+02 -.146E+02 -.256E+02 0.724E+01 0.162E+01 0.318E+01 0.221E-02 -.685E-03 -.109E-01 -.586E+02 0.129E+02 -.224E+02 0.659E+02 -.146E+02 0.256E+02 -.724E+01 0.162E+01 -.318E+01 -.222E-02 -.684E-03 0.109E-01 -.586E+02 -.129E+02 -.224E+02 0.659E+02 0.146E+02 0.256E+02 -.724E+01 -.162E+01 -.318E+01 -.221E-02 0.685E-03 0.109E-01 0.586E+02 -.129E+02 0.224E+02 -.659E+02 0.146E+02 -.256E+02 0.724E+01 -.162E+01 0.318E+01 0.222E-02 0.684E-03 -.109E-01 0.730E+01 0.407E+02 0.357E+02 -.831E+01 -.474E+02 -.398E+02 0.101E+01 0.675E+01 0.403E+01 0.198E-02 -.692E-02 0.270E-02 -.730E+01 0.407E+02 -.357E+02 0.831E+01 -.474E+02 0.398E+02 -.101E+01 0.675E+01 -.403E+01 -.198E-02 -.692E-02 -.270E-02 -.730E+01 -.407E+02 -.357E+02 0.831E+01 0.474E+02 0.398E+02 -.101E+01 -.675E+01 -.403E+01 -.198E-02 0.692E-02 -.270E-02 0.730E+01 -.407E+02 0.357E+02 -.831E+01 0.474E+02 -.398E+02 0.101E+01 -.675E+01 0.403E+01 0.198E-02 0.692E-02 0.270E-02 0.517E+01 -.396E+02 0.370E+02 -.571E+01 0.461E+02 -.417E+02 0.518E+00 -.644E+01 0.463E+01 -.142E-03 -.174E-02 -.452E-02 -.517E+01 -.396E+02 -.370E+02 0.571E+01 0.461E+02 0.417E+02 -.518E+00 -.644E+01 -.463E+01 0.142E-03 -.174E-02 0.452E-02 -.517E+01 0.396E+02 -.370E+02 0.571E+01 -.461E+02 0.417E+02 -.518E+00 0.644E+01 -.463E+01 0.142E-03 0.174E-02 0.452E-02 0.517E+01 0.396E+02 0.370E+02 -.571E+01 -.461E+02 -.417E+02 0.518E+00 0.644E+01 0.463E+01 -.142E-03 0.174E-02 -.452E-02 ----------------------------------------------------------------------------------------------- 0.371E-10 0.112E-10 0.423E-10 0.184E-12 -.355E-13 -.249E-12 0.192E-13 -.178E-14 0.178E-14 0.205E-11 0.102E-11 0.118E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 -1.91300 0.00000 11.96585 -0.000000 0.000000 0.000000 4.03538 3.16452 5.95803 -0.000000 -0.112535 0.000000 7.11426 0.41554 17.89899 0.000000 0.112535 0.000000 8.21082 3.20019 2.90303 0.002948 -0.009277 0.138463 9.84370 3.20019 8.96326 -0.002948 -0.009277 -0.138463 2.93882 0.37986 20.95400 -0.002948 0.009277 -0.138463 1.30594 0.37986 14.89377 0.002948 0.009277 0.138463 2.21546 0.68907 3.24286 0.083570 -0.123606 -0.008173 5.85530 0.68907 8.67321 -0.083570 -0.123606 0.008173 8.93418 2.89099 20.61417 -0.083570 0.123606 0.008173 5.29434 2.89099 15.18382 0.083570 0.123606 -0.008173 9.24063 3.14550 3.97202 -0.109458 0.051648 -0.110213 8.81388 3.14550 7.89427 0.109458 0.051648 0.110213 1.90900 0.43455 19.88501 0.109458 -0.051648 0.110213 2.33575 0.43455 15.96276 -0.109458 -0.051648 -0.110213 8.85016 3.51861 1.58433 -0.018921 -0.023577 -0.005755 9.20435 3.51861 10.28196 0.018921 -0.023577 0.005755 2.29947 0.06145 22.27270 0.018921 0.023577 0.005755 1.94528 0.06145 13.57507 -0.018921 0.023577 -0.005755 7.52220 1.87752 2.78721 0.039153 0.092936 -0.007141 10.53231 1.87752 9.07908 -0.039153 0.092936 0.007141 3.62743 1.70254 21.06982 -0.039153 -0.092936 0.007141 0.61732 1.70254 14.77795 0.039153 -0.092936 -0.007141 10.71623 1.57877 1.05476 -0.069320 0.064441 -0.006443 7.33828 1.57877 10.81153 0.069320 0.064441 0.006443 0.43340 2.00129 22.80227 0.069320 -0.064441 0.006443 3.81135 2.00129 13.04550 -0.069320 -0.064441 -0.006443 5.09301 2.34833 1.62753 -0.125763 -0.008321 -0.046100 2.97774 2.34833 10.28854 0.125763 -0.008321 0.046100 6.05662 1.23173 22.22950 0.125763 0.008321 0.046100 8.17189 1.23173 13.56849 -0.125763 0.008321 -0.046100 8.01441 0.38393 0.47498 -0.110380 0.003356 -0.094056 0.05635 0.38393 11.44109 0.110380 0.003356 0.094056 -1.85665 -0.38393 23.40694 0.110380 -0.003356 0.094056 6.10141 -0.38393 12.44083 -0.110380 -0.003356 -0.094056 7.72472 1.07017 6.66178 -0.057825 0.049845 0.141479 10.32980 1.07017 5.20451 0.057825 0.049845 -0.141479 3.42492 2.50988 17.19525 0.057825 -0.049845 -0.141479 0.81984 2.50988 18.65252 -0.057825 -0.049845 0.141479 2.74205 1.75429 6.74159 0.003549 0.014279 -0.001570 5.32871 1.75429 5.17448 -0.003549 0.014279 0.001570 8.40758 1.82577 17.11543 -0.003549 -0.014279 0.001570 5.82093 1.82577 18.68255 0.003549 -0.014279 -0.001570 12.83370 3.16090 4.22898 0.014201 -0.040001 0.036885 5.22081 3.16090 7.63731 -0.014201 -0.040001 -0.036885 -1.68407 0.41916 19.62805 -0.014201 0.040001 -0.036885 5.92882 0.41916 16.21972 0.014201 0.040001 0.036885 1.25144 1.34282 1.90845 0.054264 -0.027110 0.023381 6.81931 1.34282 10.00762 -0.054264 -0.027110 -0.023381 -0.08557 2.23724 21.99836 -0.054264 0.027110 -0.023381 4.33032 2.23724 13.84941 0.054264 0.027110 0.023381 10.10248 2.31585 1.29369 -0.006519 -0.000340 -0.060018 7.95204 2.31585 10.57260 0.006519 -0.000340 0.060018 1.04716 1.26421 22.56334 0.006519 0.000340 0.060018 3.19760 1.26421 13.28443 -0.006519 0.000340 -0.060018 4.60439 1.48894 1.57585 -0.029876 0.037871 -0.022653 3.46637 1.48894 10.34022 0.029876 0.037871 0.022653 6.54525 2.09112 22.28118 0.029876 -0.037871 0.022653 7.68327 2.09112 13.51681 -0.029876 -0.037871 -0.022653 5.91057 2.16915 2.14170 0.095999 -0.016832 0.063874 2.16019 2.16915 9.77437 -0.095999 -0.016832 -0.063874 5.23907 1.41091 21.71533 -0.095999 0.016832 -0.063874 8.98945 1.41091 14.08266 0.095999 0.016832 0.063874 7.74725 0.98304 1.20753 -0.009797 -0.040995 -0.039914 0.32351 0.98304 10.70854 0.009797 -0.040995 0.039914 3.40238 2.59702 22.64949 0.009797 0.040995 0.039914 10.82613 2.59702 13.14849 -0.009797 0.040995 -0.039914 7.25107 0.22768 -0.12685 0.085238 0.050852 0.099463 0.81969 0.22768 12.04292 -0.085238 0.050852 -0.099463 7.72457 3.35237 0.05218 -0.085238 -0.050852 -0.099463 10.32994 3.35237 11.81411 0.085238 -0.050852 0.099463 7.09818 0.72449 7.34979 0.059322 -0.005724 -0.047961 0.97258 0.72449 4.56628 -0.059322 -0.005724 0.047961 4.05145 2.85557 16.50724 -0.059322 0.005724 0.047961 10.17706 2.85557 19.29075 0.059322 0.005724 -0.047961 8.15611 1.85798 7.10521 -0.039194 -0.065635 -0.067979 9.89841 1.85798 4.76108 0.039194 -0.065635 0.067979 2.99353 1.72208 16.75182 0.039194 0.065635 0.067979 1.25123 1.72208 19.09595 -0.039194 0.065635 -0.067979 3.08574 0.94329 7.19459 -0.024126 0.037174 -0.006941 4.98502 0.94329 4.72148 0.024126 0.037174 0.006941 8.06390 2.63677 16.66244 0.024126 -0.037174 0.006941 6.16461 2.63677 19.13555 -0.024126 -0.037174 -0.006941 1.86425 1.53848 6.35641 -0.047932 -0.013570 -0.060019 6.20651 1.53848 5.55966 0.047932 -0.013570 0.060019 -0.69837 2.04158 17.55040 0.047932 0.013570 0.060019 4.94313 2.04158 18.29737 -0.047932 0.013570 -0.060019 2.72582 2.33339 3.75766 0.007781 0.055316 -0.024326 5.34493 2.33339 8.15841 -0.007781 0.055316 0.024326 -1.55995 1.24667 20.14915 -0.007781 -0.055316 0.024326 5.80470 1.24667 15.69862 0.007781 -0.055316 -0.024326 7.77917 0.36559 3.66171 -0.003774 0.011862 -0.054350 0.29159 0.36559 8.25436 0.003774 0.011862 0.054350 3.37046 3.21447 20.19532 0.003774 -0.011862 0.054350 10.85805 3.21447 15.60267 -0.003774 -0.011862 -0.054350 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5400034686 eV energy without entropy= -511.5400034686 energy(sigma->0) = -511.54000347 d Force = 0.6563570E-02[-0.198E-02, 0.151E-01] d Energy = 0.5819326E-02 0.744E-03 d Force = 0.7888389E+01[ 0.790E+01, 0.787E+01] d Ewald = 0.6204829E+01 0.168E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5832127E-02 (-0.2814484E+00) number of electron 319.9999994 magnetization augmentation part 24.5090583 magnetization free energy = -0.505728781415E+03 energy without entropy= -0.505728781415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.4052954E-02 (-0.5345863E-02) number of electron 319.9999994 magnetization augmentation part 24.5087202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 1.1233 free energy = -0.505732834369E+03 energy without entropy= -0.505732834369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.6666402E-03 (-0.1413238E-03) number of electron 319.9999994 magnetization augmentation part 24.5087202 magnetization free energy = -0.505732167729E+03 energy without entropy= -0.505732167729E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9626 2 -38.9627 3 -39.2455 4 -39.2455 5 -95.7416 6 -95.7416 7 -95.7416 8 -95.7416 9 -75.4100 10 -75.4100 11 -75.4100 12 -75.4100 13 -75.3452 14 -75.3452 15 -75.3452 16 -75.3452 17 -75.3440 18 -75.3440 19 -75.3440 20 -75.3440 21 -75.3839 22 -75.3839 23 -75.3839 24 -75.3839 25 -75.2714 26 -75.2714 27 -75.2714 28 -75.2714 29 -75.0926 30 -75.0926 31 -75.0926 32 -75.0926 33 -75.3261 34 -75.3261 35 -75.3261 36 -75.3261 37 -75.6849 38 -75.6849 39 -75.6849 40 -75.6849 41 -75.3382 42 -75.3382 43 -75.3382 44 -75.3382 45 -75.4177 46 -75.4177 47 -75.4177 48 -75.4177 49 -38.8559 50 -38.8559 51 -38.8559 52 -38.8559 53 -38.8159 54 -38.8159 55 -38.8159 56 -38.8159 57 -38.5916 58 -38.5916 59 -38.5916 60 -38.5916 61 -38.7220 62 -38.7220 63 -38.7220 64 -38.7220 65 -38.9606 66 -38.9606 67 -38.9606 68 -38.9606 69 -38.9680 70 -38.9681 71 -38.9680 72 -38.9681 73 -39.1408 74 -39.1408 75 -39.1408 76 -39.1408 77 -38.8725 78 -38.8725 79 -38.8725 80 -38.8725 81 -38.7381 82 -38.7381 83 -38.7381 84 -38.7381 85 -38.9466 86 -38.9465 87 -38.9466 88 -38.9465 89 -38.9740 90 -38.9740 91 -38.9740 92 -38.9740 93 -38.9209 94 -38.9209 95 -38.9209 96 -38.9209 E-fermi : -1.1667 XC(G=0): -8.3542 alpha+bet : -6.8140 Fermi energy: -1.1666899064 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1161 2.00000 2 -24.1149 2.00000 3 -24.1138 2.00000 4 -24.1126 2.00000 5 -20.5898 2.00000 6 -20.5803 2.00000 7 -20.4140 2.00000 8 -20.3712 2.00000 9 -20.2986 2.00000 10 -20.2653 2.00000 11 -20.1675 2.00000 12 -20.1669 2.00000 13 -20.1535 2.00000 14 -20.1350 2.00000 15 -20.1296 2.00000 16 -20.1210 2.00000 17 -20.0713 2.00000 18 -20.0681 2.00000 19 -20.0401 2.00000 20 -19.9992 2.00000 21 -19.9966 2.00000 22 -19.9768 2.00000 23 -19.9723 2.00000 24 -19.9334 2.00000 25 -19.9172 2.00000 26 -19.9118 2.00000 27 -19.8278 2.00000 28 -19.8154 2.00000 29 -19.7909 2.00000 30 -19.7877 2.00000 31 -19.7774 2.00000 32 -19.7635 2.00000 33 -19.7306 2.00000 34 -19.7156 2.00000 35 -19.7046 2.00000 36 -19.6998 2.00000 37 -19.6491 2.00000 38 -19.6308 2.00000 39 -19.6290 2.00000 40 -19.6076 2.00000 41 -10.0354 2.00000 42 -9.9993 2.00000 43 -9.9787 2.00000 44 -9.9405 2.00000 45 -8.7589 2.00000 46 -8.7463 2.00000 47 -8.6158 2.00000 48 -8.5923 2.00000 49 -8.5799 2.00000 50 -8.5786 2.00000 51 -8.5247 2.00000 52 -8.5087 2.00000 53 -8.4115 2.00000 54 -8.3998 2.00000 55 -8.3683 2.00000 56 -8.3258 2.00000 57 -8.2831 2.00000 58 -8.2734 2.00000 59 -8.2061 2.00000 60 -8.1561 2.00000 61 -8.0095 2.00000 62 -7.9967 2.00000 63 -7.9947 2.00000 64 -7.9337 2.00000 65 -7.8556 2.00000 66 -7.8395 2.00000 67 -7.8223 2.00000 68 -7.8074 2.00000 69 -7.2348 2.00000 70 -7.2232 2.00000 71 -7.1865 2.00000 72 -7.1850 2.00000 73 -7.0283 2.00000 74 -6.9587 2.00000 75 -6.8156 2.00000 76 -6.7159 2.00000 77 -6.5967 2.00000 78 -6.5679 2.00000 79 -6.4474 2.00000 80 -6.4397 2.00000 81 -5.9515 2.00000 82 -5.9486 2.00000 83 -5.9068 2.00000 84 -5.8846 2.00000 85 -5.4376 2.00000 86 -5.4212 2.00000 87 -5.2767 2.00000 88 -5.2513 2.00000 89 -5.0645 2.00000 90 -5.0590 2.00000 91 -4.9059 2.00000 92 -4.8371 2.00000 93 -4.7950 2.00000 94 -4.7728 2.00000 95 -4.7245 2.00000 96 -4.7190 2.00000 97 -4.6398 2.00000 98 -4.6328 2.00000 99 -4.5996 2.00000 100 -4.4783 2.00000 101 -4.4607 2.00000 102 -4.4162 2.00000 103 -4.3465 2.00000 104 -4.3099 2.00000 105 -3.8750 2.00000 106 -3.8196 2.00000 107 -3.7924 2.00000 108 -3.7811 2.00000 109 -3.7624 2.00000 110 -3.7212 2.00000 111 -3.7138 2.00000 112 -3.7121 2.00000 113 -3.6153 2.00000 114 -3.5976 2.00000 115 -3.5567 2.00000 116 -3.4958 2.00000 117 -3.4490 2.00000 118 -3.4325 2.00000 119 -3.4277 2.00000 120 -3.4181 2.00000 121 -3.3812 2.00000 122 -3.3749 2.00000 123 -3.3584 2.00000 124 -3.3503 2.00000 125 -3.0685 2.00000 126 -3.0595 2.00000 127 -3.0508 2.00000 128 -3.0490 2.00000 129 -2.8144 2.00000 130 -2.8117 2.00000 131 -2.4184 2.00000 132 -2.4088 2.00000 133 -2.3874 2.00000 134 -2.3759 2.00000 135 -2.3651 2.00000 136 -2.3560 2.00000 137 -2.2456 2.00000 138 -2.2104 2.00000 139 -2.1713 2.00000 140 -2.1668 2.00000 141 -2.1441 2.00000 142 -2.0637 2.00000 143 -2.0539 2.00000 144 -1.9927 2.00000 145 -1.8308 2.00000 146 -1.8185 2.00000 147 -1.8081 2.00000 148 -1.7883 2.00000 149 -1.7674 2.00000 150 -1.7647 2.00000 151 -1.7458 2.00000 152 -1.7335 2.00000 153 -1.7286 2.00000 154 -1.7240 2.00000 155 -1.7230 2.00000 156 -1.7048 2.00000 157 -1.6927 2.00000 158 -1.6312 2.00000 159 -1.5560 2.00000 160 -1.5357 2.00000 161 3.8853 0.00000 162 4.3205 0.00000 163 4.3645 0.00000 164 5.2000 0.00000 165 5.7586 0.00000 166 6.3851 0.00000 167 6.8420 0.00000 168 6.8759 0.00000 169 6.9076 0.00000 170 7.0655 0.00000 171 7.1000 0.00000 172 7.1796 0.00000 173 7.1985 0.00000 174 7.2166 0.00000 175 7.2742 0.00000 176 7.2930 0.00000 177 7.4022 0.00000 178 7.4134 0.00000 179 7.5973 0.00000 180 7.8042 0.00000 181 7.8093 0.00000 182 7.9101 0.00000 183 7.9621 0.00000 184 8.0317 0.00000 185 8.1689 0.00000 186 8.1886 0.00000 187 8.2605 0.00000 188 8.3289 0.00000 189 8.5099 0.00000 190 8.5538 0.00000 191 8.5927 0.00000 192 8.6858 0.00000 193 8.6889 0.00000 194 8.7395 0.00000 195 9.0205 0.00000 196 9.0405 0.00000 197 9.0452 0.00000 198 9.1784 0.00000 199 9.2121 0.00000 200 9.2309 0.00000 201 9.2475 0.00000 202 9.3905 0.00000 203 9.4356 0.00000 204 9.5180 0.00000 205 9.5613 0.00000 206 9.6004 0.00000 207 9.6346 0.00000 208 9.6442 0.00000 209 9.8050 0.00000 210 9.8166 0.00000 211 9.8665 0.00000 212 9.8721 0.00000 213 10.1417 0.00000 214 10.2689 0.00000 215 10.3316 0.00000 216 10.3480 0.00000 217 10.3925 0.00000 218 10.4580 0.00000 219 10.4765 0.00000 220 10.5845 0.00000 221 10.6830 0.00000 222 10.6872 0.00000 223 10.7098 0.00000 224 10.7831 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1104 2.00000 2 -24.1095 2.00000 3 -24.1087 2.00000 4 -24.1073 2.00000 5 -20.5652 2.00000 6 -20.5629 2.00000 7 -20.4353 2.00000 8 -20.4181 2.00000 9 -20.3244 2.00000 10 -20.3117 2.00000 11 -20.2673 2.00000 12 -20.2394 2.00000 13 -20.2045 2.00000 14 -20.1526 2.00000 15 -20.1465 2.00000 16 -20.1193 2.00000 17 -20.1010 2.00000 18 -20.0763 2.00000 19 -20.0596 2.00000 20 -20.0435 2.00000 21 -20.0211 2.00000 22 -20.0029 2.00000 23 -19.9862 2.00000 24 -19.9231 2.00000 25 -19.9112 2.00000 26 -19.8912 2.00000 27 -19.8646 2.00000 28 -19.8503 2.00000 29 -19.7771 2.00000 30 -19.7609 2.00000 31 -19.7440 2.00000 32 -19.7326 2.00000 33 -19.7107 2.00000 34 -19.6878 2.00000 35 -19.6728 2.00000 36 -19.6586 2.00000 37 -19.5902 2.00000 38 -19.5552 2.00000 39 -19.5227 2.00000 40 -19.4994 2.00000 41 -10.2452 2.00000 42 -10.1953 2.00000 43 -10.1611 2.00000 44 -10.1006 2.00000 45 -8.7274 2.00000 46 -8.7068 2.00000 47 -8.5995 2.00000 48 -8.5596 2.00000 49 -8.5241 2.00000 50 -8.4547 2.00000 51 -8.4179 2.00000 52 -8.3702 2.00000 53 -8.3403 2.00000 54 -8.3240 2.00000 55 -8.2915 2.00000 56 -8.2711 2.00000 57 -8.1942 2.00000 58 -8.1928 2.00000 59 -8.1668 2.00000 60 -8.1019 2.00000 61 -8.0902 2.00000 62 -8.0564 2.00000 63 -8.0156 2.00000 64 -7.9442 2.00000 65 -7.9392 2.00000 66 -7.8728 2.00000 67 -7.7895 2.00000 68 -7.7048 2.00000 69 -7.1066 2.00000 70 -7.0903 2.00000 71 -6.9744 2.00000 72 -6.9602 2.00000 73 -6.8819 2.00000 74 -6.8642 2.00000 75 -6.7879 2.00000 76 -6.7744 2.00000 77 -6.6210 2.00000 78 -6.5908 2.00000 79 -6.5043 2.00000 80 -6.4966 2.00000 81 -6.1536 2.00000 82 -6.1504 2.00000 83 -5.9668 2.00000 84 -5.9570 2.00000 85 -5.3957 2.00000 86 -5.3838 2.00000 87 -5.2241 2.00000 88 -5.1090 2.00000 89 -5.0407 2.00000 90 -5.0127 2.00000 91 -4.9651 2.00000 92 -4.9508 2.00000 93 -4.8927 2.00000 94 -4.8068 2.00000 95 -4.7046 2.00000 96 -4.6840 2.00000 97 -4.6644 2.00000 98 -4.6131 2.00000 99 -4.6028 2.00000 100 -4.5589 2.00000 101 -4.4932 2.00000 102 -4.4466 2.00000 103 -4.4337 2.00000 104 -4.3904 2.00000 105 -3.9917 2.00000 106 -3.9645 2.00000 107 -3.8767 2.00000 108 -3.8475 2.00000 109 -3.8260 2.00000 110 -3.7834 2.00000 111 -3.7358 2.00000 112 -3.7262 2.00000 113 -3.6611 2.00000 114 -3.5678 2.00000 115 -3.5612 2.00000 116 -3.5297 2.00000 117 -3.4997 2.00000 118 -3.4689 2.00000 119 -3.4496 2.00000 120 -3.4284 2.00000 121 -3.4025 2.00000 122 -3.3818 2.00000 123 -3.3504 2.00000 124 -3.3226 2.00000 125 -3.1061 2.00000 126 -3.1014 2.00000 127 -2.8687 2.00000 128 -2.8558 2.00000 129 -2.7153 2.00000 130 -2.7044 2.00000 131 -2.4789 2.00000 132 -2.4430 2.00000 133 -2.4381 2.00000 134 -2.3950 2.00000 135 -2.3478 2.00000 136 -2.3141 2.00000 137 -2.2980 2.00000 138 -2.2688 2.00000 139 -2.2450 2.00000 140 -2.1850 2.00000 141 -2.1321 2.00000 142 -2.1241 2.00000 143 -2.0491 2.00000 144 -2.0074 2.00000 145 -1.9206 2.00000 146 -1.8820 2.00000 147 -1.8303 2.00000 148 -1.8154 2.00000 149 -1.7825 2.00000 150 -1.7711 2.00000 151 -1.7569 2.00000 152 -1.7505 2.00000 153 -1.7427 2.00000 154 -1.7217 2.00000 155 -1.7153 2.00000 156 -1.6776 2.00000 157 -1.6420 2.00000 158 -1.6262 2.00000 159 -1.5887 2.00000 160 -1.4863 2.00000 161 4.6947 0.00000 162 4.9585 0.00000 163 5.1412 0.00000 164 5.7133 0.00000 165 6.1685 0.00000 166 6.3262 0.00000 167 6.4875 0.00000 168 6.5024 0.00000 169 6.8715 0.00000 170 6.8777 0.00000 171 6.9102 0.00000 172 7.0137 0.00000 173 7.1405 0.00000 174 7.1996 0.00000 175 7.3389 0.00000 176 7.4038 0.00000 177 7.4356 0.00000 178 7.4862 0.00000 179 7.5388 0.00000 180 7.5845 0.00000 181 7.6447 0.00000 182 7.6879 0.00000 183 7.8358 0.00000 184 7.9245 0.00000 185 7.9520 0.00000 186 7.9944 0.00000 187 8.0489 0.00000 188 8.1144 0.00000 189 8.2428 0.00000 190 8.3001 0.00000 191 8.3630 0.00000 192 8.4608 0.00000 193 8.5077 0.00000 194 8.6210 0.00000 195 8.7591 0.00000 196 8.8566 0.00000 197 8.9143 0.00000 198 8.9837 0.00000 199 9.0706 0.00000 200 9.1485 0.00000 201 9.3231 0.00000 202 9.3928 0.00000 203 9.4084 0.00000 204 9.4257 0.00000 205 9.5445 0.00000 206 9.6621 0.00000 207 9.7324 0.00000 208 9.7918 0.00000 209 9.8990 0.00000 210 9.9803 0.00000 211 10.0677 0.00000 212 10.1794 0.00000 213 10.2251 0.00000 214 10.2936 0.00000 215 10.3670 0.00000 216 10.3967 0.00000 217 10.4761 0.00000 218 10.5122 0.00000 219 10.5913 0.00000 220 10.6389 0.00000 221 10.6798 0.00000 222 10.7006 0.00000 223 10.7868 0.00000 224 10.8916 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1084 2.00000 2 -24.1075 2.00000 3 -24.1068 2.00000 4 -24.1060 2.00000 5 -20.5460 2.00000 6 -20.5429 2.00000 7 -20.4549 2.00000 8 -20.4511 2.00000 9 -20.3397 2.00000 10 -20.3260 2.00000 11 -20.2792 2.00000 12 -20.2615 2.00000 13 -20.1928 2.00000 14 -20.1798 2.00000 15 -20.1734 2.00000 16 -20.1318 2.00000 17 -20.0764 2.00000 18 -20.0725 2.00000 19 -20.0716 2.00000 20 -20.0595 2.00000 21 -20.0463 2.00000 22 -20.0163 2.00000 23 -19.9703 2.00000 24 -19.9699 2.00000 25 -19.9098 2.00000 26 -19.8844 2.00000 27 -19.8339 2.00000 28 -19.8231 2.00000 29 -19.7781 2.00000 30 -19.7512 2.00000 31 -19.7187 2.00000 32 -19.7107 2.00000 33 -19.7084 2.00000 34 -19.6884 2.00000 35 -19.6842 2.00000 36 -19.6802 2.00000 37 -19.5191 2.00000 38 -19.5179 2.00000 39 -19.5070 2.00000 40 -19.5064 2.00000 41 -10.2588 2.00000 42 -10.2560 2.00000 43 -10.2014 2.00000 44 -10.1981 2.00000 45 -8.7105 2.00000 46 -8.6571 2.00000 47 -8.6196 2.00000 48 -8.5091 2.00000 49 -8.5090 2.00000 50 -8.4604 2.00000 51 -8.4477 2.00000 52 -8.3980 2.00000 53 -8.3814 2.00000 54 -8.3572 2.00000 55 -8.2835 2.00000 56 -8.2457 2.00000 57 -8.2099 2.00000 58 -8.1800 2.00000 59 -8.1693 2.00000 60 -8.1297 2.00000 61 -8.0626 2.00000 62 -8.0533 2.00000 63 -8.0114 2.00000 64 -7.9510 2.00000 65 -7.7165 2.00000 66 -7.7159 2.00000 67 -7.6389 2.00000 68 -7.6374 2.00000 69 -7.1951 2.00000 70 -7.1861 2.00000 71 -7.0910 2.00000 72 -7.0647 2.00000 73 -6.7872 2.00000 74 -6.7671 2.00000 75 -6.7497 2.00000 76 -6.6931 2.00000 77 -6.6717 2.00000 78 -6.5734 2.00000 79 -6.4782 2.00000 80 -6.4438 2.00000 81 -6.1911 2.00000 82 -6.1901 2.00000 83 -5.9882 2.00000 84 -5.9843 2.00000 85 -5.3697 2.00000 86 -5.3639 2.00000 87 -5.2309 2.00000 88 -5.2174 2.00000 89 -5.0409 2.00000 90 -5.0192 2.00000 91 -5.0091 2.00000 92 -4.9027 2.00000 93 -4.8831 2.00000 94 -4.8755 2.00000 95 -4.7875 2.00000 96 -4.6994 2.00000 97 -4.6271 2.00000 98 -4.5958 2.00000 99 -4.5686 2.00000 100 -4.5253 2.00000 101 -4.5006 2.00000 102 -4.4959 2.00000 103 -4.3680 2.00000 104 -4.3604 2.00000 105 -4.0622 2.00000 106 -4.0042 2.00000 107 -3.9531 2.00000 108 -3.8497 2.00000 109 -3.8365 2.00000 110 -3.8154 2.00000 111 -3.7661 2.00000 112 -3.7435 2.00000 113 -3.7150 2.00000 114 -3.6253 2.00000 115 -3.5667 2.00000 116 -3.5155 2.00000 117 -3.5095 2.00000 118 -3.4663 2.00000 119 -3.4346 2.00000 120 -3.4209 2.00000 121 -3.3963 2.00000 122 -3.3682 2.00000 123 -3.3294 2.00000 124 -3.3150 2.00000 125 -3.0459 2.00000 126 -3.0339 2.00000 127 -2.9074 2.00000 128 -2.8915 2.00000 129 -2.6863 2.00000 130 -2.6852 2.00000 131 -2.4970 2.00000 132 -2.4775 2.00000 133 -2.4454 2.00000 134 -2.4269 2.00000 135 -2.3098 2.00000 136 -2.2996 2.00000 137 -2.2927 2.00000 138 -2.2678 2.00000 139 -2.1831 2.00000 140 -2.1815 2.00000 141 -2.1302 2.00000 142 -2.1276 2.00000 143 -2.0699 2.00000 144 -2.0285 2.00000 145 -1.9704 2.00000 146 -1.9449 2.00000 147 -1.8680 2.00000 148 -1.8090 2.00000 149 -1.8060 2.00000 150 -1.7833 2.00000 151 -1.7591 2.00000 152 -1.7549 2.00000 153 -1.7429 2.00000 154 -1.7154 2.00000 155 -1.6980 2.00000 156 -1.6679 2.00000 157 -1.6151 2.00000 158 -1.5920 2.00000 159 -1.5488 2.00000 160 -1.5408 2.00000 161 5.0240 0.00000 162 5.3495 0.00000 163 5.3722 0.00000 164 6.0378 0.00000 165 6.3261 0.00000 166 6.4433 0.00000 167 6.5838 0.00000 168 6.5870 0.00000 169 6.8187 0.00000 170 6.9061 0.00000 171 6.9212 0.00000 172 6.9654 0.00000 173 6.9756 0.00000 174 7.0383 0.00000 175 7.1830 0.00000 176 7.2302 0.00000 177 7.3384 0.00000 178 7.3648 0.00000 179 7.4584 0.00000 180 7.4834 0.00000 181 7.6000 0.00000 182 7.6150 0.00000 183 7.6544 0.00000 184 7.7543 0.00000 185 7.7921 0.00000 186 7.8493 0.00000 187 7.8778 0.00000 188 7.9171 0.00000 189 7.9823 0.00000 190 8.0792 0.00000 191 8.3656 0.00000 192 8.3828 0.00000 193 8.5378 0.00000 194 8.5432 0.00000 195 8.6850 0.00000 196 8.7284 0.00000 197 8.8238 0.00000 198 8.9822 0.00000 199 9.0445 0.00000 200 9.3440 0.00000 201 9.4796 0.00000 202 9.5099 0.00000 203 9.5580 0.00000 204 9.6081 0.00000 205 9.7012 0.00000 206 9.7340 0.00000 207 9.9352 0.00000 208 9.9541 0.00000 209 9.9911 0.00000 210 10.0907 0.00000 211 10.1102 0.00000 212 10.2382 0.00000 213 10.2931 0.00000 214 10.3087 0.00000 215 10.3659 0.00000 216 10.3981 0.00000 217 10.5699 0.00000 218 10.6253 0.00000 219 10.6306 0.00000 220 10.6366 0.00000 221 10.6981 0.00000 222 10.7622 0.00000 223 10.8086 0.00000 224 10.8322 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1123 2.00000 2 -24.1115 2.00000 3 -24.1102 2.00000 4 -24.1093 2.00000 5 -20.5728 2.00000 6 -20.5706 2.00000 7 -20.4185 2.00000 8 -20.4017 2.00000 9 -20.3264 2.00000 10 -20.2940 2.00000 11 -20.2213 2.00000 12 -20.2074 2.00000 13 -20.2035 2.00000 14 -20.1518 2.00000 15 -20.1264 2.00000 16 -20.1235 2.00000 17 -20.0823 2.00000 18 -20.0592 2.00000 19 -20.0532 2.00000 20 -20.0268 2.00000 21 -20.0205 2.00000 22 -19.9773 2.00000 23 -19.9721 2.00000 24 -19.9385 2.00000 25 -19.9146 2.00000 26 -19.9093 2.00000 27 -19.8587 2.00000 28 -19.8544 2.00000 29 -19.7873 2.00000 30 -19.7811 2.00000 31 -19.7568 2.00000 32 -19.7314 2.00000 33 -19.7246 2.00000 34 -19.6965 2.00000 35 -19.6888 2.00000 36 -19.6702 2.00000 37 -19.6019 2.00000 38 -19.5856 2.00000 39 -19.5634 2.00000 40 -19.5308 2.00000 41 -10.1609 2.00000 42 -10.1106 2.00000 43 -10.0897 2.00000 44 -10.0324 2.00000 45 -8.7316 2.00000 46 -8.7181 2.00000 47 -8.5877 2.00000 48 -8.5872 2.00000 49 -8.5431 2.00000 50 -8.5050 2.00000 51 -8.4515 2.00000 52 -8.4395 2.00000 53 -8.3658 2.00000 54 -8.3548 2.00000 55 -8.3229 2.00000 56 -8.2693 2.00000 57 -8.2197 2.00000 58 -8.1979 2.00000 59 -8.1884 2.00000 60 -8.1320 2.00000 61 -8.0613 2.00000 62 -8.0359 2.00000 63 -7.9647 2.00000 64 -7.9364 2.00000 65 -7.8879 2.00000 66 -7.8295 2.00000 67 -7.8190 2.00000 68 -7.7905 2.00000 69 -7.2212 2.00000 70 -7.1510 2.00000 71 -7.0424 2.00000 72 -6.9893 2.00000 73 -6.9712 2.00000 74 -6.9240 2.00000 75 -6.7827 2.00000 76 -6.7077 2.00000 77 -6.6521 2.00000 78 -6.6343 2.00000 79 -6.5553 2.00000 80 -6.5120 2.00000 81 -6.0605 2.00000 82 -6.0518 2.00000 83 -5.9364 2.00000 84 -5.9224 2.00000 85 -5.3910 2.00000 86 -5.3590 2.00000 87 -5.1711 2.00000 88 -5.1624 2.00000 89 -5.1154 2.00000 90 -5.0436 2.00000 91 -4.9390 2.00000 92 -4.9040 2.00000 93 -4.8442 2.00000 94 -4.8296 2.00000 95 -4.7508 2.00000 96 -4.7384 2.00000 97 -4.7160 2.00000 98 -4.6219 2.00000 99 -4.5764 2.00000 100 -4.5492 2.00000 101 -4.4930 2.00000 102 -4.4854 2.00000 103 -4.3666 2.00000 104 -4.3527 2.00000 105 -3.9130 2.00000 106 -3.8614 2.00000 107 -3.8323 2.00000 108 -3.7930 2.00000 109 -3.7839 2.00000 110 -3.7489 2.00000 111 -3.7148 2.00000 112 -3.7057 2.00000 113 -3.6404 2.00000 114 -3.6139 2.00000 115 -3.5526 2.00000 116 -3.5018 2.00000 117 -3.4686 2.00000 118 -3.4519 2.00000 119 -3.4394 2.00000 120 -3.4228 2.00000 121 -3.3924 2.00000 122 -3.3835 2.00000 123 -3.3476 2.00000 124 -3.3400 2.00000 125 -3.1045 2.00000 126 -3.0981 2.00000 127 -2.9200 2.00000 128 -2.9117 2.00000 129 -2.7499 2.00000 130 -2.7392 2.00000 131 -2.4514 2.00000 132 -2.4323 2.00000 133 -2.4044 2.00000 134 -2.3775 2.00000 135 -2.3687 2.00000 136 -2.3238 2.00000 137 -2.2960 2.00000 138 -2.2561 2.00000 139 -2.2313 2.00000 140 -2.1799 2.00000 141 -2.1280 2.00000 142 -2.1073 2.00000 143 -2.0346 2.00000 144 -2.0103 2.00000 145 -1.8937 2.00000 146 -1.8423 2.00000 147 -1.8239 2.00000 148 -1.7974 2.00000 149 -1.7771 2.00000 150 -1.7661 2.00000 151 -1.7508 2.00000 152 -1.7410 2.00000 153 -1.7397 2.00000 154 -1.7179 2.00000 155 -1.6954 2.00000 156 -1.6831 2.00000 157 -1.6707 2.00000 158 -1.6485 2.00000 159 -1.5841 2.00000 160 -1.5137 2.00000 161 4.3289 0.00000 162 4.6177 0.00000 163 4.8267 0.00000 164 5.4356 0.00000 165 5.9885 0.00000 166 6.4161 0.00000 167 6.6718 0.00000 168 6.7753 0.00000 169 6.9232 0.00000 170 6.9341 0.00000 171 7.0299 0.00000 172 7.0888 0.00000 173 7.1573 0.00000 174 7.2471 0.00000 175 7.3049 0.00000 176 7.3306 0.00000 177 7.3744 0.00000 178 7.4152 0.00000 179 7.5898 0.00000 180 7.6497 0.00000 181 7.8020 0.00000 182 7.8200 0.00000 183 7.9189 0.00000 184 7.9376 0.00000 185 8.0085 0.00000 186 8.0410 0.00000 187 8.1235 0.00000 188 8.2571 0.00000 189 8.3108 0.00000 190 8.4058 0.00000 191 8.4592 0.00000 192 8.5126 0.00000 193 8.6107 0.00000 194 8.7351 0.00000 195 8.7696 0.00000 196 8.8219 0.00000 197 8.8653 0.00000 198 8.9565 0.00000 199 9.0399 0.00000 200 9.1947 0.00000 201 9.2717 0.00000 202 9.3084 0.00000 203 9.3968 0.00000 204 9.4646 0.00000 205 9.5122 0.00000 206 9.6545 0.00000 207 9.6860 0.00000 208 9.7625 0.00000 209 9.8408 0.00000 210 9.9087 0.00000 211 10.0310 0.00000 212 10.0805 0.00000 213 10.2157 0.00000 214 10.2573 0.00000 215 10.3082 0.00000 216 10.3632 0.00000 217 10.4953 0.00000 218 10.5250 0.00000 219 10.5704 0.00000 220 10.5901 0.00000 221 10.6434 0.00000 222 10.6799 0.00000 223 10.7789 0.00000 224 10.8717 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1071 2.00000 2 -24.1067 2.00000 3 -24.1055 2.00000 4 -24.1048 2.00000 5 -20.5541 2.00000 6 -20.5540 2.00000 7 -20.4592 2.00000 8 -20.4565 2.00000 9 -20.3129 2.00000 10 -20.2968 2.00000 11 -20.2593 2.00000 12 -20.2372 2.00000 13 -20.2190 2.00000 14 -20.1793 2.00000 15 -20.1536 2.00000 16 -20.1489 2.00000 17 -20.0962 2.00000 18 -20.0732 2.00000 19 -20.0563 2.00000 20 -20.0396 2.00000 21 -20.0204 2.00000 22 -19.9939 2.00000 23 -19.9854 2.00000 24 -19.9668 2.00000 25 -19.9424 2.00000 26 -19.9169 2.00000 27 -19.8902 2.00000 28 -19.8617 2.00000 29 -19.7738 2.00000 30 -19.7657 2.00000 31 -19.7464 2.00000 32 -19.7212 2.00000 33 -19.7046 2.00000 34 -19.6774 2.00000 35 -19.6751 2.00000 36 -19.6540 2.00000 37 -19.5264 2.00000 38 -19.5115 2.00000 39 -19.5018 2.00000 40 -19.4726 2.00000 41 -10.2738 2.00000 42 -10.2205 2.00000 43 -10.1843 2.00000 44 -10.1252 2.00000 45 -8.6824 2.00000 46 -8.6545 2.00000 47 -8.5975 2.00000 48 -8.5305 2.00000 49 -8.5137 2.00000 50 -8.4800 2.00000 51 -8.4633 2.00000 52 -8.3919 2.00000 53 -8.3665 2.00000 54 -8.3177 2.00000 55 -8.2966 2.00000 56 -8.2247 2.00000 57 -8.2033 2.00000 58 -8.1433 2.00000 59 -8.1231 2.00000 60 -8.0867 2.00000 61 -8.0519 2.00000 62 -8.0133 2.00000 63 -7.9518 2.00000 64 -7.9106 2.00000 65 -7.7624 2.00000 66 -7.7230 2.00000 67 -7.6859 2.00000 68 -7.6715 2.00000 69 -7.1931 2.00000 70 -7.1104 2.00000 71 -7.0626 2.00000 72 -7.0392 2.00000 73 -6.9801 2.00000 74 -6.9625 2.00000 75 -6.8111 2.00000 76 -6.7995 2.00000 77 -6.6070 2.00000 78 -6.5836 2.00000 79 -6.5402 2.00000 80 -6.4823 2.00000 81 -6.1248 2.00000 82 -6.1191 2.00000 83 -5.9695 2.00000 84 -5.9504 2.00000 85 -5.3476 2.00000 86 -5.3300 2.00000 87 -5.2140 2.00000 88 -5.1399 2.00000 89 -5.1062 2.00000 90 -5.0582 2.00000 91 -4.9991 2.00000 92 -4.9849 2.00000 93 -4.9445 2.00000 94 -4.9098 2.00000 95 -4.9052 2.00000 96 -4.8166 2.00000 97 -4.7691 2.00000 98 -4.7324 2.00000 99 -4.6702 2.00000 100 -4.6357 2.00000 101 -4.4803 2.00000 102 -4.4282 2.00000 103 -4.3585 2.00000 104 -4.3425 2.00000 105 -3.9058 2.00000 106 -3.8934 2.00000 107 -3.8724 2.00000 108 -3.8416 2.00000 109 -3.8100 2.00000 110 -3.7458 2.00000 111 -3.7397 2.00000 112 -3.6936 2.00000 113 -3.6747 2.00000 114 -3.5621 2.00000 115 -3.5479 2.00000 116 -3.4986 2.00000 117 -3.4743 2.00000 118 -3.4701 2.00000 119 -3.4497 2.00000 120 -3.4329 2.00000 121 -3.3665 2.00000 122 -3.3651 2.00000 123 -3.3226 2.00000 124 -3.3188 2.00000 125 -3.0742 2.00000 126 -3.0719 2.00000 127 -2.8148 2.00000 128 -2.8061 2.00000 129 -2.6453 2.00000 130 -2.6146 2.00000 131 -2.5207 2.00000 132 -2.4883 2.00000 133 -2.4700 2.00000 134 -2.3946 2.00000 135 -2.3743 2.00000 136 -2.3349 2.00000 137 -2.3009 2.00000 138 -2.2907 2.00000 139 -2.2619 2.00000 140 -2.2439 2.00000 141 -2.1620 2.00000 142 -2.1243 2.00000 143 -2.0427 2.00000 144 -2.0138 2.00000 145 -1.9581 2.00000 146 -1.8891 2.00000 147 -1.8271 2.00000 148 -1.8074 2.00000 149 -1.7879 2.00000 150 -1.7802 2.00000 151 -1.7437 2.00000 152 -1.7265 2.00000 153 -1.7124 2.00000 154 -1.7073 2.00000 155 -1.6872 2.00000 156 -1.6758 2.00000 157 -1.6468 2.00000 158 -1.6356 2.00000 159 -1.6242 2.00000 160 -1.5337 2.00000 161 5.0829 0.00000 162 5.2202 0.00000 163 5.5196 0.00000 164 5.8345 0.00000 165 6.3293 0.00000 166 6.4065 0.00000 167 6.4945 0.00000 168 6.6406 0.00000 169 6.7509 0.00000 170 6.7998 0.00000 171 6.9229 0.00000 172 7.0500 0.00000 173 7.1083 0.00000 174 7.1756 0.00000 175 7.2044 0.00000 176 7.3196 0.00000 177 7.3925 0.00000 178 7.4082 0.00000 179 7.4198 0.00000 180 7.5207 0.00000 181 7.5905 0.00000 182 7.5986 0.00000 183 7.7195 0.00000 184 7.7575 0.00000 185 7.7921 0.00000 186 7.8523 0.00000 187 7.8987 0.00000 188 8.0061 0.00000 189 8.0986 0.00000 190 8.1986 0.00000 191 8.2249 0.00000 192 8.2996 0.00000 193 8.4220 0.00000 194 8.5389 0.00000 195 8.5877 0.00000 196 8.6817 0.00000 197 8.7856 0.00000 198 8.8694 0.00000 199 8.9061 0.00000 200 8.9432 0.00000 201 9.2198 0.00000 202 9.2876 0.00000 203 9.3324 0.00000 204 9.5528 0.00000 205 9.6670 0.00000 206 9.7058 0.00000 207 9.7814 0.00000 208 9.7947 0.00000 209 9.9764 0.00000 210 10.0184 0.00000 211 10.0955 0.00000 212 10.1359 0.00000 213 10.2340 0.00000 214 10.3416 0.00000 215 10.3820 0.00000 216 10.4209 0.00000 217 10.5180 0.00000 218 10.5339 0.00000 219 10.6227 0.00000 220 10.6304 0.00000 221 10.7395 0.00000 222 10.8472 0.00000 223 10.8723 0.00000 224 10.9124 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1043 2.00000 2 -24.1036 2.00000 3 -24.1031 2.00000 4 -24.1024 2.00000 5 -20.5328 2.00000 6 -20.5315 2.00000 7 -20.5105 2.00000 8 -20.5092 2.00000 9 -20.2920 2.00000 10 -20.2677 2.00000 11 -20.2378 2.00000 12 -20.2271 2.00000 13 -20.2097 2.00000 14 -20.1938 2.00000 15 -20.1764 2.00000 16 -20.1627 2.00000 17 -20.1242 2.00000 18 -20.0977 2.00000 19 -20.0542 2.00000 20 -20.0397 2.00000 21 -20.0281 2.00000 22 -20.0278 2.00000 23 -20.0138 2.00000 24 -19.9989 2.00000 25 -19.9640 2.00000 26 -19.9186 2.00000 27 -19.8692 2.00000 28 -19.8513 2.00000 29 -19.7993 2.00000 30 -19.7766 2.00000 31 -19.7359 2.00000 32 -19.7061 2.00000 33 -19.6836 2.00000 34 -19.6811 2.00000 35 -19.6561 2.00000 36 -19.6449 2.00000 37 -19.4892 2.00000 38 -19.4832 2.00000 39 -19.4605 2.00000 40 -19.4563 2.00000 41 -10.3092 2.00000 42 -10.2816 2.00000 43 -10.1991 2.00000 44 -10.1674 2.00000 45 -8.6205 2.00000 46 -8.6184 2.00000 47 -8.6112 2.00000 48 -8.6014 2.00000 49 -8.4528 2.00000 50 -8.4381 2.00000 51 -8.3979 2.00000 52 -8.3749 2.00000 53 -8.3396 2.00000 54 -8.3180 2.00000 55 -8.2330 2.00000 56 -8.2300 2.00000 57 -8.2038 2.00000 58 -8.1923 2.00000 59 -8.0926 2.00000 60 -8.0916 2.00000 61 -8.0555 2.00000 62 -7.9673 2.00000 63 -7.8652 2.00000 64 -7.8438 2.00000 65 -7.7207 2.00000 66 -7.6804 2.00000 67 -7.5620 2.00000 68 -7.5517 2.00000 69 -7.2158 2.00000 70 -7.2015 2.00000 71 -7.1794 2.00000 72 -7.1211 2.00000 73 -7.0984 2.00000 74 -7.0456 2.00000 75 -6.8730 2.00000 76 -6.8621 2.00000 77 -6.5265 2.00000 78 -6.5023 2.00000 79 -6.4199 2.00000 80 -6.4068 2.00000 81 -6.1169 2.00000 82 -6.0944 2.00000 83 -5.9620 2.00000 84 -5.9609 2.00000 85 -5.3322 2.00000 86 -5.3088 2.00000 87 -5.2278 2.00000 88 -5.2239 2.00000 89 -5.1341 2.00000 90 -5.1161 2.00000 91 -5.0931 2.00000 92 -5.0124 2.00000 93 -4.9892 2.00000 94 -4.9805 2.00000 95 -4.9456 2.00000 96 -4.9115 2.00000 97 -4.8875 2.00000 98 -4.7860 2.00000 99 -4.7272 2.00000 100 -4.6802 2.00000 101 -4.5307 2.00000 102 -4.3602 2.00000 103 -4.3513 2.00000 104 -4.2764 2.00000 105 -3.9731 2.00000 106 -3.9219 2.00000 107 -3.8922 2.00000 108 -3.8351 2.00000 109 -3.7655 2.00000 110 -3.7327 2.00000 111 -3.6843 2.00000 112 -3.6730 2.00000 113 -3.5654 2.00000 114 -3.5483 2.00000 115 -3.5053 2.00000 116 -3.4891 2.00000 117 -3.4885 2.00000 118 -3.4748 2.00000 119 -3.4641 2.00000 120 -3.4631 2.00000 121 -3.3609 2.00000 122 -3.3400 2.00000 123 -3.3254 2.00000 124 -3.3124 2.00000 125 -3.0544 2.00000 126 -3.0515 2.00000 127 -2.7583 2.00000 128 -2.7541 2.00000 129 -2.5754 2.00000 130 -2.5486 2.00000 131 -2.5379 2.00000 132 -2.5031 2.00000 133 -2.4865 2.00000 134 -2.4182 2.00000 135 -2.4085 2.00000 136 -2.3504 2.00000 137 -2.3151 2.00000 138 -2.3031 2.00000 139 -2.2768 2.00000 140 -2.2551 2.00000 141 -2.2066 2.00000 142 -2.1962 2.00000 143 -2.0437 2.00000 144 -1.9895 2.00000 145 -1.9674 2.00000 146 -1.9131 2.00000 147 -1.8320 2.00000 148 -1.8158 2.00000 149 -1.7991 2.00000 150 -1.7577 2.00000 151 -1.7477 2.00000 152 -1.7269 2.00000 153 -1.7253 2.00000 154 -1.6928 2.00000 155 -1.6819 2.00000 156 -1.6758 2.00000 157 -1.6529 2.00000 158 -1.6242 2.00000 159 -1.5940 2.00000 160 -1.5830 2.00000 161 5.8566 0.00000 162 5.8589 0.00000 163 6.0259 0.00000 164 6.0406 0.00000 165 6.2225 0.00000 166 6.2971 0.00000 167 6.3711 0.00000 168 6.5975 0.00000 169 6.6194 0.00000 170 6.7723 0.00000 171 6.8654 0.00000 172 6.9227 0.00000 173 7.0163 0.00000 174 7.0709 0.00000 175 7.1484 0.00000 176 7.2003 0.00000 177 7.3180 0.00000 178 7.4045 0.00000 179 7.4271 0.00000 180 7.4395 0.00000 181 7.4718 0.00000 182 7.5460 0.00000 183 7.5958 0.00000 184 7.6623 0.00000 185 7.7754 0.00000 186 7.7824 0.00000 187 7.7938 0.00000 188 7.8228 0.00000 189 7.8726 0.00000 190 8.0037 0.00000 191 8.0401 0.00000 192 8.2058 0.00000 193 8.2404 0.00000 194 8.4382 0.00000 195 8.4948 0.00000 196 8.5191 0.00000 197 8.5966 0.00000 198 8.6962 0.00000 199 8.7749 0.00000 200 8.9044 0.00000 201 8.9682 0.00000 202 9.3015 0.00000 203 9.3110 0.00000 204 9.5686 0.00000 205 9.6715 0.00000 206 9.6861 0.00000 207 9.9951 0.00000 208 9.9976 0.00000 209 10.0232 0.00000 210 10.0638 0.00000 211 10.1150 0.00000 212 10.1826 0.00000 213 10.3129 0.00000 214 10.3614 0.00000 215 10.4896 0.00000 216 10.5237 0.00000 217 10.6513 0.00000 218 10.7439 0.00000 219 10.7718 0.00000 220 10.8514 0.00000 221 10.8678 0.00000 222 10.9593 0.00000 223 11.0124 0.00000 224 11.1478 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1074 2.00000 2 -24.1068 2.00000 3 -24.1060 2.00000 4 -24.1047 2.00000 5 -20.5546 2.00000 6 -20.5528 2.00000 7 -20.4583 2.00000 8 -20.4502 2.00000 9 -20.3148 2.00000 10 -20.3020 2.00000 11 -20.2860 2.00000 12 -20.2586 2.00000 13 -20.2323 2.00000 14 -20.1863 2.00000 15 -20.1490 2.00000 16 -20.1323 2.00000 17 -20.1126 2.00000 18 -20.0875 2.00000 19 -20.0537 2.00000 20 -20.0392 2.00000 21 -20.0202 2.00000 22 -20.0103 2.00000 23 -19.9753 2.00000 24 -19.9549 2.00000 25 -19.9205 2.00000 26 -19.9119 2.00000 27 -19.8725 2.00000 28 -19.8499 2.00000 29 -19.7794 2.00000 30 -19.7506 2.00000 31 -19.7357 2.00000 32 -19.7271 2.00000 33 -19.6972 2.00000 34 -19.6847 2.00000 35 -19.6686 2.00000 36 -19.6525 2.00000 37 -19.5309 2.00000 38 -19.5221 2.00000 39 -19.4873 2.00000 40 -19.4686 2.00000 41 -10.3057 2.00000 42 -10.2394 2.00000 43 -10.2242 2.00000 44 -10.1499 2.00000 45 -8.7028 2.00000 46 -8.6605 2.00000 47 -8.6213 2.00000 48 -8.5300 2.00000 49 -8.4982 2.00000 50 -8.4598 2.00000 51 -8.4185 2.00000 52 -8.3835 2.00000 53 -8.3611 2.00000 54 -8.3214 2.00000 55 -8.3018 2.00000 56 -8.2245 2.00000 57 -8.1952 2.00000 58 -8.1688 2.00000 59 -8.1285 2.00000 60 -8.0845 2.00000 61 -8.0735 2.00000 62 -8.0364 2.00000 63 -7.9924 2.00000 64 -7.9739 2.00000 65 -7.8213 2.00000 66 -7.7975 2.00000 67 -7.6555 2.00000 68 -7.5831 2.00000 69 -7.1359 2.00000 70 -7.0711 2.00000 71 -6.9983 2.00000 72 -6.9281 2.00000 73 -6.9078 2.00000 74 -6.8731 2.00000 75 -6.8465 2.00000 76 -6.7536 2.00000 77 -6.6543 2.00000 78 -6.5662 2.00000 79 -6.5244 2.00000 80 -6.4477 2.00000 81 -6.1811 2.00000 82 -6.1768 2.00000 83 -5.9925 2.00000 84 -5.9798 2.00000 85 -5.3872 2.00000 86 -5.3614 2.00000 87 -5.2566 2.00000 88 -5.1372 2.00000 89 -5.0868 2.00000 90 -5.0370 2.00000 91 -4.9952 2.00000 92 -4.9647 2.00000 93 -4.9056 2.00000 94 -4.8421 2.00000 95 -4.7951 2.00000 96 -4.7814 2.00000 97 -4.7287 2.00000 98 -4.6636 2.00000 99 -4.6207 2.00000 100 -4.5905 2.00000 101 -4.4535 2.00000 102 -4.4453 2.00000 103 -4.4128 2.00000 104 -4.3607 2.00000 105 -3.9700 2.00000 106 -3.9615 2.00000 107 -3.9062 2.00000 108 -3.8770 2.00000 109 -3.8197 2.00000 110 -3.8019 2.00000 111 -3.7705 2.00000 112 -3.7552 2.00000 113 -3.7062 2.00000 114 -3.5684 2.00000 115 -3.5579 2.00000 116 -3.5071 2.00000 117 -3.4912 2.00000 118 -3.4791 2.00000 119 -3.4396 2.00000 120 -3.4226 2.00000 121 -3.3784 2.00000 122 -3.3582 2.00000 123 -3.3307 2.00000 124 -3.3242 2.00000 125 -3.0877 2.00000 126 -3.0779 2.00000 127 -2.7994 2.00000 128 -2.7917 2.00000 129 -2.6845 2.00000 130 -2.5950 2.00000 131 -2.5575 2.00000 132 -2.4987 2.00000 133 -2.4758 2.00000 134 -2.3607 2.00000 135 -2.3454 2.00000 136 -2.3262 2.00000 137 -2.2992 2.00000 138 -2.2878 2.00000 139 -2.2621 2.00000 140 -2.2142 2.00000 141 -2.1876 2.00000 142 -2.1368 2.00000 143 -2.0351 2.00000 144 -2.0178 2.00000 145 -1.9637 2.00000 146 -1.9001 2.00000 147 -1.8345 2.00000 148 -1.8276 2.00000 149 -1.7915 2.00000 150 -1.7829 2.00000 151 -1.7534 2.00000 152 -1.7297 2.00000 153 -1.7273 2.00000 154 -1.7075 2.00000 155 -1.6985 2.00000 156 -1.6682 2.00000 157 -1.6358 2.00000 158 -1.6262 2.00000 159 -1.6139 2.00000 160 -1.4977 2.00000 161 5.3253 0.00000 162 5.4567 0.00000 163 5.6842 0.00000 164 5.9781 0.00000 165 6.0497 0.00000 166 6.1851 0.00000 167 6.3005 0.00000 168 6.5422 0.00000 169 6.6923 0.00000 170 6.7399 0.00000 171 6.7941 0.00000 172 7.0666 0.00000 173 7.1203 0.00000 174 7.1918 0.00000 175 7.2986 0.00000 176 7.3124 0.00000 177 7.3551 0.00000 178 7.4135 0.00000 179 7.4380 0.00000 180 7.5095 0.00000 181 7.5374 0.00000 182 7.6323 0.00000 183 7.6841 0.00000 184 7.7460 0.00000 185 7.8025 0.00000 186 7.8885 0.00000 187 7.9584 0.00000 188 7.9954 0.00000 189 8.0819 0.00000 190 8.1827 0.00000 191 8.2330 0.00000 192 8.3804 0.00000 193 8.4835 0.00000 194 8.5825 0.00000 195 8.6912 0.00000 196 8.7876 0.00000 197 8.8347 0.00000 198 8.9940 0.00000 199 9.0429 0.00000 200 9.1371 0.00000 201 9.2983 0.00000 202 9.4021 0.00000 203 9.4399 0.00000 204 9.5058 0.00000 205 9.5465 0.00000 206 9.6683 0.00000 207 9.7472 0.00000 208 9.8508 0.00000 209 9.8950 0.00000 210 10.0109 0.00000 211 10.0464 0.00000 212 10.0611 0.00000 213 10.1520 0.00000 214 10.2823 0.00000 215 10.4319 0.00000 216 10.4424 0.00000 217 10.5193 0.00000 218 10.5773 0.00000 219 10.5785 0.00000 220 10.6264 0.00000 221 10.6813 0.00000 222 10.7893 0.00000 223 10.8553 0.00000 224 10.9152 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.992 9.582 -0.000 -0.000 0.000 -0.000 -0.000 0.000 9.582 30.497 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 7.067 0.001 -0.000 10.434 0.001 -0.001 -0.000 -0.000 0.001 7.067 0.001 0.001 10.434 0.001 0.000 0.000 -0.000 0.001 7.067 -0.001 0.001 10.435 -0.000 -0.000 10.434 0.001 -0.001 14.546 0.002 -0.001 -0.000 -0.000 0.001 10.434 0.001 0.002 14.546 0.001 0.000 0.000 -0.001 0.001 10.435 -0.001 0.001 14.548 -0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.903 -0.046 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.002 0.007 -0.005 -0.046 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.110 -0.001 0.003 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.110 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.104 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.011 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011 0.046 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.019 0.005 -0.012 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.014 -0.015 -0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.012 -0.015 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2851970 Edisp (eV): -5.81596 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.03567 462.03567 462.03567 Ewald -3686.85482 -3120.44982 -3790.41891 -0.00000 0.00000 998.30505 Hartree 2568.12177 2815.16204 2558.92336 -0.00002 0.00001 414.29174 E(xc) -1474.32532 -1471.76159 -1474.83628 0.00023 0.00004 3.49333 Local -3383.87307 -4119.49632 -3299.58457 0.00312 -0.00005 -1260.31149 n-local -851.01099 -853.25508 -853.75811 -0.00071 0.00019 3.51130 augment 214.72633 210.03202 216.58885 -0.00201 -0.00046 -9.75676 Kinetic 6158.19233 6086.44057 6188.58822 -0.00021 0.00014 -148.94407 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.02691 -7.85159 -8.20586 0.00000 0.00000 0.24868 ------------------------------------------------------------------------------------- Total -1.01501 0.85589 -0.66762 0.00000 0.00000 0.83778 in kB -1.90289 1.60458 -1.25162 0.00000 0.00000 1.57062 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.61 direct lattice vectors reciprocal lattice vectors 9.978886084 0.000000000 -0.049402198 0.100290903 -0.139614265 0.016021427 4.989443042 3.581295929 -0.024701099 0.000000000 0.279228531 0.000000000 -3.823225278 0.000000000 23.932618708 0.000207023 0.000000000 0.041817049 length of vectors 9.979008371 6.141728791 24.236074141 0.172647312 0.279228531 0.041817562 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.119E-12 -.140E-12 0.736E-13 0.354E-14 -.274E-13 -.515E-13 0.536E-24 0.000E+00 0.233E-24 0.108E-12 0.177E-12 -.239E-12 0.746E-13 0.232E-12 0.604E-13 -.944E-15 0.102E-13 0.697E-13 0.491E-24 0.000E+00 0.000E+00 -.178E-12 -.258E-12 -.203E-11 0.205E-05 -.120E+01 0.459E-05 0.463E-11 0.835E+00 -.165E-11 -.171E-16 0.252E+00 -.429E-20 0.741E-07 -.196E-02 -.215E-06 -.205E-05 0.120E+01 -.459E-05 -.463E-11 -.835E+00 0.156E-11 0.184E-16 -.252E+00 0.259E-19 -.741E-07 0.196E-02 0.215E-06 -.101E+02 -.320E+01 -.246E+02 0.107E+02 0.290E+01 0.248E+02 -.641E+00 0.271E+00 -.286E+00 0.155E-01 0.721E-02 0.271E-01 0.101E+02 -.320E+01 0.246E+02 -.107E+02 0.290E+01 -.248E+02 0.641E+00 0.271E+00 0.286E+00 -.155E-01 0.721E-02 -.271E-01 0.101E+02 0.320E+01 0.246E+02 -.107E+02 -.290E+01 -.248E+02 0.641E+00 -.271E+00 0.286E+00 -.155E-01 -.721E-02 -.271E-01 -.101E+02 0.320E+01 -.246E+02 0.107E+02 -.290E+01 0.248E+02 -.641E+00 -.271E+00 -.286E+00 0.155E-01 -.721E-02 0.271E-01 0.138E+03 -.154E+03 -.606E+02 -.166E+03 0.183E+03 0.698E+02 0.282E+02 -.289E+02 -.929E+01 0.168E-01 0.106E+00 0.442E-01 -.138E+03 -.154E+03 0.606E+02 0.166E+03 0.183E+03 -.698E+02 -.282E+02 -.289E+02 0.929E+01 -.168E-01 0.106E+00 -.442E-01 -.138E+03 0.154E+03 0.606E+02 0.166E+03 -.183E+03 -.698E+02 -.282E+02 0.289E+02 0.929E+01 -.168E-01 -.106E+00 -.442E-01 0.138E+03 0.154E+03 -.606E+02 -.166E+03 -.183E+03 0.698E+02 0.282E+02 0.289E+02 -.929E+01 0.168E-01 -.106E+00 0.442E-01 -.156E+03 0.455E+01 -.171E+03 0.186E+03 -.542E+01 0.202E+03 -.297E+02 0.932E+00 -.310E+02 0.593E-01 -.440E-02 0.807E-01 0.156E+03 0.455E+01 0.171E+03 -.186E+03 -.542E+01 -.202E+03 0.297E+02 0.932E+00 0.310E+02 -.593E-01 -.440E-02 -.807E-01 0.156E+03 -.455E+01 0.171E+03 -.186E+03 0.542E+01 -.202E+03 0.297E+02 -.932E+00 0.310E+02 -.593E-01 0.440E-02 -.807E-01 -.156E+03 -.455E+01 -.171E+03 0.186E+03 0.542E+01 0.202E+03 -.297E+02 -.932E+00 -.310E+02 0.593E-01 0.440E-02 0.807E-01 -.110E+03 -.611E+02 0.199E+03 0.126E+03 0.702E+02 -.237E+03 -.169E+02 -.915E+01 0.378E+02 -.154E-01 0.104E-01 0.691E-01 0.110E+03 -.611E+02 -.199E+03 -.126E+03 0.702E+02 0.237E+03 0.169E+02 -.915E+01 -.378E+02 0.154E-01 0.104E-01 -.691E-01 0.110E+03 0.611E+02 -.199E+03 -.126E+03 -.702E+02 0.237E+03 0.169E+02 0.915E+01 -.378E+02 0.154E-01 -.104E-01 -.691E-01 -.110E+03 0.611E+02 0.199E+03 0.126E+03 -.702E+02 -.237E+03 -.169E+02 0.915E+01 0.378E+02 -.154E-01 -.104E-01 0.691E-01 0.978E+02 0.208E+03 -.162E+02 -.118E+03 -.246E+03 0.150E+02 0.198E+02 0.373E+02 0.121E+01 0.943E-02 -.498E-01 0.789E-02 -.978E+02 0.208E+03 0.162E+02 0.118E+03 -.246E+03 -.150E+02 -.198E+02 0.373E+02 -.121E+01 -.943E-02 -.498E-01 -.789E-02 -.978E+02 -.208E+03 0.162E+02 0.118E+03 0.246E+03 -.150E+02 -.198E+02 -.373E+02 -.121E+01 -.943E-02 0.498E-01 -.789E-02 0.978E+02 -.208E+03 -.162E+02 -.118E+03 0.246E+03 0.150E+02 0.198E+02 -.373E+02 0.121E+01 0.943E-02 0.498E-01 0.789E-02 -.327E+02 -.257E+02 0.445E+02 0.396E+02 0.148E+02 -.778E+02 -.688E+01 0.110E+02 0.333E+02 0.182E-01 -.705E-01 -.840E-02 0.327E+02 -.257E+02 -.445E+02 -.396E+02 0.148E+02 0.778E+02 0.688E+01 0.110E+02 -.333E+02 -.182E-01 -.705E-01 0.840E-02 0.327E+02 0.257E+02 -.445E+02 -.396E+02 -.148E+02 0.778E+02 0.688E+01 -.110E+02 -.333E+02 -.182E-01 0.705E-01 0.840E-02 -.327E+02 0.257E+02 0.445E+02 0.396E+02 -.148E+02 -.778E+02 -.688E+01 -.110E+02 0.333E+02 0.182E-01 0.705E-01 -.840E-02 0.432E+02 -.325E+02 -.446E+01 -.559E+02 0.642E+02 -.484E+01 0.127E+02 -.317E+02 0.931E+01 0.504E-01 0.345E-01 -.218E-01 -.432E+02 -.325E+02 0.446E+01 0.559E+02 0.642E+02 0.484E+01 -.127E+02 -.317E+02 -.931E+01 -.504E-01 0.345E-01 0.218E-01 -.432E+02 0.325E+02 0.446E+01 0.559E+02 -.642E+02 0.484E+01 -.127E+02 0.317E+02 -.931E+01 -.504E-01 -.345E-01 0.218E-01 0.432E+02 0.325E+02 -.446E+01 -.559E+02 -.642E+02 -.484E+01 0.127E+02 0.317E+02 0.931E+01 0.504E-01 -.345E-01 -.218E-01 -.791E+01 0.500E+02 -.266E+02 0.383E+02 -.657E+02 0.243E+02 -.305E+02 0.157E+02 0.223E+01 0.119E+00 -.547E-01 0.872E-01 0.791E+01 0.500E+02 0.266E+02 -.383E+02 -.657E+02 -.243E+02 0.305E+02 0.157E+02 -.223E+01 -.119E+00 -.547E-01 -.872E-01 0.791E+01 -.500E+02 0.266E+02 -.383E+02 0.657E+02 -.243E+02 0.305E+02 -.157E+02 -.223E+01 -.119E+00 0.547E-01 -.872E-01 -.791E+01 -.500E+02 -.266E+02 0.383E+02 0.657E+02 0.243E+02 -.305E+02 -.157E+02 0.223E+01 0.119E+00 0.547E-01 0.872E-01 -.501E+00 0.468E+01 0.535E+02 0.483E+01 -.144E+02 -.874E+02 -.435E+01 0.970E+01 0.341E+02 -.188E-01 0.513E-01 -.136E+00 0.501E+00 0.468E+01 -.535E+02 -.483E+01 -.144E+02 0.874E+02 0.435E+01 0.970E+01 -.341E+02 0.188E-01 0.513E-01 0.136E+00 0.501E+00 -.468E+01 -.535E+02 -.483E+01 0.144E+02 0.874E+02 0.435E+01 -.970E+01 -.341E+02 0.188E-01 -.513E-01 0.136E+00 -.501E+00 -.468E+01 0.535E+02 0.483E+01 0.144E+02 -.874E+02 -.435E+01 -.970E+01 0.341E+02 -.188E-01 -.513E-01 -.136E+00 0.138E+01 -.266E+02 -.242E+01 0.131E+02 0.573E+02 0.450E+01 -.146E+02 -.307E+02 -.205E+01 0.710E-01 -.126E-01 -.636E-01 -.138E+01 -.266E+02 0.242E+01 -.131E+02 0.573E+02 -.450E+01 0.146E+02 -.307E+02 0.205E+01 -.710E-01 -.126E-01 0.636E-01 -.138E+01 0.266E+02 0.242E+01 -.131E+02 -.573E+02 -.450E+01 0.146E+02 0.307E+02 0.205E+01 -.710E-01 0.126E-01 0.636E-01 0.138E+01 0.266E+02 -.242E+01 0.131E+02 -.573E+02 0.450E+01 -.146E+02 0.307E+02 -.205E+01 0.710E-01 0.126E-01 -.636E-01 0.109E+02 -.764E+01 -.199E+02 -.966E+01 0.929E+01 0.535E+02 -.122E+01 -.167E+01 -.336E+02 0.103E-01 -.218E-01 0.756E-01 -.109E+02 -.764E+01 0.199E+02 0.966E+01 0.929E+01 -.535E+02 0.122E+01 -.167E+01 0.336E+02 -.103E-01 -.218E-01 -.756E-01 -.109E+02 0.764E+01 0.199E+02 0.966E+01 -.929E+01 -.535E+02 0.122E+01 0.167E+01 0.336E+02 -.103E-01 0.218E-01 -.756E-01 0.109E+02 0.764E+01 -.199E+02 -.966E+01 -.929E+01 0.535E+02 -.122E+01 0.167E+01 -.336E+02 0.103E-01 0.218E-01 0.756E-01 -.294E+02 0.193E+01 -.467E+02 0.337E+02 -.390E+01 0.531E+02 -.427E+01 0.198E+01 -.633E+01 0.717E-03 -.916E-03 0.181E-02 0.294E+02 0.193E+01 0.467E+02 -.337E+02 -.390E+01 -.531E+02 0.427E+01 0.198E+01 0.633E+01 -.717E-03 -.916E-03 -.182E-02 0.294E+02 -.193E+01 0.467E+02 -.337E+02 0.390E+01 -.531E+02 0.427E+01 -.198E+01 0.633E+01 -.717E-03 0.916E-03 -.181E-02 -.294E+02 -.193E+01 -.467E+02 0.337E+02 0.390E+01 0.531E+02 -.427E+01 -.198E+01 -.633E+01 0.717E-03 0.916E-03 0.182E-02 0.235E+02 -.466E+02 -.877E+01 -.284E+02 0.525E+02 0.104E+02 0.486E+01 -.585E+01 -.168E+01 0.215E-02 -.236E-02 0.249E-02 -.235E+02 -.466E+02 0.877E+01 0.284E+02 0.525E+02 -.104E+02 -.486E+01 -.585E+01 0.168E+01 -.215E-02 -.236E-02 -.249E-02 -.235E+02 0.466E+02 0.877E+01 0.284E+02 -.525E+02 -.104E+02 -.486E+01 0.585E+01 0.168E+01 -.215E-02 0.236E-02 -.249E-02 0.235E+02 0.466E+02 -.877E+01 -.284E+02 -.525E+02 0.104E+02 0.486E+01 0.585E+01 -.168E+01 0.215E-02 0.236E-02 0.249E-02 0.272E+02 0.444E+02 0.767E+01 -.313E+02 -.511E+02 -.818E+01 0.397E+01 0.665E+01 0.505E+00 0.846E-03 0.310E-03 0.162E-02 -.272E+02 0.444E+02 -.767E+01 0.313E+02 -.511E+02 0.818E+01 -.397E+01 0.665E+01 -.505E+00 -.846E-03 0.310E-03 -.162E-02 -.272E+02 -.444E+02 -.767E+01 0.313E+02 0.511E+02 0.818E+01 -.397E+01 -.665E+01 -.505E+00 -.846E-03 -.310E-03 -.162E-02 0.272E+02 -.444E+02 0.767E+01 -.313E+02 0.511E+02 -.818E+01 0.397E+01 -.665E+01 0.505E+00 0.846E-03 -.310E-03 0.162E-02 -.372E+02 0.169E+02 -.339E+02 0.438E+02 -.183E+02 0.380E+02 -.656E+01 0.132E+01 -.417E+01 -.245E-02 0.368E-03 -.549E-03 0.372E+02 0.169E+02 0.339E+02 -.438E+02 -.183E+02 -.380E+02 0.656E+01 0.132E+01 0.417E+01 0.245E-02 0.368E-03 0.549E-03 0.372E+02 -.169E+02 0.339E+02 -.438E+02 0.183E+02 -.380E+02 0.656E+01 -.132E+01 0.417E+01 0.245E-02 -.368E-03 0.549E-03 -.372E+02 -.169E+02 -.339E+02 0.438E+02 0.183E+02 0.380E+02 -.656E+01 -.132E+01 -.417E+01 -.245E-02 -.368E-03 -.549E-03 0.211E+02 -.253E+02 -.441E+02 -.232E+02 0.301E+02 0.501E+02 0.199E+01 -.481E+01 -.608E+01 0.599E-02 -.506E-02 0.568E-02 -.211E+02 -.253E+02 0.441E+02 0.232E+02 0.301E+02 -.501E+02 -.199E+01 -.481E+01 0.608E+01 -.599E-02 -.506E-02 -.568E-02 -.211E+02 0.253E+02 0.441E+02 0.232E+02 -.301E+02 -.501E+02 -.199E+01 0.481E+01 0.608E+01 -.599E-02 0.506E-02 -.568E-02 0.211E+02 0.253E+02 -.441E+02 -.232E+02 -.301E+02 0.501E+02 0.199E+01 0.481E+01 -.608E+01 0.599E-02 0.506E-02 0.568E-02 0.541E+02 0.171E+02 0.263E+02 -.604E+02 -.186E+02 -.314E+02 0.623E+01 0.146E+01 0.505E+01 0.345E-02 -.514E-02 0.907E-03 -.541E+02 0.171E+02 -.263E+02 0.604E+02 -.186E+02 0.314E+02 -.623E+01 0.146E+01 -.505E+01 -.345E-02 -.514E-02 -.907E-03 -.541E+02 -.171E+02 -.263E+02 0.604E+02 0.186E+02 0.314E+02 -.623E+01 -.146E+01 -.505E+01 -.345E-02 0.514E-02 -.907E-03 0.541E+02 -.171E+02 0.263E+02 -.604E+02 0.186E+02 -.314E+02 0.623E+01 -.146E+01 0.505E+01 0.345E-02 0.514E-02 0.907E-03 0.349E+02 0.255E+02 -.368E+02 -.399E+02 -.283E+02 0.422E+02 0.504E+01 0.281E+01 -.533E+01 -.325E-02 0.305E-02 -.929E-02 -.349E+02 0.255E+02 0.368E+02 0.399E+02 -.283E+02 -.422E+02 -.504E+01 0.281E+01 0.533E+01 0.325E-02 0.305E-02 0.928E-02 -.349E+02 -.255E+02 0.368E+02 0.399E+02 0.283E+02 -.422E+02 -.504E+01 -.281E+01 0.533E+01 0.325E-02 -.305E-02 0.929E-02 0.349E+02 -.255E+02 -.368E+02 -.399E+02 0.283E+02 0.422E+02 0.504E+01 -.281E+01 -.533E+01 -.325E-02 -.305E-02 -.928E-02 -.198E+02 -.437E+02 -.152E+02 0.230E+02 0.497E+02 0.183E+02 -.321E+01 -.592E+01 -.311E+01 -.143E-02 0.520E-02 -.950E-02 0.198E+02 -.437E+02 0.152E+02 -.230E+02 0.497E+02 -.183E+02 0.321E+01 -.592E+01 0.311E+01 0.143E-02 0.520E-02 0.950E-02 0.198E+02 0.437E+02 0.152E+02 -.230E+02 -.497E+02 -.183E+02 0.321E+01 0.592E+01 0.311E+01 0.143E-02 -.520E-02 0.950E-02 -.198E+02 0.437E+02 -.152E+02 0.230E+02 -.497E+02 0.183E+02 -.321E+01 0.592E+01 -.311E+01 -.143E-02 -.520E-02 -.950E-02 -.136E+02 0.465E+02 -.222E+02 0.164E+02 -.527E+02 0.258E+02 -.280E+01 0.628E+01 -.360E+01 0.397E-02 -.126E-02 -.742E-02 0.136E+02 0.465E+02 0.222E+02 -.164E+02 -.527E+02 -.258E+02 0.280E+01 0.628E+01 0.360E+01 -.397E-02 -.126E-02 0.742E-02 0.136E+02 -.465E+02 0.222E+02 -.164E+02 0.527E+02 -.258E+02 0.280E+01 -.628E+01 0.360E+01 -.397E-02 0.126E-02 0.742E-02 -.136E+02 -.465E+02 -.222E+02 0.164E+02 0.527E+02 0.258E+02 -.280E+01 -.628E+01 -.360E+01 0.397E-02 0.126E-02 -.742E-02 0.582E+02 0.132E+02 0.227E+02 -.654E+02 -.148E+02 -.259E+02 0.718E+01 0.164E+01 0.320E+01 0.308E-03 -.131E-02 -.710E-02 -.582E+02 0.132E+02 -.227E+02 0.654E+02 -.148E+02 0.259E+02 -.718E+01 0.164E+01 -.320E+01 -.309E-03 -.131E-02 0.710E-02 -.582E+02 -.132E+02 -.227E+02 0.654E+02 0.148E+02 0.259E+02 -.718E+01 -.164E+01 -.320E+01 -.308E-03 0.131E-02 0.710E-02 0.582E+02 -.132E+02 0.227E+02 -.654E+02 0.148E+02 -.259E+02 0.718E+01 -.164E+01 0.320E+01 0.309E-03 0.131E-02 -.710E-02 0.727E+01 0.408E+02 0.358E+02 -.828E+01 -.475E+02 -.399E+02 0.100E+01 0.675E+01 0.405E+01 -.468E-04 -.274E-02 0.783E-02 -.727E+01 0.408E+02 -.358E+02 0.828E+01 -.475E+02 0.399E+02 -.100E+01 0.675E+01 -.405E+01 0.469E-04 -.274E-02 -.783E-02 -.727E+01 -.408E+02 -.358E+02 0.828E+01 0.475E+02 0.399E+02 -.100E+01 -.675E+01 -.405E+01 0.468E-04 0.274E-02 -.783E-02 0.727E+01 -.408E+02 0.358E+02 -.828E+01 0.475E+02 -.399E+02 0.100E+01 -.675E+01 0.405E+01 -.469E-04 0.274E-02 0.783E-02 0.511E+01 -.394E+02 0.370E+02 -.564E+01 0.458E+02 -.417E+02 0.511E+00 -.642E+01 0.463E+01 -.245E-03 -.188E-02 0.659E-02 -.511E+01 -.394E+02 -.370E+02 0.564E+01 0.458E+02 0.417E+02 -.511E+00 -.642E+01 -.463E+01 0.245E-03 -.188E-02 -.659E-02 -.511E+01 0.394E+02 -.370E+02 0.564E+01 -.458E+02 0.417E+02 -.511E+00 0.642E+01 -.463E+01 0.245E-03 0.188E-02 -.659E-02 0.511E+01 0.394E+02 0.370E+02 -.564E+01 -.458E+02 -.417E+02 0.511E+00 0.642E+01 0.463E+01 -.245E-03 0.188E-02 0.659E-02 ----------------------------------------------------------------------------------------------- 0.687E-10 0.299E-10 0.325E-10 0.231E-13 -.156E-12 0.547E-12 0.133E-13 0.107E-13 -.888E-15 -.129E-10 0.234E-11 0.340E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 -1.91161 0.00000 11.96631 -0.000000 -0.000000 0.000000 4.03364 3.16563 5.95845 0.000000 -0.121723 0.000000 7.11147 0.41566 17.90006 -0.000000 0.121723 -0.000000 8.20767 3.20144 2.90362 -0.026376 -0.023925 0.043047 9.83849 3.20144 8.96389 0.026376 -0.023925 -0.043047 2.93744 0.37985 20.95490 0.026376 0.023925 -0.043047 1.30661 0.37985 14.89463 -0.026376 0.023925 0.043047 2.21383 0.68554 3.24264 0.051934 -0.039866 -0.007700 5.85344 0.68554 8.67427 -0.051934 -0.039866 0.007700 8.93127 2.89576 20.61587 -0.051934 0.039866 0.007700 5.29166 2.89576 15.18425 0.051934 0.039866 -0.007700 9.23427 3.14716 3.97189 -0.021456 0.056211 -0.054211 8.81188 3.14716 7.89561 0.021456 0.056211 0.054211 1.91083 0.43413 19.88662 0.021456 -0.056211 0.054211 2.33322 0.43413 15.96290 -0.021456 -0.056211 -0.054211 8.84659 3.51965 1.58281 -0.037383 -0.035361 0.061093 9.19957 3.51965 10.28470 0.037383 -0.035361 -0.061093 2.29851 0.06165 22.27571 0.037383 0.035361 -0.061093 1.94554 0.06165 13.57382 -0.037383 0.035361 0.061093 7.51868 1.87977 2.78878 0.029472 0.032549 -0.035204 10.52748 1.87977 9.07872 -0.029472 0.032549 0.035204 3.62643 1.70153 21.06973 -0.029472 -0.032549 0.035204 0.61762 1.70153 14.77979 0.029472 -0.032549 -0.035204 10.71066 1.58175 1.05588 -0.047842 0.024468 -0.007893 7.33550 1.58175 10.81162 0.047842 0.024468 0.007893 0.43444 1.99954 22.80263 0.047842 -0.024468 0.007893 3.80961 1.99954 13.04690 -0.047842 -0.024468 -0.007893 5.08846 2.34843 1.62954 0.001119 0.016112 0.003841 2.97882 2.34843 10.28737 -0.001119 0.016112 -0.003841 6.05665 1.23286 22.22898 -0.001119 -0.016112 -0.003841 8.16629 1.23286 13.57115 0.001119 -0.016112 0.003841 8.00649 0.38654 0.47269 0.048872 0.018910 0.019308 0.06078 0.38654 11.44422 -0.048872 0.018910 -0.019308 -1.85083 -0.38654 23.41053 -0.048872 -0.018910 -0.019308 6.09488 -0.38654 12.43900 0.048872 -0.018910 0.019308 7.72267 1.06836 6.66730 -0.034040 0.046933 0.005421 10.32349 1.06836 5.20021 0.034040 0.046933 -0.005421 3.42243 2.51293 17.19122 0.034040 -0.046933 -0.005421 0.82162 2.51293 18.65831 -0.034040 -0.046933 0.005421 2.73797 1.75542 6.74347 -0.029273 0.012031 -0.040634 5.32931 1.75542 5.17344 0.029273 0.012031 0.040634 8.40714 1.82588 17.11505 0.029273 -0.012031 0.040634 5.81580 1.82588 18.68508 -0.029273 -0.012031 -0.040634 12.82682 3.16271 4.22751 0.012066 -0.035590 0.035723 5.21934 3.16271 7.64000 -0.012066 -0.035590 -0.035723 -1.68172 0.41859 19.63101 -0.012066 0.035590 -0.035723 5.92576 0.41859 16.21852 0.012066 0.035590 0.035723 1.25110 1.34604 1.90965 0.042688 -0.028583 0.005163 6.81617 1.34604 10.00726 -0.042688 -0.028583 -0.005163 -0.08489 2.23526 21.99827 -0.042688 0.028583 -0.005163 4.32893 2.23526 13.85126 0.042688 0.028583 0.005163 10.09654 2.31799 1.29440 -0.023035 0.019703 -0.055259 7.94962 2.31799 10.57311 0.023035 0.019703 0.055259 1.04856 1.26331 22.56412 0.023035 -0.019703 0.055259 3.19549 1.26331 13.28541 -0.023035 -0.019703 -0.055259 4.60059 1.49004 1.57572 -0.054749 -0.003425 -0.028097 3.46668 1.49004 10.34119 0.054749 -0.003425 0.028097 6.54451 2.09126 22.28279 0.054749 0.003425 0.028097 7.67842 2.09126 13.51733 -0.054749 0.003425 -0.028097 5.90908 2.16556 2.14383 -0.005522 0.019420 -0.001907 2.15820 2.16556 9.77308 0.005522 0.019420 0.001907 5.23603 1.41573 21.71469 0.005522 -0.019420 0.001907 8.98691 1.41573 14.08544 -0.005522 -0.019420 -0.001907 7.74068 0.98200 1.20877 -0.008690 -0.039957 -0.047067 0.32659 0.98200 10.70814 0.008690 -0.039957 0.047067 3.40442 2.59930 22.64975 0.008690 0.039957 0.047067 10.81851 2.59930 13.15038 -0.008690 0.039957 -0.047067 7.24529 0.23011 -0.12547 -0.043457 0.026073 -0.002330 0.82198 0.23011 12.04238 0.043457 0.026073 0.002330 7.72304 3.35118 0.05137 0.043457 -0.026073 0.002330 10.32312 3.35118 11.81613 -0.043457 -0.026073 -0.002330 7.09398 0.72579 7.35095 0.005024 -0.044181 0.039709 0.97329 0.72579 4.56596 -0.005024 -0.044181 -0.039709 4.05112 2.85550 16.50757 -0.005024 0.044181 -0.039709 10.17181 2.85550 19.29256 0.005024 0.044181 0.039709 8.14894 1.86033 7.10352 -0.008225 -0.032205 -0.023741 9.89722 1.86033 4.76399 0.008225 -0.032205 0.023741 2.99617 1.72097 16.75500 0.008225 0.032205 0.023741 1.24788 1.72097 19.09453 -0.008225 0.032205 -0.023741 3.08070 0.94402 7.19542 -0.008776 0.030279 0.003756 4.98657 0.94402 4.72149 0.008776 0.030279 -0.003756 8.06440 2.63728 16.66310 0.008776 -0.030279 -0.003756 6.15853 2.63728 19.13703 -0.008776 -0.030279 0.003756 1.86231 1.53576 6.35266 -0.011460 0.006949 -0.038994 6.20496 1.53576 5.56425 0.011460 0.006949 0.038994 -0.69609 2.04554 17.55526 0.011460 -0.006949 0.038994 4.94014 2.04554 18.29427 -0.011460 -0.006949 -0.038994 2.72464 2.33601 3.75481 0.009193 0.044418 -0.019759 5.34264 2.33601 8.16210 -0.009193 0.044418 0.019759 -1.55842 1.24528 20.15311 -0.009193 -0.044418 0.019759 5.80247 1.24528 15.69641 0.009193 -0.044418 -0.019759 7.77531 0.36584 3.65852 0.002364 0.007039 -0.031584 0.29196 0.36584 8.25839 -0.002364 0.007039 0.031584 3.36979 3.21545 20.20000 -0.002364 -0.007039 0.031584 10.85314 3.21545 15.60012 0.002364 -0.007039 -0.031584 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5481323581 eV energy without entropy= -511.5481323581 energy(sigma->0) = -511.54813236 d Force = 0.8149513E-02[ 0.148E-02, 0.148E-01] d Energy = 0.8128890E-02 0.206E-04 d Force =-0.3670365E+01[-0.369E+01,-0.365E+01] d Ewald =-0.3041387E+01-0.629E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008129 1 .order -0.008980 -0.015650 -0.002310 (g-gl).g = 0.475E-01 g.g = 0.486E-01 gl.gl = 0.433E-01 g(Force) = 0.467E-01 g(Stress)= 0.189E-02 ortho =-0.270E-02 gamma = 1.09474 trial = 0.34321 opt step = 0.40264 (harmonic = 0.40264) maximal distance =0.00577989 next E = -511.549184 (d E = -0.00918) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3960387E-03 (-0.7888319E-02) number of electron 319.9999994 magnetization augmentation part 24.5144395 magnetization free energy = -0.505732438330E+03 energy without entropy= -0.505732438330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.6835754E-04 (-0.1104221E-03) number of electron 319.9999994 magnetization augmentation part 24.5144395 magnetization free energy = -0.505732506688E+03 energy without entropy= -0.505732506688E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9683 2 -38.9683 3 -39.2534 4 -39.2534 5 -95.7388 6 -95.7388 7 -95.7388 8 -95.7388 9 -75.4090 10 -75.4090 11 -75.4090 12 -75.4090 13 -75.3465 14 -75.3465 15 -75.3465 16 -75.3465 17 -75.3364 18 -75.3364 19 -75.3364 20 -75.3364 21 -75.3800 22 -75.3800 23 -75.3800 24 -75.3800 25 -75.2670 26 -75.2670 27 -75.2670 28 -75.2670 29 -75.0861 30 -75.0861 31 -75.0861 32 -75.0861 33 -75.3273 34 -75.3273 35 -75.3273 36 -75.3273 37 -75.6917 38 -75.6916 39 -75.6917 40 -75.6916 41 -75.3393 42 -75.3393 43 -75.3393 44 -75.3393 45 -75.4184 46 -75.4184 47 -75.4184 48 -75.4184 49 -38.8530 50 -38.8530 51 -38.8530 52 -38.8530 53 -38.8112 54 -38.8112 55 -38.8112 56 -38.8112 57 -38.5892 58 -38.5892 59 -38.5892 60 -38.5892 61 -38.7128 62 -38.7128 63 -38.7128 64 -38.7128 65 -38.9595 66 -38.9596 67 -38.9595 68 -38.9596 69 -38.9684 70 -38.9685 71 -38.9684 72 -38.9685 73 -39.1459 74 -39.1459 75 -39.1459 76 -39.1459 77 -38.8811 78 -38.8811 79 -38.8811 80 -38.8811 81 -38.7433 82 -38.7433 83 -38.7433 84 -38.7433 85 -38.9459 86 -38.9458 87 -38.9459 88 -38.9458 89 -38.9780 90 -38.9780 91 -38.9780 92 -38.9780 93 -38.9214 94 -38.9214 95 -38.9214 96 -38.9214 E-fermi : -1.1653 XC(G=0): -8.3541 alpha+bet : -6.8141 Fermi energy: -1.1653328568 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1160 2.00000 2 -24.1148 2.00000 3 -24.1137 2.00000 4 -24.1125 2.00000 5 -20.5943 2.00000 6 -20.5851 2.00000 7 -20.4172 2.00000 8 -20.3771 2.00000 9 -20.2983 2.00000 10 -20.2679 2.00000 11 -20.1681 2.00000 12 -20.1669 2.00000 13 -20.1524 2.00000 14 -20.1350 2.00000 15 -20.1287 2.00000 16 -20.1208 2.00000 17 -20.0710 2.00000 18 -20.0675 2.00000 19 -20.0400 2.00000 20 -19.9994 2.00000 21 -19.9989 2.00000 22 -19.9748 2.00000 23 -19.9743 2.00000 24 -19.9325 2.00000 25 -19.9166 2.00000 26 -19.9109 2.00000 27 -19.8265 2.00000 28 -19.8140 2.00000 29 -19.7907 2.00000 30 -19.7875 2.00000 31 -19.7775 2.00000 32 -19.7643 2.00000 33 -19.7269 2.00000 34 -19.7124 2.00000 35 -19.7025 2.00000 36 -19.6979 2.00000 37 -19.6449 2.00000 38 -19.6277 2.00000 39 -19.6245 2.00000 40 -19.6040 2.00000 41 -10.0332 2.00000 42 -9.9970 2.00000 43 -9.9763 2.00000 44 -9.9380 2.00000 45 -8.7624 2.00000 46 -8.7502 2.00000 47 -8.6143 2.00000 48 -8.5938 2.00000 49 -8.5811 2.00000 50 -8.5784 2.00000 51 -8.5250 2.00000 52 -8.5082 2.00000 53 -8.4109 2.00000 54 -8.3998 2.00000 55 -8.3669 2.00000 56 -8.3268 2.00000 57 -8.2838 2.00000 58 -8.2734 2.00000 59 -8.2050 2.00000 60 -8.1553 2.00000 61 -8.0111 2.00000 62 -7.9977 2.00000 63 -7.9967 2.00000 64 -7.9360 2.00000 65 -7.8517 2.00000 66 -7.8371 2.00000 67 -7.8179 2.00000 68 -7.8027 2.00000 69 -7.2344 2.00000 70 -7.2224 2.00000 71 -7.1856 2.00000 72 -7.1844 2.00000 73 -7.0272 2.00000 74 -6.9571 2.00000 75 -6.8165 2.00000 76 -6.7164 2.00000 77 -6.5959 2.00000 78 -6.5665 2.00000 79 -6.4464 2.00000 80 -6.4397 2.00000 81 -5.9530 2.00000 82 -5.9520 2.00000 83 -5.9045 2.00000 84 -5.8839 2.00000 85 -5.4404 2.00000 86 -5.4243 2.00000 87 -5.2788 2.00000 88 -5.2539 2.00000 89 -5.0631 2.00000 90 -5.0584 2.00000 91 -4.9046 2.00000 92 -4.8351 2.00000 93 -4.7931 2.00000 94 -4.7752 2.00000 95 -4.7264 2.00000 96 -4.7170 2.00000 97 -4.6384 2.00000 98 -4.6314 2.00000 99 -4.6025 2.00000 100 -4.4810 2.00000 101 -4.4616 2.00000 102 -4.4196 2.00000 103 -4.3444 2.00000 104 -4.3099 2.00000 105 -3.8747 2.00000 106 -3.8189 2.00000 107 -3.7906 2.00000 108 -3.7805 2.00000 109 -3.7624 2.00000 110 -3.7212 2.00000 111 -3.7132 2.00000 112 -3.7129 2.00000 113 -3.6147 2.00000 114 -3.5972 2.00000 115 -3.5558 2.00000 116 -3.4951 2.00000 117 -3.4466 2.00000 118 -3.4303 2.00000 119 -3.4256 2.00000 120 -3.4165 2.00000 121 -3.3799 2.00000 122 -3.3738 2.00000 123 -3.3570 2.00000 124 -3.3491 2.00000 125 -3.0703 2.00000 126 -3.0615 2.00000 127 -3.0547 2.00000 128 -3.0527 2.00000 129 -2.8132 2.00000 130 -2.8105 2.00000 131 -2.4192 2.00000 132 -2.4103 2.00000 133 -2.3856 2.00000 134 -2.3728 2.00000 135 -2.3644 2.00000 136 -2.3538 2.00000 137 -2.2449 2.00000 138 -2.2089 2.00000 139 -2.1722 2.00000 140 -2.1678 2.00000 141 -2.1442 2.00000 142 -2.0641 2.00000 143 -2.0519 2.00000 144 -1.9917 2.00000 145 -1.8291 2.00000 146 -1.8160 2.00000 147 -1.8059 2.00000 148 -1.7868 2.00000 149 -1.7653 2.00000 150 -1.7622 2.00000 151 -1.7438 2.00000 152 -1.7309 2.00000 153 -1.7271 2.00000 154 -1.7216 2.00000 155 -1.7211 2.00000 156 -1.7029 2.00000 157 -1.6905 2.00000 158 -1.6294 2.00000 159 -1.5535 2.00000 160 -1.5333 2.00000 161 3.8867 0.00000 162 4.3206 0.00000 163 4.3674 0.00000 164 5.2026 0.00000 165 5.7589 0.00000 166 6.3858 0.00000 167 6.8468 0.00000 168 6.8787 0.00000 169 6.9100 0.00000 170 7.0679 0.00000 171 7.1019 0.00000 172 7.1843 0.00000 173 7.2021 0.00000 174 7.2194 0.00000 175 7.2786 0.00000 176 7.2976 0.00000 177 7.4051 0.00000 178 7.4189 0.00000 179 7.5996 0.00000 180 7.8082 0.00000 181 7.8118 0.00000 182 7.9114 0.00000 183 7.9680 0.00000 184 8.0360 0.00000 185 8.1697 0.00000 186 8.1907 0.00000 187 8.2604 0.00000 188 8.3280 0.00000 189 8.5111 0.00000 190 8.5556 0.00000 191 8.5938 0.00000 192 8.6885 0.00000 193 8.6897 0.00000 194 8.7403 0.00000 195 9.0236 0.00000 196 9.0450 0.00000 197 9.0475 0.00000 198 9.1808 0.00000 199 9.2122 0.00000 200 9.2320 0.00000 201 9.2503 0.00000 202 9.3920 0.00000 203 9.4390 0.00000 204 9.5177 0.00000 205 9.5603 0.00000 206 9.6005 0.00000 207 9.6330 0.00000 208 9.6437 0.00000 209 9.8086 0.00000 210 9.8195 0.00000 211 9.8703 0.00000 212 9.8767 0.00000 213 10.1406 0.00000 214 10.2743 0.00000 215 10.3292 0.00000 216 10.3485 0.00000 217 10.3965 0.00000 218 10.4572 0.00000 219 10.4774 0.00000 220 10.5838 0.00000 221 10.6828 0.00000 222 10.6877 0.00000 223 10.7082 0.00000 224 10.7834 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1103 2.00000 2 -24.1094 2.00000 3 -24.1086 2.00000 4 -24.1072 2.00000 5 -20.5703 2.00000 6 -20.5681 2.00000 7 -20.4397 2.00000 8 -20.4233 2.00000 9 -20.3240 2.00000 10 -20.3106 2.00000 11 -20.2678 2.00000 12 -20.2396 2.00000 13 -20.2045 2.00000 14 -20.1522 2.00000 15 -20.1462 2.00000 16 -20.1189 2.00000 17 -20.1002 2.00000 18 -20.0760 2.00000 19 -20.0591 2.00000 20 -20.0408 2.00000 21 -20.0204 2.00000 22 -20.0041 2.00000 23 -19.9870 2.00000 24 -19.9218 2.00000 25 -19.9098 2.00000 26 -19.8901 2.00000 27 -19.8636 2.00000 28 -19.8483 2.00000 29 -19.7756 2.00000 30 -19.7605 2.00000 31 -19.7437 2.00000 32 -19.7336 2.00000 33 -19.7114 2.00000 34 -19.6884 2.00000 35 -19.6735 2.00000 36 -19.6574 2.00000 37 -19.5865 2.00000 38 -19.5508 2.00000 39 -19.5176 2.00000 40 -19.4940 2.00000 41 -10.2435 2.00000 42 -10.1935 2.00000 43 -10.1587 2.00000 44 -10.0981 2.00000 45 -8.7297 2.00000 46 -8.7095 2.00000 47 -8.6005 2.00000 48 -8.5593 2.00000 49 -8.5262 2.00000 50 -8.4540 2.00000 51 -8.4184 2.00000 52 -8.3699 2.00000 53 -8.3416 2.00000 54 -8.3230 2.00000 55 -8.2924 2.00000 56 -8.2727 2.00000 57 -8.1937 2.00000 58 -8.1920 2.00000 59 -8.1667 2.00000 60 -8.1022 2.00000 61 -8.0887 2.00000 62 -8.0565 2.00000 63 -8.0145 2.00000 64 -7.9423 2.00000 65 -7.9372 2.00000 66 -7.8710 2.00000 67 -7.7880 2.00000 68 -7.7044 2.00000 69 -7.1049 2.00000 70 -7.0884 2.00000 71 -6.9735 2.00000 72 -6.9591 2.00000 73 -6.8810 2.00000 74 -6.8615 2.00000 75 -6.7874 2.00000 76 -6.7748 2.00000 77 -6.6196 2.00000 78 -6.5901 2.00000 79 -6.5051 2.00000 80 -6.4970 2.00000 81 -6.1569 2.00000 82 -6.1538 2.00000 83 -5.9645 2.00000 84 -5.9546 2.00000 85 -5.3982 2.00000 86 -5.3864 2.00000 87 -5.2227 2.00000 88 -5.1076 2.00000 89 -5.0412 2.00000 90 -5.0144 2.00000 91 -4.9646 2.00000 92 -4.9526 2.00000 93 -4.8950 2.00000 94 -4.8069 2.00000 95 -4.7044 2.00000 96 -4.6835 2.00000 97 -4.6655 2.00000 98 -4.6139 2.00000 99 -4.6018 2.00000 100 -4.5590 2.00000 101 -4.4920 2.00000 102 -4.4478 2.00000 103 -4.4350 2.00000 104 -4.3912 2.00000 105 -3.9912 2.00000 106 -3.9648 2.00000 107 -3.8764 2.00000 108 -3.8472 2.00000 109 -3.8250 2.00000 110 -3.7826 2.00000 111 -3.7353 2.00000 112 -3.7260 2.00000 113 -3.6597 2.00000 114 -3.5668 2.00000 115 -3.5606 2.00000 116 -3.5283 2.00000 117 -3.4990 2.00000 118 -3.4683 2.00000 119 -3.4491 2.00000 120 -3.4277 2.00000 121 -3.4005 2.00000 122 -3.3799 2.00000 123 -3.3488 2.00000 124 -3.3212 2.00000 125 -3.1082 2.00000 126 -3.1035 2.00000 127 -2.8718 2.00000 128 -2.8593 2.00000 129 -2.7145 2.00000 130 -2.7030 2.00000 131 -2.4788 2.00000 132 -2.4425 2.00000 133 -2.4388 2.00000 134 -2.3935 2.00000 135 -2.3465 2.00000 136 -2.3128 2.00000 137 -2.2985 2.00000 138 -2.2681 2.00000 139 -2.2440 2.00000 140 -2.1847 2.00000 141 -2.1295 2.00000 142 -2.1227 2.00000 143 -2.0496 2.00000 144 -2.0075 2.00000 145 -1.9186 2.00000 146 -1.8805 2.00000 147 -1.8287 2.00000 148 -1.8141 2.00000 149 -1.7804 2.00000 150 -1.7691 2.00000 151 -1.7547 2.00000 152 -1.7478 2.00000 153 -1.7398 2.00000 154 -1.7195 2.00000 155 -1.7125 2.00000 156 -1.6758 2.00000 157 -1.6396 2.00000 158 -1.6237 2.00000 159 -1.5863 2.00000 160 -1.4843 2.00000 161 4.6961 0.00000 162 4.9597 0.00000 163 5.1432 0.00000 164 5.7159 0.00000 165 6.1697 0.00000 166 6.3267 0.00000 167 6.4875 0.00000 168 6.5035 0.00000 169 6.8744 0.00000 170 6.8805 0.00000 171 6.9112 0.00000 172 7.0171 0.00000 173 7.1436 0.00000 174 7.2028 0.00000 175 7.3426 0.00000 176 7.4087 0.00000 177 7.4400 0.00000 178 7.4907 0.00000 179 7.5430 0.00000 180 7.5886 0.00000 181 7.6489 0.00000 182 7.6922 0.00000 183 7.8388 0.00000 184 7.9268 0.00000 185 7.9558 0.00000 186 7.9975 0.00000 187 8.0502 0.00000 188 8.1181 0.00000 189 8.2456 0.00000 190 8.3007 0.00000 191 8.3643 0.00000 192 8.4623 0.00000 193 8.5085 0.00000 194 8.6220 0.00000 195 8.7603 0.00000 196 8.8571 0.00000 197 8.9161 0.00000 198 8.9858 0.00000 199 9.0715 0.00000 200 9.1510 0.00000 201 9.3233 0.00000 202 9.3943 0.00000 203 9.4115 0.00000 204 9.4273 0.00000 205 9.5446 0.00000 206 9.6639 0.00000 207 9.7349 0.00000 208 9.7946 0.00000 209 9.9016 0.00000 210 9.9816 0.00000 211 10.0689 0.00000 212 10.1798 0.00000 213 10.2261 0.00000 214 10.2942 0.00000 215 10.3693 0.00000 216 10.3967 0.00000 217 10.4777 0.00000 218 10.5128 0.00000 219 10.5914 0.00000 220 10.6383 0.00000 221 10.6796 0.00000 222 10.7001 0.00000 223 10.7875 0.00000 224 10.8921 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1083 2.00000 2 -24.1074 2.00000 3 -24.1067 2.00000 4 -24.1059 2.00000 5 -20.5512 2.00000 6 -20.5483 2.00000 7 -20.4600 2.00000 8 -20.4564 2.00000 9 -20.3394 2.00000 10 -20.3252 2.00000 11 -20.2796 2.00000 12 -20.2614 2.00000 13 -20.1911 2.00000 14 -20.1794 2.00000 15 -20.1716 2.00000 16 -20.1302 2.00000 17 -20.0746 2.00000 18 -20.0710 2.00000 19 -20.0701 2.00000 20 -20.0606 2.00000 21 -20.0468 2.00000 22 -20.0167 2.00000 23 -19.9716 2.00000 24 -19.9707 2.00000 25 -19.9081 2.00000 26 -19.8825 2.00000 27 -19.8330 2.00000 28 -19.8220 2.00000 29 -19.7761 2.00000 30 -19.7498 2.00000 31 -19.7187 2.00000 32 -19.7124 2.00000 33 -19.7083 2.00000 34 -19.6887 2.00000 35 -19.6855 2.00000 36 -19.6805 2.00000 37 -19.5147 2.00000 38 -19.5136 2.00000 39 -19.5020 2.00000 40 -19.5014 2.00000 41 -10.2568 2.00000 42 -10.2541 2.00000 43 -10.1993 2.00000 44 -10.1960 2.00000 45 -8.7129 2.00000 46 -8.6601 2.00000 47 -8.6205 2.00000 48 -8.5101 2.00000 49 -8.5094 2.00000 50 -8.4601 2.00000 51 -8.4455 2.00000 52 -8.3983 2.00000 53 -8.3814 2.00000 54 -8.3584 2.00000 55 -8.2839 2.00000 56 -8.2476 2.00000 57 -8.2080 2.00000 58 -8.1794 2.00000 59 -8.1708 2.00000 60 -8.1297 2.00000 61 -8.0606 2.00000 62 -8.0533 2.00000 63 -8.0113 2.00000 64 -7.9501 2.00000 65 -7.7146 2.00000 66 -7.7143 2.00000 67 -7.6371 2.00000 68 -7.6359 2.00000 69 -7.1938 2.00000 70 -7.1852 2.00000 71 -7.0899 2.00000 72 -7.0638 2.00000 73 -6.7845 2.00000 74 -6.7643 2.00000 75 -6.7486 2.00000 76 -6.6923 2.00000 77 -6.6726 2.00000 78 -6.5746 2.00000 79 -6.4781 2.00000 80 -6.4438 2.00000 81 -6.1943 2.00000 82 -6.1933 2.00000 83 -5.9858 2.00000 84 -5.9819 2.00000 85 -5.3728 2.00000 86 -5.3668 2.00000 87 -5.2290 2.00000 88 -5.2159 2.00000 89 -5.0426 2.00000 90 -5.0213 2.00000 91 -5.0085 2.00000 92 -4.9008 2.00000 93 -4.8840 2.00000 94 -4.8765 2.00000 95 -4.7864 2.00000 96 -4.6996 2.00000 97 -4.6292 2.00000 98 -4.5972 2.00000 99 -4.5698 2.00000 100 -4.5260 2.00000 101 -4.5018 2.00000 102 -4.4951 2.00000 103 -4.3677 2.00000 104 -4.3603 2.00000 105 -4.0622 2.00000 106 -4.0050 2.00000 107 -3.9513 2.00000 108 -3.8485 2.00000 109 -3.8352 2.00000 110 -3.8157 2.00000 111 -3.7652 2.00000 112 -3.7425 2.00000 113 -3.7139 2.00000 114 -3.6264 2.00000 115 -3.5644 2.00000 116 -3.5146 2.00000 117 -3.5086 2.00000 118 -3.4659 2.00000 119 -3.4341 2.00000 120 -3.4207 2.00000 121 -3.3945 2.00000 122 -3.3670 2.00000 123 -3.3275 2.00000 124 -3.3133 2.00000 125 -3.0484 2.00000 126 -3.0362 2.00000 127 -2.9101 2.00000 128 -2.8944 2.00000 129 -2.6851 2.00000 130 -2.6840 2.00000 131 -2.4977 2.00000 132 -2.4790 2.00000 133 -2.4432 2.00000 134 -2.4255 2.00000 135 -2.3099 2.00000 136 -2.2988 2.00000 137 -2.2925 2.00000 138 -2.2677 2.00000 139 -2.1815 2.00000 140 -2.1805 2.00000 141 -2.1283 2.00000 142 -2.1252 2.00000 143 -2.0701 2.00000 144 -2.0294 2.00000 145 -1.9682 2.00000 146 -1.9438 2.00000 147 -1.8663 2.00000 148 -1.8069 2.00000 149 -1.8043 2.00000 150 -1.7816 2.00000 151 -1.7569 2.00000 152 -1.7530 2.00000 153 -1.7400 2.00000 154 -1.7124 2.00000 155 -1.6957 2.00000 156 -1.6659 2.00000 157 -1.6122 2.00000 158 -1.5893 2.00000 159 -1.5467 2.00000 160 -1.5388 2.00000 161 5.0252 0.00000 162 5.3492 0.00000 163 5.3754 0.00000 164 6.0408 0.00000 165 6.3273 0.00000 166 6.4450 0.00000 167 6.5860 0.00000 168 6.5881 0.00000 169 6.8201 0.00000 170 6.9102 0.00000 171 6.9225 0.00000 172 6.9662 0.00000 173 6.9772 0.00000 174 7.0406 0.00000 175 7.1864 0.00000 176 7.2325 0.00000 177 7.3406 0.00000 178 7.3691 0.00000 179 7.4638 0.00000 180 7.4894 0.00000 181 7.6033 0.00000 182 7.6176 0.00000 183 7.6572 0.00000 184 7.7573 0.00000 185 7.7945 0.00000 186 7.8515 0.00000 187 7.8804 0.00000 188 7.9189 0.00000 189 7.9861 0.00000 190 8.0849 0.00000 191 8.3699 0.00000 192 8.3855 0.00000 193 8.5392 0.00000 194 8.5448 0.00000 195 8.6860 0.00000 196 8.7289 0.00000 197 8.8262 0.00000 198 8.9836 0.00000 199 9.0450 0.00000 200 9.3454 0.00000 201 9.4804 0.00000 202 9.5111 0.00000 203 9.5590 0.00000 204 9.6099 0.00000 205 9.7031 0.00000 206 9.7349 0.00000 207 9.9374 0.00000 208 9.9580 0.00000 209 9.9913 0.00000 210 10.0934 0.00000 211 10.1124 0.00000 212 10.2394 0.00000 213 10.2938 0.00000 214 10.3108 0.00000 215 10.3657 0.00000 216 10.4010 0.00000 217 10.5710 0.00000 218 10.6269 0.00000 219 10.6296 0.00000 220 10.6345 0.00000 221 10.6972 0.00000 222 10.7611 0.00000 223 10.8110 0.00000 224 10.8307 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1122 2.00000 2 -24.1114 2.00000 3 -24.1101 2.00000 4 -24.1091 2.00000 5 -20.5778 2.00000 6 -20.5757 2.00000 7 -20.4232 2.00000 8 -20.4075 2.00000 9 -20.3255 2.00000 10 -20.2935 2.00000 11 -20.2217 2.00000 12 -20.2067 2.00000 13 -20.2029 2.00000 14 -20.1504 2.00000 15 -20.1274 2.00000 16 -20.1215 2.00000 17 -20.0826 2.00000 18 -20.0596 2.00000 19 -20.0534 2.00000 20 -20.0252 2.00000 21 -20.0202 2.00000 22 -19.9775 2.00000 23 -19.9724 2.00000 24 -19.9382 2.00000 25 -19.9140 2.00000 26 -19.9089 2.00000 27 -19.8573 2.00000 28 -19.8532 2.00000 29 -19.7868 2.00000 30 -19.7807 2.00000 31 -19.7578 2.00000 32 -19.7308 2.00000 33 -19.7249 2.00000 34 -19.6943 2.00000 35 -19.6884 2.00000 36 -19.6691 2.00000 37 -19.5980 2.00000 38 -19.5811 2.00000 39 -19.5585 2.00000 40 -19.5258 2.00000 41 -10.1590 2.00000 42 -10.1084 2.00000 43 -10.0876 2.00000 44 -10.0299 2.00000 45 -8.7343 2.00000 46 -8.7209 2.00000 47 -8.5888 2.00000 48 -8.5878 2.00000 49 -8.5436 2.00000 50 -8.5062 2.00000 51 -8.4527 2.00000 52 -8.4388 2.00000 53 -8.3660 2.00000 54 -8.3548 2.00000 55 -8.3212 2.00000 56 -8.2696 2.00000 57 -8.2188 2.00000 58 -8.1971 2.00000 59 -8.1874 2.00000 60 -8.1318 2.00000 61 -8.0612 2.00000 62 -8.0365 2.00000 63 -7.9639 2.00000 64 -7.9358 2.00000 65 -7.8867 2.00000 66 -7.8282 2.00000 67 -7.8159 2.00000 68 -7.7897 2.00000 69 -7.2199 2.00000 70 -7.1500 2.00000 71 -7.0419 2.00000 72 -6.9887 2.00000 73 -6.9699 2.00000 74 -6.9219 2.00000 75 -6.7835 2.00000 76 -6.7070 2.00000 77 -6.6512 2.00000 78 -6.6334 2.00000 79 -6.5553 2.00000 80 -6.5118 2.00000 81 -6.0635 2.00000 82 -6.0551 2.00000 83 -5.9340 2.00000 84 -5.9203 2.00000 85 -5.3933 2.00000 86 -5.3619 2.00000 87 -5.1727 2.00000 88 -5.1630 2.00000 89 -5.1156 2.00000 90 -5.0429 2.00000 91 -4.9383 2.00000 92 -4.9030 2.00000 93 -4.8460 2.00000 94 -4.8296 2.00000 95 -4.7503 2.00000 96 -4.7393 2.00000 97 -4.7161 2.00000 98 -4.6215 2.00000 99 -4.5769 2.00000 100 -4.5498 2.00000 101 -4.4928 2.00000 102 -4.4844 2.00000 103 -4.3686 2.00000 104 -4.3544 2.00000 105 -3.9123 2.00000 106 -3.8609 2.00000 107 -3.8320 2.00000 108 -3.7917 2.00000 109 -3.7836 2.00000 110 -3.7487 2.00000 111 -3.7147 2.00000 112 -3.7048 2.00000 113 -3.6395 2.00000 114 -3.6138 2.00000 115 -3.5516 2.00000 116 -3.5009 2.00000 117 -3.4667 2.00000 118 -3.4515 2.00000 119 -3.4387 2.00000 120 -3.4215 2.00000 121 -3.3907 2.00000 122 -3.3817 2.00000 123 -3.3461 2.00000 124 -3.3386 2.00000 125 -3.1070 2.00000 126 -3.1005 2.00000 127 -2.9230 2.00000 128 -2.9149 2.00000 129 -2.7486 2.00000 130 -2.7382 2.00000 131 -2.4514 2.00000 132 -2.4315 2.00000 133 -2.4052 2.00000 134 -2.3758 2.00000 135 -2.3669 2.00000 136 -2.3225 2.00000 137 -2.2966 2.00000 138 -2.2557 2.00000 139 -2.2308 2.00000 140 -2.1799 2.00000 141 -2.1259 2.00000 142 -2.1062 2.00000 143 -2.0344 2.00000 144 -2.0098 2.00000 145 -1.8919 2.00000 146 -1.8406 2.00000 147 -1.8225 2.00000 148 -1.7958 2.00000 149 -1.7745 2.00000 150 -1.7638 2.00000 151 -1.7482 2.00000 152 -1.7385 2.00000 153 -1.7375 2.00000 154 -1.7154 2.00000 155 -1.6927 2.00000 156 -1.6810 2.00000 157 -1.6690 2.00000 158 -1.6466 2.00000 159 -1.5817 2.00000 160 -1.5115 2.00000 161 4.3303 0.00000 162 4.6189 0.00000 163 4.8286 0.00000 164 5.4380 0.00000 165 5.9892 0.00000 166 6.4174 0.00000 167 6.6738 0.00000 168 6.7766 0.00000 169 6.9259 0.00000 170 6.9371 0.00000 171 7.0315 0.00000 172 7.0909 0.00000 173 7.1600 0.00000 174 7.2508 0.00000 175 7.3089 0.00000 176 7.3357 0.00000 177 7.3804 0.00000 178 7.4195 0.00000 179 7.5922 0.00000 180 7.6534 0.00000 181 7.8052 0.00000 182 7.8241 0.00000 183 7.9220 0.00000 184 7.9390 0.00000 185 8.0120 0.00000 186 8.0442 0.00000 187 8.1252 0.00000 188 8.2588 0.00000 189 8.3109 0.00000 190 8.4076 0.00000 191 8.4606 0.00000 192 8.5135 0.00000 193 8.6118 0.00000 194 8.7372 0.00000 195 8.7708 0.00000 196 8.8230 0.00000 197 8.8678 0.00000 198 8.9585 0.00000 199 9.0424 0.00000 200 9.1977 0.00000 201 9.2739 0.00000 202 9.3098 0.00000 203 9.3989 0.00000 204 9.4643 0.00000 205 9.5143 0.00000 206 9.6563 0.00000 207 9.6869 0.00000 208 9.7634 0.00000 209 9.8442 0.00000 210 9.9110 0.00000 211 10.0316 0.00000 212 10.0828 0.00000 213 10.2171 0.00000 214 10.2586 0.00000 215 10.3079 0.00000 216 10.3640 0.00000 217 10.4960 0.00000 218 10.5260 0.00000 219 10.5722 0.00000 220 10.5898 0.00000 221 10.6427 0.00000 222 10.6800 0.00000 223 10.7792 0.00000 224 10.8695 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1070 2.00000 2 -24.1066 2.00000 3 -24.1054 2.00000 4 -24.1047 2.00000 5 -20.5595 2.00000 6 -20.5594 2.00000 7 -20.4649 2.00000 8 -20.4622 2.00000 9 -20.3114 2.00000 10 -20.2942 2.00000 11 -20.2590 2.00000 12 -20.2361 2.00000 13 -20.2177 2.00000 14 -20.1780 2.00000 15 -20.1518 2.00000 16 -20.1465 2.00000 17 -20.0972 2.00000 18 -20.0732 2.00000 19 -20.0563 2.00000 20 -20.0402 2.00000 21 -20.0194 2.00000 22 -19.9940 2.00000 23 -19.9850 2.00000 24 -19.9660 2.00000 25 -19.9423 2.00000 26 -19.9177 2.00000 27 -19.8901 2.00000 28 -19.8618 2.00000 29 -19.7743 2.00000 30 -19.7674 2.00000 31 -19.7447 2.00000 32 -19.7213 2.00000 33 -19.7057 2.00000 34 -19.6761 2.00000 35 -19.6731 2.00000 36 -19.6529 2.00000 37 -19.5218 2.00000 38 -19.5074 2.00000 39 -19.4967 2.00000 40 -19.4679 2.00000 41 -10.2721 2.00000 42 -10.2184 2.00000 43 -10.1826 2.00000 44 -10.1230 2.00000 45 -8.6845 2.00000 46 -8.6569 2.00000 47 -8.5984 2.00000 48 -8.5332 2.00000 49 -8.5134 2.00000 50 -8.4800 2.00000 51 -8.4646 2.00000 52 -8.3912 2.00000 53 -8.3666 2.00000 54 -8.3180 2.00000 55 -8.2950 2.00000 56 -8.2249 2.00000 57 -8.2034 2.00000 58 -8.1435 2.00000 59 -8.1218 2.00000 60 -8.0867 2.00000 61 -8.0493 2.00000 62 -8.0119 2.00000 63 -7.9509 2.00000 64 -7.9101 2.00000 65 -7.7614 2.00000 66 -7.7217 2.00000 67 -7.6857 2.00000 68 -7.6702 2.00000 69 -7.1918 2.00000 70 -7.1093 2.00000 71 -7.0619 2.00000 72 -7.0389 2.00000 73 -6.9798 2.00000 74 -6.9613 2.00000 75 -6.8100 2.00000 76 -6.7982 2.00000 77 -6.6064 2.00000 78 -6.5832 2.00000 79 -6.5396 2.00000 80 -6.4822 2.00000 81 -6.1277 2.00000 82 -6.1221 2.00000 83 -5.9673 2.00000 84 -5.9483 2.00000 85 -5.3498 2.00000 86 -5.3325 2.00000 87 -5.2123 2.00000 88 -5.1386 2.00000 89 -5.1067 2.00000 90 -5.0602 2.00000 91 -4.9990 2.00000 92 -4.9840 2.00000 93 -4.9451 2.00000 94 -4.9112 2.00000 95 -4.9048 2.00000 96 -4.8168 2.00000 97 -4.7682 2.00000 98 -4.7329 2.00000 99 -4.6709 2.00000 100 -4.6356 2.00000 101 -4.4812 2.00000 102 -4.4281 2.00000 103 -4.3609 2.00000 104 -4.3441 2.00000 105 -3.9051 2.00000 106 -3.8930 2.00000 107 -3.8716 2.00000 108 -3.8403 2.00000 109 -3.8088 2.00000 110 -3.7456 2.00000 111 -3.7399 2.00000 112 -3.6931 2.00000 113 -3.6742 2.00000 114 -3.5612 2.00000 115 -3.5475 2.00000 116 -3.4978 2.00000 117 -3.4731 2.00000 118 -3.4695 2.00000 119 -3.4488 2.00000 120 -3.4320 2.00000 121 -3.3653 2.00000 122 -3.3634 2.00000 123 -3.3212 2.00000 124 -3.3175 2.00000 125 -3.0769 2.00000 126 -3.0746 2.00000 127 -2.8183 2.00000 128 -2.8098 2.00000 129 -2.6441 2.00000 130 -2.6136 2.00000 131 -2.5207 2.00000 132 -2.4897 2.00000 133 -2.4689 2.00000 134 -2.3925 2.00000 135 -2.3743 2.00000 136 -2.3333 2.00000 137 -2.2995 2.00000 138 -2.2894 2.00000 139 -2.2620 2.00000 140 -2.2432 2.00000 141 -2.1595 2.00000 142 -2.1220 2.00000 143 -2.0428 2.00000 144 -2.0143 2.00000 145 -1.9565 2.00000 146 -1.8873 2.00000 147 -1.8255 2.00000 148 -1.8058 2.00000 149 -1.7856 2.00000 150 -1.7779 2.00000 151 -1.7410 2.00000 152 -1.7242 2.00000 153 -1.7106 2.00000 154 -1.7044 2.00000 155 -1.6847 2.00000 156 -1.6736 2.00000 157 -1.6447 2.00000 158 -1.6336 2.00000 159 -1.6217 2.00000 160 -1.5315 2.00000 161 5.0846 0.00000 162 5.2220 0.00000 163 5.5216 0.00000 164 5.8368 0.00000 165 6.3307 0.00000 166 6.4083 0.00000 167 6.4962 0.00000 168 6.6409 0.00000 169 6.7522 0.00000 170 6.8018 0.00000 171 6.9238 0.00000 172 7.0531 0.00000 173 7.1122 0.00000 174 7.1785 0.00000 175 7.2075 0.00000 176 7.3239 0.00000 177 7.3955 0.00000 178 7.4126 0.00000 179 7.4225 0.00000 180 7.5233 0.00000 181 7.5932 0.00000 182 7.6017 0.00000 183 7.7224 0.00000 184 7.7598 0.00000 185 7.7946 0.00000 186 7.8545 0.00000 187 7.9014 0.00000 188 8.0084 0.00000 189 8.1009 0.00000 190 8.2015 0.00000 191 8.2273 0.00000 192 8.3009 0.00000 193 8.4237 0.00000 194 8.5407 0.00000 195 8.5903 0.00000 196 8.6830 0.00000 197 8.7881 0.00000 198 8.8713 0.00000 199 8.9085 0.00000 200 8.9464 0.00000 201 9.2230 0.00000 202 9.2883 0.00000 203 9.3352 0.00000 204 9.5557 0.00000 205 9.6691 0.00000 206 9.7069 0.00000 207 9.7834 0.00000 208 9.7957 0.00000 209 9.9787 0.00000 210 10.0193 0.00000 211 10.0967 0.00000 212 10.1357 0.00000 213 10.2356 0.00000 214 10.3428 0.00000 215 10.3829 0.00000 216 10.4212 0.00000 217 10.5176 0.00000 218 10.5329 0.00000 219 10.6232 0.00000 220 10.6313 0.00000 221 10.7407 0.00000 222 10.8480 0.00000 223 10.8733 0.00000 224 10.9117 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1042 2.00000 2 -24.1035 2.00000 3 -24.1030 2.00000 4 -24.1023 2.00000 5 -20.5377 2.00000 6 -20.5365 2.00000 7 -20.5166 2.00000 8 -20.5154 2.00000 9 -20.2887 2.00000 10 -20.2642 2.00000 11 -20.2354 2.00000 12 -20.2274 2.00000 13 -20.2076 2.00000 14 -20.1926 2.00000 15 -20.1763 2.00000 16 -20.1616 2.00000 17 -20.1244 2.00000 18 -20.0983 2.00000 19 -20.0543 2.00000 20 -20.0377 2.00000 21 -20.0279 2.00000 22 -20.0275 2.00000 23 -20.0127 2.00000 24 -19.9988 2.00000 25 -19.9650 2.00000 26 -19.9180 2.00000 27 -19.8717 2.00000 28 -19.8526 2.00000 29 -19.8011 2.00000 30 -19.7784 2.00000 31 -19.7363 2.00000 32 -19.7072 2.00000 33 -19.6820 2.00000 34 -19.6791 2.00000 35 -19.6536 2.00000 36 -19.6435 2.00000 37 -19.4841 2.00000 38 -19.4785 2.00000 39 -19.4560 2.00000 40 -19.4521 2.00000 41 -10.3075 2.00000 42 -10.2797 2.00000 43 -10.1976 2.00000 44 -10.1656 2.00000 45 -8.6228 2.00000 46 -8.6190 2.00000 47 -8.6124 2.00000 48 -8.6015 2.00000 49 -8.4536 2.00000 50 -8.4381 2.00000 51 -8.3979 2.00000 52 -8.3764 2.00000 53 -8.3397 2.00000 54 -8.3194 2.00000 55 -8.2335 2.00000 56 -8.2297 2.00000 57 -8.2048 2.00000 58 -8.1922 2.00000 59 -8.0919 2.00000 60 -8.0916 2.00000 61 -8.0534 2.00000 62 -7.9655 2.00000 63 -7.8656 2.00000 64 -7.8420 2.00000 65 -7.7174 2.00000 66 -7.6796 2.00000 67 -7.5588 2.00000 68 -7.5495 2.00000 69 -7.2136 2.00000 70 -7.1991 2.00000 71 -7.1798 2.00000 72 -7.1224 2.00000 73 -7.0984 2.00000 74 -7.0471 2.00000 75 -6.8721 2.00000 76 -6.8614 2.00000 77 -6.5260 2.00000 78 -6.5020 2.00000 79 -6.4190 2.00000 80 -6.4064 2.00000 81 -6.1196 2.00000 82 -6.0968 2.00000 83 -5.9597 2.00000 84 -5.9588 2.00000 85 -5.3344 2.00000 86 -5.3114 2.00000 87 -5.2252 2.00000 88 -5.2215 2.00000 89 -5.1335 2.00000 90 -5.1169 2.00000 91 -5.0955 2.00000 92 -5.0120 2.00000 93 -4.9888 2.00000 94 -4.9815 2.00000 95 -4.9482 2.00000 96 -4.9089 2.00000 97 -4.8859 2.00000 98 -4.7857 2.00000 99 -4.7278 2.00000 100 -4.6828 2.00000 101 -4.5319 2.00000 102 -4.3625 2.00000 103 -4.3521 2.00000 104 -4.2777 2.00000 105 -3.9722 2.00000 106 -3.9206 2.00000 107 -3.8916 2.00000 108 -3.8341 2.00000 109 -3.7651 2.00000 110 -3.7326 2.00000 111 -3.6840 2.00000 112 -3.6721 2.00000 113 -3.5652 2.00000 114 -3.5478 2.00000 115 -3.5048 2.00000 116 -3.4876 2.00000 117 -3.4875 2.00000 118 -3.4744 2.00000 119 -3.4635 2.00000 120 -3.4620 2.00000 121 -3.3601 2.00000 122 -3.3378 2.00000 123 -3.3253 2.00000 124 -3.3108 2.00000 125 -3.0578 2.00000 126 -3.0547 2.00000 127 -2.7625 2.00000 128 -2.7583 2.00000 129 -2.5753 2.00000 130 -2.5493 2.00000 131 -2.5361 2.00000 132 -2.5027 2.00000 133 -2.4864 2.00000 134 -2.4160 2.00000 135 -2.4089 2.00000 136 -2.3487 2.00000 137 -2.3115 2.00000 138 -2.2997 2.00000 139 -2.2762 2.00000 140 -2.2562 2.00000 141 -2.2044 2.00000 142 -2.1948 2.00000 143 -2.0434 2.00000 144 -1.9909 2.00000 145 -1.9644 2.00000 146 -1.9118 2.00000 147 -1.8300 2.00000 148 -1.8133 2.00000 149 -1.7975 2.00000 150 -1.7545 2.00000 151 -1.7458 2.00000 152 -1.7251 2.00000 153 -1.7223 2.00000 154 -1.6909 2.00000 155 -1.6798 2.00000 156 -1.6733 2.00000 157 -1.6500 2.00000 158 -1.6217 2.00000 159 -1.5921 2.00000 160 -1.5811 2.00000 161 5.8588 0.00000 162 5.8622 0.00000 163 6.0260 0.00000 164 6.0427 0.00000 165 6.2260 0.00000 166 6.3003 0.00000 167 6.3719 0.00000 168 6.5980 0.00000 169 6.6213 0.00000 170 6.7738 0.00000 171 6.8682 0.00000 172 6.9256 0.00000 173 7.0190 0.00000 174 7.0743 0.00000 175 7.1498 0.00000 176 7.2025 0.00000 177 7.3208 0.00000 178 7.4055 0.00000 179 7.4312 0.00000 180 7.4407 0.00000 181 7.4713 0.00000 182 7.5423 0.00000 183 7.5994 0.00000 184 7.6641 0.00000 185 7.7773 0.00000 186 7.7863 0.00000 187 7.7959 0.00000 188 7.8293 0.00000 189 7.8754 0.00000 190 8.0072 0.00000 191 8.0442 0.00000 192 8.2095 0.00000 193 8.2410 0.00000 194 8.4413 0.00000 195 8.4985 0.00000 196 8.5234 0.00000 197 8.5987 0.00000 198 8.6985 0.00000 199 8.7781 0.00000 200 8.9075 0.00000 201 8.9679 0.00000 202 9.3014 0.00000 203 9.3156 0.00000 204 9.5712 0.00000 205 9.6732 0.00000 206 9.6904 0.00000 207 9.9983 0.00000 208 9.9997 0.00000 209 10.0246 0.00000 210 10.0642 0.00000 211 10.1162 0.00000 212 10.1838 0.00000 213 10.3106 0.00000 214 10.3599 0.00000 215 10.4888 0.00000 216 10.5252 0.00000 217 10.6532 0.00000 218 10.7447 0.00000 219 10.7736 0.00000 220 10.8535 0.00000 221 10.8663 0.00000 222 10.9579 0.00000 223 11.0115 0.00000 224 11.1498 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1073 2.00000 2 -24.1067 2.00000 3 -24.1059 2.00000 4 -24.1046 2.00000 5 -20.5599 2.00000 6 -20.5581 2.00000 7 -20.4633 2.00000 8 -20.4555 2.00000 9 -20.3140 2.00000 10 -20.3017 2.00000 11 -20.2857 2.00000 12 -20.2581 2.00000 13 -20.2312 2.00000 14 -20.1847 2.00000 15 -20.1475 2.00000 16 -20.1307 2.00000 17 -20.1111 2.00000 18 -20.0869 2.00000 19 -20.0545 2.00000 20 -20.0390 2.00000 21 -20.0200 2.00000 22 -20.0107 2.00000 23 -19.9770 2.00000 24 -19.9546 2.00000 25 -19.9195 2.00000 26 -19.9110 2.00000 27 -19.8707 2.00000 28 -19.8490 2.00000 29 -19.7779 2.00000 30 -19.7497 2.00000 31 -19.7374 2.00000 32 -19.7268 2.00000 33 -19.6980 2.00000 34 -19.6853 2.00000 35 -19.6682 2.00000 36 -19.6518 2.00000 37 -19.5271 2.00000 38 -19.5178 2.00000 39 -19.4821 2.00000 40 -19.4634 2.00000 41 -10.3040 2.00000 42 -10.2377 2.00000 43 -10.2220 2.00000 44 -10.1476 2.00000 45 -8.7051 2.00000 46 -8.6631 2.00000 47 -8.6226 2.00000 48 -8.5312 2.00000 49 -8.5004 2.00000 50 -8.4593 2.00000 51 -8.4187 2.00000 52 -8.3820 2.00000 53 -8.3612 2.00000 54 -8.3204 2.00000 55 -8.3033 2.00000 56 -8.2243 2.00000 57 -8.1949 2.00000 58 -8.1687 2.00000 59 -8.1279 2.00000 60 -8.0841 2.00000 61 -8.0714 2.00000 62 -8.0347 2.00000 63 -7.9910 2.00000 64 -7.9743 2.00000 65 -7.8210 2.00000 66 -7.7969 2.00000 67 -7.6542 2.00000 68 -7.5827 2.00000 69 -7.1338 2.00000 70 -7.0696 2.00000 71 -6.9974 2.00000 72 -6.9273 2.00000 73 -6.9066 2.00000 74 -6.8726 2.00000 75 -6.8443 2.00000 76 -6.7521 2.00000 77 -6.6540 2.00000 78 -6.5663 2.00000 79 -6.5243 2.00000 80 -6.4480 2.00000 81 -6.1841 2.00000 82 -6.1799 2.00000 83 -5.9903 2.00000 84 -5.9775 2.00000 85 -5.3891 2.00000 86 -5.3642 2.00000 87 -5.2553 2.00000 88 -5.1360 2.00000 89 -5.0856 2.00000 90 -5.0381 2.00000 91 -4.9958 2.00000 92 -4.9654 2.00000 93 -4.9076 2.00000 94 -4.8435 2.00000 95 -4.7948 2.00000 96 -4.7809 2.00000 97 -4.7283 2.00000 98 -4.6638 2.00000 99 -4.6220 2.00000 100 -4.5903 2.00000 101 -4.4544 2.00000 102 -4.4461 2.00000 103 -4.4143 2.00000 104 -4.3610 2.00000 105 -3.9699 2.00000 106 -3.9617 2.00000 107 -3.9051 2.00000 108 -3.8760 2.00000 109 -3.8187 2.00000 110 -3.8017 2.00000 111 -3.7696 2.00000 112 -3.7540 2.00000 113 -3.7062 2.00000 114 -3.5669 2.00000 115 -3.5569 2.00000 116 -3.5069 2.00000 117 -3.4900 2.00000 118 -3.4785 2.00000 119 -3.4391 2.00000 120 -3.4224 2.00000 121 -3.3767 2.00000 122 -3.3565 2.00000 123 -3.3291 2.00000 124 -3.3228 2.00000 125 -3.0899 2.00000 126 -3.0802 2.00000 127 -2.8031 2.00000 128 -2.7957 2.00000 129 -2.6835 2.00000 130 -2.5936 2.00000 131 -2.5565 2.00000 132 -2.4994 2.00000 133 -2.4766 2.00000 134 -2.3608 2.00000 135 -2.3442 2.00000 136 -2.3244 2.00000 137 -2.2975 2.00000 138 -2.2874 2.00000 139 -2.2613 2.00000 140 -2.2126 2.00000 141 -2.1858 2.00000 142 -2.1349 2.00000 143 -2.0354 2.00000 144 -2.0177 2.00000 145 -1.9622 2.00000 146 -1.8982 2.00000 147 -1.8329 2.00000 148 -1.8257 2.00000 149 -1.7893 2.00000 150 -1.7811 2.00000 151 -1.7515 2.00000 152 -1.7276 2.00000 153 -1.7245 2.00000 154 -1.7051 2.00000 155 -1.6959 2.00000 156 -1.6658 2.00000 157 -1.6334 2.00000 158 -1.6240 2.00000 159 -1.6112 2.00000 160 -1.4957 2.00000 161 5.3270 0.00000 162 5.4587 0.00000 163 5.6870 0.00000 164 5.9800 0.00000 165 6.0500 0.00000 166 6.1845 0.00000 167 6.3018 0.00000 168 6.5437 0.00000 169 6.6945 0.00000 170 6.7416 0.00000 171 6.7966 0.00000 172 7.0689 0.00000 173 7.1248 0.00000 174 7.1941 0.00000 175 7.3023 0.00000 176 7.3151 0.00000 177 7.3589 0.00000 178 7.4168 0.00000 179 7.4413 0.00000 180 7.5128 0.00000 181 7.5405 0.00000 182 7.6373 0.00000 183 7.6870 0.00000 184 7.7494 0.00000 185 7.8047 0.00000 186 7.8917 0.00000 187 7.9613 0.00000 188 7.9983 0.00000 189 8.0841 0.00000 190 8.1856 0.00000 191 8.2366 0.00000 192 8.3834 0.00000 193 8.4840 0.00000 194 8.5841 0.00000 195 8.6925 0.00000 196 8.7887 0.00000 197 8.8369 0.00000 198 8.9968 0.00000 199 9.0431 0.00000 200 9.1395 0.00000 201 9.2996 0.00000 202 9.4048 0.00000 203 9.4404 0.00000 204 9.5070 0.00000 205 9.5488 0.00000 206 9.6704 0.00000 207 9.7480 0.00000 208 9.8529 0.00000 209 9.8960 0.00000 210 10.0112 0.00000 211 10.0489 0.00000 212 10.0625 0.00000 213 10.1541 0.00000 214 10.2828 0.00000 215 10.4316 0.00000 216 10.4421 0.00000 217 10.5210 0.00000 218 10.5773 0.00000 219 10.5789 0.00000 220 10.6278 0.00000 221 10.6808 0.00000 222 10.7891 0.00000 223 10.8565 0.00000 224 10.9156 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.992 9.582 -0.000 -0.000 0.000 -0.000 -0.000 0.000 9.582 30.498 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 7.066 0.001 -0.000 10.433 0.001 -0.001 -0.000 -0.000 0.001 7.066 0.001 0.001 10.433 0.001 0.000 0.000 -0.000 0.001 7.067 -0.001 0.001 10.435 -0.000 -0.000 10.433 0.001 -0.001 14.545 0.002 -0.001 -0.000 -0.000 0.001 10.433 0.001 0.002 14.545 0.001 0.000 0.000 -0.001 0.001 10.435 -0.001 0.001 14.547 -0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.902 -0.046 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.002 0.007 -0.005 -0.046 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.110 -0.001 0.003 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.110 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.002 0.104 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.011 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011 0.046 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.019 0.004 -0.012 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.004 0.014 -0.015 -0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.012 -0.015 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2852032 Edisp (eV): -5.81564 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.04349 462.04349 462.04349 Ewald -3686.20181 -3120.45296 -3790.53760 -0.00000 0.00000 997.69897 Hartree 2568.55406 2815.31355 2558.83583 -0.00002 0.00001 413.79548 E(xc) -1474.34492 -1471.80610 -1474.87470 0.00024 0.00004 3.49194 Local -3384.83489 -4119.65714 -3299.30836 0.00312 -0.00005 -1259.27349 n-local -851.06974 -853.33989 -853.81524 -0.00072 0.00020 3.53260 augment 214.75826 210.03729 216.59408 -0.00200 -0.00047 -9.74807 Kinetic 6158.38455 6086.55921 6188.58320 -0.00013 0.00014 -148.85410 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.02807 -7.85393 -8.20757 0.00000 0.00000 0.24825 ------------------------------------------------------------------------------------- Total -0.73908 0.84351 -0.68687 0.00000 0.00000 0.89158 in kB -1.38560 1.58140 -1.28772 0.00000 0.00000 1.67151 external pressure = -0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.60 direct lattice vectors reciprocal lattice vectors 9.978042473 0.000000000 -0.049336793 0.100299273 -0.139605907 0.016020643 4.989021237 3.581510347 -0.024668397 0.000000000 0.279211814 0.000000000 -3.822744414 0.000000000 23.932778031 0.000206764 0.000000000 0.041816725 length of vectors 9.978164446 6.141511035 24.236155618 0.172645343 0.279211814 0.041817237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.465E-13 -.143E-12 -.370E-13 -.518E-11 0.169E-11 0.188E-11 0.388E-25 0.000E+00 0.000E+00 0.164E-12 0.231E-12 0.578E-12 -.213E-12 0.101E-12 0.107E-12 -.213E-12 -.998E-13 0.174E-12 -.207E-24 0.000E+00 0.000E+00 0.347E-12 -.887E-14 -.126E-11 0.203E-05 -.116E+01 0.464E-05 0.481E-11 0.797E+00 -.139E-11 0.497E-18 0.248E+00 0.805E-19 0.360E-07 -.136E-02 -.223E-06 -.203E-05 0.116E+01 -.464E-05 -.482E-11 -.797E+00 0.137E-11 -.464E-17 -.248E+00 -.686E-19 -.360E-07 0.136E-02 0.223E-06 -.102E+02 -.324E+01 -.244E+02 0.108E+02 0.294E+01 0.246E+02 -.645E+00 0.270E+00 -.295E+00 0.799E-02 0.159E-02 0.158E-01 0.102E+02 -.324E+01 0.244E+02 -.108E+02 0.294E+01 -.246E+02 0.645E+00 0.270E+00 0.295E+00 -.799E-02 0.159E-02 -.158E-01 0.102E+02 0.324E+01 0.244E+02 -.108E+02 -.294E+01 -.246E+02 0.645E+00 -.270E+00 0.295E+00 -.799E-02 -.159E-02 -.158E-01 -.102E+02 0.324E+01 -.244E+02 0.108E+02 -.294E+01 0.246E+02 -.645E+00 -.270E+00 -.295E+00 0.799E-02 -.159E-02 0.158E-01 0.138E+03 -.154E+03 -.606E+02 -.167E+03 0.183E+03 0.699E+02 0.282E+02 -.289E+02 -.929E+01 0.827E-02 0.368E-01 0.272E-01 -.138E+03 -.154E+03 0.606E+02 0.167E+03 0.183E+03 -.699E+02 -.282E+02 -.289E+02 0.929E+01 -.827E-02 0.368E-01 -.272E-01 -.138E+03 0.154E+03 0.606E+02 0.167E+03 -.183E+03 -.699E+02 -.282E+02 0.289E+02 0.929E+01 -.827E-02 -.368E-01 -.272E-01 0.138E+03 0.154E+03 -.606E+02 -.167E+03 -.183E+03 0.699E+02 0.282E+02 0.289E+02 -.929E+01 0.827E-02 -.368E-01 0.272E-01 -.156E+03 0.451E+01 -.171E+03 0.186E+03 -.539E+01 0.202E+03 -.297E+02 0.937E+00 -.311E+02 0.196E-01 -.123E-02 0.348E-01 0.156E+03 0.451E+01 0.171E+03 -.186E+03 -.539E+01 -.202E+03 0.297E+02 0.937E+00 0.311E+02 -.196E-01 -.123E-02 -.348E-01 0.156E+03 -.451E+01 0.171E+03 -.186E+03 0.539E+01 -.202E+03 0.297E+02 -.937E+00 0.311E+02 -.196E-01 0.123E-02 -.348E-01 -.156E+03 -.451E+01 -.171E+03 0.186E+03 0.539E+01 0.202E+03 -.297E+02 -.937E+00 -.311E+02 0.196E-01 0.123E-02 0.348E-01 -.110E+03 -.611E+02 0.199E+03 0.126E+03 0.702E+02 -.237E+03 -.169E+02 -.914E+01 0.378E+02 -.396E-02 0.320E-02 0.277E-01 0.110E+03 -.611E+02 -.199E+03 -.126E+03 0.702E+02 0.237E+03 0.169E+02 -.914E+01 -.378E+02 0.395E-02 0.320E-02 -.277E-01 0.110E+03 0.611E+02 -.199E+03 -.126E+03 -.702E+02 0.237E+03 0.169E+02 0.914E+01 -.378E+02 0.396E-02 -.320E-02 -.277E-01 -.110E+03 0.611E+02 0.199E+03 0.126E+03 -.702E+02 -.237E+03 -.169E+02 0.914E+01 0.378E+02 -.395E-02 -.320E-02 0.277E-01 0.978E+02 0.208E+03 -.162E+02 -.118E+03 -.246E+03 0.150E+02 0.198E+02 0.373E+02 0.120E+01 0.500E-02 -.205E-01 0.115E-01 -.978E+02 0.208E+03 0.162E+02 0.118E+03 -.246E+03 -.150E+02 -.198E+02 0.373E+02 -.120E+01 -.500E-02 -.205E-01 -.115E-01 -.978E+02 -.208E+03 0.162E+02 0.118E+03 0.246E+03 -.150E+02 -.198E+02 -.373E+02 -.120E+01 -.500E-02 0.205E-01 -.115E-01 0.978E+02 -.208E+03 -.162E+02 -.118E+03 0.246E+03 0.150E+02 0.198E+02 -.373E+02 0.120E+01 0.500E-02 0.205E-01 0.115E-01 -.328E+02 -.256E+02 0.445E+02 0.396E+02 0.146E+02 -.779E+02 -.687E+01 0.110E+02 0.333E+02 0.363E-02 -.195E-01 0.499E-03 0.328E+02 -.256E+02 -.445E+02 -.396E+02 0.146E+02 0.779E+02 0.687E+01 0.110E+02 -.333E+02 -.363E-02 -.195E-01 -.501E-03 0.328E+02 0.256E+02 -.445E+02 -.396E+02 -.146E+02 0.779E+02 0.687E+01 -.110E+02 -.333E+02 -.363E-02 0.195E-01 -.499E-03 -.328E+02 0.256E+02 0.445E+02 0.396E+02 -.146E+02 -.779E+02 -.687E+01 -.110E+02 0.333E+02 0.363E-02 0.195E-01 0.501E-03 0.432E+02 -.327E+02 -.447E+01 -.559E+02 0.644E+02 -.479E+01 0.127E+02 -.317E+02 0.927E+01 0.139E-01 0.908E-02 -.293E-02 -.432E+02 -.327E+02 0.447E+01 0.559E+02 0.644E+02 0.479E+01 -.127E+02 -.317E+02 -.927E+01 -.139E-01 0.908E-02 0.292E-02 -.432E+02 0.327E+02 0.447E+01 0.559E+02 -.644E+02 0.479E+01 -.127E+02 0.317E+02 -.927E+01 -.139E-01 -.908E-02 0.293E-02 0.432E+02 0.327E+02 -.447E+01 -.559E+02 -.644E+02 -.479E+01 0.127E+02 0.317E+02 0.927E+01 0.139E-01 -.908E-02 -.292E-02 -.803E+01 0.500E+02 -.266E+02 0.385E+02 -.656E+02 0.244E+02 -.304E+02 0.157E+02 0.227E+01 0.367E-01 -.199E-01 0.321E-01 0.803E+01 0.500E+02 0.266E+02 -.385E+02 -.656E+02 -.244E+02 0.304E+02 0.157E+02 -.227E+01 -.367E-01 -.199E-01 -.321E-01 0.803E+01 -.500E+02 0.266E+02 -.385E+02 0.656E+02 -.244E+02 0.304E+02 -.157E+02 -.227E+01 -.367E-01 0.199E-01 -.321E-01 -.803E+01 -.500E+02 -.266E+02 0.385E+02 0.656E+02 0.244E+02 -.304E+02 -.157E+02 0.227E+01 0.367E-01 0.199E-01 0.321E-01 -.611E+00 0.478E+01 0.535E+02 0.500E+01 -.145E+02 -.875E+02 -.441E+01 0.976E+01 0.340E+02 -.900E-02 0.161E-01 -.493E-01 0.611E+00 0.478E+01 -.535E+02 -.500E+01 -.145E+02 0.875E+02 0.441E+01 0.976E+01 -.340E+02 0.900E-02 0.161E-01 0.493E-01 0.611E+00 -.478E+01 -.535E+02 -.500E+01 0.145E+02 0.875E+02 0.441E+01 -.976E+01 -.340E+02 0.900E-02 -.161E-01 0.493E-01 -.611E+00 -.478E+01 0.535E+02 0.500E+01 0.145E+02 -.875E+02 -.441E+01 -.976E+01 0.340E+02 -.900E-02 -.161E-01 -.493E-01 0.137E+01 -.266E+02 -.237E+01 0.131E+02 0.574E+02 0.445E+01 -.145E+02 -.307E+02 -.210E+01 0.239E-01 -.250E-02 -.300E-01 -.137E+01 -.266E+02 0.237E+01 -.131E+02 0.574E+02 -.445E+01 0.145E+02 -.307E+02 0.210E+01 -.238E-01 -.250E-02 0.300E-01 -.137E+01 0.266E+02 0.237E+01 -.131E+02 -.574E+02 -.445E+01 0.145E+02 0.307E+02 0.210E+01 -.239E-01 0.250E-02 0.300E-01 0.137E+01 0.266E+02 -.237E+01 0.131E+02 -.574E+02 0.445E+01 -.145E+02 0.307E+02 -.210E+01 0.238E-01 0.250E-02 -.300E-01 0.109E+02 -.760E+01 -.200E+02 -.966E+01 0.926E+01 0.536E+02 -.122E+01 -.168E+01 -.336E+02 0.287E-02 -.811E-02 0.362E-01 -.109E+02 -.760E+01 0.200E+02 0.966E+01 0.926E+01 -.536E+02 0.122E+01 -.168E+01 0.336E+02 -.287E-02 -.811E-02 -.362E-01 -.109E+02 0.760E+01 0.200E+02 0.966E+01 -.926E+01 -.536E+02 0.122E+01 0.168E+01 0.336E+02 -.287E-02 0.811E-02 -.362E-01 0.109E+02 0.760E+01 -.200E+02 -.966E+01 -.926E+01 0.536E+02 -.122E+01 0.168E+01 -.336E+02 0.287E-02 0.811E-02 0.362E-01 -.294E+02 0.192E+01 -.467E+02 0.337E+02 -.390E+01 0.531E+02 -.427E+01 0.198E+01 -.633E+01 0.188E-03 0.220E-03 0.180E-02 0.294E+02 0.192E+01 0.467E+02 -.337E+02 -.390E+01 -.531E+02 0.427E+01 0.198E+01 0.633E+01 -.188E-03 0.220E-03 -.180E-02 0.294E+02 -.192E+01 0.467E+02 -.337E+02 0.390E+01 -.531E+02 0.427E+01 -.198E+01 0.633E+01 -.188E-03 -.220E-03 -.180E-02 -.294E+02 -.192E+01 -.467E+02 0.337E+02 0.390E+01 0.531E+02 -.427E+01 -.198E+01 -.633E+01 0.188E-03 -.220E-03 0.180E-02 0.235E+02 -.466E+02 -.877E+01 -.284E+02 0.525E+02 0.104E+02 0.486E+01 -.585E+01 -.168E+01 0.924E-03 -.676E-03 0.161E-02 -.235E+02 -.466E+02 0.877E+01 0.284E+02 0.525E+02 -.104E+02 -.486E+01 -.585E+01 0.168E+01 -.924E-03 -.676E-03 -.161E-02 -.235E+02 0.466E+02 0.877E+01 0.284E+02 -.525E+02 -.104E+02 -.486E+01 0.585E+01 0.168E+01 -.924E-03 0.676E-03 -.161E-02 0.235E+02 0.466E+02 -.877E+01 -.284E+02 -.525E+02 0.104E+02 0.486E+01 0.585E+01 -.168E+01 0.924E-03 0.676E-03 0.161E-02 0.272E+02 0.444E+02 0.770E+01 -.313E+02 -.511E+02 -.821E+01 0.397E+01 0.666E+01 0.508E+00 0.546E-03 0.287E-03 0.150E-02 -.272E+02 0.444E+02 -.770E+01 0.313E+02 -.511E+02 0.821E+01 -.397E+01 0.666E+01 -.508E+00 -.546E-03 0.287E-03 -.150E-02 -.272E+02 -.444E+02 -.770E+01 0.313E+02 0.511E+02 0.821E+01 -.397E+01 -.666E+01 -.508E+00 -.546E-03 -.287E-03 -.150E-02 0.272E+02 -.444E+02 0.770E+01 -.313E+02 0.511E+02 -.821E+01 0.397E+01 -.666E+01 0.508E+00 0.546E-03 -.287E-03 0.150E-02 -.371E+02 0.170E+02 -.338E+02 0.437E+02 -.183E+02 0.380E+02 -.654E+01 0.132E+01 -.416E+01 -.125E-02 -.277E-03 0.828E-03 0.371E+02 0.170E+02 0.338E+02 -.437E+02 -.183E+02 -.380E+02 0.654E+01 0.132E+01 0.416E+01 0.125E-02 -.277E-03 -.828E-03 0.371E+02 -.170E+02 0.338E+02 -.437E+02 0.183E+02 -.380E+02 0.654E+01 -.132E+01 0.416E+01 0.125E-02 0.277E-03 -.828E-03 -.371E+02 -.170E+02 -.338E+02 0.437E+02 0.183E+02 0.380E+02 -.654E+01 -.132E+01 -.416E+01 -.125E-02 0.277E-03 0.828E-03 0.211E+02 -.253E+02 -.441E+02 -.231E+02 0.300E+02 0.502E+02 0.198E+01 -.480E+01 -.608E+01 0.172E-02 -.135E-02 0.408E-02 -.211E+02 -.253E+02 0.441E+02 0.231E+02 0.300E+02 -.502E+02 -.198E+01 -.480E+01 0.608E+01 -.172E-02 -.135E-02 -.408E-02 -.211E+02 0.253E+02 0.441E+02 0.231E+02 -.300E+02 -.502E+02 -.198E+01 0.480E+01 0.608E+01 -.172E-02 0.135E-02 -.408E-02 0.211E+02 0.253E+02 -.441E+02 -.231E+02 -.300E+02 0.502E+02 0.198E+01 0.480E+01 -.608E+01 0.172E-02 0.135E-02 0.408E-02 0.542E+02 0.172E+02 0.264E+02 -.605E+02 -.186E+02 -.314E+02 0.624E+01 0.146E+01 0.506E+01 0.422E-03 -.211E-02 -.153E-03 -.542E+02 0.172E+02 -.264E+02 0.605E+02 -.186E+02 0.314E+02 -.624E+01 0.146E+01 -.506E+01 -.422E-03 -.211E-02 0.153E-03 -.542E+02 -.172E+02 -.264E+02 0.605E+02 0.186E+02 0.314E+02 -.624E+01 -.146E+01 -.506E+01 -.422E-03 0.211E-02 0.153E-03 0.542E+02 -.172E+02 0.264E+02 -.605E+02 0.186E+02 -.314E+02 0.624E+01 -.146E+01 0.506E+01 0.422E-03 0.211E-02 -.153E-03 0.350E+02 0.255E+02 -.368E+02 -.400E+02 -.283E+02 0.423E+02 0.505E+01 0.281E+01 -.534E+01 -.155E-02 0.108E-02 -.470E-02 -.350E+02 0.255E+02 0.368E+02 0.400E+02 -.283E+02 -.423E+02 -.505E+01 0.281E+01 0.534E+01 0.155E-02 0.108E-02 0.470E-02 -.350E+02 -.255E+02 0.368E+02 0.400E+02 0.283E+02 -.423E+02 -.505E+01 -.281E+01 0.534E+01 0.155E-02 -.108E-02 0.470E-02 0.350E+02 -.255E+02 -.368E+02 -.400E+02 0.283E+02 0.423E+02 0.505E+01 -.281E+01 -.534E+01 -.155E-02 -.108E-02 -.470E-02 -.198E+02 -.439E+02 -.152E+02 0.230E+02 0.498E+02 0.183E+02 -.321E+01 -.594E+01 -.310E+01 -.562E-03 0.239E-02 -.431E-02 0.198E+02 -.439E+02 0.152E+02 -.230E+02 0.498E+02 -.183E+02 0.321E+01 -.594E+01 0.310E+01 0.562E-03 0.239E-02 0.431E-02 0.198E+02 0.439E+02 0.152E+02 -.230E+02 -.498E+02 -.183E+02 0.321E+01 0.594E+01 0.310E+01 0.562E-03 -.239E-02 0.431E-02 -.198E+02 0.439E+02 -.152E+02 0.230E+02 -.498E+02 0.183E+02 -.321E+01 0.594E+01 -.310E+01 -.562E-03 -.239E-02 -.431E-02 -.136E+02 0.465E+02 -.222E+02 0.164E+02 -.528E+02 0.258E+02 -.280E+01 0.629E+01 -.360E+01 0.128E-02 -.106E-03 -.424E-02 0.136E+02 0.465E+02 0.222E+02 -.164E+02 -.528E+02 -.258E+02 0.280E+01 0.629E+01 0.360E+01 -.128E-02 -.106E-03 0.424E-02 0.136E+02 -.465E+02 0.222E+02 -.164E+02 0.528E+02 -.258E+02 0.280E+01 -.629E+01 0.360E+01 -.128E-02 0.106E-03 0.424E-02 -.136E+02 -.465E+02 -.222E+02 0.164E+02 0.528E+02 0.258E+02 -.280E+01 -.629E+01 -.360E+01 0.128E-02 0.106E-03 -.424E-02 0.582E+02 0.132E+02 0.228E+02 -.653E+02 -.149E+02 -.260E+02 0.717E+01 0.164E+01 0.321E+01 0.594E-03 -.352E-03 -.313E-02 -.582E+02 0.132E+02 -.228E+02 0.653E+02 -.149E+02 0.260E+02 -.717E+01 0.164E+01 -.321E+01 -.594E-03 -.352E-03 0.313E-02 -.582E+02 -.132E+02 -.228E+02 0.653E+02 0.149E+02 0.260E+02 -.717E+01 -.164E+01 -.321E+01 -.594E-03 0.352E-03 0.313E-02 0.582E+02 -.132E+02 0.228E+02 -.653E+02 0.149E+02 -.260E+02 0.717E+01 -.164E+01 0.321E+01 0.594E-03 0.352E-03 -.313E-02 0.727E+01 0.408E+02 0.359E+02 -.827E+01 -.475E+02 -.400E+02 0.100E+01 0.675E+01 0.405E+01 -.640E-04 -.695E-03 0.472E-02 -.727E+01 0.408E+02 -.359E+02 0.827E+01 -.475E+02 0.400E+02 -.100E+01 0.675E+01 -.405E+01 0.640E-04 -.695E-03 -.472E-02 -.727E+01 -.408E+02 -.359E+02 0.827E+01 0.475E+02 0.400E+02 -.100E+01 -.675E+01 -.405E+01 0.640E-04 0.695E-03 -.472E-02 0.727E+01 -.408E+02 0.359E+02 -.827E+01 0.475E+02 -.400E+02 0.100E+01 -.675E+01 0.405E+01 -.640E-04 0.695E-03 0.472E-02 0.510E+01 -.394E+02 0.370E+02 -.562E+01 0.458E+02 -.417E+02 0.510E+00 -.641E+01 0.463E+01 -.253E-03 -.884E-03 0.398E-02 -.510E+01 -.394E+02 -.370E+02 0.562E+01 0.458E+02 0.417E+02 -.510E+00 -.641E+01 -.463E+01 0.253E-03 -.884E-03 -.398E-02 -.510E+01 0.394E+02 -.370E+02 0.562E+01 -.458E+02 0.417E+02 -.510E+00 0.641E+01 -.463E+01 0.253E-03 0.884E-03 -.398E-02 0.510E+01 0.394E+02 0.370E+02 -.562E+01 -.458E+02 -.417E+02 0.510E+00 0.641E+01 0.463E+01 -.253E-03 0.884E-03 0.398E-02 ----------------------------------------------------------------------------------------------- 0.493E-10 0.166E-10 -.248E-10 0.195E-13 0.000E+00 -.227E-12 -.955E-14 -.799E-14 0.204E-13 0.679E-11 -.181E-11 0.147E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 -1.91137 0.00000 11.96639 -0.000000 -0.000000 0.000000 4.03334 3.16583 5.95853 -0.000000 -0.123132 0.000000 7.11098 0.41568 17.90025 -0.000000 0.123132 0.000000 8.20712 3.20166 2.90372 -0.031902 -0.026716 0.015126 9.83759 3.20166 8.96399 0.031902 -0.026716 -0.015126 2.93720 0.37985 20.95505 0.031902 0.026716 -0.015126 1.30673 0.37985 14.89478 -0.031902 0.026716 0.015126 2.21355 0.68492 3.24260 0.041326 -0.020675 -0.004290 5.85312 0.68492 8.67445 -0.041326 -0.020675 0.004290 8.93077 2.89659 20.61617 -0.041326 0.020675 0.004290 5.29120 2.89659 15.18432 0.041326 0.020675 -0.004290 9.23317 3.14745 3.97187 0.001002 0.057066 -0.033789 8.81154 3.14745 7.89584 -0.001002 0.057066 0.033789 1.91115 0.43406 19.88690 -0.001002 -0.057066 0.033789 2.33278 0.43406 15.96293 0.001002 -0.057066 -0.033789 8.84597 3.51983 1.58254 -0.040612 -0.036917 0.074917 9.19874 3.51983 10.28517 0.040612 -0.036917 -0.074917 2.29835 0.06168 22.27623 0.040612 0.036917 -0.074917 1.94558 0.06168 13.57360 -0.040612 0.036917 0.074917 7.51807 1.88015 2.78905 0.025956 0.019874 -0.037429 10.52665 1.88015 9.07866 -0.025956 0.019874 0.037429 3.62625 1.70136 21.06972 -0.025956 -0.019874 0.037429 0.61767 1.70136 14.78011 0.025956 -0.019874 -0.037429 10.70970 1.58227 1.05608 -0.038267 0.012460 -0.007762 7.33501 1.58227 10.81164 0.038267 0.012460 0.007762 0.43462 1.99924 22.80269 0.038267 -0.012460 0.007762 3.80931 1.99924 13.04714 -0.038267 -0.012460 -0.007762 5.08767 2.34845 1.62989 0.023387 0.022286 0.017857 2.97900 2.34845 10.28717 -0.023387 0.022286 -0.017857 6.05665 1.23306 22.22889 -0.023387 -0.022286 -0.017857 8.16531 1.23306 13.57161 0.023387 -0.022286 0.017857 8.00512 0.38700 0.47229 0.082782 0.026793 0.043232 0.06155 0.38700 11.44476 -0.082782 0.026793 -0.043232 -1.84982 -0.38700 23.41115 -0.082782 -0.026793 -0.043232 6.09375 -0.38700 12.43868 0.082782 -0.026793 0.043232 7.72232 1.06805 6.66825 -0.023108 0.048015 -0.022461 10.32240 1.06805 5.19946 0.023108 0.048015 0.022461 3.42200 2.51346 17.19052 0.023108 -0.048015 0.022461 0.82192 2.51346 18.65931 -0.023108 -0.048015 -0.022461 2.73726 1.75561 6.74379 -0.037146 0.009550 -0.043272 5.32941 1.75561 5.17326 0.037146 0.009550 0.043272 8.40706 1.82590 17.11498 0.037146 -0.009550 0.043272 5.81491 1.82590 18.68551 -0.037146 -0.009550 -0.043272 12.82563 3.16302 4.22725 0.009869 -0.035427 0.030356 5.21908 3.16302 7.64046 -0.009869 -0.035427 -0.030356 -1.68131 0.41849 19.63152 -0.009869 0.035427 -0.030356 5.92523 0.41849 16.21831 0.009869 0.035427 0.030356 1.25104 1.34660 1.90986 0.039880 -0.028340 0.000569 6.81563 1.34660 10.00719 -0.039880 -0.028340 -0.000569 -0.08477 2.23491 21.99825 -0.039880 0.028340 -0.000569 4.32869 2.23491 13.85158 0.039880 0.028340 0.000569 10.09552 2.31836 1.29452 -0.027424 0.024828 -0.054525 7.94920 2.31836 10.57320 0.027424 0.024828 0.054525 1.04880 1.26315 22.56425 0.027424 -0.024828 0.054525 3.19512 1.26315 13.28558 -0.027424 -0.024828 -0.054525 4.59994 1.49023 1.57570 -0.060283 -0.011193 -0.028960 3.46674 1.49023 10.34135 0.060283 -0.011193 0.028960 6.54438 2.09128 22.28307 0.060283 0.011193 0.028960 7.67758 2.09128 13.51742 -0.060283 0.011193 -0.028960 5.90882 2.16494 2.14420 -0.024793 0.025875 -0.013958 2.15785 2.16494 9.77285 0.024793 0.025875 0.013958 5.23550 1.41657 21.71457 0.024793 -0.025875 0.013958 8.98647 1.41657 14.08592 -0.024793 -0.025875 -0.013958 7.73954 0.98182 1.20898 -0.008556 -0.039649 -0.049576 0.32713 0.98182 10.70807 0.008556 -0.039649 0.049576 3.40478 2.59969 22.64979 0.008556 0.039649 0.049576 10.81719 2.59969 13.15070 -0.008556 0.039649 -0.049576 7.24429 0.23053 -0.12524 -0.069484 0.021232 -0.023325 0.82238 0.23053 12.04229 0.069484 0.021232 0.023325 7.72277 3.35098 0.05123 0.069484 -0.021232 0.023325 10.32194 3.35098 11.81648 -0.069484 -0.021232 -0.023325 7.09326 0.72602 7.35115 -0.006491 -0.052263 0.057634 0.97341 0.72602 4.56590 0.006491 -0.052263 -0.057634 4.05106 2.85549 16.50762 0.006491 0.052263 -0.057634 10.17090 2.85549 19.29287 -0.006491 0.052263 0.057634 8.14769 1.86074 7.10322 -0.002327 -0.026364 -0.015459 9.89702 1.86074 4.76449 0.002327 -0.026364 0.015459 2.99662 1.72078 16.75555 0.002327 0.026364 0.015459 1.24730 1.72078 19.09428 -0.002327 0.026364 -0.015459 3.07983 0.94415 7.19556 -0.007206 0.029959 0.006385 4.98684 0.94415 4.72149 0.007206 0.029959 -0.006385 8.06449 2.63736 16.66321 0.007206 -0.029959 -0.006385 6.15748 2.63736 19.13728 -0.007206 -0.029959 0.006385 1.86197 1.53528 6.35201 -0.004718 0.010570 -0.034168 6.20470 1.53528 5.56504 0.004718 0.010570 0.034168 -0.69570 2.04623 17.55610 0.004718 -0.010570 0.034168 4.93962 2.04623 18.29373 -0.004718 -0.010570 -0.034168 2.72443 2.33646 3.75431 0.009648 0.043586 -0.019237 5.34224 2.33646 8.16274 -0.009648 0.043586 0.019237 -1.55816 1.24505 20.15380 -0.009648 -0.043586 0.019237 5.80208 1.24505 15.69603 0.009648 -0.043586 -0.019237 7.77464 0.36589 3.65796 0.003614 0.005400 -0.027497 0.29203 0.36589 8.25909 -0.003614 0.005400 0.027497 3.36968 3.21562 20.20081 -0.003614 -0.005400 0.027497 10.85229 3.21562 15.59968 0.003614 -0.005400 -0.027497 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5481516132 eV energy without entropy= -511.5481516132 energy(sigma->0) = -511.54815161 d Force = 0.3548185E-04[-0.186E-03, 0.257E-03] d Energy = 0.1925504E-04 0.162E-04 d Force =-0.6397587E+00[-0.640E+00,-0.639E+00] d Ewald =-0.5310704E+00-0.109E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3865999E-02 (-0.3213448E-01) number of electron 319.9999994 magnetization augmentation part 24.5139490 magnetization free energy = -0.505736304330E+03 energy without entropy= -0.505736304330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3924343E-03 (-0.7402775E-03) number of electron 319.9999994 magnetization augmentation part 24.5139490 magnetization free energy = -0.505736696764E+03 energy without entropy= -0.505736696764E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9683 2 -38.9683 3 -39.2567 4 -39.2567 5 -95.7402 6 -95.7402 7 -95.7402 8 -95.7402 9 -75.4085 10 -75.4085 11 -75.4085 12 -75.4085 13 -75.3408 14 -75.3408 15 -75.3408 16 -75.3408 17 -75.3334 18 -75.3334 19 -75.3334 20 -75.3334 21 -75.3799 22 -75.3799 23 -75.3799 24 -75.3799 25 -75.2591 26 -75.2591 27 -75.2591 28 -75.2591 29 -75.0805 30 -75.0805 31 -75.0805 32 -75.0805 33 -75.3263 34 -75.3263 35 -75.3263 36 -75.3263 37 -75.6906 38 -75.6906 39 -75.6906 40 -75.6906 41 -75.3435 42 -75.3435 43 -75.3435 44 -75.3435 45 -75.4172 46 -75.4172 47 -75.4172 48 -75.4172 49 -38.8321 50 -38.8321 51 -38.8321 52 -38.8321 53 -38.8124 54 -38.8124 55 -38.8124 56 -38.8124 57 -38.5692 58 -38.5692 59 -38.5692 60 -38.5692 61 -38.7132 62 -38.7132 63 -38.7132 64 -38.7132 65 -38.9815 66 -38.9815 67 -38.9815 68 -38.9815 69 -38.9385 70 -38.9385 71 -38.9385 72 -38.9385 73 -39.1434 74 -39.1434 75 -39.1434 76 -39.1434 77 -38.8951 78 -38.8951 79 -38.8951 80 -38.8951 81 -38.7379 82 -38.7379 83 -38.7379 84 -38.7379 85 -38.9544 86 -38.9543 87 -38.9544 88 -38.9543 89 -38.9864 90 -38.9864 91 -38.9864 92 -38.9864 93 -38.9001 94 -38.9001 95 -38.9001 96 -38.9001 E-fermi : -1.1694 XC(G=0): -8.3545 alpha+bet : -6.8150 Fermi energy: -1.1694039019 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1324 2.00000 2 -24.1312 2.00000 3 -24.1301 2.00000 4 -24.1289 2.00000 5 -20.5964 2.00000 6 -20.5873 2.00000 7 -20.4184 2.00000 8 -20.3797 2.00000 9 -20.2957 2.00000 10 -20.2667 2.00000 11 -20.1691 2.00000 12 -20.1682 2.00000 13 -20.1521 2.00000 14 -20.1344 2.00000 15 -20.1274 2.00000 16 -20.1204 2.00000 17 -20.0749 2.00000 18 -20.0712 2.00000 19 -20.0422 2.00000 20 -20.0007 2.00000 21 -20.0005 2.00000 22 -19.9787 2.00000 23 -19.9770 2.00000 24 -19.9278 2.00000 25 -19.9124 2.00000 26 -19.9123 2.00000 27 -19.8268 2.00000 28 -19.8153 2.00000 29 -19.7932 2.00000 30 -19.7906 2.00000 31 -19.7796 2.00000 32 -19.7683 2.00000 33 -19.7249 2.00000 34 -19.7100 2.00000 35 -19.7038 2.00000 36 -19.6993 2.00000 37 -19.6420 2.00000 38 -19.6267 2.00000 39 -19.6223 2.00000 40 -19.6028 2.00000 41 -10.0236 2.00000 42 -9.9873 2.00000 43 -9.9664 2.00000 44 -9.9280 2.00000 45 -8.7637 2.00000 46 -8.7515 2.00000 47 -8.6115 2.00000 48 -8.5896 2.00000 49 -8.5780 2.00000 50 -8.5732 2.00000 51 -8.5242 2.00000 52 -8.5027 2.00000 53 -8.4072 2.00000 54 -8.3960 2.00000 55 -8.3629 2.00000 56 -8.3238 2.00000 57 -8.2820 2.00000 58 -8.2676 2.00000 59 -8.2015 2.00000 60 -8.1493 2.00000 61 -8.0091 2.00000 62 -7.9976 2.00000 63 -7.9961 2.00000 64 -7.9375 2.00000 65 -7.8470 2.00000 66 -7.8336 2.00000 67 -7.8141 2.00000 68 -7.7986 2.00000 69 -7.2348 2.00000 70 -7.2222 2.00000 71 -7.1842 2.00000 72 -7.1838 2.00000 73 -7.0266 2.00000 74 -6.9563 2.00000 75 -6.8159 2.00000 76 -6.7154 2.00000 77 -6.5949 2.00000 78 -6.5647 2.00000 79 -6.4462 2.00000 80 -6.4403 2.00000 81 -5.9536 2.00000 82 -5.9530 2.00000 83 -5.8996 2.00000 84 -5.8806 2.00000 85 -5.4404 2.00000 86 -5.4245 2.00000 87 -5.2766 2.00000 88 -5.2522 2.00000 89 -5.0636 2.00000 90 -5.0587 2.00000 91 -4.8984 2.00000 92 -4.8275 2.00000 93 -4.7950 2.00000 94 -4.7774 2.00000 95 -4.7288 2.00000 96 -4.7188 2.00000 97 -4.6381 2.00000 98 -4.6304 2.00000 99 -4.6026 2.00000 100 -4.4790 2.00000 101 -4.4617 2.00000 102 -4.4229 2.00000 103 -4.3373 2.00000 104 -4.3068 2.00000 105 -3.8759 2.00000 106 -3.8218 2.00000 107 -3.7933 2.00000 108 -3.7838 2.00000 109 -3.7668 2.00000 110 -3.7246 2.00000 111 -3.7162 2.00000 112 -3.7160 2.00000 113 -3.6188 2.00000 114 -3.6000 2.00000 115 -3.5567 2.00000 116 -3.4963 2.00000 117 -3.4484 2.00000 118 -3.4315 2.00000 119 -3.4268 2.00000 120 -3.4176 2.00000 121 -3.3818 2.00000 122 -3.3760 2.00000 123 -3.3588 2.00000 124 -3.3510 2.00000 125 -3.0706 2.00000 126 -3.0618 2.00000 127 -3.0551 2.00000 128 -3.0531 2.00000 129 -2.8108 2.00000 130 -2.8082 2.00000 131 -2.4217 2.00000 132 -2.4137 2.00000 133 -2.3830 2.00000 134 -2.3688 2.00000 135 -2.3623 2.00000 136 -2.3491 2.00000 137 -2.2431 2.00000 138 -2.2073 2.00000 139 -2.1737 2.00000 140 -2.1696 2.00000 141 -2.1432 2.00000 142 -2.0643 2.00000 143 -2.0496 2.00000 144 -1.9914 2.00000 145 -1.8257 2.00000 146 -1.8131 2.00000 147 -1.8031 2.00000 148 -1.7845 2.00000 149 -1.7618 2.00000 150 -1.7587 2.00000 151 -1.7408 2.00000 152 -1.7285 2.00000 153 -1.7236 2.00000 154 -1.7191 2.00000 155 -1.7181 2.00000 156 -1.7009 2.00000 157 -1.6873 2.00000 158 -1.6270 2.00000 159 -1.5502 2.00000 160 -1.5301 2.00000 161 3.8900 0.00000 162 4.3239 0.00000 163 4.3711 0.00000 164 5.2080 0.00000 165 5.7582 0.00000 166 6.3874 0.00000 167 6.8492 0.00000 168 6.8919 0.00000 169 6.9176 0.00000 170 7.0858 0.00000 171 7.1139 0.00000 172 7.1945 0.00000 173 7.2115 0.00000 174 7.2326 0.00000 175 7.2900 0.00000 176 7.3092 0.00000 177 7.4179 0.00000 178 7.4322 0.00000 179 7.6113 0.00000 180 7.8236 0.00000 181 7.8323 0.00000 182 7.9244 0.00000 183 7.9878 0.00000 184 8.0436 0.00000 185 8.1746 0.00000 186 8.1947 0.00000 187 8.2622 0.00000 188 8.3326 0.00000 189 8.5199 0.00000 190 8.5553 0.00000 191 8.5983 0.00000 192 8.6885 0.00000 193 8.6951 0.00000 194 8.7395 0.00000 195 9.0300 0.00000 196 9.0475 0.00000 197 9.0509 0.00000 198 9.1848 0.00000 199 9.2120 0.00000 200 9.2304 0.00000 201 9.2550 0.00000 202 9.3881 0.00000 203 9.4379 0.00000 204 9.5258 0.00000 205 9.5605 0.00000 206 9.6049 0.00000 207 9.6334 0.00000 208 9.6453 0.00000 209 9.8144 0.00000 210 9.8246 0.00000 211 9.8733 0.00000 212 9.8796 0.00000 213 10.1438 0.00000 214 10.2763 0.00000 215 10.3258 0.00000 216 10.3479 0.00000 217 10.3968 0.00000 218 10.4584 0.00000 219 10.4792 0.00000 220 10.5825 0.00000 221 10.6798 0.00000 222 10.6888 0.00000 223 10.7066 0.00000 224 10.7839 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1268 2.00000 2 -24.1259 2.00000 3 -24.1250 2.00000 4 -24.1237 2.00000 5 -20.5725 2.00000 6 -20.5702 2.00000 7 -20.4423 2.00000 8 -20.4262 2.00000 9 -20.3238 2.00000 10 -20.3101 2.00000 11 -20.2689 2.00000 12 -20.2412 2.00000 13 -20.2031 2.00000 14 -20.1518 2.00000 15 -20.1461 2.00000 16 -20.1188 2.00000 17 -20.1011 2.00000 18 -20.0770 2.00000 19 -20.0602 2.00000 20 -20.0417 2.00000 21 -20.0199 2.00000 22 -20.0035 2.00000 23 -19.9878 2.00000 24 -19.9167 2.00000 25 -19.9068 2.00000 26 -19.8886 2.00000 27 -19.8618 2.00000 28 -19.8464 2.00000 29 -19.7793 2.00000 30 -19.7644 2.00000 31 -19.7464 2.00000 32 -19.7369 2.00000 33 -19.7153 2.00000 34 -19.6936 2.00000 35 -19.6755 2.00000 36 -19.6578 2.00000 37 -19.5870 2.00000 38 -19.5488 2.00000 39 -19.5166 2.00000 40 -19.4916 2.00000 41 -10.2348 2.00000 42 -10.1846 2.00000 43 -10.1490 2.00000 44 -10.0881 2.00000 45 -8.7278 2.00000 46 -8.7082 2.00000 47 -8.5960 2.00000 48 -8.5531 2.00000 49 -8.5259 2.00000 50 -8.4516 2.00000 51 -8.4177 2.00000 52 -8.3667 2.00000 53 -8.3388 2.00000 54 -8.3204 2.00000 55 -8.2896 2.00000 56 -8.2721 2.00000 57 -8.1916 2.00000 58 -8.1880 2.00000 59 -8.1640 2.00000 60 -8.0965 2.00000 61 -8.0847 2.00000 62 -8.0534 2.00000 63 -8.0114 2.00000 64 -7.9386 2.00000 65 -7.9343 2.00000 66 -7.8669 2.00000 67 -7.7870 2.00000 68 -7.7021 2.00000 69 -7.1035 2.00000 70 -7.0869 2.00000 71 -6.9719 2.00000 72 -6.9576 2.00000 73 -6.8806 2.00000 74 -6.8602 2.00000 75 -6.7875 2.00000 76 -6.7751 2.00000 77 -6.6178 2.00000 78 -6.5882 2.00000 79 -6.5045 2.00000 80 -6.4972 2.00000 81 -6.1566 2.00000 82 -6.1537 2.00000 83 -5.9600 2.00000 84 -5.9514 2.00000 85 -5.3975 2.00000 86 -5.3856 2.00000 87 -5.2221 2.00000 88 -5.1054 2.00000 89 -5.0406 2.00000 90 -5.0161 2.00000 91 -4.9618 2.00000 92 -4.9515 2.00000 93 -4.8944 2.00000 94 -4.8061 2.00000 95 -4.7015 2.00000 96 -4.6850 2.00000 97 -4.6657 2.00000 98 -4.6131 2.00000 99 -4.6001 2.00000 100 -4.5591 2.00000 101 -4.4919 2.00000 102 -4.4496 2.00000 103 -4.4364 2.00000 104 -4.3914 2.00000 105 -3.9940 2.00000 106 -3.9676 2.00000 107 -3.8786 2.00000 108 -3.8496 2.00000 109 -3.8278 2.00000 110 -3.7858 2.00000 111 -3.7377 2.00000 112 -3.7279 2.00000 113 -3.6627 2.00000 114 -3.5676 2.00000 115 -3.5621 2.00000 116 -3.5302 2.00000 117 -3.5010 2.00000 118 -3.4704 2.00000 119 -3.4500 2.00000 120 -3.4283 2.00000 121 -3.4020 2.00000 122 -3.3806 2.00000 123 -3.3492 2.00000 124 -3.3218 2.00000 125 -3.1086 2.00000 126 -3.1040 2.00000 127 -2.8722 2.00000 128 -2.8599 2.00000 129 -2.7134 2.00000 130 -2.7000 2.00000 131 -2.4786 2.00000 132 -2.4435 2.00000 133 -2.4380 2.00000 134 -2.3912 2.00000 135 -2.3451 2.00000 136 -2.3110 2.00000 137 -2.2990 2.00000 138 -2.2672 2.00000 139 -2.2425 2.00000 140 -2.1831 2.00000 141 -2.1267 2.00000 142 -2.1208 2.00000 143 -2.0518 2.00000 144 -2.0090 2.00000 145 -1.9155 2.00000 146 -1.8782 2.00000 147 -1.8261 2.00000 148 -1.8115 2.00000 149 -1.7779 2.00000 150 -1.7658 2.00000 151 -1.7519 2.00000 152 -1.7451 2.00000 153 -1.7369 2.00000 154 -1.7160 2.00000 155 -1.7099 2.00000 156 -1.6731 2.00000 157 -1.6359 2.00000 158 -1.6205 2.00000 159 -1.5829 2.00000 160 -1.4813 2.00000 161 4.6997 0.00000 162 4.9633 0.00000 163 5.1478 0.00000 164 5.7216 0.00000 165 6.1719 0.00000 166 6.3289 0.00000 167 6.4890 0.00000 168 6.5058 0.00000 169 6.8811 0.00000 170 6.8883 0.00000 171 6.9196 0.00000 172 7.0241 0.00000 173 7.1542 0.00000 174 7.2156 0.00000 175 7.3537 0.00000 176 7.4223 0.00000 177 7.4546 0.00000 178 7.5032 0.00000 179 7.5592 0.00000 180 7.6039 0.00000 181 7.6634 0.00000 182 7.7031 0.00000 183 7.8512 0.00000 184 7.9366 0.00000 185 7.9719 0.00000 186 8.0158 0.00000 187 8.0558 0.00000 188 8.1287 0.00000 189 8.2495 0.00000 190 8.3071 0.00000 191 8.3675 0.00000 192 8.4656 0.00000 193 8.5094 0.00000 194 8.6246 0.00000 195 8.7633 0.00000 196 8.8583 0.00000 197 8.9203 0.00000 198 8.9855 0.00000 199 9.0739 0.00000 200 9.1513 0.00000 201 9.3259 0.00000 202 9.3953 0.00000 203 9.4119 0.00000 204 9.4270 0.00000 205 9.5470 0.00000 206 9.6646 0.00000 207 9.7351 0.00000 208 9.7949 0.00000 209 9.9061 0.00000 210 9.9845 0.00000 211 10.0682 0.00000 212 10.1803 0.00000 213 10.2276 0.00000 214 10.2948 0.00000 215 10.3682 0.00000 216 10.3980 0.00000 217 10.4785 0.00000 218 10.5126 0.00000 219 10.5910 0.00000 220 10.6364 0.00000 221 10.6806 0.00000 222 10.6975 0.00000 223 10.7879 0.00000 224 10.8893 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1248 2.00000 2 -24.1239 2.00000 3 -24.1232 2.00000 4 -24.1224 2.00000 5 -20.5534 2.00000 6 -20.5505 2.00000 7 -20.4627 2.00000 8 -20.4591 2.00000 9 -20.3401 2.00000 10 -20.3255 2.00000 11 -20.2815 2.00000 12 -20.2631 2.00000 13 -20.1904 2.00000 14 -20.1785 2.00000 15 -20.1691 2.00000 16 -20.1297 2.00000 17 -20.0751 2.00000 18 -20.0710 2.00000 19 -20.0695 2.00000 20 -20.0617 2.00000 21 -20.0476 2.00000 22 -20.0152 2.00000 23 -19.9717 2.00000 24 -19.9681 2.00000 25 -19.9055 2.00000 26 -19.8791 2.00000 27 -19.8321 2.00000 28 -19.8197 2.00000 29 -19.7780 2.00000 30 -19.7540 2.00000 31 -19.7205 2.00000 32 -19.7160 2.00000 33 -19.7102 2.00000 34 -19.6928 2.00000 35 -19.6894 2.00000 36 -19.6855 2.00000 37 -19.5146 2.00000 38 -19.5136 2.00000 39 -19.4997 2.00000 40 -19.4991 2.00000 41 -10.2477 2.00000 42 -10.2450 2.00000 43 -10.1900 2.00000 44 -10.1867 2.00000 45 -8.7105 2.00000 46 -8.6591 2.00000 47 -8.6154 2.00000 48 -8.5075 2.00000 49 -8.5037 2.00000 50 -8.4578 2.00000 51 -8.4440 2.00000 52 -8.3975 2.00000 53 -8.3783 2.00000 54 -8.3569 2.00000 55 -8.2815 2.00000 56 -8.2483 2.00000 57 -8.2045 2.00000 58 -8.1733 2.00000 59 -8.1666 2.00000 60 -8.1299 2.00000 61 -8.0576 2.00000 62 -8.0517 2.00000 63 -8.0054 2.00000 64 -7.9450 2.00000 65 -7.7112 2.00000 66 -7.7111 2.00000 67 -7.6335 2.00000 68 -7.6322 2.00000 69 -7.1937 2.00000 70 -7.1852 2.00000 71 -7.0893 2.00000 72 -7.0630 2.00000 73 -6.7823 2.00000 74 -6.7629 2.00000 75 -6.7468 2.00000 76 -6.6916 2.00000 77 -6.6729 2.00000 78 -6.5753 2.00000 79 -6.4766 2.00000 80 -6.4422 2.00000 81 -6.1942 2.00000 82 -6.1932 2.00000 83 -5.9818 2.00000 84 -5.9779 2.00000 85 -5.3722 2.00000 86 -5.3658 2.00000 87 -5.2276 2.00000 88 -5.2151 2.00000 89 -5.0433 2.00000 90 -5.0227 2.00000 91 -5.0062 2.00000 92 -4.8959 2.00000 93 -4.8848 2.00000 94 -4.8738 2.00000 95 -4.7848 2.00000 96 -4.6989 2.00000 97 -4.6314 2.00000 98 -4.5998 2.00000 99 -4.5719 2.00000 100 -4.5254 2.00000 101 -4.5021 2.00000 102 -4.4923 2.00000 103 -4.3690 2.00000 104 -4.3615 2.00000 105 -4.0657 2.00000 106 -4.0076 2.00000 107 -3.9547 2.00000 108 -3.8512 2.00000 109 -3.8374 2.00000 110 -3.8183 2.00000 111 -3.7663 2.00000 112 -3.7442 2.00000 113 -3.7171 2.00000 114 -3.6289 2.00000 115 -3.5665 2.00000 116 -3.5162 2.00000 117 -3.5095 2.00000 118 -3.4666 2.00000 119 -3.4348 2.00000 120 -3.4213 2.00000 121 -3.3956 2.00000 122 -3.3683 2.00000 123 -3.3279 2.00000 124 -3.3136 2.00000 125 -3.0486 2.00000 126 -3.0365 2.00000 127 -2.9108 2.00000 128 -2.8952 2.00000 129 -2.6834 2.00000 130 -2.6822 2.00000 131 -2.4993 2.00000 132 -2.4819 2.00000 133 -2.4384 2.00000 134 -2.4223 2.00000 135 -2.3090 2.00000 136 -2.2970 2.00000 137 -2.2925 2.00000 138 -2.2675 2.00000 139 -2.1788 2.00000 140 -2.1784 2.00000 141 -2.1258 2.00000 142 -2.1226 2.00000 143 -2.0714 2.00000 144 -2.0327 2.00000 145 -1.9654 2.00000 146 -1.9427 2.00000 147 -1.8633 2.00000 148 -1.8046 2.00000 149 -1.8020 2.00000 150 -1.7782 2.00000 151 -1.7540 2.00000 152 -1.7509 2.00000 153 -1.7365 2.00000 154 -1.7091 2.00000 155 -1.6924 2.00000 156 -1.6633 2.00000 157 -1.6087 2.00000 158 -1.5860 2.00000 159 -1.5438 2.00000 160 -1.5357 2.00000 161 5.0287 0.00000 162 5.3527 0.00000 163 5.3799 0.00000 164 6.0487 0.00000 165 6.3279 0.00000 166 6.4504 0.00000 167 6.5904 0.00000 168 6.5935 0.00000 169 6.8242 0.00000 170 6.9148 0.00000 171 6.9281 0.00000 172 6.9785 0.00000 173 6.9826 0.00000 174 7.0447 0.00000 175 7.1954 0.00000 176 7.2419 0.00000 177 7.3472 0.00000 178 7.3792 0.00000 179 7.4772 0.00000 180 7.5045 0.00000 181 7.6190 0.00000 182 7.6278 0.00000 183 7.6660 0.00000 184 7.7680 0.00000 185 7.8086 0.00000 186 7.8630 0.00000 187 7.8895 0.00000 188 7.9295 0.00000 189 7.9980 0.00000 190 8.1011 0.00000 191 8.3746 0.00000 192 8.3972 0.00000 193 8.5398 0.00000 194 8.5522 0.00000 195 8.6888 0.00000 196 8.7309 0.00000 197 8.8309 0.00000 198 8.9850 0.00000 199 9.0486 0.00000 200 9.3489 0.00000 201 9.4871 0.00000 202 9.5099 0.00000 203 9.5583 0.00000 204 9.6131 0.00000 205 9.7065 0.00000 206 9.7343 0.00000 207 9.9387 0.00000 208 9.9562 0.00000 209 9.9891 0.00000 210 10.0907 0.00000 211 10.1139 0.00000 212 10.2401 0.00000 213 10.2953 0.00000 214 10.3112 0.00000 215 10.3669 0.00000 216 10.4008 0.00000 217 10.5707 0.00000 218 10.6258 0.00000 219 10.6303 0.00000 220 10.6341 0.00000 221 10.6951 0.00000 222 10.7586 0.00000 223 10.8094 0.00000 224 10.8299 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1286 2.00000 2 -24.1278 2.00000 3 -24.1266 2.00000 4 -24.1256 2.00000 5 -20.5800 2.00000 6 -20.5779 2.00000 7 -20.4256 2.00000 8 -20.4102 2.00000 9 -20.3242 2.00000 10 -20.2916 2.00000 11 -20.2226 2.00000 12 -20.2080 2.00000 13 -20.2027 2.00000 14 -20.1499 2.00000 15 -20.1297 2.00000 16 -20.1207 2.00000 17 -20.0841 2.00000 18 -20.0611 2.00000 19 -20.0553 2.00000 20 -20.0265 2.00000 21 -20.0198 2.00000 22 -19.9779 2.00000 23 -19.9710 2.00000 24 -19.9382 2.00000 25 -19.9120 2.00000 26 -19.9068 2.00000 27 -19.8558 2.00000 28 -19.8519 2.00000 29 -19.7918 2.00000 30 -19.7831 2.00000 31 -19.7615 2.00000 32 -19.7338 2.00000 33 -19.7264 2.00000 34 -19.6949 2.00000 35 -19.6906 2.00000 36 -19.6696 2.00000 37 -19.5973 2.00000 38 -19.5795 2.00000 39 -19.5572 2.00000 40 -19.5238 2.00000 41 -10.1502 2.00000 42 -10.0990 2.00000 43 -10.0785 2.00000 44 -10.0201 2.00000 45 -8.7336 2.00000 46 -8.7202 2.00000 47 -8.5859 2.00000 48 -8.5836 2.00000 49 -8.5409 2.00000 50 -8.5046 2.00000 51 -8.4486 2.00000 52 -8.4362 2.00000 53 -8.3611 2.00000 54 -8.3506 2.00000 55 -8.3196 2.00000 56 -8.2655 2.00000 57 -8.2141 2.00000 58 -8.1942 2.00000 59 -8.1848 2.00000 60 -8.1265 2.00000 61 -8.0598 2.00000 62 -8.0328 2.00000 63 -7.9612 2.00000 64 -7.9349 2.00000 65 -7.8842 2.00000 66 -7.8255 2.00000 67 -7.8126 2.00000 68 -7.7870 2.00000 69 -7.2196 2.00000 70 -7.1490 2.00000 71 -7.0416 2.00000 72 -6.9872 2.00000 73 -6.9684 2.00000 74 -6.9209 2.00000 75 -6.7839 2.00000 76 -6.7071 2.00000 77 -6.6494 2.00000 78 -6.6312 2.00000 79 -6.5556 2.00000 80 -6.5118 2.00000 81 -6.0637 2.00000 82 -6.0557 2.00000 83 -5.9293 2.00000 84 -5.9167 2.00000 85 -5.3929 2.00000 86 -5.3617 2.00000 87 -5.1719 2.00000 88 -5.1627 2.00000 89 -5.1144 2.00000 90 -5.0409 2.00000 91 -4.9345 2.00000 92 -4.8993 2.00000 93 -4.8471 2.00000 94 -4.8292 2.00000 95 -4.7524 2.00000 96 -4.7391 2.00000 97 -4.7142 2.00000 98 -4.6222 2.00000 99 -4.5777 2.00000 100 -4.5490 2.00000 101 -4.4932 2.00000 102 -4.4817 2.00000 103 -4.3693 2.00000 104 -4.3546 2.00000 105 -3.9150 2.00000 106 -3.8635 2.00000 107 -3.8348 2.00000 108 -3.7952 2.00000 109 -3.7865 2.00000 110 -3.7519 2.00000 111 -3.7183 2.00000 112 -3.7074 2.00000 113 -3.6421 2.00000 114 -3.6158 2.00000 115 -3.5523 2.00000 116 -3.5027 2.00000 117 -3.4682 2.00000 118 -3.4523 2.00000 119 -3.4395 2.00000 120 -3.4217 2.00000 121 -3.3918 2.00000 122 -3.3836 2.00000 123 -3.3475 2.00000 124 -3.3400 2.00000 125 -3.1073 2.00000 126 -3.1009 2.00000 127 -2.9237 2.00000 128 -2.9156 2.00000 129 -2.7459 2.00000 130 -2.7367 2.00000 131 -2.4516 2.00000 132 -2.4307 2.00000 133 -2.4062 2.00000 134 -2.3737 2.00000 135 -2.3639 2.00000 136 -2.3199 2.00000 137 -2.2973 2.00000 138 -2.2546 2.00000 139 -2.2304 2.00000 140 -2.1787 2.00000 141 -2.1241 2.00000 142 -2.1049 2.00000 143 -2.0353 2.00000 144 -2.0104 2.00000 145 -1.8890 2.00000 146 -1.8382 2.00000 147 -1.8201 2.00000 148 -1.7932 2.00000 149 -1.7710 2.00000 150 -1.7608 2.00000 151 -1.7455 2.00000 152 -1.7355 2.00000 153 -1.7345 2.00000 154 -1.7118 2.00000 155 -1.6901 2.00000 156 -1.6777 2.00000 157 -1.6663 2.00000 158 -1.6438 2.00000 159 -1.5783 2.00000 160 -1.5084 2.00000 161 4.3338 0.00000 162 4.6224 0.00000 163 4.8326 0.00000 164 5.4432 0.00000 165 5.9898 0.00000 166 6.4190 0.00000 167 6.6808 0.00000 168 6.7813 0.00000 169 6.9384 0.00000 170 6.9440 0.00000 171 7.0406 0.00000 172 7.1006 0.00000 173 7.1712 0.00000 174 7.2630 0.00000 175 7.3187 0.00000 176 7.3484 0.00000 177 7.3931 0.00000 178 7.4328 0.00000 179 7.6047 0.00000 180 7.6706 0.00000 181 7.8190 0.00000 182 7.8384 0.00000 183 7.9360 0.00000 184 7.9458 0.00000 185 8.0269 0.00000 186 8.0580 0.00000 187 8.1322 0.00000 188 8.2638 0.00000 189 8.3125 0.00000 190 8.4126 0.00000 191 8.4624 0.00000 192 8.5184 0.00000 193 8.6127 0.00000 194 8.7399 0.00000 195 8.7736 0.00000 196 8.8234 0.00000 197 8.8690 0.00000 198 8.9617 0.00000 199 9.0449 0.00000 200 9.2000 0.00000 201 9.2747 0.00000 202 9.3133 0.00000 203 9.4011 0.00000 204 9.4653 0.00000 205 9.5157 0.00000 206 9.6559 0.00000 207 9.6892 0.00000 208 9.7647 0.00000 209 9.8464 0.00000 210 9.9145 0.00000 211 10.0340 0.00000 212 10.0842 0.00000 213 10.2170 0.00000 214 10.2600 0.00000 215 10.3102 0.00000 216 10.3652 0.00000 217 10.4951 0.00000 218 10.5244 0.00000 219 10.5750 0.00000 220 10.5893 0.00000 221 10.6443 0.00000 222 10.6785 0.00000 223 10.7790 0.00000 224 10.8669 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1235 2.00000 2 -24.1231 2.00000 3 -24.1220 2.00000 4 -24.1212 2.00000 5 -20.5618 2.00000 6 -20.5617 2.00000 7 -20.4675 2.00000 8 -20.4648 2.00000 9 -20.3109 2.00000 10 -20.2919 2.00000 11 -20.2603 2.00000 12 -20.2369 2.00000 13 -20.2177 2.00000 14 -20.1782 2.00000 15 -20.1523 2.00000 16 -20.1469 2.00000 17 -20.0998 2.00000 18 -20.0742 2.00000 19 -20.0558 2.00000 20 -20.0386 2.00000 21 -20.0187 2.00000 22 -19.9917 2.00000 23 -19.9845 2.00000 24 -19.9627 2.00000 25 -19.9432 2.00000 26 -19.9185 2.00000 27 -19.8902 2.00000 28 -19.8614 2.00000 29 -19.7783 2.00000 30 -19.7719 2.00000 31 -19.7459 2.00000 32 -19.7232 2.00000 33 -19.7094 2.00000 34 -19.6773 2.00000 35 -19.6739 2.00000 36 -19.6529 2.00000 37 -19.5208 2.00000 38 -19.5075 2.00000 39 -19.4956 2.00000 40 -19.4671 2.00000 41 -10.2640 2.00000 42 -10.2097 2.00000 43 -10.1742 2.00000 44 -10.1140 2.00000 45 -8.6823 2.00000 46 -8.6551 2.00000 47 -8.5951 2.00000 48 -8.5324 2.00000 49 -8.5077 2.00000 50 -8.4771 2.00000 51 -8.4634 2.00000 52 -8.3892 2.00000 53 -8.3610 2.00000 54 -8.3144 2.00000 55 -8.2917 2.00000 56 -8.2226 2.00000 57 -8.1992 2.00000 58 -8.1378 2.00000 59 -8.1170 2.00000 60 -8.0820 2.00000 61 -8.0471 2.00000 62 -8.0088 2.00000 63 -7.9496 2.00000 64 -7.9090 2.00000 65 -7.7579 2.00000 66 -7.7183 2.00000 67 -7.6830 2.00000 68 -7.6668 2.00000 69 -7.1911 2.00000 70 -7.1084 2.00000 71 -7.0612 2.00000 72 -7.0377 2.00000 73 -6.9792 2.00000 74 -6.9610 2.00000 75 -6.8085 2.00000 76 -6.7974 2.00000 77 -6.6064 2.00000 78 -6.5831 2.00000 79 -6.5393 2.00000 80 -6.4816 2.00000 81 -6.1274 2.00000 82 -6.1219 2.00000 83 -5.9631 2.00000 84 -5.9449 2.00000 85 -5.3477 2.00000 86 -5.3309 2.00000 87 -5.2100 2.00000 88 -5.1352 2.00000 89 -5.1050 2.00000 90 -5.0598 2.00000 91 -4.9988 2.00000 92 -4.9828 2.00000 93 -4.9465 2.00000 94 -4.9129 2.00000 95 -4.9032 2.00000 96 -4.8170 2.00000 97 -4.7664 2.00000 98 -4.7329 2.00000 99 -4.6715 2.00000 100 -4.6340 2.00000 101 -4.4840 2.00000 102 -4.4289 2.00000 103 -4.3631 2.00000 104 -4.3453 2.00000 105 -3.9091 2.00000 106 -3.8965 2.00000 107 -3.8748 2.00000 108 -3.8445 2.00000 109 -3.8125 2.00000 110 -3.7480 2.00000 111 -3.7422 2.00000 112 -3.6941 2.00000 113 -3.6758 2.00000 114 -3.5620 2.00000 115 -3.5488 2.00000 116 -3.4992 2.00000 117 -3.4735 2.00000 118 -3.4701 2.00000 119 -3.4491 2.00000 120 -3.4324 2.00000 121 -3.3665 2.00000 122 -3.3649 2.00000 123 -3.3223 2.00000 124 -3.3183 2.00000 125 -3.0772 2.00000 126 -3.0750 2.00000 127 -2.8188 2.00000 128 -2.8103 2.00000 129 -2.6428 2.00000 130 -2.6108 2.00000 131 -2.5213 2.00000 132 -2.4919 2.00000 133 -2.4679 2.00000 134 -2.3895 2.00000 135 -2.3741 2.00000 136 -2.3308 2.00000 137 -2.2972 2.00000 138 -2.2885 2.00000 139 -2.2613 2.00000 140 -2.2424 2.00000 141 -2.1563 2.00000 142 -2.1188 2.00000 143 -2.0441 2.00000 144 -2.0169 2.00000 145 -1.9548 2.00000 146 -1.8855 2.00000 147 -1.8233 2.00000 148 -1.8034 2.00000 149 -1.7827 2.00000 150 -1.7752 2.00000 151 -1.7383 2.00000 152 -1.7212 2.00000 153 -1.7069 2.00000 154 -1.7014 2.00000 155 -1.6813 2.00000 156 -1.6700 2.00000 157 -1.6417 2.00000 158 -1.6306 2.00000 159 -1.6183 2.00000 160 -1.5285 2.00000 161 5.0888 0.00000 162 5.2259 0.00000 163 5.5268 0.00000 164 5.8417 0.00000 165 6.3346 0.00000 166 6.4117 0.00000 167 6.4988 0.00000 168 6.6447 0.00000 169 6.7631 0.00000 170 6.8069 0.00000 171 6.9303 0.00000 172 7.0605 0.00000 173 7.1234 0.00000 174 7.1879 0.00000 175 7.2203 0.00000 176 7.3354 0.00000 177 7.4073 0.00000 178 7.4224 0.00000 179 7.4333 0.00000 180 7.5383 0.00000 181 7.6024 0.00000 182 7.6100 0.00000 183 7.7331 0.00000 184 7.7672 0.00000 185 7.8101 0.00000 186 7.8644 0.00000 187 7.9095 0.00000 188 8.0146 0.00000 189 8.1111 0.00000 190 8.2082 0.00000 191 8.2364 0.00000 192 8.3056 0.00000 193 8.4263 0.00000 194 8.5432 0.00000 195 8.5950 0.00000 196 8.6862 0.00000 197 8.7903 0.00000 198 8.8732 0.00000 199 8.9135 0.00000 200 8.9502 0.00000 201 9.2223 0.00000 202 9.2876 0.00000 203 9.3355 0.00000 204 9.5617 0.00000 205 9.6725 0.00000 206 9.7101 0.00000 207 9.7867 0.00000 208 9.7993 0.00000 209 9.9795 0.00000 210 10.0197 0.00000 211 10.0987 0.00000 212 10.1364 0.00000 213 10.2364 0.00000 214 10.3433 0.00000 215 10.3848 0.00000 216 10.4229 0.00000 217 10.5182 0.00000 218 10.5328 0.00000 219 10.6230 0.00000 220 10.6314 0.00000 221 10.7411 0.00000 222 10.8458 0.00000 223 10.8725 0.00000 224 10.9094 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1207 2.00000 2 -24.1200 2.00000 3 -24.1195 2.00000 4 -24.1188 2.00000 5 -20.5400 2.00000 6 -20.5388 2.00000 7 -20.5188 2.00000 8 -20.5177 2.00000 9 -20.2858 2.00000 10 -20.2610 2.00000 11 -20.2335 2.00000 12 -20.2315 2.00000 13 -20.2087 2.00000 14 -20.1936 2.00000 15 -20.1809 2.00000 16 -20.1641 2.00000 17 -20.1231 2.00000 18 -20.0992 2.00000 19 -20.0544 2.00000 20 -20.0374 2.00000 21 -20.0260 2.00000 22 -20.0230 2.00000 23 -20.0106 2.00000 24 -19.9946 2.00000 25 -19.9664 2.00000 26 -19.9186 2.00000 27 -19.8739 2.00000 28 -19.8528 2.00000 29 -19.8062 2.00000 30 -19.7831 2.00000 31 -19.7382 2.00000 32 -19.7111 2.00000 33 -19.6828 2.00000 34 -19.6803 2.00000 35 -19.6522 2.00000 36 -19.6430 2.00000 37 -19.4832 2.00000 38 -19.4780 2.00000 39 -19.4559 2.00000 40 -19.4522 2.00000 41 -10.2997 2.00000 42 -10.2717 2.00000 43 -10.1894 2.00000 44 -10.1573 2.00000 45 -8.6222 2.00000 46 -8.6169 2.00000 47 -8.6093 2.00000 48 -8.5973 2.00000 49 -8.4493 2.00000 50 -8.4349 2.00000 51 -8.3963 2.00000 52 -8.3716 2.00000 53 -8.3350 2.00000 54 -8.3170 2.00000 55 -8.2313 2.00000 56 -8.2268 2.00000 57 -8.2015 2.00000 58 -8.1878 2.00000 59 -8.0852 2.00000 60 -8.0844 2.00000 61 -8.0511 2.00000 62 -7.9633 2.00000 63 -7.8659 2.00000 64 -7.8397 2.00000 65 -7.7130 2.00000 66 -7.6776 2.00000 67 -7.5525 2.00000 68 -7.5442 2.00000 69 -7.2135 2.00000 70 -7.1990 2.00000 71 -7.1795 2.00000 72 -7.1216 2.00000 73 -7.0995 2.00000 74 -7.0481 2.00000 75 -6.8706 2.00000 76 -6.8599 2.00000 77 -6.5266 2.00000 78 -6.5028 2.00000 79 -6.4184 2.00000 80 -6.4061 2.00000 81 -6.1191 2.00000 82 -6.0961 2.00000 83 -5.9555 2.00000 84 -5.9551 2.00000 85 -5.3302 2.00000 86 -5.3080 2.00000 87 -5.2198 2.00000 88 -5.2167 2.00000 89 -5.1334 2.00000 90 -5.1162 2.00000 91 -5.0954 2.00000 92 -5.0125 2.00000 93 -4.9899 2.00000 94 -4.9856 2.00000 95 -4.9504 2.00000 96 -4.9066 2.00000 97 -4.8861 2.00000 98 -4.7861 2.00000 99 -4.7282 2.00000 100 -4.6826 2.00000 101 -4.5360 2.00000 102 -4.3634 2.00000 103 -4.3543 2.00000 104 -4.2785 2.00000 105 -3.9764 2.00000 106 -3.9252 2.00000 107 -3.8956 2.00000 108 -3.8388 2.00000 109 -3.7685 2.00000 110 -3.7348 2.00000 111 -3.6853 2.00000 112 -3.6719 2.00000 113 -3.5671 2.00000 114 -3.5491 2.00000 115 -3.5053 2.00000 116 -3.4883 2.00000 117 -3.4872 2.00000 118 -3.4765 2.00000 119 -3.4645 2.00000 120 -3.4621 2.00000 121 -3.3606 2.00000 122 -3.3384 2.00000 123 -3.3268 2.00000 124 -3.3117 2.00000 125 -3.0579 2.00000 126 -3.0546 2.00000 127 -2.7626 2.00000 128 -2.7584 2.00000 129 -2.5767 2.00000 130 -2.5518 2.00000 131 -2.5348 2.00000 132 -2.5015 2.00000 133 -2.4855 2.00000 134 -2.4145 2.00000 135 -2.4092 2.00000 136 -2.3456 2.00000 137 -2.3068 2.00000 138 -2.2949 2.00000 139 -2.2751 2.00000 140 -2.2576 2.00000 141 -2.2010 2.00000 142 -2.1923 2.00000 143 -2.0448 2.00000 144 -1.9949 2.00000 145 -1.9614 2.00000 146 -1.9114 2.00000 147 -1.8273 2.00000 148 -1.8109 2.00000 149 -1.7945 2.00000 150 -1.7509 2.00000 151 -1.7440 2.00000 152 -1.7215 2.00000 153 -1.7193 2.00000 154 -1.6875 2.00000 155 -1.6764 2.00000 156 -1.6700 2.00000 157 -1.6461 2.00000 158 -1.6178 2.00000 159 -1.5895 2.00000 160 -1.5786 2.00000 161 5.8632 0.00000 162 5.8686 0.00000 163 6.0287 0.00000 164 6.0514 0.00000 165 6.2329 0.00000 166 6.3012 0.00000 167 6.3770 0.00000 168 6.6006 0.00000 169 6.6274 0.00000 170 6.7811 0.00000 171 6.8731 0.00000 172 6.9306 0.00000 173 7.0299 0.00000 174 7.0892 0.00000 175 7.1652 0.00000 176 7.2200 0.00000 177 7.3243 0.00000 178 7.4185 0.00000 179 7.4355 0.00000 180 7.4509 0.00000 181 7.4794 0.00000 182 7.5432 0.00000 183 7.6059 0.00000 184 7.6760 0.00000 185 7.7853 0.00000 186 7.7922 0.00000 187 7.8050 0.00000 188 7.8396 0.00000 189 7.8838 0.00000 190 8.0122 0.00000 191 8.0531 0.00000 192 8.2180 0.00000 193 8.2393 0.00000 194 8.4479 0.00000 195 8.5078 0.00000 196 8.5301 0.00000 197 8.5992 0.00000 198 8.7033 0.00000 199 8.7870 0.00000 200 8.9138 0.00000 201 8.9652 0.00000 202 9.3000 0.00000 203 9.3143 0.00000 204 9.5746 0.00000 205 9.6746 0.00000 206 9.7031 0.00000 207 10.0003 0.00000 208 10.0018 0.00000 209 10.0296 0.00000 210 10.0651 0.00000 211 10.1186 0.00000 212 10.1847 0.00000 213 10.3123 0.00000 214 10.3609 0.00000 215 10.4887 0.00000 216 10.5254 0.00000 217 10.6533 0.00000 218 10.7468 0.00000 219 10.7731 0.00000 220 10.8547 0.00000 221 10.8643 0.00000 222 10.9573 0.00000 223 11.0107 0.00000 224 11.1523 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1238 2.00000 2 -24.1232 2.00000 3 -24.1224 2.00000 4 -24.1212 2.00000 5 -20.5620 2.00000 6 -20.5603 2.00000 7 -20.4661 2.00000 8 -20.4583 2.00000 9 -20.3146 2.00000 10 -20.3027 2.00000 11 -20.2867 2.00000 12 -20.2587 2.00000 13 -20.2300 2.00000 14 -20.1829 2.00000 15 -20.1466 2.00000 16 -20.1304 2.00000 17 -20.1124 2.00000 18 -20.0871 2.00000 19 -20.0550 2.00000 20 -20.0392 2.00000 21 -20.0187 2.00000 22 -20.0107 2.00000 23 -19.9784 2.00000 24 -19.9509 2.00000 25 -19.9193 2.00000 26 -19.9083 2.00000 27 -19.8695 2.00000 28 -19.8465 2.00000 29 -19.7810 2.00000 30 -19.7522 2.00000 31 -19.7424 2.00000 32 -19.7280 2.00000 33 -19.7022 2.00000 34 -19.6896 2.00000 35 -19.6694 2.00000 36 -19.6531 2.00000 37 -19.5276 2.00000 38 -19.5166 2.00000 39 -19.4812 2.00000 40 -19.4619 2.00000 41 -10.2957 2.00000 42 -10.2291 2.00000 43 -10.2128 2.00000 44 -10.1380 2.00000 45 -8.7024 2.00000 46 -8.6609 2.00000 47 -8.6188 2.00000 48 -8.5264 2.00000 49 -8.4984 2.00000 50 -8.4577 2.00000 51 -8.4171 2.00000 52 -8.3791 2.00000 53 -8.3578 2.00000 54 -8.3180 2.00000 55 -8.3031 2.00000 56 -8.2198 2.00000 57 -8.1917 2.00000 58 -8.1667 2.00000 59 -8.1223 2.00000 60 -8.0797 2.00000 61 -8.0685 2.00000 62 -8.0311 2.00000 63 -7.9877 2.00000 64 -7.9713 2.00000 65 -7.8180 2.00000 66 -7.7945 2.00000 67 -7.6524 2.00000 68 -7.5798 2.00000 69 -7.1326 2.00000 70 -7.0685 2.00000 71 -6.9960 2.00000 72 -6.9249 2.00000 73 -6.9049 2.00000 74 -6.8728 2.00000 75 -6.8426 2.00000 76 -6.7512 2.00000 77 -6.6542 2.00000 78 -6.5667 2.00000 79 -6.5236 2.00000 80 -6.4472 2.00000 81 -6.1835 2.00000 82 -6.1794 2.00000 83 -5.9861 2.00000 84 -5.9745 2.00000 85 -5.3870 2.00000 86 -5.3631 2.00000 87 -5.2540 2.00000 88 -5.1337 2.00000 89 -5.0844 2.00000 90 -5.0398 2.00000 91 -4.9937 2.00000 92 -4.9661 2.00000 93 -4.9068 2.00000 94 -4.8451 2.00000 95 -4.7948 2.00000 96 -4.7796 2.00000 97 -4.7249 2.00000 98 -4.6639 2.00000 99 -4.6226 2.00000 100 -4.5894 2.00000 101 -4.4553 2.00000 102 -4.4477 2.00000 103 -4.4152 2.00000 104 -4.3639 2.00000 105 -3.9733 2.00000 106 -3.9647 2.00000 107 -3.9080 2.00000 108 -3.8789 2.00000 109 -3.8224 2.00000 110 -3.8034 2.00000 111 -3.7726 2.00000 112 -3.7559 2.00000 113 -3.7074 2.00000 114 -3.5691 2.00000 115 -3.5574 2.00000 116 -3.5074 2.00000 117 -3.4914 2.00000 118 -3.4799 2.00000 119 -3.4400 2.00000 120 -3.4228 2.00000 121 -3.3783 2.00000 122 -3.3571 2.00000 123 -3.3296 2.00000 124 -3.3235 2.00000 125 -3.0904 2.00000 126 -3.0807 2.00000 127 -2.8035 2.00000 128 -2.7961 2.00000 129 -2.6822 2.00000 130 -2.5900 2.00000 131 -2.5548 2.00000 132 -2.5014 2.00000 133 -2.4790 2.00000 134 -2.3607 2.00000 135 -2.3422 2.00000 136 -2.3215 2.00000 137 -2.2950 2.00000 138 -2.2872 2.00000 139 -2.2602 2.00000 140 -2.2101 2.00000 141 -2.1837 2.00000 142 -2.1321 2.00000 143 -2.0376 2.00000 144 -2.0191 2.00000 145 -1.9604 2.00000 146 -1.8961 2.00000 147 -1.8307 2.00000 148 -1.8229 2.00000 149 -1.7873 2.00000 150 -1.7784 2.00000 151 -1.7486 2.00000 152 -1.7239 2.00000 153 -1.7220 2.00000 154 -1.7017 2.00000 155 -1.6927 2.00000 156 -1.6630 2.00000 157 -1.6302 2.00000 158 -1.6204 2.00000 159 -1.6077 2.00000 160 -1.4927 2.00000 161 5.3322 0.00000 162 5.4639 0.00000 163 5.6944 0.00000 164 5.9842 0.00000 165 6.0506 0.00000 166 6.1859 0.00000 167 6.3031 0.00000 168 6.5475 0.00000 169 6.6981 0.00000 170 6.7501 0.00000 171 6.8006 0.00000 172 7.0800 0.00000 173 7.1353 0.00000 174 7.2034 0.00000 175 7.3114 0.00000 176 7.3259 0.00000 177 7.3717 0.00000 178 7.4295 0.00000 179 7.4530 0.00000 180 7.5252 0.00000 181 7.5536 0.00000 182 7.6488 0.00000 183 7.6962 0.00000 184 7.7598 0.00000 185 7.8186 0.00000 186 7.9027 0.00000 187 7.9733 0.00000 188 8.0079 0.00000 189 8.0934 0.00000 190 8.1957 0.00000 191 8.2434 0.00000 192 8.3899 0.00000 193 8.4890 0.00000 194 8.5876 0.00000 195 8.6960 0.00000 196 8.7921 0.00000 197 8.8380 0.00000 198 8.9979 0.00000 199 9.0438 0.00000 200 9.1415 0.00000 201 9.3005 0.00000 202 9.4055 0.00000 203 9.4437 0.00000 204 9.5087 0.00000 205 9.5531 0.00000 206 9.6711 0.00000 207 9.7473 0.00000 208 9.8565 0.00000 209 9.8971 0.00000 210 10.0105 0.00000 211 10.0499 0.00000 212 10.0610 0.00000 213 10.1545 0.00000 214 10.2840 0.00000 215 10.4322 0.00000 216 10.4441 0.00000 217 10.5214 0.00000 218 10.5778 0.00000 219 10.5795 0.00000 220 10.6257 0.00000 221 10.6778 0.00000 222 10.7879 0.00000 223 10.8556 0.00000 224 10.9149 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.992 9.582 -0.000 -0.000 0.000 -0.000 -0.000 0.000 9.582 30.497 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 7.066 0.001 -0.000 10.433 0.001 -0.001 -0.000 -0.000 0.001 7.066 0.001 0.001 10.433 0.001 0.000 0.000 -0.000 0.001 7.066 -0.001 0.001 10.435 -0.000 -0.000 10.433 0.001 -0.001 14.545 0.002 -0.001 -0.000 -0.000 0.001 10.433 0.001 0.002 14.545 0.001 0.000 0.000 -0.001 0.001 10.435 -0.001 0.001 14.547 -0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.902 -0.046 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.002 0.007 -0.005 -0.046 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.110 -0.001 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.109 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.002 0.104 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.011 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011 0.046 -0.013 0.004 0.001 0.002 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.019 0.005 -0.012 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.014 -0.015 -0.005 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.012 -0.015 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2852402 Edisp (eV): -5.81600 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.10276 462.10276 462.10276 Ewald -3683.87911 -3120.80186 -3789.71027 0.00000 0.00000 995.58572 Hartree 2570.51904 2814.97360 2560.06338 -0.00002 0.00001 412.24050 E(xc) -1474.42690 -1471.87282 -1474.95971 0.00024 0.00004 3.50966 Local -3389.56597 -4119.06529 -3301.79350 0.00312 -0.00005 -1255.58902 n-local -850.96409 -853.21528 -853.71810 -0.00069 0.00016 3.60844 augment 214.74725 210.05185 216.57945 -0.00204 -0.00043 -9.73545 Kinetic 6158.61990 6086.90140 6188.85148 -0.00018 -0.00000 -149.01275 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.03243 -7.86272 -8.21458 0.00000 0.00000 0.24760 ------------------------------------------------------------------------------------- Total -0.87955 1.21164 -0.79910 0.00000 0.00000 0.85469 in kB -1.64916 2.27185 -1.49832 0.00000 0.00000 1.60256 external pressure = -0.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.49 direct lattice vectors reciprocal lattice vectors 9.975507063 0.000000000 -0.047649317 0.100321983 -0.139572885 0.016005516 4.987753532 3.582357694 -0.023824658 0.000000000 0.279145771 0.000000000 -3.817741951 0.000000000 23.929465422 0.000199765 0.000000000 0.041821354 length of vectors 9.975620864 6.140972199 24.232095844 0.172630435 0.279145771 0.041821831 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.798E-14 -.663E-13 -.581E-13 0.401E-11 0.707E-11 -.209E-11 -.931E-24 0.000E+00 -.414E-24 0.157E-12 -.503E-12 -.891E-12 -.148E-13 0.912E-13 0.465E-14 -.402E-11 0.709E-11 0.186E-11 0.620E-24 0.000E+00 0.827E-24 -.529E-12 0.455E-12 -.317E-12 0.173E-05 -.126E+01 0.517E-05 -.306E-12 0.885E+00 -.275E-11 -.323E-16 0.276E+00 0.508E-20 0.498E-07 -.467E-03 -.224E-06 -.173E-05 0.126E+01 -.517E-05 0.511E-12 -.885E+00 0.339E-11 0.243E-16 -.276E+00 0.635E-20 -.498E-07 0.467E-03 0.224E-06 -.102E+02 -.296E+01 -.246E+02 0.109E+02 0.271E+01 0.249E+02 -.641E+00 0.239E+00 -.292E+00 -.647E-02 -.916E-02 0.250E-01 0.102E+02 -.296E+01 0.246E+02 -.109E+02 0.271E+01 -.249E+02 0.641E+00 0.239E+00 0.292E+00 0.647E-02 -.916E-02 -.250E-01 0.102E+02 0.296E+01 0.246E+02 -.109E+02 -.271E+01 -.249E+02 0.641E+00 -.239E+00 0.292E+00 0.647E-02 0.916E-02 -.250E-01 -.102E+02 0.296E+01 -.246E+02 0.109E+02 -.271E+01 0.249E+02 -.641E+00 -.239E+00 -.292E+00 -.647E-02 0.916E-02 0.250E-01 0.139E+03 -.154E+03 -.607E+02 -.167E+03 0.183E+03 0.700E+02 0.282E+02 -.290E+02 -.929E+01 -.451E-01 0.110E+00 0.143E-01 -.139E+03 -.154E+03 0.607E+02 0.167E+03 0.183E+03 -.700E+02 -.282E+02 -.290E+02 0.929E+01 0.451E-01 0.110E+00 -.143E-01 -.139E+03 0.154E+03 0.607E+02 0.167E+03 -.183E+03 -.700E+02 -.282E+02 0.290E+02 0.929E+01 0.451E-01 -.110E+00 -.143E-01 0.139E+03 0.154E+03 -.607E+02 -.167E+03 -.183E+03 0.700E+02 0.282E+02 0.290E+02 -.929E+01 -.451E-01 -.110E+00 0.143E-01 -.157E+03 0.447E+01 -.172E+03 0.186E+03 -.530E+01 0.203E+03 -.298E+02 0.908E+00 -.311E+02 0.515E-01 -.379E-01 0.925E-01 0.157E+03 0.447E+01 0.172E+03 -.186E+03 -.530E+01 -.203E+03 0.298E+02 0.908E+00 0.311E+02 -.515E-01 -.379E-01 -.925E-01 0.157E+03 -.447E+01 0.172E+03 -.186E+03 0.530E+01 -.203E+03 0.298E+02 -.908E+00 0.311E+02 -.515E-01 0.379E-01 -.925E-01 -.157E+03 -.447E+01 -.172E+03 0.186E+03 0.530E+01 0.203E+03 -.298E+02 -.908E+00 -.311E+02 0.515E-01 0.379E-01 0.925E-01 -.110E+03 -.614E+02 0.199E+03 0.127E+03 0.705E+02 -.237E+03 -.169E+02 -.916E+01 0.379E+02 0.281E-01 0.569E-01 -.851E-01 0.110E+03 -.614E+02 -.199E+03 -.127E+03 0.705E+02 0.237E+03 0.169E+02 -.916E+01 -.379E+02 -.281E-01 0.569E-01 0.851E-01 0.110E+03 0.614E+02 -.199E+03 -.127E+03 -.705E+02 0.237E+03 0.169E+02 0.916E+01 -.379E+02 -.281E-01 -.569E-01 0.851E-01 -.110E+03 0.614E+02 0.199E+03 0.127E+03 -.705E+02 -.237E+03 -.169E+02 0.916E+01 0.379E+02 0.281E-01 -.569E-01 -.851E-01 0.979E+02 0.209E+03 -.163E+02 -.118E+03 -.246E+03 0.150E+02 0.198E+02 0.373E+02 0.126E+01 -.241E-01 -.822E-01 0.301E-01 -.979E+02 0.209E+03 0.163E+02 0.118E+03 -.246E+03 -.150E+02 -.198E+02 0.373E+02 -.126E+01 0.241E-01 -.822E-01 -.301E-01 -.979E+02 -.209E+03 0.163E+02 0.118E+03 0.246E+03 -.150E+02 -.198E+02 -.373E+02 -.126E+01 0.241E-01 0.822E-01 -.301E-01 0.979E+02 -.209E+03 -.163E+02 -.118E+03 0.246E+03 0.150E+02 0.198E+02 -.373E+02 0.126E+01 -.241E-01 0.822E-01 0.301E-01 -.331E+02 -.254E+02 0.444E+02 0.399E+02 0.144E+02 -.777E+02 -.687E+01 0.110E+02 0.332E+02 0.634E-01 -.511E-01 0.105E-01 0.331E+02 -.254E+02 -.444E+02 -.399E+02 0.144E+02 0.777E+02 0.687E+01 0.110E+02 -.332E+02 -.634E-01 -.511E-01 -.105E-01 0.331E+02 0.254E+02 -.444E+02 -.399E+02 -.144E+02 0.777E+02 0.687E+01 -.110E+02 -.332E+02 -.634E-01 0.511E-01 -.105E-01 -.331E+02 0.254E+02 0.444E+02 0.399E+02 -.144E+02 -.777E+02 -.687E+01 -.110E+02 0.332E+02 0.634E-01 0.511E-01 0.105E-01 0.434E+02 -.326E+02 -.443E+01 -.561E+02 0.643E+02 -.476E+01 0.127E+02 -.317E+02 0.923E+01 -.144E-01 -.211E-01 -.380E-01 -.434E+02 -.326E+02 0.443E+01 0.561E+02 0.643E+02 0.476E+01 -.127E+02 -.317E+02 -.923E+01 0.144E-01 -.211E-01 0.380E-01 -.434E+02 0.326E+02 0.443E+01 0.561E+02 -.643E+02 0.476E+01 -.127E+02 0.317E+02 -.923E+01 0.144E-01 0.211E-01 0.380E-01 0.434E+02 0.326E+02 -.443E+01 -.561E+02 -.643E+02 -.476E+01 0.127E+02 0.317E+02 0.923E+01 -.144E-01 0.211E-01 -.380E-01 -.801E+01 0.503E+02 -.262E+02 0.385E+02 -.660E+02 0.238E+02 -.304E+02 0.157E+02 0.243E+01 -.319E-01 -.862E-01 -.306E-01 0.801E+01 0.503E+02 0.262E+02 -.385E+02 -.660E+02 -.238E+02 0.304E+02 0.157E+02 -.243E+01 0.319E-01 -.862E-01 0.306E-01 0.801E+01 -.503E+02 0.262E+02 -.385E+02 0.660E+02 -.238E+02 0.304E+02 -.157E+02 -.243E+01 0.319E-01 0.862E-01 0.306E-01 -.801E+01 -.503E+02 -.262E+02 0.385E+02 0.660E+02 0.238E+02 -.304E+02 -.157E+02 0.243E+01 -.319E-01 0.862E-01 -.306E-01 -.779E+00 0.491E+01 0.535E+02 0.512E+01 -.147E+02 -.875E+02 -.440E+01 0.984E+01 0.340E+02 0.383E-02 -.246E-01 -.556E-01 0.779E+00 0.491E+01 -.535E+02 -.512E+01 -.147E+02 0.875E+02 0.440E+01 0.984E+01 -.340E+02 -.383E-02 -.246E-01 0.556E-01 0.779E+00 -.491E+01 -.535E+02 -.512E+01 0.147E+02 0.875E+02 0.440E+01 -.984E+01 -.340E+02 -.383E-02 0.246E-01 0.556E-01 -.779E+00 -.491E+01 0.535E+02 0.512E+01 0.147E+02 -.875E+02 -.440E+01 -.984E+01 0.340E+02 0.383E-02 0.246E-01 -.556E-01 0.121E+01 -.266E+02 -.244E+01 0.132E+02 0.573E+02 0.455E+01 -.145E+02 -.307E+02 -.216E+01 0.824E-01 -.199E-01 0.116E-01 -.121E+01 -.266E+02 0.244E+01 -.132E+02 0.573E+02 -.455E+01 0.145E+02 -.307E+02 0.216E+01 -.824E-01 -.199E-01 -.116E-01 -.121E+01 0.266E+02 0.244E+01 -.132E+02 -.573E+02 -.455E+01 0.145E+02 0.307E+02 0.216E+01 -.824E-01 0.199E-01 -.116E-01 0.121E+01 0.266E+02 -.244E+01 0.132E+02 -.573E+02 0.455E+01 -.145E+02 0.307E+02 -.216E+01 0.824E-01 0.199E-01 0.116E-01 0.109E+02 -.785E+01 -.200E+02 -.964E+01 0.960E+01 0.537E+02 -.121E+01 -.176E+01 -.337E+02 0.806E-02 0.402E-01 0.633E-02 -.109E+02 -.785E+01 0.200E+02 0.964E+01 0.960E+01 -.537E+02 0.121E+01 -.176E+01 0.337E+02 -.806E-02 0.402E-01 -.633E-02 -.109E+02 0.785E+01 0.200E+02 0.964E+01 -.960E+01 -.537E+02 0.121E+01 0.176E+01 0.337E+02 -.806E-02 -.402E-01 -.633E-02 0.109E+02 0.785E+01 -.200E+02 -.964E+01 -.960E+01 0.537E+02 -.121E+01 0.176E+01 -.337E+02 0.806E-02 -.402E-01 0.633E-02 -.294E+02 0.189E+01 -.466E+02 0.336E+02 -.385E+01 0.528E+02 -.425E+01 0.197E+01 -.629E+01 0.944E-03 0.266E-03 -.408E-02 0.294E+02 0.189E+01 0.466E+02 -.336E+02 -.385E+01 -.528E+02 0.425E+01 0.197E+01 0.629E+01 -.944E-03 0.266E-03 0.408E-02 0.294E+02 -.189E+01 0.466E+02 -.336E+02 0.385E+01 -.528E+02 0.425E+01 -.197E+01 0.629E+01 -.944E-03 -.266E-03 0.408E-02 -.294E+02 -.189E+01 -.466E+02 0.336E+02 0.385E+01 0.528E+02 -.425E+01 -.197E+01 -.629E+01 0.944E-03 -.266E-03 -.408E-02 0.235E+02 -.466E+02 -.866E+01 -.284E+02 0.526E+02 0.103E+02 0.487E+01 -.586E+01 -.167E+01 0.653E-02 -.140E-02 -.216E-02 -.235E+02 -.466E+02 0.866E+01 0.284E+02 0.526E+02 -.103E+02 -.487E+01 -.586E+01 0.167E+01 -.653E-02 -.140E-02 0.216E-02 -.235E+02 0.466E+02 0.866E+01 0.284E+02 -.526E+02 -.103E+02 -.487E+01 0.586E+01 0.167E+01 -.653E-02 0.140E-02 0.216E-02 0.235E+02 0.466E+02 -.866E+01 -.284E+02 -.526E+02 0.103E+02 0.487E+01 0.586E+01 -.167E+01 0.653E-02 0.140E-02 -.216E-02 0.273E+02 0.442E+02 0.782E+01 -.313E+02 -.509E+02 -.833E+01 0.396E+01 0.662E+01 0.518E+00 0.274E-02 0.408E-02 -.220E-02 -.273E+02 0.442E+02 -.782E+01 0.313E+02 -.509E+02 0.833E+01 -.396E+01 0.662E+01 -.518E+00 -.274E-02 0.408E-02 0.220E-02 -.273E+02 -.442E+02 -.782E+01 0.313E+02 0.509E+02 0.833E+01 -.396E+01 -.662E+01 -.518E+00 -.274E-02 -.408E-02 0.220E-02 0.273E+02 -.442E+02 0.782E+01 -.313E+02 0.509E+02 -.833E+01 0.396E+01 -.662E+01 0.518E+00 0.274E-02 -.408E-02 -.220E-02 -.371E+02 0.171E+02 -.338E+02 0.436E+02 -.184E+02 0.379E+02 -.655E+01 0.133E+01 -.416E+01 -.387E-02 -.109E-02 -.209E-02 0.371E+02 0.171E+02 0.338E+02 -.436E+02 -.184E+02 -.379E+02 0.655E+01 0.133E+01 0.416E+01 0.387E-02 -.109E-02 0.209E-02 0.371E+02 -.171E+02 0.338E+02 -.436E+02 0.184E+02 -.379E+02 0.655E+01 -.133E+01 0.416E+01 0.387E-02 0.109E-02 0.209E-02 -.371E+02 -.171E+02 -.338E+02 0.436E+02 0.184E+02 0.379E+02 -.655E+01 -.133E+01 -.416E+01 -.387E-02 0.109E-02 -.209E-02 0.213E+02 -.253E+02 -.443E+02 -.234E+02 0.301E+02 0.504E+02 0.201E+01 -.482E+01 -.612E+01 -.161E-02 -.301E-02 0.201E-02 -.213E+02 -.253E+02 0.443E+02 0.234E+02 0.301E+02 -.504E+02 -.201E+01 -.482E+01 0.612E+01 0.161E-02 -.301E-02 -.201E-02 -.213E+02 0.253E+02 0.443E+02 0.234E+02 -.301E+02 -.504E+02 -.201E+01 0.482E+01 0.612E+01 0.161E-02 0.301E-02 -.201E-02 0.213E+02 0.253E+02 -.443E+02 -.234E+02 -.301E+02 0.504E+02 0.201E+01 0.482E+01 -.612E+01 -.161E-02 0.301E-02 0.201E-02 0.541E+02 0.171E+02 0.261E+02 -.603E+02 -.186E+02 -.311E+02 0.621E+01 0.145E+01 0.502E+01 0.395E-02 -.447E-02 0.342E-02 -.541E+02 0.171E+02 -.261E+02 0.603E+02 -.186E+02 0.311E+02 -.621E+01 0.145E+01 -.502E+01 -.395E-02 -.447E-02 -.342E-02 -.541E+02 -.171E+02 -.261E+02 0.603E+02 0.186E+02 0.311E+02 -.621E+01 -.145E+01 -.502E+01 -.395E-02 0.447E-02 -.342E-02 0.541E+02 -.171E+02 0.261E+02 -.603E+02 0.186E+02 -.311E+02 0.621E+01 -.145E+01 0.502E+01 0.395E-02 0.447E-02 0.342E-02 0.348E+02 0.255E+02 -.367E+02 -.399E+02 -.283E+02 0.421E+02 0.504E+01 0.281E+01 -.533E+01 0.249E-02 -.613E-03 -.643E-02 -.348E+02 0.255E+02 0.367E+02 0.399E+02 -.283E+02 -.421E+02 -.504E+01 0.281E+01 0.533E+01 -.249E-02 -.613E-03 0.643E-02 -.348E+02 -.255E+02 0.367E+02 0.399E+02 0.283E+02 -.421E+02 -.504E+01 -.281E+01 0.533E+01 -.249E-02 0.613E-03 0.643E-02 0.348E+02 -.255E+02 -.367E+02 -.399E+02 0.283E+02 0.421E+02 0.504E+01 -.281E+01 -.533E+01 0.249E-02 0.613E-03 -.643E-02 -.199E+02 -.441E+02 -.152E+02 0.231E+02 0.501E+02 0.183E+02 -.323E+01 -.597E+01 -.311E+01 0.109E-02 0.158E-02 -.373E-02 0.199E+02 -.441E+02 0.152E+02 -.231E+02 0.501E+02 -.183E+02 0.323E+01 -.597E+01 0.311E+01 -.109E-02 0.158E-02 0.373E-02 0.199E+02 0.441E+02 0.152E+02 -.231E+02 -.501E+02 -.183E+02 0.323E+01 0.597E+01 0.311E+01 -.109E-02 -.158E-02 0.373E-02 -.199E+02 0.441E+02 -.152E+02 0.231E+02 -.501E+02 0.183E+02 -.323E+01 0.597E+01 -.311E+01 0.109E-02 -.158E-02 -.373E-02 -.136E+02 0.465E+02 -.222E+02 0.164E+02 -.527E+02 0.258E+02 -.280E+01 0.628E+01 -.360E+01 0.187E-02 0.246E-02 -.475E-02 0.136E+02 0.465E+02 0.222E+02 -.164E+02 -.527E+02 -.258E+02 0.280E+01 0.628E+01 0.360E+01 -.187E-02 0.246E-02 0.475E-02 0.136E+02 -.465E+02 0.222E+02 -.164E+02 0.527E+02 -.258E+02 0.280E+01 -.628E+01 0.360E+01 -.187E-02 -.246E-02 0.475E-02 -.136E+02 -.465E+02 -.222E+02 0.164E+02 0.527E+02 0.258E+02 -.280E+01 -.628E+01 -.360E+01 0.187E-02 -.246E-02 -.475E-02 0.581E+02 0.133E+02 0.229E+02 -.653E+02 -.150E+02 -.261E+02 0.717E+01 0.165E+01 0.322E+01 0.128E-02 -.235E-02 -.205E-02 -.581E+02 0.133E+02 -.229E+02 0.653E+02 -.150E+02 0.261E+02 -.717E+01 0.165E+01 -.322E+01 -.128E-02 -.235E-02 0.205E-02 -.581E+02 -.133E+02 -.229E+02 0.653E+02 0.150E+02 0.261E+02 -.717E+01 -.165E+01 -.322E+01 -.128E-02 0.235E-02 0.205E-02 0.581E+02 -.133E+02 0.229E+02 -.653E+02 0.150E+02 -.261E+02 0.717E+01 -.165E+01 0.322E+01 0.128E-02 0.235E-02 -.205E-02 0.730E+01 0.409E+02 0.360E+02 -.831E+01 -.476E+02 -.402E+02 0.101E+01 0.676E+01 0.407E+01 0.391E-04 0.269E-02 0.369E-02 -.730E+01 0.409E+02 -.360E+02 0.831E+01 -.476E+02 0.402E+02 -.101E+01 0.676E+01 -.407E+01 -.390E-04 0.269E-02 -.369E-02 -.730E+01 -.409E+02 -.360E+02 0.831E+01 0.476E+02 0.402E+02 -.101E+01 -.676E+01 -.407E+01 -.391E-04 -.269E-02 -.369E-02 0.730E+01 -.409E+02 0.360E+02 -.831E+01 0.476E+02 -.402E+02 0.101E+01 -.676E+01 0.407E+01 0.390E-04 -.269E-02 0.369E-02 0.509E+01 -.392E+02 0.370E+02 -.560E+01 0.455E+02 -.416E+02 0.508E+00 -.638E+01 0.461E+01 -.128E-03 -.456E-02 0.641E-02 -.509E+01 -.392E+02 -.370E+02 0.560E+01 0.455E+02 0.416E+02 -.508E+00 -.638E+01 -.461E+01 0.129E-03 -.456E-02 -.641E-02 -.509E+01 0.392E+02 -.370E+02 0.560E+01 -.455E+02 0.416E+02 -.508E+00 0.638E+01 -.461E+01 0.128E-03 0.456E-02 -.641E-02 0.509E+01 0.392E+02 0.370E+02 -.560E+01 -.455E+02 -.416E+02 0.508E+00 0.638E+01 0.461E+01 -.129E-03 0.456E-02 0.641E-02 ----------------------------------------------------------------------------------------------- 0.640E-10 0.357E-11 -.170E-09 0.320E-13 -.199E-12 -.156E-12 -.104E-13 -.799E-14 -.266E-14 -.156E-10 0.715E-11 0.604E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 -1.90887 0.00000 11.96473 -0.000000 0.000000 0.000000 4.03332 3.16447 5.95854 -0.000000 -0.102854 0.000000 7.11220 0.41789 17.89945 0.000000 0.102854 0.000000 8.20517 3.20199 2.90508 -0.011781 -0.022211 0.006245 9.83698 3.20199 8.96436 0.011781 -0.022211 -0.006245 2.94035 0.38036 20.95291 0.011781 0.022211 -0.006245 1.30854 0.38036 14.89363 -0.011781 0.022211 0.006245 2.21408 0.68379 3.24243 -0.004733 0.021270 0.007572 5.85256 0.68379 8.67465 0.004733 0.021270 -0.007572 8.93144 2.89856 20.61556 0.004733 -0.021270 -0.007572 5.29296 2.89856 15.18334 -0.004733 -0.021270 0.007572 9.23102 3.14932 3.97225 0.029048 0.042212 -0.000339 8.81112 3.14932 7.89719 -0.029048 0.042212 0.000339 1.91450 0.43304 19.88575 -0.029048 -0.042212 0.000339 2.33440 0.43304 15.96080 0.029048 -0.042212 -0.000339 8.84348 3.51998 1.58466 -0.021144 -0.022171 0.036681 9.19867 3.51998 10.28478 0.021144 -0.022171 -0.036681 2.30204 0.06237 22.27333 0.021144 0.022171 -0.036681 1.94685 0.06237 13.57322 -0.021144 0.022171 0.036681 7.51709 1.88134 2.78966 0.003615 -0.027935 -0.026952 10.52506 1.88134 9.07977 -0.003615 -0.027935 0.026952 3.62843 1.70102 21.06833 -0.003615 0.027935 0.026952 0.62046 1.70102 14.77822 0.003615 0.027935 -0.026952 10.70641 1.58346 1.05780 -0.001809 -0.018602 0.014031 7.33573 1.58346 10.81163 0.001809 -0.018602 -0.014031 0.43910 1.99889 22.80019 0.001809 0.018602 -0.014031 3.80979 1.99889 13.04636 -0.001809 0.018602 0.014031 5.08652 2.34921 1.63130 -0.007121 -0.007212 0.006225 2.98011 2.34921 10.28578 0.007121 -0.007212 -0.006225 6.05900 1.23315 22.22669 0.007121 0.007212 -0.006225 8.16540 1.23315 13.57221 -0.007121 0.007212 0.006225 8.00359 0.38817 0.47367 0.026825 -0.024275 -0.045956 0.06305 0.38817 11.44341 -0.026825 -0.024275 0.045956 -1.84582 -0.38817 23.40814 -0.026825 0.024275 0.045956 6.09472 -0.38817 12.43841 0.026825 0.024275 -0.045956 7.72146 1.06858 6.66965 -0.048667 0.000653 -0.038411 10.32069 1.06858 5.19978 0.048667 0.000653 0.038411 3.42406 2.51378 17.18834 0.048667 -0.000653 0.038411 0.82483 2.51378 18.65821 -0.048667 -0.000653 -0.038411 2.73632 1.75632 6.74313 -0.021913 0.000823 -0.034071 5.33032 1.75632 5.17396 0.021913 0.000823 0.034071 8.40920 1.82604 17.11487 0.021913 -0.000823 0.034071 5.81520 1.82604 18.68403 -0.021913 -0.000823 -0.034071 12.82307 3.16334 4.22893 0.006120 0.030160 0.004366 5.21908 3.16334 7.64051 -0.006120 0.030160 -0.004366 -1.67755 0.41902 19.62907 -0.006120 -0.030160 -0.004366 5.92644 0.41902 16.21748 0.006120 -0.030160 0.004366 1.25178 1.34711 1.91013 0.010345 -0.012588 -0.033826 6.81485 1.34711 10.00695 -0.010345 -0.012588 0.033826 -0.08177 2.23524 21.99551 -0.010345 0.012588 0.033826 4.33066 2.23524 13.85104 0.010345 0.012588 -0.033826 10.09244 2.31967 1.29521 -0.032142 0.032630 -0.042600 7.94970 2.31967 10.57422 0.032142 0.032630 0.042600 1.05307 1.26269 22.56278 0.032142 -0.032630 0.042600 3.19582 1.26269 13.28377 -0.032142 -0.032630 -0.042600 4.59760 1.49053 1.57571 -0.036464 0.020519 -0.023250 3.46903 1.49053 10.34137 0.036464 0.020519 0.023250 6.54792 2.09183 22.28228 0.036464 -0.020519 0.023250 7.67649 2.09183 13.51662 -0.036464 -0.020519 -0.023250 5.90758 2.16482 2.14517 -0.020698 0.023069 -0.011053 2.15905 2.16482 9.77192 0.020698 0.023069 0.011053 5.23793 1.41754 21.71282 0.020698 -0.023069 0.011053 8.98647 1.41754 14.08607 -0.020698 -0.023069 -0.011053 7.73693 0.98103 1.20952 -0.017024 0.001124 0.000237 0.32970 0.98103 10.70756 0.017024 0.001124 -0.000237 3.40859 2.60133 22.64847 0.017024 -0.001124 -0.000237 10.81581 2.60133 13.15043 -0.017024 -0.001124 0.000237 7.24069 0.23153 -0.12413 -0.006298 0.027365 0.014311 0.82594 0.23153 12.04121 0.006298 0.027365 -0.014311 7.72257 3.35082 0.05265 0.006298 -0.027365 -0.014311 10.31958 3.35082 11.81678 -0.006298 -0.027365 0.014311 7.09233 0.72556 7.35265 0.006458 -0.040661 0.049262 0.97430 0.72556 4.56443 -0.006458 -0.040661 -0.049262 4.05318 2.85680 16.50534 -0.006458 0.040661 -0.049262 10.17122 2.85680 19.29356 0.006458 0.040661 0.049262 8.14593 1.86115 7.10296 0.013860 0.003577 0.007127 9.89622 1.86115 4.76647 -0.013860 0.003577 -0.007127 2.99959 1.72121 16.75503 -0.013860 -0.003577 -0.007127 1.24930 1.72121 19.09152 0.013860 -0.003577 0.007127 3.07919 0.94498 7.19548 -0.009209 0.036345 0.003487 4.98744 0.94498 4.72160 0.009209 0.036345 -0.003487 8.06633 2.63737 16.66251 0.009209 -0.036345 -0.003487 6.15808 2.63737 19.13639 -0.009209 -0.036345 0.003487 1.86217 1.53502 6.35001 -0.017419 0.008413 -0.038808 6.20446 1.53502 5.56708 0.017419 0.008413 0.038808 -0.69216 2.04734 17.55563 0.017419 -0.008413 0.038808 4.94106 2.04734 18.29092 -0.017419 -0.008413 -0.038808 2.72454 2.33822 3.75324 0.007729 0.015341 -0.027876 5.34209 2.33822 8.16384 -0.007729 0.015341 0.027876 -1.55453 1.24414 20.15240 -0.007729 -0.015341 0.027876 5.80342 1.24414 15.69415 0.007729 -0.015341 -0.027876 7.77330 0.36610 3.65749 0.009019 -0.028906 0.010788 0.29334 0.36610 8.25960 -0.009019 -0.028906 -0.010788 3.37222 3.21626 20.20050 -0.009019 0.028906 -0.010788 10.85218 3.21626 15.59840 0.009019 0.028906 0.010788 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5526988316 eV energy without entropy= -511.5526988316 energy(sigma->0) = -511.55269883 d Force = 0.3762699E-02[ 0.205E-02, 0.548E-02] d Energy = 0.4547218E-02-0.785E-03 d Force =-0.3755264E+01[-0.376E+01,-0.375E+01] d Ewald =-0.2801264E+01-0.954E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004547 1 .order -0.004588 -0.006243 -0.002933 (g-gl).g = 0.117E-01 g.g = 0.179E-01 gl.gl = 0.486E-01 g(Force) = 0.162E-01 g(Stress)= 0.167E-02 ortho =-0.112E-02 gamma = 0.24051 trial = 0.35510 opt step = 0.66988 (harmonic = 0.66988) maximal distance =0.00396912 next E = -511.554040 (d E = -0.00589) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.7605784E-03 (-0.2463686E-01) number of electron 319.9999995 magnetization augmentation part 24.5183297 magnetization free energy = -0.505737064908E+03 energy without entropy= -0.505737064908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1340101E-03 (-0.4946597E-03) number of electron 319.9999995 magnetization augmentation part 24.5183297 magnetization free energy = -0.505737198918E+03 energy without entropy= -0.505737198918E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9681 2 -38.9681 3 -39.2603 4 -39.2603 5 -95.7329 6 -95.7330 7 -95.7329 8 -95.7330 9 -75.4061 10 -75.4061 11 -75.4061 12 -75.4061 13 -75.3347 14 -75.3347 15 -75.3347 16 -75.3347 17 -75.3276 18 -75.3276 19 -75.3276 20 -75.3276 21 -75.3777 22 -75.3777 23 -75.3777 24 -75.3777 25 -75.2563 26 -75.2563 27 -75.2563 28 -75.2563 29 -75.0797 30 -75.0797 31 -75.0797 32 -75.0797 33 -75.3279 34 -75.3279 35 -75.3279 36 -75.3279 37 -75.6917 38 -75.6917 39 -75.6917 40 -75.6917 41 -75.3469 42 -75.3469 43 -75.3469 44 -75.3469 45 -75.4213 46 -75.4213 47 -75.4213 48 -75.4213 49 -38.8184 50 -38.8185 51 -38.8184 52 -38.8185 53 -38.8113 54 -38.8112 55 -38.8113 56 -38.8112 57 -38.5569 58 -38.5569 59 -38.5569 60 -38.5569 61 -38.7131 62 -38.7131 63 -38.7131 64 -38.7131 65 -38.9979 66 -38.9980 67 -38.9979 68 -38.9980 69 -38.9195 70 -38.9196 71 -38.9195 72 -38.9196 73 -39.1385 74 -39.1385 75 -39.1385 76 -39.1385 77 -38.9071 78 -38.9071 79 -38.9071 80 -38.9071 81 -38.7377 82 -38.7377 83 -38.7377 84 -38.7377 85 -38.9586 86 -38.9585 87 -38.9586 88 -38.9585 89 -38.9957 90 -38.9957 91 -38.9957 92 -38.9957 93 -38.8876 94 -38.8876 95 -38.8876 96 -38.8876 E-fermi : -1.1715 XC(G=0): -8.3548 alpha+bet : -6.8158 Fermi energy: -1.1715019416 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1426 2.00000 2 -24.1414 2.00000 3 -24.1403 2.00000 4 -24.1391 2.00000 5 -20.5983 2.00000 6 -20.5894 2.00000 7 -20.4195 2.00000 8 -20.3817 2.00000 9 -20.2947 2.00000 10 -20.2667 2.00000 11 -20.1707 2.00000 12 -20.1701 2.00000 13 -20.1515 2.00000 14 -20.1353 2.00000 15 -20.1262 2.00000 16 -20.1212 2.00000 17 -20.0774 2.00000 18 -20.0737 2.00000 19 -20.0447 2.00000 20 -20.0030 2.00000 21 -20.0020 2.00000 22 -19.9808 2.00000 23 -19.9794 2.00000 24 -19.9257 2.00000 25 -19.9139 2.00000 26 -19.9103 2.00000 27 -19.8276 2.00000 28 -19.8169 2.00000 29 -19.7949 2.00000 30 -19.7927 2.00000 31 -19.7813 2.00000 32 -19.7714 2.00000 33 -19.7223 2.00000 34 -19.7074 2.00000 35 -19.7045 2.00000 36 -19.7002 2.00000 37 -19.6400 2.00000 38 -19.6257 2.00000 39 -19.6201 2.00000 40 -19.6012 2.00000 41 -10.0145 2.00000 42 -9.9781 2.00000 43 -9.9569 2.00000 44 -9.9184 2.00000 45 -8.7647 2.00000 46 -8.7526 2.00000 47 -8.6100 2.00000 48 -8.5877 2.00000 49 -8.5764 2.00000 50 -8.5703 2.00000 51 -8.5237 2.00000 52 -8.4996 2.00000 53 -8.4048 2.00000 54 -8.3935 2.00000 55 -8.3605 2.00000 56 -8.3221 2.00000 57 -8.2813 2.00000 58 -8.2642 2.00000 59 -8.1997 2.00000 60 -8.1459 2.00000 61 -8.0082 2.00000 62 -7.9981 2.00000 63 -7.9962 2.00000 64 -7.9391 2.00000 65 -7.8444 2.00000 66 -7.8317 2.00000 67 -7.8126 2.00000 68 -7.7969 2.00000 69 -7.2345 2.00000 70 -7.2213 2.00000 71 -7.1829 2.00000 72 -7.1826 2.00000 73 -7.0255 2.00000 74 -6.9549 2.00000 75 -6.8149 2.00000 76 -6.7142 2.00000 77 -6.5934 2.00000 78 -6.5628 2.00000 79 -6.4454 2.00000 80 -6.4401 2.00000 81 -5.9561 2.00000 82 -5.9540 2.00000 83 -5.8968 2.00000 84 -5.8790 2.00000 85 -5.4413 2.00000 86 -5.4253 2.00000 87 -5.2752 2.00000 88 -5.2510 2.00000 89 -5.0651 2.00000 90 -5.0600 2.00000 91 -4.8944 2.00000 92 -4.8222 2.00000 93 -4.7967 2.00000 94 -4.7806 2.00000 95 -4.7319 2.00000 96 -4.7205 2.00000 97 -4.6387 2.00000 98 -4.6307 2.00000 99 -4.6033 2.00000 100 -4.4783 2.00000 101 -4.4634 2.00000 102 -4.4272 2.00000 103 -4.3326 2.00000 104 -4.3054 2.00000 105 -3.8757 2.00000 106 -3.8236 2.00000 107 -3.7946 2.00000 108 -3.7861 2.00000 109 -3.7698 2.00000 110 -3.7270 2.00000 111 -3.7184 2.00000 112 -3.7177 2.00000 113 -3.6215 2.00000 114 -3.6016 2.00000 115 -3.5563 2.00000 116 -3.4967 2.00000 117 -3.4483 2.00000 118 -3.4311 2.00000 119 -3.4264 2.00000 120 -3.4172 2.00000 121 -3.3824 2.00000 122 -3.3774 2.00000 123 -3.3598 2.00000 124 -3.3523 2.00000 125 -3.0713 2.00000 126 -3.0625 2.00000 127 -3.0563 2.00000 128 -3.0543 2.00000 129 -2.8103 2.00000 130 -2.8077 2.00000 131 -2.4245 2.00000 132 -2.4171 2.00000 133 -2.3820 2.00000 134 -2.3669 2.00000 135 -2.3615 2.00000 136 -2.3466 2.00000 137 -2.2432 2.00000 138 -2.2071 2.00000 139 -2.1757 2.00000 140 -2.1717 2.00000 141 -2.1441 2.00000 142 -2.0655 2.00000 143 -2.0488 2.00000 144 -1.9916 2.00000 145 -1.8228 2.00000 146 -1.8113 2.00000 147 -1.8015 2.00000 148 -1.7825 2.00000 149 -1.7577 2.00000 150 -1.7544 2.00000 151 -1.7380 2.00000 152 -1.7257 2.00000 153 -1.7206 2.00000 154 -1.7162 2.00000 155 -1.7148 2.00000 156 -1.6989 2.00000 157 -1.6835 2.00000 158 -1.6239 2.00000 159 -1.5475 2.00000 160 -1.5271 2.00000 161 3.8931 0.00000 162 4.3272 0.00000 163 4.3741 0.00000 164 5.2130 0.00000 165 5.7573 0.00000 166 6.3892 0.00000 167 6.8512 0.00000 168 6.9051 0.00000 169 6.9254 0.00000 170 7.1037 0.00000 171 7.1260 0.00000 172 7.2047 0.00000 173 7.2210 0.00000 174 7.2463 0.00000 175 7.3018 0.00000 176 7.3212 0.00000 177 7.4308 0.00000 178 7.4458 0.00000 179 7.6234 0.00000 180 7.8349 0.00000 181 7.8556 0.00000 182 7.9361 0.00000 183 8.0069 0.00000 184 8.0522 0.00000 185 8.1802 0.00000 186 8.1988 0.00000 187 8.2640 0.00000 188 8.3376 0.00000 189 8.5282 0.00000 190 8.5548 0.00000 191 8.6028 0.00000 192 8.6882 0.00000 193 8.7003 0.00000 194 8.7393 0.00000 195 9.0361 0.00000 196 9.0501 0.00000 197 9.0533 0.00000 198 9.1888 0.00000 199 9.2115 0.00000 200 9.2286 0.00000 201 9.2603 0.00000 202 9.3845 0.00000 203 9.4368 0.00000 204 9.5338 0.00000 205 9.5604 0.00000 206 9.6089 0.00000 207 9.6340 0.00000 208 9.6470 0.00000 209 9.8197 0.00000 210 9.8293 0.00000 211 9.8755 0.00000 212 9.8819 0.00000 213 10.1471 0.00000 214 10.2781 0.00000 215 10.3227 0.00000 216 10.3475 0.00000 217 10.3968 0.00000 218 10.4597 0.00000 219 10.4808 0.00000 220 10.5812 0.00000 221 10.6763 0.00000 222 10.6892 0.00000 223 10.7051 0.00000 224 10.7844 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1370 2.00000 2 -24.1361 2.00000 3 -24.1353 2.00000 4 -24.1339 2.00000 5 -20.5745 2.00000 6 -20.5723 2.00000 7 -20.4444 2.00000 8 -20.4286 2.00000 9 -20.3241 2.00000 10 -20.3104 2.00000 11 -20.2706 2.00000 12 -20.2430 2.00000 13 -20.2026 2.00000 14 -20.1520 2.00000 15 -20.1459 2.00000 16 -20.1189 2.00000 17 -20.1020 2.00000 18 -20.0777 2.00000 19 -20.0609 2.00000 20 -20.0419 2.00000 21 -20.0198 2.00000 22 -20.0042 2.00000 23 -19.9893 2.00000 24 -19.9144 2.00000 25 -19.9055 2.00000 26 -19.8883 2.00000 27 -19.8616 2.00000 28 -19.8460 2.00000 29 -19.7818 2.00000 30 -19.7673 2.00000 31 -19.7481 2.00000 32 -19.7388 2.00000 33 -19.7176 2.00000 34 -19.6974 2.00000 35 -19.6763 2.00000 36 -19.6583 2.00000 37 -19.5867 2.00000 38 -19.5469 2.00000 39 -19.5155 2.00000 40 -19.4894 2.00000 41 -10.2267 2.00000 42 -10.1762 2.00000 43 -10.1401 2.00000 44 -10.0788 2.00000 45 -8.7267 2.00000 46 -8.7076 2.00000 47 -8.5932 2.00000 48 -8.5492 2.00000 49 -8.5260 2.00000 50 -8.4505 2.00000 51 -8.4176 2.00000 52 -8.3651 2.00000 53 -8.3372 2.00000 54 -8.3191 2.00000 55 -8.2881 2.00000 56 -8.2722 2.00000 57 -8.1908 2.00000 58 -8.1854 2.00000 59 -8.1623 2.00000 60 -8.0930 2.00000 61 -8.0821 2.00000 62 -8.0519 2.00000 63 -8.0095 2.00000 64 -7.9366 2.00000 65 -7.9326 2.00000 66 -7.8647 2.00000 67 -7.7870 2.00000 68 -7.7008 2.00000 69 -7.1022 2.00000 70 -7.0854 2.00000 71 -6.9704 2.00000 72 -6.9561 2.00000 73 -6.8800 2.00000 74 -6.8589 2.00000 75 -6.7870 2.00000 76 -6.7747 2.00000 77 -6.6160 2.00000 78 -6.5862 2.00000 79 -6.5038 2.00000 80 -6.4971 2.00000 81 -6.1571 2.00000 82 -6.1545 2.00000 83 -5.9575 2.00000 84 -5.9500 2.00000 85 -5.3977 2.00000 86 -5.3857 2.00000 87 -5.2224 2.00000 88 -5.1048 2.00000 89 -5.0413 2.00000 90 -5.0186 2.00000 91 -4.9611 2.00000 92 -4.9511 2.00000 93 -4.8945 2.00000 94 -4.8063 2.00000 95 -4.7001 2.00000 96 -4.6872 2.00000 97 -4.6663 2.00000 98 -4.6133 2.00000 99 -4.5994 2.00000 100 -4.5599 2.00000 101 -4.4925 2.00000 102 -4.4524 2.00000 103 -4.4385 2.00000 104 -4.3926 2.00000 105 -3.9956 2.00000 106 -3.9692 2.00000 107 -3.8800 2.00000 108 -3.8509 2.00000 109 -3.8295 2.00000 110 -3.7876 2.00000 111 -3.7393 2.00000 112 -3.7288 2.00000 113 -3.6644 2.00000 114 -3.5677 2.00000 115 -3.5628 2.00000 116 -3.5309 2.00000 117 -3.5024 2.00000 118 -3.4719 2.00000 119 -3.4495 2.00000 120 -3.4278 2.00000 121 -3.4024 2.00000 122 -3.3796 2.00000 123 -3.3483 2.00000 124 -3.3213 2.00000 125 -3.1095 2.00000 126 -3.1049 2.00000 127 -2.8733 2.00000 128 -2.8611 2.00000 129 -2.7137 2.00000 130 -2.6990 2.00000 131 -2.4796 2.00000 132 -2.4459 2.00000 133 -2.4374 2.00000 134 -2.3902 2.00000 135 -2.3454 2.00000 136 -2.3109 2.00000 137 -2.3008 2.00000 138 -2.2677 2.00000 139 -2.2424 2.00000 140 -2.1831 2.00000 141 -2.1254 2.00000 142 -2.1206 2.00000 143 -2.0538 2.00000 144 -2.0106 2.00000 145 -1.9141 2.00000 146 -1.8766 2.00000 147 -1.8236 2.00000 148 -1.8096 2.00000 149 -1.7754 2.00000 150 -1.7625 2.00000 151 -1.7495 2.00000 152 -1.7420 2.00000 153 -1.7332 2.00000 154 -1.7121 2.00000 155 -1.7070 2.00000 156 -1.6698 2.00000 157 -1.6315 2.00000 158 -1.6166 2.00000 159 -1.5790 2.00000 160 -1.4798 2.00000 161 4.7031 0.00000 162 4.9666 0.00000 163 5.1519 0.00000 164 5.7269 0.00000 165 6.1738 0.00000 166 6.3309 0.00000 167 6.4903 0.00000 168 6.5080 0.00000 169 6.8870 0.00000 170 6.8961 0.00000 171 6.9279 0.00000 172 7.0312 0.00000 173 7.1650 0.00000 174 7.2287 0.00000 175 7.3649 0.00000 176 7.4362 0.00000 177 7.4692 0.00000 178 7.5158 0.00000 179 7.5757 0.00000 180 7.6194 0.00000 181 7.6780 0.00000 182 7.7142 0.00000 183 7.8636 0.00000 184 7.9458 0.00000 185 7.9878 0.00000 186 8.0340 0.00000 187 8.0620 0.00000 188 8.1390 0.00000 189 8.2535 0.00000 190 8.3136 0.00000 191 8.3707 0.00000 192 8.4690 0.00000 193 8.5103 0.00000 194 8.6275 0.00000 195 8.7661 0.00000 196 8.8593 0.00000 197 8.9245 0.00000 198 8.9852 0.00000 199 9.0761 0.00000 200 9.1512 0.00000 201 9.3282 0.00000 202 9.3963 0.00000 203 9.4117 0.00000 204 9.4267 0.00000 205 9.5491 0.00000 206 9.6653 0.00000 207 9.7352 0.00000 208 9.7950 0.00000 209 9.9107 0.00000 210 9.9870 0.00000 211 10.0675 0.00000 212 10.1808 0.00000 213 10.2289 0.00000 214 10.2951 0.00000 215 10.3668 0.00000 216 10.3992 0.00000 217 10.4789 0.00000 218 10.5123 0.00000 219 10.5903 0.00000 220 10.6346 0.00000 221 10.6814 0.00000 222 10.6950 0.00000 223 10.7881 0.00000 224 10.8866 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1350 2.00000 2 -24.1341 2.00000 3 -24.1335 2.00000 4 -24.1326 2.00000 5 -20.5556 2.00000 6 -20.5526 2.00000 7 -20.4649 2.00000 8 -20.4612 2.00000 9 -20.3411 2.00000 10 -20.3263 2.00000 11 -20.2835 2.00000 12 -20.2652 2.00000 13 -20.1896 2.00000 14 -20.1780 2.00000 15 -20.1672 2.00000 16 -20.1294 2.00000 17 -20.0768 2.00000 18 -20.0698 2.00000 19 -20.0687 2.00000 20 -20.0627 2.00000 21 -20.0487 2.00000 22 -20.0152 2.00000 23 -19.9729 2.00000 24 -19.9677 2.00000 25 -19.9046 2.00000 26 -19.8776 2.00000 27 -19.8328 2.00000 28 -19.8194 2.00000 29 -19.7788 2.00000 30 -19.7571 2.00000 31 -19.7215 2.00000 32 -19.7182 2.00000 33 -19.7108 2.00000 34 -19.6961 2.00000 35 -19.6915 2.00000 36 -19.6890 2.00000 37 -19.5141 2.00000 38 -19.5131 2.00000 39 -19.4977 2.00000 40 -19.4971 2.00000 41 -10.2393 2.00000 42 -10.2366 2.00000 43 -10.1813 2.00000 44 -10.1780 2.00000 45 -8.7091 2.00000 46 -8.6588 2.00000 47 -8.6121 2.00000 48 -8.5066 2.00000 49 -8.4997 2.00000 50 -8.4567 2.00000 51 -8.4432 2.00000 52 -8.3972 2.00000 53 -8.3765 2.00000 54 -8.3564 2.00000 55 -8.2805 2.00000 56 -8.2494 2.00000 57 -8.2024 2.00000 58 -8.1695 2.00000 59 -8.1642 2.00000 60 -8.1304 2.00000 61 -8.0560 2.00000 62 -8.0511 2.00000 63 -8.0015 2.00000 64 -7.9419 2.00000 65 -7.7093 2.00000 66 -7.7092 2.00000 67 -7.6316 2.00000 68 -7.6299 2.00000 69 -7.1930 2.00000 70 -7.1847 2.00000 71 -7.0883 2.00000 72 -7.0618 2.00000 73 -6.7802 2.00000 74 -6.7615 2.00000 75 -6.7450 2.00000 76 -6.6906 2.00000 77 -6.6730 2.00000 78 -6.5755 2.00000 79 -6.4753 2.00000 80 -6.4406 2.00000 81 -6.1950 2.00000 82 -6.1939 2.00000 83 -5.9797 2.00000 84 -5.9757 2.00000 85 -5.3725 2.00000 86 -5.3656 2.00000 87 -5.2272 2.00000 88 -5.2155 2.00000 89 -5.0454 2.00000 90 -5.0253 2.00000 91 -5.0050 2.00000 92 -4.8926 2.00000 93 -4.8862 2.00000 94 -4.8716 2.00000 95 -4.7841 2.00000 96 -4.6996 2.00000 97 -4.6335 2.00000 98 -4.6031 2.00000 99 -4.5742 2.00000 100 -4.5264 2.00000 101 -4.5032 2.00000 102 -4.4907 2.00000 103 -4.3710 2.00000 104 -4.3633 2.00000 105 -4.0678 2.00000 106 -4.0090 2.00000 107 -3.9566 2.00000 108 -3.8527 2.00000 109 -3.8385 2.00000 110 -3.8200 2.00000 111 -3.7666 2.00000 112 -3.7448 2.00000 113 -3.7191 2.00000 114 -3.6307 2.00000 115 -3.5678 2.00000 116 -3.5176 2.00000 117 -3.5090 2.00000 118 -3.4661 2.00000 119 -3.4342 2.00000 120 -3.4208 2.00000 121 -3.3955 2.00000 122 -3.3683 2.00000 123 -3.3273 2.00000 124 -3.3129 2.00000 125 -3.0493 2.00000 126 -3.0372 2.00000 127 -2.9122 2.00000 128 -2.8966 2.00000 129 -2.6834 2.00000 130 -2.6821 2.00000 131 -2.5013 2.00000 132 -2.4847 2.00000 133 -2.4359 2.00000 134 -2.4208 2.00000 135 -2.3098 2.00000 136 -2.2971 2.00000 137 -2.2940 2.00000 138 -2.2688 2.00000 139 -2.1782 2.00000 140 -2.1778 2.00000 141 -2.1253 2.00000 142 -2.1217 2.00000 143 -2.0729 2.00000 144 -2.0351 2.00000 145 -1.9642 2.00000 146 -1.9420 2.00000 147 -1.8603 2.00000 148 -1.8025 2.00000 149 -1.7994 2.00000 150 -1.7745 2.00000 151 -1.7504 2.00000 152 -1.7486 2.00000 153 -1.7325 2.00000 154 -1.7051 2.00000 155 -1.6888 2.00000 156 -1.6605 2.00000 157 -1.6045 2.00000 158 -1.5818 2.00000 159 -1.5419 2.00000 160 -1.5336 2.00000 161 5.0320 0.00000 162 5.3564 0.00000 163 5.3836 0.00000 164 6.0560 0.00000 165 6.3283 0.00000 166 6.4556 0.00000 167 6.5939 0.00000 168 6.5988 0.00000 169 6.8281 0.00000 170 6.9193 0.00000 171 6.9339 0.00000 172 6.9879 0.00000 173 6.9899 0.00000 174 7.0494 0.00000 175 7.2044 0.00000 176 7.2507 0.00000 177 7.3543 0.00000 178 7.3894 0.00000 179 7.4907 0.00000 180 7.5199 0.00000 181 7.6347 0.00000 182 7.6380 0.00000 183 7.6745 0.00000 184 7.7793 0.00000 185 7.8229 0.00000 186 7.8749 0.00000 187 7.8989 0.00000 188 7.9408 0.00000 189 8.0101 0.00000 190 8.1166 0.00000 191 8.3794 0.00000 192 8.4086 0.00000 193 8.5403 0.00000 194 8.5591 0.00000 195 8.6917 0.00000 196 8.7329 0.00000 197 8.8360 0.00000 198 8.9865 0.00000 199 9.0518 0.00000 200 9.3525 0.00000 201 9.4925 0.00000 202 9.5089 0.00000 203 9.5575 0.00000 204 9.6155 0.00000 205 9.7098 0.00000 206 9.7341 0.00000 207 9.9400 0.00000 208 9.9538 0.00000 209 9.9873 0.00000 210 10.0876 0.00000 211 10.1149 0.00000 212 10.2404 0.00000 213 10.2966 0.00000 214 10.3113 0.00000 215 10.3678 0.00000 216 10.4007 0.00000 217 10.5703 0.00000 218 10.6244 0.00000 219 10.6303 0.00000 220 10.6338 0.00000 221 10.6930 0.00000 222 10.7561 0.00000 223 10.8077 0.00000 224 10.8293 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1388 2.00000 2 -24.1380 2.00000 3 -24.1368 2.00000 4 -24.1358 2.00000 5 -20.5821 2.00000 6 -20.5799 2.00000 7 -20.4274 2.00000 8 -20.4123 2.00000 9 -20.3237 2.00000 10 -20.2908 2.00000 11 -20.2241 2.00000 12 -20.2097 2.00000 13 -20.2028 2.00000 14 -20.1500 2.00000 15 -20.1311 2.00000 16 -20.1205 2.00000 17 -20.0856 2.00000 18 -20.0626 2.00000 19 -20.0569 2.00000 20 -20.0273 2.00000 21 -20.0204 2.00000 22 -19.9793 2.00000 23 -19.9709 2.00000 24 -19.9387 2.00000 25 -19.9124 2.00000 26 -19.9051 2.00000 27 -19.8560 2.00000 28 -19.8521 2.00000 29 -19.7950 2.00000 30 -19.7845 2.00000 31 -19.7637 2.00000 32 -19.7358 2.00000 33 -19.7274 2.00000 34 -19.6955 2.00000 35 -19.6906 2.00000 36 -19.6698 2.00000 37 -19.5967 2.00000 38 -19.5776 2.00000 39 -19.5558 2.00000 40 -19.5220 2.00000 41 -10.1420 2.00000 42 -10.0902 2.00000 43 -10.0699 2.00000 44 -10.0108 2.00000 45 -8.7333 2.00000 46 -8.7201 2.00000 47 -8.5845 2.00000 48 -8.5811 2.00000 49 -8.5394 2.00000 50 -8.5040 2.00000 51 -8.4463 2.00000 52 -8.4349 2.00000 53 -8.3579 2.00000 54 -8.3478 2.00000 55 -8.3190 2.00000 56 -8.2630 2.00000 57 -8.2113 2.00000 58 -8.1926 2.00000 59 -8.1836 2.00000 60 -8.1234 2.00000 61 -8.0591 2.00000 62 -8.0307 2.00000 63 -7.9597 2.00000 64 -7.9348 2.00000 65 -7.8833 2.00000 66 -7.8245 2.00000 67 -7.8111 2.00000 68 -7.7855 2.00000 69 -7.2187 2.00000 70 -7.1476 2.00000 71 -7.0409 2.00000 72 -6.9856 2.00000 73 -6.9667 2.00000 74 -6.9196 2.00000 75 -6.7838 2.00000 76 -6.7066 2.00000 77 -6.6475 2.00000 78 -6.6291 2.00000 79 -6.5554 2.00000 80 -6.5113 2.00000 81 -6.0648 2.00000 82 -6.0571 2.00000 83 -5.9267 2.00000 84 -5.9148 2.00000 85 -5.3933 2.00000 86 -5.3623 2.00000 87 -5.1720 2.00000 88 -5.1631 2.00000 89 -5.1144 2.00000 90 -5.0403 2.00000 91 -4.9325 2.00000 92 -4.8974 2.00000 93 -4.8492 2.00000 94 -4.8297 2.00000 95 -4.7547 2.00000 96 -4.7395 2.00000 97 -4.7131 2.00000 98 -4.6237 2.00000 99 -4.5792 2.00000 100 -4.5490 2.00000 101 -4.4944 2.00000 102 -4.4806 2.00000 103 -4.3712 2.00000 104 -4.3562 2.00000 105 -3.9163 2.00000 106 -3.8649 2.00000 107 -3.8366 2.00000 108 -3.7970 2.00000 109 -3.7885 2.00000 110 -3.7540 2.00000 111 -3.7207 2.00000 112 -3.7091 2.00000 113 -3.6434 2.00000 114 -3.6166 2.00000 115 -3.5518 2.00000 116 -3.5033 2.00000 117 -3.4686 2.00000 118 -3.4523 2.00000 119 -3.4394 2.00000 120 -3.4205 2.00000 121 -3.3921 2.00000 122 -3.3844 2.00000 123 -3.3480 2.00000 124 -3.3402 2.00000 125 -3.1081 2.00000 126 -3.1018 2.00000 127 -2.9248 2.00000 128 -2.9168 2.00000 129 -2.7451 2.00000 130 -2.7367 2.00000 131 -2.4529 2.00000 132 -2.4314 2.00000 133 -2.4072 2.00000 134 -2.3733 2.00000 135 -2.3625 2.00000 136 -2.3191 2.00000 137 -2.2993 2.00000 138 -2.2550 2.00000 139 -2.2313 2.00000 140 -2.1792 2.00000 141 -2.1234 2.00000 142 -2.1052 2.00000 143 -2.0364 2.00000 144 -2.0115 2.00000 145 -1.8878 2.00000 146 -1.8364 2.00000 147 -1.8188 2.00000 148 -1.7906 2.00000 149 -1.7674 2.00000 150 -1.7573 2.00000 151 -1.7424 2.00000 152 -1.7324 2.00000 153 -1.7311 2.00000 154 -1.7079 2.00000 155 -1.6876 2.00000 156 -1.6738 2.00000 157 -1.6635 2.00000 158 -1.6400 2.00000 159 -1.5747 2.00000 160 -1.5064 2.00000 161 4.3370 0.00000 162 4.6255 0.00000 163 4.8363 0.00000 164 5.4478 0.00000 165 5.9903 0.00000 166 6.4206 0.00000 167 6.6876 0.00000 168 6.7862 0.00000 169 6.9499 0.00000 170 6.9516 0.00000 171 7.0497 0.00000 172 7.1103 0.00000 173 7.1826 0.00000 174 7.2753 0.00000 175 7.3289 0.00000 176 7.3612 0.00000 177 7.4057 0.00000 178 7.4465 0.00000 179 7.6165 0.00000 180 7.6876 0.00000 181 7.8322 0.00000 182 7.8528 0.00000 183 7.9486 0.00000 184 7.9540 0.00000 185 8.0418 0.00000 186 8.0718 0.00000 187 8.1394 0.00000 188 8.2689 0.00000 189 8.3143 0.00000 190 8.4176 0.00000 191 8.4643 0.00000 192 8.5236 0.00000 193 8.6136 0.00000 194 8.7425 0.00000 195 8.7765 0.00000 196 8.8238 0.00000 197 8.8704 0.00000 198 8.9650 0.00000 199 9.0476 0.00000 200 9.2015 0.00000 201 9.2755 0.00000 202 9.3165 0.00000 203 9.4034 0.00000 204 9.4662 0.00000 205 9.5170 0.00000 206 9.6550 0.00000 207 9.6913 0.00000 208 9.7655 0.00000 209 9.8479 0.00000 210 9.9181 0.00000 211 10.0362 0.00000 212 10.0854 0.00000 213 10.2166 0.00000 214 10.2610 0.00000 215 10.3124 0.00000 216 10.3662 0.00000 217 10.4941 0.00000 218 10.5227 0.00000 219 10.5772 0.00000 220 10.5888 0.00000 221 10.6457 0.00000 222 10.6770 0.00000 223 10.7786 0.00000 224 10.8641 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1337 2.00000 2 -24.1333 2.00000 3 -24.1322 2.00000 4 -24.1315 2.00000 5 -20.5637 2.00000 6 -20.5636 2.00000 7 -20.4695 2.00000 8 -20.4668 2.00000 9 -20.3107 2.00000 10 -20.2903 2.00000 11 -20.2618 2.00000 12 -20.2381 2.00000 13 -20.2180 2.00000 14 -20.1784 2.00000 15 -20.1526 2.00000 16 -20.1469 2.00000 17 -20.1019 2.00000 18 -20.0755 2.00000 19 -20.0567 2.00000 20 -20.0388 2.00000 21 -20.0189 2.00000 22 -19.9921 2.00000 23 -19.9849 2.00000 24 -19.9613 2.00000 25 -19.9443 2.00000 26 -19.9199 2.00000 27 -19.8911 2.00000 28 -19.8623 2.00000 29 -19.7806 2.00000 30 -19.7745 2.00000 31 -19.7462 2.00000 32 -19.7241 2.00000 33 -19.7119 2.00000 34 -19.6777 2.00000 35 -19.6743 2.00000 36 -19.6522 2.00000 37 -19.5196 2.00000 38 -19.5071 2.00000 39 -19.4943 2.00000 40 -19.4661 2.00000 41 -10.2563 2.00000 42 -10.2016 2.00000 43 -10.1661 2.00000 44 -10.1054 2.00000 45 -8.6811 2.00000 46 -8.6543 2.00000 47 -8.5936 2.00000 48 -8.5323 2.00000 49 -8.5044 2.00000 50 -8.4756 2.00000 51 -8.4628 2.00000 52 -8.3884 2.00000 53 -8.3572 2.00000 54 -8.3122 2.00000 55 -8.2898 2.00000 56 -8.2215 2.00000 57 -8.1969 2.00000 58 -8.1339 2.00000 59 -8.1140 2.00000 60 -8.0793 2.00000 61 -8.0459 2.00000 62 -8.0073 2.00000 63 -7.9493 2.00000 64 -7.9091 2.00000 65 -7.7560 2.00000 66 -7.7164 2.00000 67 -7.6815 2.00000 68 -7.6647 2.00000 69 -7.1899 2.00000 70 -7.1069 2.00000 71 -7.0600 2.00000 72 -7.0360 2.00000 73 -6.9781 2.00000 74 -6.9600 2.00000 75 -6.8068 2.00000 76 -6.7962 2.00000 77 -6.6062 2.00000 78 -6.5828 2.00000 79 -6.5389 2.00000 80 -6.4811 2.00000 81 -6.1280 2.00000 82 -6.1226 2.00000 83 -5.9608 2.00000 84 -5.9432 2.00000 85 -5.3463 2.00000 86 -5.3301 2.00000 87 -5.2091 2.00000 88 -5.1332 2.00000 89 -5.1046 2.00000 90 -5.0604 2.00000 91 -5.0000 2.00000 92 -4.9826 2.00000 93 -4.9484 2.00000 94 -4.9147 2.00000 95 -4.9026 2.00000 96 -4.8178 2.00000 97 -4.7656 2.00000 98 -4.7338 2.00000 99 -4.6730 2.00000 100 -4.6337 2.00000 101 -4.4872 2.00000 102 -4.4303 2.00000 103 -4.3665 2.00000 104 -4.3476 2.00000 105 -3.9117 2.00000 106 -3.8987 2.00000 107 -3.8768 2.00000 108 -3.8469 2.00000 109 -3.8147 2.00000 110 -3.7496 2.00000 111 -3.7437 2.00000 112 -3.6945 2.00000 113 -3.6764 2.00000 114 -3.5616 2.00000 115 -3.5489 2.00000 116 -3.4992 2.00000 117 -3.4726 2.00000 118 -3.4702 2.00000 119 -3.4481 2.00000 120 -3.4320 2.00000 121 -3.3673 2.00000 122 -3.3656 2.00000 123 -3.3229 2.00000 124 -3.3185 2.00000 125 -3.0781 2.00000 126 -3.0758 2.00000 127 -2.8197 2.00000 128 -2.8112 2.00000 129 -2.6431 2.00000 130 -2.6101 2.00000 131 -2.5226 2.00000 132 -2.4943 2.00000 133 -2.4682 2.00000 134 -2.3882 2.00000 135 -2.3756 2.00000 136 -2.3301 2.00000 137 -2.2971 2.00000 138 -2.2889 2.00000 139 -2.2618 2.00000 140 -2.2428 2.00000 141 -2.1550 2.00000 142 -2.1176 2.00000 143 -2.0457 2.00000 144 -2.0191 2.00000 145 -1.9542 2.00000 146 -1.8849 2.00000 147 -1.8213 2.00000 148 -1.8010 2.00000 149 -1.7795 2.00000 150 -1.7721 2.00000 151 -1.7350 2.00000 152 -1.7175 2.00000 153 -1.7026 2.00000 154 -1.6976 2.00000 155 -1.6775 2.00000 156 -1.6660 2.00000 157 -1.6386 2.00000 158 -1.6280 2.00000 159 -1.6144 2.00000 160 -1.5267 2.00000 161 5.0926 0.00000 162 5.2295 0.00000 163 5.5316 0.00000 164 5.8460 0.00000 165 6.3383 0.00000 166 6.4149 0.00000 167 6.5011 0.00000 168 6.6484 0.00000 169 6.7736 0.00000 170 6.8122 0.00000 171 6.9366 0.00000 172 7.0680 0.00000 173 7.1341 0.00000 174 7.1972 0.00000 175 7.2330 0.00000 176 7.3469 0.00000 177 7.4180 0.00000 178 7.4317 0.00000 179 7.4458 0.00000 180 7.5539 0.00000 181 7.6111 0.00000 182 7.6185 0.00000 183 7.7435 0.00000 184 7.7747 0.00000 185 7.8254 0.00000 186 7.8749 0.00000 187 7.9181 0.00000 188 8.0209 0.00000 189 8.1219 0.00000 190 8.2149 0.00000 191 8.2457 0.00000 192 8.3103 0.00000 193 8.4288 0.00000 194 8.5455 0.00000 195 8.5996 0.00000 196 8.6894 0.00000 197 8.7926 0.00000 198 8.8747 0.00000 199 8.9186 0.00000 200 8.9542 0.00000 201 9.2216 0.00000 202 9.2871 0.00000 203 9.3357 0.00000 204 9.5672 0.00000 205 9.6755 0.00000 206 9.7129 0.00000 207 9.7887 0.00000 208 9.8040 0.00000 209 9.9801 0.00000 210 10.0199 0.00000 211 10.1005 0.00000 212 10.1370 0.00000 213 10.2371 0.00000 214 10.3433 0.00000 215 10.3864 0.00000 216 10.4243 0.00000 217 10.5182 0.00000 218 10.5328 0.00000 219 10.6219 0.00000 220 10.6320 0.00000 221 10.7413 0.00000 222 10.8434 0.00000 223 10.8715 0.00000 224 10.9073 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1310 2.00000 2 -24.1303 2.00000 3 -24.1297 2.00000 4 -24.1291 2.00000 5 -20.5417 2.00000 6 -20.5406 2.00000 7 -20.5206 2.00000 8 -20.5195 2.00000 9 -20.2836 2.00000 10 -20.2584 2.00000 11 -20.2347 2.00000 12 -20.2323 2.00000 13 -20.2101 2.00000 14 -20.1939 2.00000 15 -20.1842 2.00000 16 -20.1664 2.00000 17 -20.1238 2.00000 18 -20.1011 2.00000 19 -20.0551 2.00000 20 -20.0374 2.00000 21 -20.0270 2.00000 22 -20.0217 2.00000 23 -20.0104 2.00000 24 -19.9930 2.00000 25 -19.9679 2.00000 26 -19.9201 2.00000 27 -19.8758 2.00000 28 -19.8534 2.00000 29 -19.8095 2.00000 30 -19.7858 2.00000 31 -19.7391 2.00000 32 -19.7135 2.00000 33 -19.6832 2.00000 34 -19.6810 2.00000 35 -19.6507 2.00000 36 -19.6422 2.00000 37 -19.4818 2.00000 38 -19.4769 2.00000 39 -19.4554 2.00000 40 -19.4519 2.00000 41 -10.2922 2.00000 42 -10.2642 2.00000 43 -10.1816 2.00000 44 -10.1493 2.00000 45 -8.6223 2.00000 46 -8.6160 2.00000 47 -8.6079 2.00000 48 -8.5950 2.00000 49 -8.4467 2.00000 50 -8.4331 2.00000 51 -8.3954 2.00000 52 -8.3686 2.00000 53 -8.3317 2.00000 54 -8.3155 2.00000 55 -8.2305 2.00000 56 -8.2255 2.00000 57 -8.1998 2.00000 58 -8.1857 2.00000 59 -8.0807 2.00000 60 -8.0793 2.00000 61 -8.0503 2.00000 62 -7.9627 2.00000 63 -7.8670 2.00000 64 -7.8388 2.00000 65 -7.7099 2.00000 66 -7.6766 2.00000 67 -7.5485 2.00000 68 -7.5411 2.00000 69 -7.2123 2.00000 70 -7.1978 2.00000 71 -7.1783 2.00000 72 -7.1202 2.00000 73 -7.0993 2.00000 74 -7.0481 2.00000 75 -6.8686 2.00000 76 -6.8578 2.00000 77 -6.5274 2.00000 78 -6.5034 2.00000 79 -6.4179 2.00000 80 -6.4057 2.00000 81 -6.1193 2.00000 82 -6.0962 2.00000 83 -5.9531 2.00000 84 -5.9531 2.00000 85 -5.3269 2.00000 86 -5.3053 2.00000 87 -5.2163 2.00000 88 -5.2138 2.00000 89 -5.1339 2.00000 90 -5.1159 2.00000 91 -5.0955 2.00000 92 -5.0137 2.00000 93 -4.9923 2.00000 94 -4.9901 2.00000 95 -4.9525 2.00000 96 -4.9052 2.00000 97 -4.8868 2.00000 98 -4.7878 2.00000 99 -4.7300 2.00000 100 -4.6834 2.00000 101 -4.5402 2.00000 102 -4.3655 2.00000 103 -4.3567 2.00000 104 -4.2805 2.00000 105 -3.9792 2.00000 106 -3.9279 2.00000 107 -3.8978 2.00000 108 -3.8414 2.00000 109 -3.7711 2.00000 110 -3.7363 2.00000 111 -3.6862 2.00000 112 -3.6714 2.00000 113 -3.5674 2.00000 114 -3.5488 2.00000 115 -3.5053 2.00000 116 -3.4884 2.00000 117 -3.4858 2.00000 118 -3.4776 2.00000 119 -3.4636 2.00000 120 -3.4616 2.00000 121 -3.3607 2.00000 122 -3.3388 2.00000 123 -3.3278 2.00000 124 -3.3123 2.00000 125 -3.0587 2.00000 126 -3.0552 2.00000 127 -2.7633 2.00000 128 -2.7591 2.00000 129 -2.5784 2.00000 130 -2.5542 2.00000 131 -2.5354 2.00000 132 -2.5022 2.00000 133 -2.4860 2.00000 134 -2.4143 2.00000 135 -2.4109 2.00000 136 -2.3448 2.00000 137 -2.3043 2.00000 138 -2.2921 2.00000 139 -2.2758 2.00000 140 -2.2601 2.00000 141 -2.1998 2.00000 142 -2.1918 2.00000 143 -2.0465 2.00000 144 -1.9980 2.00000 145 -1.9601 2.00000 146 -1.9116 2.00000 147 -1.8247 2.00000 148 -1.8079 2.00000 149 -1.7918 2.00000 150 -1.7466 2.00000 151 -1.7416 2.00000 152 -1.7172 2.00000 153 -1.7154 2.00000 154 -1.6831 2.00000 155 -1.6730 2.00000 156 -1.6664 2.00000 157 -1.6414 2.00000 158 -1.6129 2.00000 159 -1.5883 2.00000 160 -1.5775 2.00000 161 5.8670 0.00000 162 5.8742 0.00000 163 6.0312 0.00000 164 6.0596 0.00000 165 6.2392 0.00000 166 6.3016 0.00000 167 6.3822 0.00000 168 6.6028 0.00000 169 6.6333 0.00000 170 6.7885 0.00000 171 6.8780 0.00000 172 6.9352 0.00000 173 7.0406 0.00000 174 7.1040 0.00000 175 7.1800 0.00000 176 7.2371 0.00000 177 7.3279 0.00000 178 7.4319 0.00000 179 7.4401 0.00000 180 7.4617 0.00000 181 7.4884 0.00000 182 7.5447 0.00000 183 7.6129 0.00000 184 7.6884 0.00000 185 7.7922 0.00000 186 7.7981 0.00000 187 7.8156 0.00000 188 7.8504 0.00000 189 7.8924 0.00000 190 8.0171 0.00000 191 8.0616 0.00000 192 8.2265 0.00000 193 8.2374 0.00000 194 8.4541 0.00000 195 8.5172 0.00000 196 8.5366 0.00000 197 8.5998 0.00000 198 8.7082 0.00000 199 8.7960 0.00000 200 8.9196 0.00000 201 8.9632 0.00000 202 9.2989 0.00000 203 9.3132 0.00000 204 9.5781 0.00000 205 9.6760 0.00000 206 9.7151 0.00000 207 10.0015 0.00000 208 10.0034 0.00000 209 10.0346 0.00000 210 10.0659 0.00000 211 10.1208 0.00000 212 10.1856 0.00000 213 10.3139 0.00000 214 10.3618 0.00000 215 10.4886 0.00000 216 10.5256 0.00000 217 10.6532 0.00000 218 10.7487 0.00000 219 10.7725 0.00000 220 10.8552 0.00000 221 10.8624 0.00000 222 10.9567 0.00000 223 11.0096 0.00000 224 11.1545 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1340 2.00000 2 -24.1334 2.00000 3 -24.1326 2.00000 4 -24.1314 2.00000 5 -20.5638 2.00000 6 -20.5622 2.00000 7 -20.4684 2.00000 8 -20.4606 2.00000 9 -20.3156 2.00000 10 -20.3037 2.00000 11 -20.2882 2.00000 12 -20.2597 2.00000 13 -20.2294 2.00000 14 -20.1817 2.00000 15 -20.1460 2.00000 16 -20.1303 2.00000 17 -20.1126 2.00000 18 -20.0878 2.00000 19 -20.0559 2.00000 20 -20.0395 2.00000 21 -20.0186 2.00000 22 -20.0116 2.00000 23 -19.9803 2.00000 24 -19.9497 2.00000 25 -19.9204 2.00000 26 -19.9070 2.00000 27 -19.8698 2.00000 28 -19.8461 2.00000 29 -19.7827 2.00000 30 -19.7538 2.00000 31 -19.7454 2.00000 32 -19.7282 2.00000 33 -19.7051 2.00000 34 -19.6925 2.00000 35 -19.6700 2.00000 36 -19.6537 2.00000 37 -19.5275 2.00000 38 -19.5151 2.00000 39 -19.4801 2.00000 40 -19.4604 2.00000 41 -10.2879 2.00000 42 -10.2210 2.00000 43 -10.2042 2.00000 44 -10.1290 2.00000 45 -8.7008 2.00000 46 -8.6597 2.00000 47 -8.6165 2.00000 48 -8.5242 2.00000 49 -8.4969 2.00000 50 -8.4573 2.00000 51 -8.4162 2.00000 52 -8.3775 2.00000 53 -8.3559 2.00000 54 -8.3167 2.00000 55 -8.3034 2.00000 56 -8.2171 2.00000 57 -8.1900 2.00000 58 -8.1655 2.00000 59 -8.1187 2.00000 60 -8.0774 2.00000 61 -8.0669 2.00000 62 -8.0291 2.00000 63 -7.9863 2.00000 64 -7.9693 2.00000 65 -7.8162 2.00000 66 -7.7930 2.00000 67 -7.6515 2.00000 68 -7.5781 2.00000 69 -7.1312 2.00000 70 -7.0671 2.00000 71 -6.9944 2.00000 72 -6.9225 2.00000 73 -6.9031 2.00000 74 -6.8724 2.00000 75 -6.8408 2.00000 76 -6.7499 2.00000 77 -6.6543 2.00000 78 -6.5668 2.00000 79 -6.5227 2.00000 80 -6.4464 2.00000 81 -6.1838 2.00000 82 -6.1798 2.00000 83 -5.9837 2.00000 84 -5.9731 2.00000 85 -5.3857 2.00000 86 -5.3627 2.00000 87 -5.2539 2.00000 88 -5.1331 2.00000 89 -5.0843 2.00000 90 -5.0425 2.00000 91 -4.9926 2.00000 92 -4.9677 2.00000 93 -4.9065 2.00000 94 -4.8470 2.00000 95 -4.7955 2.00000 96 -4.7791 2.00000 97 -4.7230 2.00000 98 -4.6647 2.00000 99 -4.6238 2.00000 100 -4.5895 2.00000 101 -4.4572 2.00000 102 -4.4501 2.00000 103 -4.4174 2.00000 104 -4.3670 2.00000 105 -3.9756 2.00000 106 -3.9665 2.00000 107 -3.9097 2.00000 108 -3.8806 2.00000 109 -3.8246 2.00000 110 -3.8042 2.00000 111 -3.7742 2.00000 112 -3.7567 2.00000 113 -3.7081 2.00000 114 -3.5706 2.00000 115 -3.5570 2.00000 116 -3.5067 2.00000 117 -3.4922 2.00000 118 -3.4803 2.00000 119 -3.4397 2.00000 120 -3.4221 2.00000 121 -3.3788 2.00000 122 -3.3565 2.00000 123 -3.3294 2.00000 124 -3.3233 2.00000 125 -3.0913 2.00000 126 -3.0816 2.00000 127 -2.8045 2.00000 128 -2.7970 2.00000 129 -2.6824 2.00000 130 -2.5886 2.00000 131 -2.5547 2.00000 132 -2.5036 2.00000 133 -2.4814 2.00000 134 -2.3621 2.00000 135 -2.3423 2.00000 136 -2.3203 2.00000 137 -2.2946 2.00000 138 -2.2882 2.00000 139 -2.2602 2.00000 140 -2.2093 2.00000 141 -2.1831 2.00000 142 -2.1312 2.00000 143 -2.0396 2.00000 144 -2.0207 2.00000 145 -1.9596 2.00000 146 -1.8948 2.00000 147 -1.8290 2.00000 148 -1.8203 2.00000 149 -1.7849 2.00000 150 -1.7757 2.00000 151 -1.7452 2.00000 152 -1.7199 2.00000 153 -1.7190 2.00000 154 -1.6979 2.00000 155 -1.6896 2.00000 156 -1.6597 2.00000 157 -1.6265 2.00000 158 -1.6163 2.00000 159 -1.6035 2.00000 160 -1.4913 2.00000 161 5.3369 0.00000 162 5.4688 0.00000 163 5.7012 0.00000 164 5.9879 0.00000 165 6.0511 0.00000 166 6.1874 0.00000 167 6.3037 0.00000 168 6.5512 0.00000 169 6.7014 0.00000 170 6.7584 0.00000 171 6.8045 0.00000 172 7.0911 0.00000 173 7.1457 0.00000 174 7.2123 0.00000 175 7.3205 0.00000 176 7.3362 0.00000 177 7.3849 0.00000 178 7.4424 0.00000 179 7.4656 0.00000 180 7.5380 0.00000 181 7.5670 0.00000 182 7.6600 0.00000 183 7.7049 0.00000 184 7.7705 0.00000 185 7.8326 0.00000 186 7.9137 0.00000 187 7.9858 0.00000 188 8.0174 0.00000 189 8.1036 0.00000 190 8.2054 0.00000 191 8.2504 0.00000 192 8.3962 0.00000 193 8.4940 0.00000 194 8.5910 0.00000 195 8.6993 0.00000 196 8.7951 0.00000 197 8.8392 0.00000 198 8.9989 0.00000 199 9.0449 0.00000 200 9.1435 0.00000 201 9.3016 0.00000 202 9.4061 0.00000 203 9.4462 0.00000 204 9.5100 0.00000 205 9.5571 0.00000 206 9.6716 0.00000 207 9.7464 0.00000 208 9.8599 0.00000 209 9.8980 0.00000 210 10.0096 0.00000 211 10.0512 0.00000 212 10.0592 0.00000 213 10.1548 0.00000 214 10.2849 0.00000 215 10.4325 0.00000 216 10.4457 0.00000 217 10.5213 0.00000 218 10.5767 0.00000 219 10.5812 0.00000 220 10.6236 0.00000 221 10.6751 0.00000 222 10.7866 0.00000 223 10.8545 0.00000 224 10.9142 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.992 9.582 -0.000 -0.000 0.000 -0.000 -0.000 0.000 9.582 30.497 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 7.066 0.001 -0.000 10.433 0.001 -0.001 -0.000 -0.000 0.001 7.066 0.001 0.001 10.433 0.001 0.000 0.000 -0.000 0.001 7.066 -0.001 0.001 10.434 -0.000 -0.000 10.433 0.001 -0.001 14.545 0.002 -0.001 -0.000 -0.000 0.001 10.433 0.001 0.002 14.545 0.001 0.000 0.000 -0.001 0.001 10.434 -0.001 0.001 14.547 -0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.902 -0.046 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.002 0.007 -0.004 -0.046 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.110 -0.001 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.109 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.002 0.104 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.011 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011 0.046 -0.013 0.004 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.019 0.005 -0.012 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.014 -0.015 -0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.012 -0.015 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2852832 Edisp (eV): -5.81632 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.15537 462.15537 462.15537 Ewald -3681.82169 -3121.10465 -3788.96529 0.00000 0.00000 993.70302 Hartree 2572.27163 2814.83649 2561.18626 -0.00002 0.00001 410.96105 E(xc) -1474.47963 -1471.93080 -1475.01627 0.00024 0.00004 3.51374 Local -3393.55045 -4118.66132 -3303.82655 0.00312 -0.00005 -1252.53886 n-local -850.97730 -853.20916 -853.73835 -0.00073 0.00020 3.67317 augment 214.79624 210.09496 216.62055 -0.00206 -0.00040 -9.74042 Kinetic 6158.95587 6087.22924 6189.23775 -0.00018 0.00002 -149.23201 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.03627 -7.87047 -8.22076 0.00000 0.00000 0.24702 ------------------------------------------------------------------------------------- Total -0.68623 1.53966 -0.56729 0.00000 0.00000 0.58670 in kB -1.28684 2.88722 -1.06379 0.00000 0.00000 1.10020 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.39 direct lattice vectors reciprocal lattice vectors 9.973259480 0.000000000 -0.046153407 0.100342129 -0.139543626 0.015992097 4.986629740 3.583108848 -0.023076704 0.000000000 0.279087251 0.000000000 -3.813307381 0.000000000 23.926528869 0.000193556 0.000000000 0.041825461 length of vectors 9.973366272 6.140494908 24.228497620 0.172617246 0.279087251 0.041825908 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.196E-12 0.112E-12 -.144E-12 -.648E-14 0.627E-14 -.104E-12 -.310E-24 0.000E+00 -.165E-23 -.566E-12 0.288E-13 0.451E-11 0.126E-12 -.532E-14 -.156E-13 0.117E-14 -.570E-14 0.977E-13 0.827E-24 0.000E+00 0.000E+00 0.468E-12 0.164E-12 -.220E-11 0.143E-05 -.134E+01 0.545E-05 0.167E-11 0.964E+00 0.236E-11 -.523E-17 0.300E+00 0.500E-19 0.510E-07 -.909E-03 -.232E-06 -.143E-05 0.134E+01 -.545E-05 -.170E-11 -.964E+00 -.232E-11 0.465E-18 -.300E+00 -.563E-19 -.510E-07 0.909E-03 0.232E-06 -.102E+02 -.273E+01 -.249E+02 0.109E+02 0.249E+01 0.251E+02 -.629E+00 0.224E+00 -.297E+00 -.849E-02 -.996E-02 0.188E-01 0.102E+02 -.273E+01 0.249E+02 -.109E+02 0.249E+01 -.251E+02 0.629E+00 0.224E+00 0.297E+00 0.849E-02 -.996E-02 -.188E-01 0.102E+02 0.273E+01 0.249E+02 -.109E+02 -.249E+01 -.251E+02 0.629E+00 -.224E+00 0.297E+00 0.849E-02 0.996E-02 -.188E-01 -.102E+02 0.273E+01 -.249E+02 0.109E+02 -.249E+01 0.251E+02 -.629E+00 -.224E+00 -.297E+00 -.849E-02 0.996E-02 0.188E-01 0.139E+03 -.155E+03 -.607E+02 -.167E+03 0.184E+03 0.700E+02 0.282E+02 -.290E+02 -.930E+01 -.381E-01 0.103E+00 0.592E-02 -.139E+03 -.155E+03 0.607E+02 0.167E+03 0.184E+03 -.700E+02 -.282E+02 -.290E+02 0.930E+01 0.381E-01 0.103E+00 -.592E-02 -.139E+03 0.155E+03 0.607E+02 0.167E+03 -.184E+03 -.700E+02 -.282E+02 0.290E+02 0.930E+01 0.381E-01 -.103E+00 -.592E-02 0.139E+03 0.155E+03 -.607E+02 -.167E+03 -.184E+03 0.700E+02 0.282E+02 0.290E+02 -.930E+01 -.381E-01 -.103E+00 0.592E-02 -.157E+03 0.441E+01 -.172E+03 0.187E+03 -.522E+01 0.203E+03 -.298E+02 0.877E+00 -.311E+02 0.426E-01 -.376E-01 0.797E-01 0.157E+03 0.441E+01 0.172E+03 -.187E+03 -.522E+01 -.203E+03 0.298E+02 0.877E+00 0.311E+02 -.426E-01 -.376E-01 -.797E-01 0.157E+03 -.441E+01 0.172E+03 -.187E+03 0.522E+01 -.203E+03 0.298E+02 -.877E+00 0.311E+02 -.426E-01 0.376E-01 -.797E-01 -.157E+03 -.441E+01 -.172E+03 0.187E+03 0.522E+01 0.203E+03 -.298E+02 -.877E+00 -.311E+02 0.426E-01 0.376E-01 0.797E-01 -.110E+03 -.617E+02 0.200E+03 0.127E+03 0.708E+02 -.238E+03 -.169E+02 -.917E+01 0.379E+02 0.235E-01 0.550E-01 -.800E-01 0.110E+03 -.617E+02 -.200E+03 -.127E+03 0.708E+02 0.238E+03 0.169E+02 -.917E+01 -.379E+02 -.234E-01 0.550E-01 0.800E-01 0.110E+03 0.617E+02 -.200E+03 -.127E+03 -.708E+02 0.238E+03 0.169E+02 0.917E+01 -.379E+02 -.235E-01 -.550E-01 0.800E-01 -.110E+03 0.617E+02 0.200E+03 0.127E+03 -.708E+02 -.238E+03 -.169E+02 0.917E+01 0.379E+02 0.234E-01 -.550E-01 -.800E-01 0.980E+02 0.209E+03 -.163E+02 -.118E+03 -.247E+03 0.150E+02 0.198E+02 0.374E+02 0.131E+01 -.212E-01 -.755E-01 0.255E-01 -.980E+02 0.209E+03 0.163E+02 0.118E+03 -.247E+03 -.150E+02 -.198E+02 0.374E+02 -.131E+01 0.212E-01 -.755E-01 -.255E-01 -.980E+02 -.209E+03 0.163E+02 0.118E+03 0.247E+03 -.150E+02 -.198E+02 -.374E+02 -.131E+01 0.212E-01 0.755E-01 -.255E-01 0.980E+02 -.209E+03 -.163E+02 -.118E+03 0.247E+03 0.150E+02 0.198E+02 -.374E+02 0.131E+01 -.212E-01 0.755E-01 0.255E-01 -.334E+02 -.252E+02 0.443E+02 0.402E+02 0.142E+02 -.775E+02 -.685E+01 0.110E+02 0.332E+02 0.638E-01 -.508E-01 0.106E-01 0.334E+02 -.252E+02 -.443E+02 -.402E+02 0.142E+02 0.775E+02 0.685E+01 0.110E+02 -.332E+02 -.638E-01 -.508E-01 -.106E-01 0.334E+02 0.252E+02 -.443E+02 -.402E+02 -.142E+02 0.775E+02 0.685E+01 -.110E+02 -.332E+02 -.638E-01 0.508E-01 -.106E-01 -.334E+02 0.252E+02 0.443E+02 0.402E+02 -.142E+02 -.775E+02 -.685E+01 -.110E+02 0.332E+02 0.638E-01 0.508E-01 0.106E-01 0.436E+02 -.326E+02 -.442E+01 -.563E+02 0.642E+02 -.474E+01 0.127E+02 -.317E+02 0.919E+01 -.152E-01 -.225E-01 -.380E-01 -.436E+02 -.326E+02 0.442E+01 0.563E+02 0.642E+02 0.474E+01 -.127E+02 -.317E+02 -.919E+01 0.152E-01 -.225E-01 0.380E-01 -.436E+02 0.326E+02 0.442E+01 0.563E+02 -.642E+02 0.474E+01 -.127E+02 0.317E+02 -.919E+01 0.152E-01 0.225E-01 0.380E-01 0.436E+02 0.326E+02 -.442E+01 -.563E+02 -.642E+02 -.474E+01 0.127E+02 0.317E+02 0.919E+01 -.152E-01 0.225E-01 -.380E-01 -.802E+01 0.506E+02 -.259E+02 0.385E+02 -.663E+02 0.233E+02 -.305E+02 0.157E+02 0.254E+01 -.370E-01 -.825E-01 -.325E-01 0.802E+01 0.506E+02 0.259E+02 -.385E+02 -.663E+02 -.233E+02 0.305E+02 0.157E+02 -.254E+01 0.370E-01 -.825E-01 0.325E-01 0.802E+01 -.506E+02 0.259E+02 -.385E+02 0.663E+02 -.233E+02 0.305E+02 -.157E+02 -.254E+01 0.370E-01 0.825E-01 0.325E-01 -.802E+01 -.506E+02 -.259E+02 0.385E+02 0.663E+02 0.233E+02 -.305E+02 -.157E+02 0.254E+01 -.370E-01 0.825E-01 -.325E-01 -.922E+00 0.500E+01 0.535E+02 0.523E+01 -.149E+02 -.875E+02 -.439E+01 0.990E+01 0.340E+02 0.464E-02 -.298E-01 -.506E-01 0.922E+00 0.500E+01 -.535E+02 -.523E+01 -.149E+02 0.875E+02 0.439E+01 0.990E+01 -.340E+02 -.464E-02 -.298E-01 0.506E-01 0.922E+00 -.500E+01 -.535E+02 -.523E+01 0.149E+02 0.875E+02 0.439E+01 -.990E+01 -.340E+02 -.464E-02 0.298E-01 0.506E-01 -.922E+00 -.500E+01 0.535E+02 0.523E+01 0.149E+02 -.875E+02 -.439E+01 -.990E+01 0.340E+02 0.464E-02 0.298E-01 -.506E-01 0.110E+01 -.266E+02 -.248E+01 0.133E+02 0.573E+02 0.465E+01 -.144E+02 -.307E+02 -.221E+01 0.821E-01 -.181E-01 0.161E-01 -.110E+01 -.266E+02 0.248E+01 -.133E+02 0.573E+02 -.465E+01 0.144E+02 -.307E+02 0.221E+01 -.821E-01 -.181E-01 -.161E-01 -.110E+01 0.266E+02 0.248E+01 -.133E+02 -.573E+02 -.465E+01 0.144E+02 0.307E+02 0.221E+01 -.821E-01 0.181E-01 -.161E-01 0.110E+01 0.266E+02 -.248E+01 0.133E+02 -.573E+02 0.465E+01 -.144E+02 0.307E+02 -.221E+01 0.821E-01 0.181E-01 0.161E-01 0.108E+02 -.804E+01 -.200E+02 -.962E+01 0.990E+01 0.537E+02 -.121E+01 -.181E+01 -.337E+02 0.899E-02 0.417E-01 -.102E-02 -.108E+02 -.804E+01 0.200E+02 0.962E+01 0.990E+01 -.537E+02 0.121E+01 -.181E+01 0.337E+02 -.899E-02 0.417E-01 0.101E-02 -.108E+02 0.804E+01 0.200E+02 0.962E+01 -.990E+01 -.537E+02 0.121E+01 0.181E+01 0.337E+02 -.899E-02 -.417E-01 0.102E-02 0.108E+02 0.804E+01 -.200E+02 -.962E+01 -.990E+01 0.537E+02 -.121E+01 0.181E+01 -.337E+02 0.899E-02 -.417E-01 -.101E-02 -.294E+02 0.187E+01 -.464E+02 0.336E+02 -.381E+01 0.526E+02 -.425E+01 0.197E+01 -.627E+01 0.178E-02 -.232E-03 -.364E-02 0.294E+02 0.187E+01 0.464E+02 -.336E+02 -.381E+01 -.526E+02 0.425E+01 0.197E+01 0.627E+01 -.178E-02 -.232E-03 0.364E-02 0.294E+02 -.187E+01 0.464E+02 -.336E+02 0.381E+01 -.526E+02 0.425E+01 -.197E+01 0.627E+01 -.178E-02 0.232E-03 0.364E-02 -.294E+02 -.187E+01 -.464E+02 0.336E+02 0.381E+01 0.526E+02 -.425E+01 -.197E+01 -.627E+01 0.178E-02 0.232E-03 -.364E-02 0.234E+02 -.466E+02 -.856E+01 -.283E+02 0.526E+02 0.102E+02 0.487E+01 -.587E+01 -.167E+01 0.569E-02 -.462E-03 -.223E-02 -.234E+02 -.466E+02 0.856E+01 0.283E+02 0.526E+02 -.102E+02 -.487E+01 -.587E+01 0.167E+01 -.569E-02 -.462E-03 0.223E-02 -.234E+02 0.466E+02 0.856E+01 0.283E+02 -.526E+02 -.102E+02 -.487E+01 0.587E+01 0.167E+01 -.569E-02 0.462E-03 0.223E-02 0.234E+02 0.466E+02 -.856E+01 -.283E+02 -.526E+02 0.102E+02 0.487E+01 0.587E+01 -.167E+01 0.569E-02 0.462E-03 -.223E-02 0.273E+02 0.441E+02 0.793E+01 -.312E+02 -.507E+02 -.844E+01 0.395E+01 0.660E+01 0.526E+00 0.225E-02 0.304E-02 -.237E-02 -.273E+02 0.441E+02 -.793E+01 0.312E+02 -.507E+02 0.844E+01 -.395E+01 0.660E+01 -.526E+00 -.225E-02 0.304E-02 0.237E-02 -.273E+02 -.441E+02 -.793E+01 0.312E+02 0.507E+02 0.844E+01 -.395E+01 -.660E+01 -.526E+00 -.225E-02 -.304E-02 0.237E-02 0.273E+02 -.441E+02 0.793E+01 -.312E+02 0.507E+02 -.844E+01 0.395E+01 -.660E+01 0.526E+00 0.225E-02 -.304E-02 -.237E-02 -.371E+02 0.171E+02 -.337E+02 0.436E+02 -.185E+02 0.379E+02 -.655E+01 0.134E+01 -.416E+01 -.232E-02 -.112E-02 -.174E-02 0.371E+02 0.171E+02 0.337E+02 -.436E+02 -.185E+02 -.379E+02 0.655E+01 0.134E+01 0.416E+01 0.232E-02 -.112E-02 0.173E-02 0.371E+02 -.171E+02 0.337E+02 -.436E+02 0.185E+02 -.379E+02 0.655E+01 -.134E+01 0.416E+01 0.232E-02 0.112E-02 0.174E-02 -.371E+02 -.171E+02 -.337E+02 0.436E+02 0.185E+02 0.379E+02 -.655E+01 -.134E+01 -.416E+01 -.232E-02 0.112E-02 -.173E-02 0.215E+02 -.253E+02 -.445E+02 -.235E+02 0.302E+02 0.507E+02 0.203E+01 -.484E+01 -.615E+01 -.186E-02 -.213E-02 0.218E-02 -.215E+02 -.253E+02 0.445E+02 0.235E+02 0.302E+02 -.507E+02 -.203E+01 -.484E+01 0.615E+01 0.186E-02 -.213E-02 -.218E-02 -.215E+02 0.253E+02 0.445E+02 0.235E+02 -.302E+02 -.507E+02 -.203E+01 0.484E+01 0.615E+01 0.186E-02 0.213E-02 -.218E-02 0.215E+02 0.253E+02 -.445E+02 -.235E+02 -.302E+02 0.507E+02 0.203E+01 0.484E+01 -.615E+01 -.186E-02 0.213E-02 0.218E-02 0.540E+02 0.171E+02 0.259E+02 -.601E+02 -.185E+02 -.309E+02 0.617E+01 0.144E+01 0.498E+01 0.369E-02 -.401E-02 0.320E-02 -.540E+02 0.171E+02 -.259E+02 0.601E+02 -.185E+02 0.309E+02 -.617E+01 0.144E+01 -.498E+01 -.369E-02 -.401E-02 -.320E-02 -.540E+02 -.171E+02 -.259E+02 0.601E+02 0.185E+02 0.309E+02 -.617E+01 -.144E+01 -.498E+01 -.369E-02 0.401E-02 -.320E-02 0.540E+02 -.171E+02 0.259E+02 -.601E+02 0.185E+02 -.309E+02 0.617E+01 -.144E+01 0.498E+01 0.369E-02 0.401E-02 0.320E-02 0.347E+02 0.255E+02 -.367E+02 -.398E+02 -.283E+02 0.420E+02 0.503E+01 0.282E+01 -.532E+01 0.235E-02 -.141E-02 -.550E-02 -.347E+02 0.255E+02 0.367E+02 0.398E+02 -.283E+02 -.420E+02 -.503E+01 0.282E+01 0.532E+01 -.235E-02 -.141E-02 0.550E-02 -.347E+02 -.255E+02 0.367E+02 0.398E+02 0.283E+02 -.420E+02 -.503E+01 -.282E+01 0.532E+01 -.235E-02 0.141E-02 0.550E-02 0.347E+02 -.255E+02 -.367E+02 -.398E+02 0.283E+02 0.420E+02 0.503E+01 -.282E+01 -.532E+01 0.235E-02 0.141E-02 -.550E-02 -.200E+02 -.444E+02 -.152E+02 0.232E+02 0.504E+02 0.183E+02 -.324E+01 -.601E+01 -.312E+01 0.157E-02 0.180E-02 -.262E-02 0.200E+02 -.444E+02 0.152E+02 -.232E+02 0.504E+02 -.183E+02 0.324E+01 -.601E+01 0.312E+01 -.157E-02 0.180E-02 0.262E-02 0.200E+02 0.444E+02 0.152E+02 -.232E+02 -.504E+02 -.183E+02 0.324E+01 0.601E+01 0.312E+01 -.157E-02 -.180E-02 0.262E-02 -.200E+02 0.444E+02 -.152E+02 0.232E+02 -.504E+02 0.183E+02 -.324E+01 0.601E+01 -.312E+01 0.157E-02 -.180E-02 -.262E-02 -.136E+02 0.465E+02 -.222E+02 0.164E+02 -.527E+02 0.258E+02 -.280E+01 0.627E+01 -.360E+01 0.193E-02 0.283E-02 -.415E-02 0.136E+02 0.465E+02 0.222E+02 -.164E+02 -.527E+02 -.258E+02 0.280E+01 0.627E+01 0.360E+01 -.193E-02 0.283E-02 0.415E-02 0.136E+02 -.465E+02 0.222E+02 -.164E+02 0.527E+02 -.258E+02 0.280E+01 -.627E+01 0.360E+01 -.193E-02 -.283E-02 0.415E-02 -.136E+02 -.465E+02 -.222E+02 0.164E+02 0.527E+02 0.258E+02 -.280E+01 -.627E+01 -.360E+01 0.193E-02 -.283E-02 -.415E-02 0.580E+02 0.134E+02 0.230E+02 -.652E+02 -.151E+02 -.262E+02 0.717E+01 0.166E+01 0.323E+01 0.165E-02 -.224E-02 -.157E-02 -.580E+02 0.134E+02 -.230E+02 0.652E+02 -.151E+02 0.262E+02 -.717E+01 0.166E+01 -.323E+01 -.165E-02 -.224E-02 0.157E-02 -.580E+02 -.134E+02 -.230E+02 0.652E+02 0.151E+02 0.262E+02 -.717E+01 -.166E+01 -.323E+01 -.165E-02 0.224E-02 0.157E-02 0.580E+02 -.134E+02 0.230E+02 -.652E+02 0.151E+02 -.262E+02 0.717E+01 -.166E+01 0.323E+01 0.165E-02 0.224E-02 -.157E-02 0.733E+01 0.409E+02 0.362E+02 -.834E+01 -.477E+02 -.404E+02 0.101E+01 0.677E+01 0.410E+01 0.900E-04 0.141E-02 0.217E-02 -.733E+01 0.409E+02 -.362E+02 0.834E+01 -.477E+02 0.404E+02 -.101E+01 0.677E+01 -.410E+01 -.898E-04 0.141E-02 -.217E-02 -.733E+01 -.409E+02 -.362E+02 0.834E+01 0.477E+02 0.404E+02 -.101E+01 -.677E+01 -.410E+01 -.900E-04 -.141E-02 -.217E-02 0.733E+01 -.409E+02 0.362E+02 -.834E+01 0.477E+02 -.404E+02 0.101E+01 -.677E+01 0.410E+01 0.898E-04 -.141E-02 0.217E-02 0.507E+01 -.391E+02 0.369E+02 -.558E+01 0.453E+02 -.415E+02 0.506E+00 -.635E+01 0.459E+01 -.171E-03 -.336E-02 0.471E-02 -.507E+01 -.391E+02 -.369E+02 0.558E+01 0.453E+02 0.415E+02 -.506E+00 -.635E+01 -.459E+01 0.171E-03 -.336E-02 -.471E-02 -.507E+01 0.391E+02 -.369E+02 0.558E+01 -.453E+02 0.415E+02 -.506E+00 0.635E+01 -.459E+01 0.171E-03 0.336E-02 -.471E-02 0.507E+01 0.391E+02 0.369E+02 -.558E+01 -.453E+02 -.415E+02 0.506E+00 0.635E+01 0.459E+01 -.171E-03 0.336E-02 0.471E-02 ----------------------------------------------------------------------------------------------- 0.785E-10 0.119E-10 0.749E-10 0.101E-12 -.234E-12 0.924E-13 -.112E-13 0.355E-14 0.222E-13 -.151E-11 -.423E-11 -.634E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 -1.90665 0.00000 11.96326 -0.000000 0.000000 -0.000000 4.03330 3.16327 5.95856 0.000000 -0.084680 -0.000000 7.11328 0.41984 17.89874 -0.000000 0.084680 -0.000000 8.20344 3.20229 2.90628 0.007194 -0.018407 -0.000499 9.83643 3.20229 8.96468 -0.007194 -0.018407 0.000499 2.94314 0.38082 20.95102 -0.007194 0.018407 0.000499 1.31015 0.38082 14.89262 0.007194 0.018407 -0.000499 2.21455 0.68279 3.24228 -0.050638 0.058775 0.019368 5.85206 0.68279 8.67483 0.050638 0.058775 -0.019368 8.93203 2.90032 20.61502 0.050638 -0.058775 -0.019368 5.29452 2.90032 15.18247 -0.050638 -0.058775 0.019368 9.22912 3.15097 3.97258 0.054687 0.033305 0.030693 8.81075 3.15097 7.89838 -0.054687 0.033305 -0.030693 1.91747 0.43214 19.88472 -0.054687 -0.033305 -0.030693 2.33583 0.43214 15.95892 0.054687 -0.033305 0.030693 8.84126 3.52012 1.58654 0.000506 -0.009140 -0.009214 9.19860 3.52012 10.28442 -0.000506 -0.009140 0.009214 2.30532 0.06299 22.27076 -0.000506 0.009140 0.009214 1.94798 0.06299 13.57288 0.000506 0.009140 -0.009214 7.51622 1.88239 2.79020 -0.017004 -0.069845 -0.018576 10.52365 1.88239 9.08076 0.017004 -0.069845 0.018576 3.63036 1.70072 21.06710 0.017004 0.069845 0.018576 0.62293 1.70072 14.77654 -0.017004 0.069845 -0.018576 10.70350 1.58452 1.05932 0.031433 -0.045346 0.036945 7.33636 1.58452 10.81163 -0.031433 -0.045346 -0.036945 0.44308 1.99859 22.79797 -0.031433 0.045346 -0.036945 3.81022 1.99859 13.04567 0.031433 0.045346 0.036945 5.08551 2.34988 1.63255 -0.034675 -0.037206 -0.002540 2.98110 2.34988 10.28456 0.034675 -0.037206 0.002540 6.06108 1.23323 22.22475 0.034675 0.037206 0.002540 8.16548 1.23323 13.57274 -0.034675 0.037206 -0.002540 8.00223 0.38920 0.47490 -0.025560 -0.068916 -0.131354 0.06438 0.38920 11.44221 0.025560 -0.068916 0.131354 -1.84228 -0.38920 23.40548 0.025560 0.068916 0.131354 6.09557 -0.38920 12.43816 -0.025560 0.068916 -0.131354 7.72069 1.06906 6.67089 -0.071625 -0.041185 -0.051239 10.31917 1.06906 5.20007 0.071625 -0.041185 0.051239 3.42589 2.51405 17.18641 0.071625 0.041185 0.051239 0.82741 2.51405 18.65723 -0.071625 0.041185 -0.051239 2.73549 1.75695 6.74254 -0.008958 -0.007797 -0.021291 5.33112 1.75695 5.17458 0.008958 -0.007797 0.021291 8.41109 1.82616 17.11476 0.008958 0.007797 0.021291 5.81546 1.82616 18.68272 -0.008958 0.007797 -0.021291 12.82080 3.16362 4.23041 0.002801 0.088264 -0.025588 5.21907 3.16362 7.64055 -0.002801 0.088264 0.025588 -1.67421 0.41949 19.62689 -0.002801 -0.088264 0.025588 5.92751 0.41949 16.21675 0.002801 -0.088264 -0.025588 1.25244 1.34757 1.91038 -0.017260 0.001906 -0.066421 6.81417 1.34757 10.00674 0.017260 0.001906 0.066421 -0.07911 2.23553 21.99308 0.017260 -0.001906 0.066421 4.33241 2.23553 13.85056 -0.017260 -0.001906 -0.066421 10.08972 2.32082 1.29582 -0.036949 0.039492 -0.032335 7.95014 2.32082 10.57514 0.036949 0.039492 0.032335 1.05686 1.26228 22.56148 0.036949 -0.039492 0.032335 3.19644 1.26228 13.28216 -0.036949 -0.039492 -0.032335 4.59554 1.49080 1.57572 -0.014703 0.050667 -0.017539 3.47107 1.49080 10.34139 0.014703 0.050667 0.017539 6.55105 2.09231 22.28158 0.014703 -0.050667 0.017539 7.67551 2.09231 13.51591 -0.014703 -0.050667 -0.017539 5.90649 2.16471 2.14603 -0.018341 0.020911 -0.008897 2.16012 2.16471 9.77109 0.018341 0.020911 0.008897 5.24009 1.41840 21.71127 0.018341 -0.020911 0.008897 8.98647 1.41840 14.08621 -0.018341 -0.020911 -0.008897 7.73462 0.98033 1.21000 -0.024960 0.038162 0.045624 0.33199 0.98033 10.70711 0.024960 0.038162 -0.045624 3.41196 2.60278 22.64730 0.024960 -0.038162 -0.045624 10.81459 2.60278 13.15019 -0.024960 -0.038162 0.045624 7.23750 0.23242 -0.12314 0.051589 0.034058 0.048571 0.82910 0.23242 12.04025 -0.051589 0.034058 -0.048571 7.72239 3.35069 0.05391 -0.051589 -0.034058 -0.048571 10.31748 3.35069 11.81705 0.051589 -0.034058 0.048571 7.09152 0.72515 7.35399 0.017635 -0.030128 0.041846 0.97509 0.72515 4.56313 -0.017635 -0.030128 -0.041846 4.05506 2.85796 16.50331 -0.017635 0.030128 -0.041846 10.17149 2.85796 19.29417 0.017635 0.030128 0.041846 8.14436 1.86152 7.10273 0.027960 0.030027 0.026599 9.89550 1.86152 4.76823 -0.027960 0.030027 -0.026599 3.00222 1.72159 16.75457 -0.027960 -0.030027 -0.026599 1.25108 1.72159 19.08907 0.027960 -0.030027 0.026599 3.07863 0.94572 7.19541 -0.011812 0.043305 0.000301 4.98798 0.94572 4.72170 0.011812 0.043305 -0.000301 8.06795 2.63738 16.66189 0.011812 -0.043305 -0.000301 6.15861 2.63738 19.13560 -0.011812 -0.043305 0.000301 1.86235 1.53478 6.34823 -0.029178 0.006805 -0.043119 6.20425 1.53478 5.56888 0.029178 0.006805 0.043119 -0.68903 2.04833 17.55522 0.029178 -0.006805 0.043119 4.94233 2.04833 18.28842 -0.029178 -0.006805 -0.043119 2.72464 2.33977 3.75230 0.006294 -0.007689 -0.034268 5.34197 2.33977 8.16481 -0.006294 -0.007689 0.034268 -1.55131 1.24334 20.15115 -0.006294 0.007689 0.034268 5.80461 1.24334 15.69249 0.006294 0.007689 -0.034268 7.77211 0.36628 3.65706 0.014094 -0.062060 0.046754 0.29450 0.36628 8.26005 -0.014094 -0.062060 -0.046754 3.37447 3.21683 20.20023 -0.014094 0.062060 -0.046754 10.85209 3.21683 15.59725 0.014094 0.062060 0.046754 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5535236459 eV energy without entropy= -511.5535236459 energy(sigma->0) = -511.55352365 d Force = 0.4343029E-03[-0.946E-03, 0.181E-02] d Energy = 0.8248143E-03-0.391E-03 d Force =-0.3344740E+01[-0.335E+01,-0.334E+01] d Ewald =-0.2499622E+01-0.845E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.2743957E-02 (-0.1339367E-01) number of electron 319.9999997 magnetization augmentation part 24.5204052 magnetization free energy = -0.505739808865E+03 energy without entropy= -0.505739808865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2407135E-04 (-0.2256209E-03) number of electron 319.9999997 magnetization augmentation part 24.5204052 magnetization free energy = -0.505739784794E+03 energy without entropy= -0.505739784794E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9687 2 -38.9687 3 -39.2640 4 -39.2640 5 -95.7243 6 -95.7243 7 -95.7243 8 -95.7243 9 -75.4014 10 -75.4014 11 -75.4014 12 -75.4014 13 -75.3308 14 -75.3308 15 -75.3308 16 -75.3308 17 -75.3248 18 -75.3248 19 -75.3248 20 -75.3248 21 -75.3761 22 -75.3761 23 -75.3761 24 -75.3761 25 -75.2545 26 -75.2545 27 -75.2545 28 -75.2545 29 -75.0817 30 -75.0817 31 -75.0817 32 -75.0817 33 -75.3300 34 -75.3300 35 -75.3300 36 -75.3300 37 -75.6877 38 -75.6877 39 -75.6877 40 -75.6877 41 -75.3505 42 -75.3505 43 -75.3505 44 -75.3505 45 -75.4261 46 -75.4261 47 -75.4261 48 -75.4261 49 -38.8236 50 -38.8236 51 -38.8236 52 -38.8236 53 -38.7980 54 -38.7980 55 -38.7980 56 -38.7980 57 -38.5584 58 -38.5584 59 -38.5584 60 -38.5584 61 -38.7132 62 -38.7131 63 -38.7132 64 -38.7131 65 -38.9845 66 -38.9845 67 -38.9845 68 -38.9845 69 -38.9313 70 -38.9314 71 -38.9313 72 -38.9314 73 -39.1338 74 -39.1339 75 -39.1338 76 -39.1339 77 -38.8975 78 -38.8975 79 -38.8975 80 -38.8975 81 -38.7416 82 -38.7416 83 -38.7416 84 -38.7416 85 -38.9583 86 -38.9582 87 -38.9583 88 -38.9582 89 -38.9912 90 -38.9912 91 -38.9912 92 -38.9912 93 -38.8991 94 -38.8991 95 -38.8991 96 -38.8991 E-fermi : -1.1702 XC(G=0): -8.3551 alpha+bet : -6.8162 Fermi energy: -1.1701580231 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1407 2.00000 2 -24.1395 2.00000 3 -24.1384 2.00000 4 -24.1372 2.00000 5 -20.5947 2.00000 6 -20.5857 2.00000 7 -20.4153 2.00000 8 -20.3758 2.00000 9 -20.2940 2.00000 10 -20.2640 2.00000 11 -20.1718 2.00000 12 -20.1711 2.00000 13 -20.1495 2.00000 14 -20.1368 2.00000 15 -20.1229 2.00000 16 -20.1216 2.00000 17 -20.0742 2.00000 18 -20.0708 2.00000 19 -20.0448 2.00000 20 -20.0030 2.00000 21 -20.0022 2.00000 22 -19.9797 2.00000 23 -19.9785 2.00000 24 -19.9247 2.00000 25 -19.9132 2.00000 26 -19.9092 2.00000 27 -19.8275 2.00000 28 -19.8161 2.00000 29 -19.7938 2.00000 30 -19.7931 2.00000 31 -19.7805 2.00000 32 -19.7720 2.00000 33 -19.7197 2.00000 34 -19.7045 2.00000 35 -19.7038 2.00000 36 -19.6998 2.00000 37 -19.6400 2.00000 38 -19.6258 2.00000 39 -19.6200 2.00000 40 -19.6011 2.00000 41 -10.0110 2.00000 42 -9.9746 2.00000 43 -9.9532 2.00000 44 -9.9148 2.00000 45 -8.7615 2.00000 46 -8.7493 2.00000 47 -8.6097 2.00000 48 -8.5855 2.00000 49 -8.5737 2.00000 50 -8.5698 2.00000 51 -8.5228 2.00000 52 -8.4989 2.00000 53 -8.4033 2.00000 54 -8.3914 2.00000 55 -8.3584 2.00000 56 -8.3191 2.00000 57 -8.2808 2.00000 58 -8.2626 2.00000 59 -8.1999 2.00000 60 -8.1455 2.00000 61 -8.0073 2.00000 62 -7.9987 2.00000 63 -7.9952 2.00000 64 -7.9395 2.00000 65 -7.8465 2.00000 66 -7.8334 2.00000 67 -7.8154 2.00000 68 -7.7997 2.00000 69 -7.2339 2.00000 70 -7.2206 2.00000 71 -7.1825 2.00000 72 -7.1823 2.00000 73 -7.0237 2.00000 74 -6.9532 2.00000 75 -6.8125 2.00000 76 -6.7117 2.00000 77 -6.5918 2.00000 78 -6.5608 2.00000 79 -6.4439 2.00000 80 -6.4390 2.00000 81 -5.9566 2.00000 82 -5.9541 2.00000 83 -5.8962 2.00000 84 -5.8787 2.00000 85 -5.4423 2.00000 86 -5.4263 2.00000 87 -5.2740 2.00000 88 -5.2500 2.00000 89 -5.0658 2.00000 90 -5.0605 2.00000 91 -4.8913 2.00000 92 -4.8178 2.00000 93 -4.7978 2.00000 94 -4.7835 2.00000 95 -4.7346 2.00000 96 -4.7216 2.00000 97 -4.6397 2.00000 98 -4.6323 2.00000 99 -4.6024 2.00000 100 -4.4756 2.00000 101 -4.4630 2.00000 102 -4.4291 2.00000 103 -4.3281 2.00000 104 -4.3034 2.00000 105 -3.8732 2.00000 106 -3.8227 2.00000 107 -3.7927 2.00000 108 -3.7852 2.00000 109 -3.7693 2.00000 110 -3.7273 2.00000 111 -3.7174 2.00000 112 -3.7159 2.00000 113 -3.6213 2.00000 114 -3.6011 2.00000 115 -3.5541 2.00000 116 -3.4952 2.00000 117 -3.4459 2.00000 118 -3.4284 2.00000 119 -3.4237 2.00000 120 -3.4144 2.00000 121 -3.3813 2.00000 122 -3.3776 2.00000 123 -3.3596 2.00000 124 -3.3527 2.00000 125 -3.0709 2.00000 126 -3.0620 2.00000 127 -3.0552 2.00000 128 -3.0533 2.00000 129 -2.8103 2.00000 130 -2.8078 2.00000 131 -2.4272 2.00000 132 -2.4199 2.00000 133 -2.3820 2.00000 134 -2.3661 2.00000 135 -2.3610 2.00000 136 -2.3449 2.00000 137 -2.2433 2.00000 138 -2.2074 2.00000 139 -2.1778 2.00000 140 -2.1739 2.00000 141 -2.1450 2.00000 142 -2.0669 2.00000 143 -2.0489 2.00000 144 -1.9927 2.00000 145 -1.8211 2.00000 146 -1.8105 2.00000 147 -1.8008 2.00000 148 -1.7815 2.00000 149 -1.7548 2.00000 150 -1.7513 2.00000 151 -1.7369 2.00000 152 -1.7242 2.00000 153 -1.7192 2.00000 154 -1.7146 2.00000 155 -1.7128 2.00000 156 -1.6979 2.00000 157 -1.6809 2.00000 158 -1.6216 2.00000 159 -1.5460 2.00000 160 -1.5253 2.00000 161 3.8941 0.00000 162 4.3283 0.00000 163 4.3749 0.00000 164 5.2139 0.00000 165 5.7572 0.00000 166 6.3893 0.00000 167 6.8504 0.00000 168 6.9124 0.00000 169 6.9286 0.00000 170 7.1128 0.00000 171 7.1314 0.00000 172 7.2084 0.00000 173 7.2247 0.00000 174 7.2512 0.00000 175 7.3057 0.00000 176 7.3257 0.00000 177 7.4377 0.00000 178 7.4515 0.00000 179 7.6286 0.00000 180 7.8384 0.00000 181 7.8641 0.00000 182 7.9406 0.00000 183 8.0139 0.00000 184 8.0555 0.00000 185 8.1822 0.00000 186 8.2002 0.00000 187 8.2653 0.00000 188 8.3414 0.00000 189 8.5331 0.00000 190 8.5568 0.00000 191 8.6064 0.00000 192 8.6904 0.00000 193 8.7030 0.00000 194 8.7388 0.00000 195 9.0369 0.00000 196 9.0487 0.00000 197 9.0522 0.00000 198 9.1920 0.00000 199 9.2107 0.00000 200 9.2274 0.00000 201 9.2637 0.00000 202 9.3837 0.00000 203 9.4389 0.00000 204 9.5359 0.00000 205 9.5582 0.00000 206 9.6111 0.00000 207 9.6331 0.00000 208 9.6495 0.00000 209 9.8203 0.00000 210 9.8293 0.00000 211 9.8748 0.00000 212 9.8816 0.00000 213 10.1502 0.00000 214 10.2784 0.00000 215 10.3225 0.00000 216 10.3475 0.00000 217 10.3973 0.00000 218 10.4589 0.00000 219 10.4811 0.00000 220 10.5812 0.00000 221 10.6751 0.00000 222 10.6865 0.00000 223 10.7047 0.00000 224 10.7824 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1351 2.00000 2 -24.1342 2.00000 3 -24.1334 2.00000 4 -24.1321 2.00000 5 -20.5702 2.00000 6 -20.5680 2.00000 7 -20.4403 2.00000 8 -20.4239 2.00000 9 -20.3228 2.00000 10 -20.3096 2.00000 11 -20.2697 2.00000 12 -20.2422 2.00000 13 -20.2013 2.00000 14 -20.1514 2.00000 15 -20.1441 2.00000 16 -20.1180 2.00000 17 -20.1007 2.00000 18 -20.0771 2.00000 19 -20.0600 2.00000 20 -20.0407 2.00000 21 -20.0191 2.00000 22 -20.0043 2.00000 23 -19.9905 2.00000 24 -19.9135 2.00000 25 -19.9046 2.00000 26 -19.8884 2.00000 27 -19.8622 2.00000 28 -19.8462 2.00000 29 -19.7814 2.00000 30 -19.7663 2.00000 31 -19.7476 2.00000 32 -19.7379 2.00000 33 -19.7160 2.00000 34 -19.6969 2.00000 35 -19.6735 2.00000 36 -19.6576 2.00000 37 -19.5863 2.00000 38 -19.5455 2.00000 39 -19.5154 2.00000 40 -19.4891 2.00000 41 -10.2233 2.00000 42 -10.1727 2.00000 43 -10.1367 2.00000 44 -10.0752 2.00000 45 -8.7233 2.00000 46 -8.7043 2.00000 47 -8.5907 2.00000 48 -8.5475 2.00000 49 -8.5238 2.00000 50 -8.4500 2.00000 51 -8.4175 2.00000 52 -8.3642 2.00000 53 -8.3344 2.00000 54 -8.3187 2.00000 55 -8.2869 2.00000 56 -8.2706 2.00000 57 -8.1908 2.00000 58 -8.1852 2.00000 59 -8.1620 2.00000 60 -8.0920 2.00000 61 -8.0816 2.00000 62 -8.0514 2.00000 63 -8.0093 2.00000 64 -7.9369 2.00000 65 -7.9332 2.00000 66 -7.8654 2.00000 67 -7.7888 2.00000 68 -7.7008 2.00000 69 -7.1018 2.00000 70 -7.0851 2.00000 71 -6.9696 2.00000 72 -6.9547 2.00000 73 -6.8790 2.00000 74 -6.8577 2.00000 75 -6.7857 2.00000 76 -6.7738 2.00000 77 -6.6140 2.00000 78 -6.5838 2.00000 79 -6.5029 2.00000 80 -6.4964 2.00000 81 -6.1570 2.00000 82 -6.1545 2.00000 83 -5.9570 2.00000 84 -5.9500 2.00000 85 -5.3983 2.00000 86 -5.3863 2.00000 87 -5.2235 2.00000 88 -5.1044 2.00000 89 -5.0412 2.00000 90 -5.0205 2.00000 91 -4.9600 2.00000 92 -4.9494 2.00000 93 -4.8929 2.00000 94 -4.8071 2.00000 95 -4.6980 2.00000 96 -4.6882 2.00000 97 -4.6663 2.00000 98 -4.6128 2.00000 99 -4.5982 2.00000 100 -4.5602 2.00000 101 -4.4932 2.00000 102 -4.4537 2.00000 103 -4.4387 2.00000 104 -4.3924 2.00000 105 -3.9946 2.00000 106 -3.9678 2.00000 107 -3.8786 2.00000 108 -3.8489 2.00000 109 -3.8280 2.00000 110 -3.7859 2.00000 111 -3.7376 2.00000 112 -3.7269 2.00000 113 -3.6644 2.00000 114 -3.5666 2.00000 115 -3.5612 2.00000 116 -3.5298 2.00000 117 -3.5016 2.00000 118 -3.4713 2.00000 119 -3.4473 2.00000 120 -3.4257 2.00000 121 -3.4010 2.00000 122 -3.3770 2.00000 123 -3.3457 2.00000 124 -3.3194 2.00000 125 -3.1091 2.00000 126 -3.1045 2.00000 127 -2.8723 2.00000 128 -2.8600 2.00000 129 -2.7142 2.00000 130 -2.6987 2.00000 131 -2.4806 2.00000 132 -2.4478 2.00000 133 -2.4371 2.00000 134 -2.3898 2.00000 135 -2.3462 2.00000 136 -2.3115 2.00000 137 -2.3024 2.00000 138 -2.2687 2.00000 139 -2.2425 2.00000 140 -2.1835 2.00000 141 -2.1250 2.00000 142 -2.1211 2.00000 143 -2.0560 2.00000 144 -2.0125 2.00000 145 -1.9138 2.00000 146 -1.8763 2.00000 147 -1.8225 2.00000 148 -1.8088 2.00000 149 -1.7741 2.00000 150 -1.7604 2.00000 151 -1.7483 2.00000 152 -1.7400 2.00000 153 -1.7307 2.00000 154 -1.7095 2.00000 155 -1.7050 2.00000 156 -1.6676 2.00000 157 -1.6285 2.00000 158 -1.6140 2.00000 159 -1.5765 2.00000 160 -1.4793 2.00000 161 4.7045 0.00000 162 4.9677 0.00000 163 5.1534 0.00000 164 5.7280 0.00000 165 6.1747 0.00000 166 6.3318 0.00000 167 6.4916 0.00000 168 6.5090 0.00000 169 6.8878 0.00000 170 6.8982 0.00000 171 6.9325 0.00000 172 7.0326 0.00000 173 7.1680 0.00000 174 7.2343 0.00000 175 7.3685 0.00000 176 7.4407 0.00000 177 7.4751 0.00000 178 7.5202 0.00000 179 7.5826 0.00000 180 7.6259 0.00000 181 7.6832 0.00000 182 7.7180 0.00000 183 7.8680 0.00000 184 7.9497 0.00000 185 7.9937 0.00000 186 8.0419 0.00000 187 8.0654 0.00000 188 8.1421 0.00000 189 8.2559 0.00000 190 8.3173 0.00000 191 8.3732 0.00000 192 8.4708 0.00000 193 8.5100 0.00000 194 8.6292 0.00000 195 8.7676 0.00000 196 8.8600 0.00000 197 8.9261 0.00000 198 8.9851 0.00000 199 9.0775 0.00000 200 9.1506 0.00000 201 9.3297 0.00000 202 9.3963 0.00000 203 9.4144 0.00000 204 9.4271 0.00000 205 9.5490 0.00000 206 9.6661 0.00000 207 9.7351 0.00000 208 9.7951 0.00000 209 9.9140 0.00000 210 9.9879 0.00000 211 10.0660 0.00000 212 10.1807 0.00000 213 10.2290 0.00000 214 10.2941 0.00000 215 10.3679 0.00000 216 10.4003 0.00000 217 10.4765 0.00000 218 10.5116 0.00000 219 10.5898 0.00000 220 10.6340 0.00000 221 10.6804 0.00000 222 10.6945 0.00000 223 10.7873 0.00000 224 10.8855 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1331 2.00000 2 -24.1323 2.00000 3 -24.1316 2.00000 4 -24.1307 2.00000 5 -20.5511 2.00000 6 -20.5481 2.00000 7 -20.4602 2.00000 8 -20.4564 2.00000 9 -20.3404 2.00000 10 -20.3255 2.00000 11 -20.2831 2.00000 12 -20.2649 2.00000 13 -20.1877 2.00000 14 -20.1759 2.00000 15 -20.1650 2.00000 16 -20.1292 2.00000 17 -20.0777 2.00000 18 -20.0690 2.00000 19 -20.0683 2.00000 20 -20.0606 2.00000 21 -20.0482 2.00000 22 -20.0152 2.00000 23 -19.9737 2.00000 24 -19.9680 2.00000 25 -19.9044 2.00000 26 -19.8777 2.00000 27 -19.8333 2.00000 28 -19.8201 2.00000 29 -19.7778 2.00000 30 -19.7563 2.00000 31 -19.7205 2.00000 32 -19.7164 2.00000 33 -19.7079 2.00000 34 -19.6949 2.00000 35 -19.6895 2.00000 36 -19.6891 2.00000 37 -19.5138 2.00000 38 -19.5128 2.00000 39 -19.4970 2.00000 40 -19.4964 2.00000 41 -10.2359 2.00000 42 -10.2332 2.00000 43 -10.1778 2.00000 44 -10.1744 2.00000 45 -8.7058 2.00000 46 -8.6554 2.00000 47 -8.6094 2.00000 48 -8.5057 2.00000 49 -8.4966 2.00000 50 -8.4563 2.00000 51 -8.4436 2.00000 52 -8.3964 2.00000 53 -8.3754 2.00000 54 -8.3550 2.00000 55 -8.2803 2.00000 56 -8.2476 2.00000 57 -8.2018 2.00000 58 -8.1688 2.00000 59 -8.1628 2.00000 60 -8.1318 2.00000 61 -8.0574 2.00000 62 -8.0515 2.00000 63 -7.9991 2.00000 64 -7.9411 2.00000 65 -7.7098 2.00000 66 -7.7098 2.00000 67 -7.6317 2.00000 68 -7.6298 2.00000 69 -7.1920 2.00000 70 -7.1838 2.00000 71 -7.0869 2.00000 72 -7.0603 2.00000 73 -6.7792 2.00000 74 -6.7609 2.00000 75 -6.7444 2.00000 76 -6.6897 2.00000 77 -6.6725 2.00000 78 -6.5746 2.00000 79 -6.4736 2.00000 80 -6.4390 2.00000 81 -6.1950 2.00000 82 -6.1939 2.00000 83 -5.9796 2.00000 84 -5.9756 2.00000 85 -5.3736 2.00000 86 -5.3664 2.00000 87 -5.2275 2.00000 88 -5.2162 2.00000 89 -5.0461 2.00000 90 -5.0265 2.00000 91 -5.0030 2.00000 92 -4.8890 2.00000 93 -4.8862 2.00000 94 -4.8687 2.00000 95 -4.7832 2.00000 96 -4.6994 2.00000 97 -4.6345 2.00000 98 -4.6053 2.00000 99 -4.5762 2.00000 100 -4.5274 2.00000 101 -4.5031 2.00000 102 -4.4882 2.00000 103 -4.3721 2.00000 104 -4.3642 2.00000 105 -4.0666 2.00000 106 -4.0072 2.00000 107 -3.9561 2.00000 108 -3.8509 2.00000 109 -3.8365 2.00000 110 -3.8183 2.00000 111 -3.7646 2.00000 112 -3.7424 2.00000 113 -3.7188 2.00000 114 -3.6296 2.00000 115 -3.5671 2.00000 116 -3.5169 2.00000 117 -3.5069 2.00000 118 -3.4646 2.00000 119 -3.4316 2.00000 120 -3.4190 2.00000 121 -3.3936 2.00000 122 -3.3662 2.00000 123 -3.3254 2.00000 124 -3.3106 2.00000 125 -3.0487 2.00000 126 -3.0366 2.00000 127 -2.9115 2.00000 128 -2.8959 2.00000 129 -2.6837 2.00000 130 -2.6822 2.00000 131 -2.5030 2.00000 132 -2.4871 2.00000 133 -2.4345 2.00000 134 -2.4199 2.00000 135 -2.3105 2.00000 136 -2.2972 2.00000 137 -2.2959 2.00000 138 -2.2702 2.00000 139 -2.1784 2.00000 140 -2.1773 2.00000 141 -2.1254 2.00000 142 -2.1217 2.00000 143 -2.0745 2.00000 144 -2.0376 2.00000 145 -1.9641 2.00000 146 -1.9424 2.00000 147 -1.8588 2.00000 148 -1.8018 2.00000 149 -1.7981 2.00000 150 -1.7720 2.00000 151 -1.7477 2.00000 152 -1.7474 2.00000 153 -1.7297 2.00000 154 -1.7023 2.00000 155 -1.6866 2.00000 156 -1.6589 2.00000 157 -1.6018 2.00000 158 -1.5790 2.00000 159 -1.5411 2.00000 160 -1.5324 2.00000 161 5.0335 0.00000 162 5.3578 0.00000 163 5.3852 0.00000 164 6.0580 0.00000 165 6.3283 0.00000 166 6.4577 0.00000 167 6.5949 0.00000 168 6.6015 0.00000 169 6.8298 0.00000 170 6.9193 0.00000 171 6.9351 0.00000 172 6.9908 0.00000 173 6.9955 0.00000 174 7.0484 0.00000 175 7.2065 0.00000 176 7.2517 0.00000 177 7.3581 0.00000 178 7.3921 0.00000 179 7.4947 0.00000 180 7.5260 0.00000 181 7.6426 0.00000 182 7.6429 0.00000 183 7.6786 0.00000 184 7.7832 0.00000 185 7.8308 0.00000 186 7.8801 0.00000 187 7.9030 0.00000 188 7.9461 0.00000 189 8.0143 0.00000 190 8.1215 0.00000 191 8.3799 0.00000 192 8.4131 0.00000 193 8.5407 0.00000 194 8.5630 0.00000 195 8.6931 0.00000 196 8.7335 0.00000 197 8.8391 0.00000 198 8.9870 0.00000 199 9.0536 0.00000 200 9.3545 0.00000 201 9.4959 0.00000 202 9.5077 0.00000 203 9.5563 0.00000 204 9.6185 0.00000 205 9.7102 0.00000 206 9.7340 0.00000 207 9.9408 0.00000 208 9.9537 0.00000 209 9.9860 0.00000 210 10.0886 0.00000 211 10.1157 0.00000 212 10.2400 0.00000 213 10.2975 0.00000 214 10.3125 0.00000 215 10.3663 0.00000 216 10.4006 0.00000 217 10.5679 0.00000 218 10.6236 0.00000 219 10.6302 0.00000 220 10.6321 0.00000 221 10.6927 0.00000 222 10.7549 0.00000 223 10.8078 0.00000 224 10.8293 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1370 2.00000 2 -24.1361 2.00000 3 -24.1349 2.00000 4 -24.1339 2.00000 5 -20.5780 2.00000 6 -20.5758 2.00000 7 -20.4225 2.00000 8 -20.4066 2.00000 9 -20.3224 2.00000 10 -20.2894 2.00000 11 -20.2236 2.00000 12 -20.2096 2.00000 13 -20.2020 2.00000 14 -20.1501 2.00000 15 -20.1298 2.00000 16 -20.1192 2.00000 17 -20.0845 2.00000 18 -20.0631 2.00000 19 -20.0555 2.00000 20 -20.0266 2.00000 21 -20.0198 2.00000 22 -19.9794 2.00000 23 -19.9714 2.00000 24 -19.9385 2.00000 25 -19.9126 2.00000 26 -19.9042 2.00000 27 -19.8563 2.00000 28 -19.8522 2.00000 29 -19.7945 2.00000 30 -19.7826 2.00000 31 -19.7631 2.00000 32 -19.7352 2.00000 33 -19.7257 2.00000 34 -19.6940 2.00000 35 -19.6873 2.00000 36 -19.6686 2.00000 37 -19.5970 2.00000 38 -19.5767 2.00000 39 -19.5557 2.00000 40 -19.5218 2.00000 41 -10.1386 2.00000 42 -10.0867 2.00000 43 -10.0664 2.00000 44 -10.0072 2.00000 45 -8.7303 2.00000 46 -8.7172 2.00000 47 -8.5819 2.00000 48 -8.5797 2.00000 49 -8.5384 2.00000 50 -8.5024 2.00000 51 -8.4454 2.00000 52 -8.4347 2.00000 53 -8.3554 2.00000 54 -8.3458 2.00000 55 -8.3190 2.00000 56 -8.2608 2.00000 57 -8.2098 2.00000 58 -8.1923 2.00000 59 -8.1837 2.00000 60 -8.1227 2.00000 61 -8.0588 2.00000 62 -8.0298 2.00000 63 -7.9597 2.00000 64 -7.9357 2.00000 65 -7.8845 2.00000 66 -7.8261 2.00000 67 -7.8132 2.00000 68 -7.7859 2.00000 69 -7.2182 2.00000 70 -7.1469 2.00000 71 -7.0402 2.00000 72 -6.9848 2.00000 73 -6.9652 2.00000 74 -6.9181 2.00000 75 -6.7818 2.00000 76 -6.7053 2.00000 77 -6.6449 2.00000 78 -6.6268 2.00000 79 -6.5544 2.00000 80 -6.5103 2.00000 81 -6.0649 2.00000 82 -6.0574 2.00000 83 -5.9261 2.00000 84 -5.9146 2.00000 85 -5.3939 2.00000 86 -5.3630 2.00000 87 -5.1718 2.00000 88 -5.1637 2.00000 89 -5.1145 2.00000 90 -5.0402 2.00000 91 -4.9299 2.00000 92 -4.8963 2.00000 93 -4.8508 2.00000 94 -4.8296 2.00000 95 -4.7562 2.00000 96 -4.7392 2.00000 97 -4.7116 2.00000 98 -4.6246 2.00000 99 -4.5800 2.00000 100 -4.5485 2.00000 101 -4.4944 2.00000 102 -4.4789 2.00000 103 -4.3712 2.00000 104 -4.3563 2.00000 105 -3.9152 2.00000 106 -3.8637 2.00000 107 -3.8351 2.00000 108 -3.7956 2.00000 109 -3.7870 2.00000 110 -3.7530 2.00000 111 -3.7199 2.00000 112 -3.7079 2.00000 113 -3.6429 2.00000 114 -3.6151 2.00000 115 -3.5496 2.00000 116 -3.5018 2.00000 117 -3.4674 2.00000 118 -3.4507 2.00000 119 -3.4374 2.00000 120 -3.4171 2.00000 121 -3.3909 2.00000 122 -3.3839 2.00000 123 -3.3469 2.00000 124 -3.3390 2.00000 125 -3.1076 2.00000 126 -3.1012 2.00000 127 -2.9239 2.00000 128 -2.9158 2.00000 129 -2.7450 2.00000 130 -2.7371 2.00000 131 -2.4539 2.00000 132 -2.4325 2.00000 133 -2.4078 2.00000 134 -2.3736 2.00000 135 -2.3617 2.00000 136 -2.3188 2.00000 137 -2.3012 2.00000 138 -2.2557 2.00000 139 -2.2325 2.00000 140 -2.1802 2.00000 141 -2.1235 2.00000 142 -2.1060 2.00000 143 -2.0379 2.00000 144 -2.0129 2.00000 145 -1.8875 2.00000 146 -1.8356 2.00000 147 -1.8185 2.00000 148 -1.7893 2.00000 149 -1.7652 2.00000 150 -1.7550 2.00000 151 -1.7405 2.00000 152 -1.7306 2.00000 153 -1.7289 2.00000 154 -1.7053 2.00000 155 -1.6863 2.00000 156 -1.6711 2.00000 157 -1.6618 2.00000 158 -1.6373 2.00000 159 -1.5724 2.00000 160 -1.5055 2.00000 161 4.3381 0.00000 162 4.6265 0.00000 163 4.8374 0.00000 164 5.4486 0.00000 165 5.9906 0.00000 166 6.4204 0.00000 167 6.6916 0.00000 168 6.7887 0.00000 169 6.9523 0.00000 170 6.9568 0.00000 171 7.0542 0.00000 172 7.1133 0.00000 173 7.1873 0.00000 174 7.2814 0.00000 175 7.3322 0.00000 176 7.3660 0.00000 177 7.4097 0.00000 178 7.4519 0.00000 179 7.6211 0.00000 180 7.6939 0.00000 181 7.8373 0.00000 182 7.8569 0.00000 183 7.9522 0.00000 184 7.9593 0.00000 185 8.0481 0.00000 186 8.0768 0.00000 187 8.1418 0.00000 188 8.2722 0.00000 189 8.3156 0.00000 190 8.4192 0.00000 191 8.4657 0.00000 192 8.5264 0.00000 193 8.6140 0.00000 194 8.7431 0.00000 195 8.7791 0.00000 196 8.8235 0.00000 197 8.8719 0.00000 198 8.9659 0.00000 199 9.0500 0.00000 200 9.2038 0.00000 201 9.2747 0.00000 202 9.3177 0.00000 203 9.4049 0.00000 204 9.4677 0.00000 205 9.5180 0.00000 206 9.6541 0.00000 207 9.6916 0.00000 208 9.7651 0.00000 209 9.8484 0.00000 210 9.9198 0.00000 211 10.0374 0.00000 212 10.0839 0.00000 213 10.2154 0.00000 214 10.2608 0.00000 215 10.3131 0.00000 216 10.3668 0.00000 217 10.4941 0.00000 218 10.5211 0.00000 219 10.5763 0.00000 220 10.5878 0.00000 221 10.6451 0.00000 222 10.6775 0.00000 223 10.7770 0.00000 224 10.8614 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1319 2.00000 2 -24.1315 2.00000 3 -24.1303 2.00000 4 -24.1296 2.00000 5 -20.5589 2.00000 6 -20.5588 2.00000 7 -20.4639 2.00000 8 -20.4610 2.00000 9 -20.3098 2.00000 10 -20.2890 2.00000 11 -20.2617 2.00000 12 -20.2380 2.00000 13 -20.2171 2.00000 14 -20.1772 2.00000 15 -20.1522 2.00000 16 -20.1454 2.00000 17 -20.1025 2.00000 18 -20.0748 2.00000 19 -20.0580 2.00000 20 -20.0390 2.00000 21 -20.0186 2.00000 22 -19.9937 2.00000 23 -19.9847 2.00000 24 -19.9607 2.00000 25 -19.9450 2.00000 26 -19.9200 2.00000 27 -19.8910 2.00000 28 -19.8624 2.00000 29 -19.7797 2.00000 30 -19.7738 2.00000 31 -19.7442 2.00000 32 -19.7221 2.00000 33 -19.7114 2.00000 34 -19.6749 2.00000 35 -19.6722 2.00000 36 -19.6487 2.00000 37 -19.5187 2.00000 38 -19.5068 2.00000 39 -19.4940 2.00000 40 -19.4660 2.00000 41 -10.2530 2.00000 42 -10.1983 2.00000 43 -10.1625 2.00000 44 -10.1018 2.00000 45 -8.6786 2.00000 46 -8.6518 2.00000 47 -8.5924 2.00000 48 -8.5300 2.00000 49 -8.5041 2.00000 50 -8.4746 2.00000 51 -8.4617 2.00000 52 -8.3886 2.00000 53 -8.3543 2.00000 54 -8.3103 2.00000 55 -8.2892 2.00000 56 -8.2217 2.00000 57 -8.1963 2.00000 58 -8.1313 2.00000 59 -8.1129 2.00000 60 -8.0782 2.00000 61 -8.0473 2.00000 62 -8.0083 2.00000 63 -7.9507 2.00000 64 -7.9105 2.00000 65 -7.7558 2.00000 66 -7.7162 2.00000 67 -7.6807 2.00000 68 -7.6645 2.00000 69 -7.1891 2.00000 70 -7.1050 2.00000 71 -7.0587 2.00000 72 -7.0346 2.00000 73 -6.9768 2.00000 74 -6.9585 2.00000 75 -6.8041 2.00000 76 -6.7936 2.00000 77 -6.6051 2.00000 78 -6.5815 2.00000 79 -6.5380 2.00000 80 -6.4802 2.00000 81 -6.1282 2.00000 82 -6.1228 2.00000 83 -5.9601 2.00000 84 -5.9429 2.00000 85 -5.3455 2.00000 86 -5.3299 2.00000 87 -5.2091 2.00000 88 -5.1312 2.00000 89 -5.1048 2.00000 90 -5.0610 2.00000 91 -5.0013 2.00000 92 -4.9816 2.00000 93 -4.9492 2.00000 94 -4.9157 2.00000 95 -4.9015 2.00000 96 -4.8179 2.00000 97 -4.7646 2.00000 98 -4.7332 2.00000 99 -4.6733 2.00000 100 -4.6326 2.00000 101 -4.4895 2.00000 102 -4.4311 2.00000 103 -4.3683 2.00000 104 -4.3483 2.00000 105 -3.9106 2.00000 106 -3.8980 2.00000 107 -3.8753 2.00000 108 -3.8468 2.00000 109 -3.8138 2.00000 110 -3.7480 2.00000 111 -3.7420 2.00000 112 -3.6924 2.00000 113 -3.6751 2.00000 114 -3.5596 2.00000 115 -3.5473 2.00000 116 -3.4971 2.00000 117 -3.4704 2.00000 118 -3.4687 2.00000 119 -3.4455 2.00000 120 -3.4302 2.00000 121 -3.3662 2.00000 122 -3.3647 2.00000 123 -3.3219 2.00000 124 -3.3172 2.00000 125 -3.0773 2.00000 126 -3.0749 2.00000 127 -2.8184 2.00000 128 -2.8097 2.00000 129 -2.6438 2.00000 130 -2.6100 2.00000 131 -2.5237 2.00000 132 -2.4960 2.00000 133 -2.4691 2.00000 134 -2.3876 2.00000 135 -2.3772 2.00000 136 -2.3300 2.00000 137 -2.2976 2.00000 138 -2.2896 2.00000 139 -2.2624 2.00000 140 -2.2434 2.00000 141 -2.1547 2.00000 142 -2.1170 2.00000 143 -2.0473 2.00000 144 -2.0214 2.00000 145 -1.9543 2.00000 146 -1.8850 2.00000 147 -1.8204 2.00000 148 -1.7997 2.00000 149 -1.7776 2.00000 150 -1.7705 2.00000 151 -1.7330 2.00000 152 -1.7149 2.00000 153 -1.6994 2.00000 154 -1.6950 2.00000 155 -1.6750 2.00000 156 -1.6633 2.00000 157 -1.6367 2.00000 158 -1.6268 2.00000 159 -1.6119 2.00000 160 -1.5261 2.00000 161 5.0939 0.00000 162 5.2306 0.00000 163 5.5334 0.00000 164 5.8465 0.00000 165 6.3399 0.00000 166 6.4159 0.00000 167 6.5025 0.00000 168 6.6506 0.00000 169 6.7780 0.00000 170 6.8132 0.00000 171 6.9392 0.00000 172 7.0695 0.00000 173 7.1387 0.00000 174 7.2011 0.00000 175 7.2391 0.00000 176 7.3501 0.00000 177 7.4218 0.00000 178 7.4355 0.00000 179 7.4518 0.00000 180 7.5615 0.00000 181 7.6145 0.00000 182 7.6221 0.00000 183 7.7470 0.00000 184 7.7780 0.00000 185 7.8322 0.00000 186 7.8804 0.00000 187 7.9211 0.00000 188 8.0229 0.00000 189 8.1259 0.00000 190 8.2157 0.00000 191 8.2476 0.00000 192 8.3129 0.00000 193 8.4284 0.00000 194 8.5478 0.00000 195 8.6016 0.00000 196 8.6905 0.00000 197 8.7940 0.00000 198 8.8755 0.00000 199 8.9209 0.00000 200 8.9560 0.00000 201 9.2223 0.00000 202 9.2872 0.00000 203 9.3367 0.00000 204 9.5670 0.00000 205 9.6767 0.00000 206 9.7120 0.00000 207 9.7895 0.00000 208 9.8062 0.00000 209 9.9816 0.00000 210 10.0198 0.00000 211 10.1015 0.00000 212 10.1374 0.00000 213 10.2353 0.00000 214 10.3428 0.00000 215 10.3859 0.00000 216 10.4242 0.00000 217 10.5174 0.00000 218 10.5322 0.00000 219 10.6220 0.00000 220 10.6319 0.00000 221 10.7404 0.00000 222 10.8439 0.00000 223 10.8694 0.00000 224 10.9060 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1291 2.00000 2 -24.1284 2.00000 3 -24.1279 2.00000 4 -24.1272 2.00000 5 -20.5371 2.00000 6 -20.5360 2.00000 7 -20.5141 2.00000 8 -20.5130 2.00000 9 -20.2821 2.00000 10 -20.2562 2.00000 11 -20.2350 2.00000 12 -20.2318 2.00000 13 -20.2089 2.00000 14 -20.1932 2.00000 15 -20.1845 2.00000 16 -20.1656 2.00000 17 -20.1249 2.00000 18 -20.1026 2.00000 19 -20.0555 2.00000 20 -20.0368 2.00000 21 -20.0294 2.00000 22 -20.0229 2.00000 23 -20.0106 2.00000 24 -19.9929 2.00000 25 -19.9682 2.00000 26 -19.9207 2.00000 27 -19.8749 2.00000 28 -19.8511 2.00000 29 -19.8104 2.00000 30 -19.7852 2.00000 31 -19.7383 2.00000 32 -19.7132 2.00000 33 -19.6800 2.00000 34 -19.6782 2.00000 35 -19.6467 2.00000 36 -19.6385 2.00000 37 -19.4812 2.00000 38 -19.4762 2.00000 39 -19.4553 2.00000 40 -19.4518 2.00000 41 -10.2890 2.00000 42 -10.2610 2.00000 43 -10.1779 2.00000 44 -10.1456 2.00000 45 -8.6203 2.00000 46 -8.6152 2.00000 47 -8.6070 2.00000 48 -8.5947 2.00000 49 -8.4455 2.00000 50 -8.4321 2.00000 51 -8.3950 2.00000 52 -8.3662 2.00000 53 -8.3289 2.00000 54 -8.3120 2.00000 55 -8.2312 2.00000 56 -8.2265 2.00000 57 -8.1998 2.00000 58 -8.1850 2.00000 59 -8.0776 2.00000 60 -8.0756 2.00000 61 -8.0528 2.00000 62 -7.9648 2.00000 63 -7.8685 2.00000 64 -7.8404 2.00000 65 -7.7098 2.00000 66 -7.6761 2.00000 67 -7.5486 2.00000 68 -7.5410 2.00000 69 -7.2097 2.00000 70 -7.1952 2.00000 71 -7.1768 2.00000 72 -7.1186 2.00000 73 -7.0976 2.00000 74 -7.0465 2.00000 75 -6.8652 2.00000 76 -6.8544 2.00000 77 -6.5263 2.00000 78 -6.5024 2.00000 79 -6.4169 2.00000 80 -6.4046 2.00000 81 -6.1197 2.00000 82 -6.0968 2.00000 83 -5.9526 2.00000 84 -5.9523 2.00000 85 -5.3247 2.00000 86 -5.3041 2.00000 87 -5.2138 2.00000 88 -5.2120 2.00000 89 -5.1345 2.00000 90 -5.1149 2.00000 91 -5.0946 2.00000 92 -5.0152 2.00000 93 -4.9941 2.00000 94 -4.9937 2.00000 95 -4.9535 2.00000 96 -4.9027 2.00000 97 -4.8869 2.00000 98 -4.7888 2.00000 99 -4.7303 2.00000 100 -4.6831 2.00000 101 -4.5440 2.00000 102 -4.3663 2.00000 103 -4.3586 2.00000 104 -4.2812 2.00000 105 -3.9783 2.00000 106 -3.9271 2.00000 107 -3.8966 2.00000 108 -3.8402 2.00000 109 -3.7706 2.00000 110 -3.7345 2.00000 111 -3.6850 2.00000 112 -3.6688 2.00000 113 -3.5661 2.00000 114 -3.5466 2.00000 115 -3.5033 2.00000 116 -3.4864 2.00000 117 -3.4840 2.00000 118 -3.4768 2.00000 119 -3.4611 2.00000 120 -3.4607 2.00000 121 -3.3586 2.00000 122 -3.3383 2.00000 123 -3.3260 2.00000 124 -3.3118 2.00000 125 -3.0575 2.00000 126 -3.0540 2.00000 127 -2.7613 2.00000 128 -2.7571 2.00000 129 -2.5800 2.00000 130 -2.5563 2.00000 131 -2.5365 2.00000 132 -2.5034 2.00000 133 -2.4869 2.00000 134 -2.4149 2.00000 135 -2.4125 2.00000 136 -2.3447 2.00000 137 -2.3023 2.00000 138 -2.2897 2.00000 139 -2.2766 2.00000 140 -2.2624 2.00000 141 -2.1992 2.00000 142 -2.1916 2.00000 143 -2.0484 2.00000 144 -2.0008 2.00000 145 -1.9597 2.00000 146 -1.9121 2.00000 147 -1.8234 2.00000 148 -1.8061 2.00000 149 -1.7907 2.00000 150 -1.7440 2.00000 151 -1.7404 2.00000 152 -1.7138 2.00000 153 -1.7129 2.00000 154 -1.6795 2.00000 155 -1.6708 2.00000 156 -1.6643 2.00000 157 -1.6384 2.00000 158 -1.6096 2.00000 159 -1.5885 2.00000 160 -1.5777 2.00000 161 5.8673 0.00000 162 5.8743 0.00000 163 6.0321 0.00000 164 6.0630 0.00000 165 6.2432 0.00000 166 6.2996 0.00000 167 6.3842 0.00000 168 6.6041 0.00000 169 6.6328 0.00000 170 6.7916 0.00000 171 6.8798 0.00000 172 6.9378 0.00000 173 7.0474 0.00000 174 7.1132 0.00000 175 7.1885 0.00000 176 7.2468 0.00000 177 7.3298 0.00000 178 7.4378 0.00000 179 7.4422 0.00000 180 7.4665 0.00000 181 7.4919 0.00000 182 7.5458 0.00000 183 7.6135 0.00000 184 7.6940 0.00000 185 7.7944 0.00000 186 7.7963 0.00000 187 7.8219 0.00000 188 7.8524 0.00000 189 7.8971 0.00000 190 8.0173 0.00000 191 8.0648 0.00000 192 8.2272 0.00000 193 8.2361 0.00000 194 8.4584 0.00000 195 8.5189 0.00000 196 8.5393 0.00000 197 8.5988 0.00000 198 8.7082 0.00000 199 8.8005 0.00000 200 8.9193 0.00000 201 8.9639 0.00000 202 9.2981 0.00000 203 9.3143 0.00000 204 9.5788 0.00000 205 9.6752 0.00000 206 9.7184 0.00000 207 10.0030 0.00000 208 10.0044 0.00000 209 10.0358 0.00000 210 10.0656 0.00000 211 10.1217 0.00000 212 10.1860 0.00000 213 10.3136 0.00000 214 10.3605 0.00000 215 10.4873 0.00000 216 10.5253 0.00000 217 10.6540 0.00000 218 10.7515 0.00000 219 10.7724 0.00000 220 10.8548 0.00000 221 10.8624 0.00000 222 10.9571 0.00000 223 11.0087 0.00000 224 11.1556 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1321 2.00000 2 -24.1315 2.00000 3 -24.1307 2.00000 4 -24.1295 2.00000 5 -20.5589 2.00000 6 -20.5573 2.00000 7 -20.4639 2.00000 8 -20.4559 2.00000 9 -20.3148 2.00000 10 -20.3029 2.00000 11 -20.2876 2.00000 12 -20.2590 2.00000 13 -20.2278 2.00000 14 -20.1799 2.00000 15 -20.1450 2.00000 16 -20.1294 2.00000 17 -20.1123 2.00000 18 -20.0870 2.00000 19 -20.0558 2.00000 20 -20.0388 2.00000 21 -20.0186 2.00000 22 -20.0122 2.00000 23 -19.9803 2.00000 24 -19.9497 2.00000 25 -19.9216 2.00000 26 -19.9066 2.00000 27 -19.8703 2.00000 28 -19.8467 2.00000 29 -19.7809 2.00000 30 -19.7533 2.00000 31 -19.7445 2.00000 32 -19.7259 2.00000 33 -19.7046 2.00000 34 -19.6910 2.00000 35 -19.6689 2.00000 36 -19.6506 2.00000 37 -19.5270 2.00000 38 -19.5137 2.00000 39 -19.4798 2.00000 40 -19.4602 2.00000 41 -10.2845 2.00000 42 -10.2175 2.00000 43 -10.2009 2.00000 44 -10.1255 2.00000 45 -8.6975 2.00000 46 -8.6563 2.00000 47 -8.6145 2.00000 48 -8.5218 2.00000 49 -8.4953 2.00000 50 -8.4571 2.00000 51 -8.4162 2.00000 52 -8.3778 2.00000 53 -8.3541 2.00000 54 -8.3165 2.00000 55 -8.3021 2.00000 56 -8.2152 2.00000 57 -8.1898 2.00000 58 -8.1657 2.00000 59 -8.1176 2.00000 60 -8.0765 2.00000 61 -8.0677 2.00000 62 -8.0298 2.00000 63 -7.9870 2.00000 64 -7.9684 2.00000 65 -7.8156 2.00000 66 -7.7924 2.00000 67 -7.6521 2.00000 68 -7.5777 2.00000 69 -7.1306 2.00000 70 -7.0657 2.00000 71 -6.9936 2.00000 72 -6.9214 2.00000 73 -6.9024 2.00000 74 -6.8705 2.00000 75 -6.8398 2.00000 76 -6.7481 2.00000 77 -6.6532 2.00000 78 -6.5661 2.00000 79 -6.5211 2.00000 80 -6.4453 2.00000 81 -6.1837 2.00000 82 -6.1798 2.00000 83 -5.9832 2.00000 84 -5.9731 2.00000 85 -5.3852 2.00000 86 -5.3630 2.00000 87 -5.2546 2.00000 88 -5.1329 2.00000 89 -5.0836 2.00000 90 -5.0450 2.00000 91 -4.9909 2.00000 92 -4.9685 2.00000 93 -4.9047 2.00000 94 -4.8478 2.00000 95 -4.7956 2.00000 96 -4.7779 2.00000 97 -4.7203 2.00000 98 -4.6647 2.00000 99 -4.6247 2.00000 100 -4.5891 2.00000 101 -4.4577 2.00000 102 -4.4522 2.00000 103 -4.4182 2.00000 104 -4.3684 2.00000 105 -3.9747 2.00000 106 -3.9655 2.00000 107 -3.9083 2.00000 108 -3.8796 2.00000 109 -3.8238 2.00000 110 -3.8020 2.00000 111 -3.7721 2.00000 112 -3.7557 2.00000 113 -3.7057 2.00000 114 -3.5699 2.00000 115 -3.5552 2.00000 116 -3.5040 2.00000 117 -3.4912 2.00000 118 -3.4791 2.00000 119 -3.4374 2.00000 120 -3.4200 2.00000 121 -3.3774 2.00000 122 -3.3544 2.00000 123 -3.3278 2.00000 124 -3.3218 2.00000 125 -3.0908 2.00000 126 -3.0810 2.00000 127 -2.8031 2.00000 128 -2.7954 2.00000 129 -2.6830 2.00000 130 -2.5882 2.00000 131 -2.5548 2.00000 132 -2.5056 2.00000 133 -2.4836 2.00000 134 -2.3636 2.00000 135 -2.3430 2.00000 136 -2.3195 2.00000 137 -2.2947 2.00000 138 -2.2894 2.00000 139 -2.2600 2.00000 140 -2.2094 2.00000 141 -2.1836 2.00000 142 -2.1309 2.00000 143 -2.0416 2.00000 144 -2.0225 2.00000 145 -1.9596 2.00000 146 -1.8946 2.00000 147 -1.8283 2.00000 148 -1.8190 2.00000 149 -1.7836 2.00000 150 -1.7743 2.00000 151 -1.7427 2.00000 152 -1.7175 2.00000 153 -1.7169 2.00000 154 -1.6953 2.00000 155 -1.6874 2.00000 156 -1.6577 2.00000 157 -1.6241 2.00000 158 -1.6133 2.00000 159 -1.6008 2.00000 160 -1.4909 2.00000 161 5.3390 0.00000 162 5.4707 0.00000 163 5.7045 0.00000 164 5.9892 0.00000 165 6.0508 0.00000 166 6.1879 0.00000 167 6.3038 0.00000 168 6.5523 0.00000 169 6.7016 0.00000 170 6.7615 0.00000 171 6.8043 0.00000 172 7.0951 0.00000 173 7.1477 0.00000 174 7.2150 0.00000 175 7.3228 0.00000 176 7.3393 0.00000 177 7.3915 0.00000 178 7.4473 0.00000 179 7.4718 0.00000 180 7.5431 0.00000 181 7.5739 0.00000 182 7.6631 0.00000 183 7.7096 0.00000 184 7.7746 0.00000 185 7.8398 0.00000 186 7.9178 0.00000 187 7.9912 0.00000 188 8.0218 0.00000 189 8.1074 0.00000 190 8.2083 0.00000 191 8.2520 0.00000 192 8.3995 0.00000 193 8.4957 0.00000 194 8.5921 0.00000 195 8.7014 0.00000 196 8.7963 0.00000 197 8.8396 0.00000 198 9.0007 0.00000 199 9.0460 0.00000 200 9.1436 0.00000 201 9.3023 0.00000 202 9.4081 0.00000 203 9.4469 0.00000 204 9.5090 0.00000 205 9.5587 0.00000 206 9.6738 0.00000 207 9.7453 0.00000 208 9.8605 0.00000 209 9.8991 0.00000 210 10.0087 0.00000 211 10.0526 0.00000 212 10.0590 0.00000 213 10.1535 0.00000 214 10.2853 0.00000 215 10.4315 0.00000 216 10.4466 0.00000 217 10.5188 0.00000 218 10.5767 0.00000 219 10.5823 0.00000 220 10.6234 0.00000 221 10.6748 0.00000 222 10.7856 0.00000 223 10.8533 0.00000 224 10.9139 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.992 9.582 -0.000 -0.000 0.000 -0.000 -0.000 0.000 9.582 30.497 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 7.066 0.001 -0.000 10.433 0.001 -0.001 -0.000 -0.000 0.001 7.066 0.001 0.001 10.433 0.001 0.000 0.000 -0.000 0.001 7.066 -0.001 0.001 10.434 -0.000 -0.000 10.433 0.001 -0.001 14.545 0.002 -0.001 -0.000 -0.000 0.001 10.433 0.001 0.002 14.545 0.001 0.000 0.000 -0.001 0.001 10.434 -0.001 0.001 14.547 -0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 0.902 -0.046 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.002 0.007 -0.004 -0.046 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.110 -0.001 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.109 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.002 0.105 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.011 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011 0.046 -0.013 0.004 0.001 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.013 0.019 0.005 -0.012 0.007 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.014 -0.015 -0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.012 -0.015 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2853068 Edisp (eV): -5.81667 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.18139 462.18139 462.18139 Ewald -3681.00436 -3123.23457 -3787.73107 0.00000 -0.00000 993.17826 Hartree 2572.73288 2813.65460 2562.00904 -0.00002 0.00001 410.10334 E(xc) -1474.47627 -1471.93020 -1475.01579 0.00024 0.00004 3.51496 Local -3394.75380 -4115.50265 -3305.83395 0.00312 -0.00005 -1250.87426 n-local -851.05633 -853.22246 -853.77718 -0.00072 0.00024 3.65684 augment 214.82939 210.12896 216.65031 -0.00208 -0.00038 -9.76848 Kinetic 6158.95796 6087.19733 6189.26104 -0.00024 0.00012 -149.57723 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.03799 -7.87481 -8.22370 0.00000 0.00000 0.24726 ------------------------------------------------------------------------------------- Total -0.62713 1.39760 -0.47991 0.00000 0.00000 0.48070 in kB -1.17608 2.62096 -0.89999 0.00000 0.00000 0.90147 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.34 direct lattice vectors reciprocal lattice vectors 9.971100083 0.000000000 -0.044607038 0.100361319 -0.139505012 0.015978463 4.985550042 3.584100616 -0.022303519 0.000000000 0.279010024 0.000000000 -3.808787585 0.000000000 23.923135737 0.000187134 0.000000000 0.041830334 length of vectors 9.971199861 6.140194125 24.224435729 0.172595927 0.279010024 0.041830752 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.110E-12 0.992E-13 -.363E-13 0.212E-12 -.103E-12 -.145E-12 0.414E-24 0.000E+00 0.000E+00 0.453E-12 -.256E-12 0.172E-12 -.539E-14 -.404E-13 0.449E-13 0.549E-13 0.113E-12 0.449E-13 -.414E-24 0.000E+00 0.000E+00 0.392E-12 0.558E-12 -.212E-12 0.105E-05 -.142E+01 0.555E-05 0.446E-11 0.104E+01 -.115E-11 -.102E-16 0.322E+00 -.244E-18 0.412E-07 -.112E-02 -.242E-06 -.105E-05 0.142E+01 -.555E-05 -.445E-11 -.104E+01 0.119E-11 0.170E-16 -.322E+00 0.266E-18 -.412E-07 0.112E-02 0.242E-06 -.100E+02 -.245E+01 -.252E+02 0.107E+02 0.225E+01 0.255E+02 -.653E+00 0.209E+00 -.265E+00 -.127E-01 -.153E-01 0.163E-01 0.100E+02 -.245E+01 0.252E+02 -.107E+02 0.225E+01 -.255E+02 0.653E+00 0.209E+00 0.265E+00 0.127E-01 -.153E-01 -.164E-01 0.100E+02 0.245E+01 0.252E+02 -.107E+02 -.225E+01 -.255E+02 0.653E+00 -.209E+00 0.265E+00 0.127E-01 0.153E-01 -.163E-01 -.100E+02 0.245E+01 -.252E+02 0.107E+02 -.225E+01 0.255E+02 -.653E+00 -.209E+00 -.265E+00 -.127E-01 0.153E-01 0.164E-01 0.139E+03 -.155E+03 -.607E+02 -.167E+03 0.184E+03 0.700E+02 0.282E+02 -.290E+02 -.928E+01 0.220E-01 0.310E-01 -.148E-01 -.139E+03 -.155E+03 0.607E+02 0.167E+03 0.184E+03 -.700E+02 -.282E+02 -.290E+02 0.928E+01 -.220E-01 0.310E-01 0.148E-01 -.139E+03 0.155E+03 0.607E+02 0.167E+03 -.184E+03 -.700E+02 -.282E+02 0.290E+02 0.928E+01 -.220E-01 -.310E-01 0.148E-01 0.139E+03 0.155E+03 -.607E+02 -.167E+03 -.184E+03 0.700E+02 0.282E+02 0.290E+02 -.928E+01 0.220E-01 -.310E-01 -.148E-01 -.157E+03 0.437E+01 -.172E+03 0.187E+03 -.513E+01 0.203E+03 -.298E+02 0.822E+00 -.311E+02 -.700E-02 -.390E-01 0.230E-01 0.157E+03 0.437E+01 0.172E+03 -.187E+03 -.513E+01 -.203E+03 0.298E+02 0.822E+00 0.311E+02 0.700E-02 -.390E-01 -.230E-01 0.157E+03 -.437E+01 0.172E+03 -.187E+03 0.513E+01 -.203E+03 0.298E+02 -.822E+00 0.311E+02 0.700E-02 0.390E-01 -.230E-01 -.157E+03 -.437E+01 -.172E+03 0.187E+03 0.513E+01 0.203E+03 -.298E+02 -.822E+00 -.311E+02 -.700E-02 0.390E-01 0.230E-01 -.110E+03 -.618E+02 0.200E+03 0.127E+03 0.709E+02 -.238E+03 -.169E+02 -.918E+01 0.379E+02 0.161E-01 0.333E-01 -.439E-01 0.110E+03 -.618E+02 -.200E+03 -.127E+03 0.709E+02 0.238E+03 0.169E+02 -.918E+01 -.379E+02 -.161E-01 0.333E-01 0.439E-01 0.110E+03 0.618E+02 -.200E+03 -.127E+03 -.709E+02 0.238E+03 0.169E+02 0.918E+01 -.379E+02 -.161E-01 -.333E-01 0.439E-01 -.110E+03 0.618E+02 0.200E+03 0.127E+03 -.709E+02 -.238E+03 -.169E+02 0.918E+01 0.379E+02 0.161E-01 -.333E-01 -.439E-01 0.979E+02 0.210E+03 -.163E+02 -.118E+03 -.247E+03 0.150E+02 0.198E+02 0.374E+02 0.135E+01 0.116E-01 -.267E-02 0.130E-01 -.979E+02 0.210E+03 0.163E+02 0.118E+03 -.247E+03 -.150E+02 -.198E+02 0.374E+02 -.135E+01 -.116E-01 -.267E-02 -.130E-01 -.979E+02 -.210E+03 0.163E+02 0.118E+03 0.247E+03 -.150E+02 -.198E+02 -.374E+02 -.135E+01 -.116E-01 0.267E-02 -.130E-01 0.979E+02 -.210E+03 -.163E+02 -.118E+03 0.247E+03 0.150E+02 0.198E+02 -.374E+02 0.135E+01 0.116E-01 0.267E-02 0.130E-01 -.333E+02 -.252E+02 0.443E+02 0.401E+02 0.142E+02 -.774E+02 -.678E+01 0.110E+02 0.331E+02 0.531E-02 -.300E-02 -.160E-01 0.333E+02 -.252E+02 -.443E+02 -.401E+02 0.142E+02 0.774E+02 0.678E+01 0.110E+02 -.331E+02 -.531E-02 -.300E-02 0.160E-01 0.333E+02 0.252E+02 -.443E+02 -.401E+02 -.142E+02 0.774E+02 0.678E+01 -.110E+02 -.331E+02 -.531E-02 0.300E-02 0.160E-01 -.333E+02 0.252E+02 0.443E+02 0.401E+02 -.142E+02 -.774E+02 -.678E+01 -.110E+02 0.331E+02 0.531E-02 0.300E-02 -.160E-01 0.436E+02 -.326E+02 -.444E+01 -.563E+02 0.642E+02 -.470E+01 0.126E+02 -.317E+02 0.915E+01 0.569E-02 0.220E-02 -.264E-01 -.436E+02 -.326E+02 0.444E+01 0.563E+02 0.642E+02 0.470E+01 -.126E+02 -.317E+02 -.915E+01 -.569E-02 0.221E-02 0.264E-01 -.436E+02 0.326E+02 0.444E+01 0.563E+02 -.642E+02 0.470E+01 -.126E+02 0.317E+02 -.915E+01 -.569E-02 -.220E-02 0.264E-01 0.436E+02 0.326E+02 -.444E+01 -.563E+02 -.642E+02 -.470E+01 0.126E+02 0.317E+02 0.915E+01 0.569E-02 -.221E-02 -.264E-01 -.815E+01 0.506E+02 -.261E+02 0.386E+02 -.662E+02 0.234E+02 -.305E+02 0.156E+02 0.254E+01 -.290E-02 -.326E-02 0.643E-01 0.815E+01 0.506E+02 0.261E+02 -.386E+02 -.662E+02 -.234E+02 0.305E+02 0.156E+02 -.254E+01 0.290E-02 -.326E-02 -.643E-01 0.815E+01 -.506E+02 0.261E+02 -.386E+02 0.662E+02 -.234E+02 0.305E+02 -.156E+02 -.254E+01 0.290E-02 0.326E-02 -.643E-01 -.815E+01 -.506E+02 -.261E+02 0.386E+02 0.662E+02 0.234E+02 -.305E+02 -.156E+02 0.254E+01 -.290E-02 0.326E-02 0.643E-01 -.116E+01 0.491E+01 0.535E+02 0.543E+01 -.148E+02 -.874E+02 -.439E+01 0.989E+01 0.339E+02 0.411E-01 0.102E-01 -.960E-02 0.116E+01 0.491E+01 -.535E+02 -.543E+01 -.148E+02 0.874E+02 0.439E+01 0.989E+01 -.339E+02 -.411E-01 0.102E-01 0.960E-02 0.116E+01 -.491E+01 -.535E+02 -.543E+01 0.148E+02 0.874E+02 0.439E+01 -.989E+01 -.339E+02 -.411E-01 -.102E-01 0.960E-02 -.116E+01 -.491E+01 0.535E+02 0.543E+01 0.148E+02 -.874E+02 -.439E+01 -.989E+01 0.339E+02 0.411E-01 -.102E-01 -.960E-02 0.102E+01 -.266E+02 -.251E+01 0.133E+02 0.573E+02 0.469E+01 -.144E+02 -.307E+02 -.222E+01 0.590E-01 -.720E-02 0.192E-01 -.102E+01 -.266E+02 0.251E+01 -.133E+02 0.573E+02 -.469E+01 0.144E+02 -.307E+02 0.222E+01 -.590E-01 -.721E-02 -.192E-01 -.102E+01 0.266E+02 0.251E+01 -.133E+02 -.573E+02 -.469E+01 0.144E+02 0.307E+02 0.222E+01 -.590E-01 0.720E-02 -.192E-01 0.102E+01 0.266E+02 -.251E+01 0.133E+02 -.573E+02 0.469E+01 -.144E+02 0.307E+02 -.222E+01 0.590E-01 0.721E-02 0.192E-01 0.108E+02 -.789E+01 -.201E+02 -.957E+01 0.977E+01 0.538E+02 -.120E+01 -.178E+01 -.338E+02 0.991E-02 -.321E-01 0.244E-02 -.108E+02 -.789E+01 0.201E+02 0.957E+01 0.977E+01 -.538E+02 0.120E+01 -.178E+01 0.338E+02 -.991E-02 -.321E-01 -.244E-02 -.108E+02 0.789E+01 0.201E+02 0.957E+01 -.977E+01 -.538E+02 0.120E+01 0.178E+01 0.338E+02 -.991E-02 0.321E-01 -.244E-02 0.108E+02 0.789E+01 -.201E+02 -.957E+01 -.977E+01 0.538E+02 -.120E+01 0.178E+01 -.338E+02 0.991E-02 0.321E-01 0.244E-02 -.294E+02 0.188E+01 -.464E+02 0.337E+02 -.382E+01 0.526E+02 -.426E+01 0.197E+01 -.627E+01 0.182E-02 -.146E-03 -.137E-02 0.294E+02 0.188E+01 0.464E+02 -.337E+02 -.382E+01 -.526E+02 0.426E+01 0.197E+01 0.627E+01 -.182E-02 -.146E-03 0.137E-02 0.294E+02 -.188E+01 0.464E+02 -.337E+02 0.382E+01 -.526E+02 0.426E+01 -.197E+01 0.627E+01 -.182E-02 0.146E-03 0.137E-02 -.294E+02 -.188E+01 -.464E+02 0.337E+02 0.382E+01 0.526E+02 -.426E+01 -.197E+01 -.627E+01 0.182E-02 0.146E-03 -.137E-02 0.233E+02 -.466E+02 -.841E+01 -.282E+02 0.525E+02 0.101E+02 0.486E+01 -.586E+01 -.165E+01 0.294E-02 0.230E-03 -.325E-02 -.233E+02 -.466E+02 0.841E+01 0.282E+02 0.525E+02 -.101E+02 -.486E+01 -.586E+01 0.165E+01 -.294E-02 0.230E-03 0.325E-02 -.233E+02 0.466E+02 0.841E+01 0.282E+02 -.525E+02 -.101E+02 -.486E+01 0.586E+01 0.165E+01 -.294E-02 -.230E-03 0.325E-02 0.233E+02 0.466E+02 -.841E+01 -.282E+02 -.525E+02 0.101E+02 0.486E+01 0.586E+01 -.165E+01 0.294E-02 -.230E-03 -.325E-02 0.273E+02 0.441E+02 0.801E+01 -.313E+02 -.506E+02 -.853E+01 0.395E+01 0.659E+01 0.534E+00 0.120E-02 -.396E-03 -.202E-02 -.273E+02 0.441E+02 -.801E+01 0.313E+02 -.506E+02 0.853E+01 -.395E+01 0.659E+01 -.534E+00 -.120E-02 -.395E-03 0.202E-02 -.273E+02 -.441E+02 -.801E+01 0.313E+02 0.506E+02 0.853E+01 -.395E+01 -.659E+01 -.534E+00 -.120E-02 0.396E-03 0.202E-02 0.273E+02 -.441E+02 0.801E+01 -.313E+02 0.506E+02 -.853E+01 0.395E+01 -.659E+01 0.534E+00 0.120E-02 0.395E-03 -.202E-02 -.371E+02 0.171E+02 -.337E+02 0.437E+02 -.185E+02 0.379E+02 -.656E+01 0.134E+01 -.416E+01 -.279E-04 -.244E-03 -.160E-02 0.371E+02 0.171E+02 0.337E+02 -.437E+02 -.185E+02 -.379E+02 0.656E+01 0.134E+01 0.416E+01 0.278E-04 -.244E-03 0.160E-02 0.371E+02 -.171E+02 0.337E+02 -.437E+02 0.185E+02 -.379E+02 0.656E+01 -.134E+01 0.416E+01 0.279E-04 0.244E-03 0.160E-02 -.371E+02 -.171E+02 -.337E+02 0.437E+02 0.185E+02 0.379E+02 -.656E+01 -.134E+01 -.416E+01 -.278E-04 0.244E-03 -.160E-02 0.215E+02 -.252E+02 -.445E+02 -.235E+02 0.300E+02 0.506E+02 0.203E+01 -.483E+01 -.614E+01 0.118E-02 -.139E-02 0.234E-03 -.215E+02 -.252E+02 0.445E+02 0.235E+02 0.300E+02 -.506E+02 -.203E+01 -.483E+01 0.614E+01 -.118E-02 -.139E-02 -.234E-03 -.215E+02 0.252E+02 0.445E+02 0.235E+02 -.300E+02 -.506E+02 -.203E+01 0.483E+01 0.614E+01 -.118E-02 0.139E-02 -.234E-03 0.215E+02 0.252E+02 -.445E+02 -.235E+02 -.300E+02 0.506E+02 0.203E+01 0.483E+01 -.614E+01 0.118E-02 0.139E-02 0.234E-03 0.541E+02 0.171E+02 0.259E+02 -.602E+02 -.185E+02 -.308E+02 0.619E+01 0.144E+01 0.498E+01 -.996E-03 -.823E-03 0.210E-02 -.541E+02 0.171E+02 -.259E+02 0.602E+02 -.185E+02 0.308E+02 -.619E+01 0.144E+01 -.498E+01 0.996E-03 -.823E-03 -.210E-02 -.541E+02 -.171E+02 -.259E+02 0.602E+02 0.185E+02 0.308E+02 -.619E+01 -.144E+01 -.498E+01 0.996E-03 0.823E-03 -.210E-02 0.541E+02 -.171E+02 0.259E+02 -.602E+02 0.185E+02 -.308E+02 0.619E+01 -.144E+01 0.498E+01 -.996E-03 0.823E-03 0.210E-02 0.346E+02 0.255E+02 -.367E+02 -.396E+02 -.283E+02 0.420E+02 0.502E+01 0.282E+01 -.532E+01 0.367E-02 -.737E-03 -.267E-02 -.346E+02 0.255E+02 0.367E+02 0.396E+02 -.283E+02 -.420E+02 -.502E+01 0.282E+01 0.532E+01 -.367E-02 -.737E-03 0.267E-02 -.346E+02 -.255E+02 0.367E+02 0.396E+02 0.283E+02 -.420E+02 -.502E+01 -.282E+01 0.532E+01 -.367E-02 0.737E-03 0.267E-02 0.346E+02 -.255E+02 -.367E+02 -.396E+02 0.283E+02 0.420E+02 0.502E+01 -.282E+01 -.532E+01 0.367E-02 0.737E-03 -.267E-02 -.200E+02 -.444E+02 -.151E+02 0.233E+02 0.504E+02 0.183E+02 -.324E+01 -.600E+01 -.311E+01 0.166E-02 0.533E-04 -.124E-02 0.200E+02 -.444E+02 0.151E+02 -.233E+02 0.504E+02 -.183E+02 0.324E+01 -.600E+01 0.311E+01 -.166E-02 0.534E-04 0.124E-02 0.200E+02 0.444E+02 0.151E+02 -.233E+02 -.504E+02 -.183E+02 0.324E+01 0.600E+01 0.311E+01 -.166E-02 -.533E-04 0.124E-02 -.200E+02 0.444E+02 -.151E+02 0.233E+02 -.504E+02 0.183E+02 -.324E+01 0.600E+01 -.311E+01 0.166E-02 -.534E-04 -.124E-02 -.137E+02 0.465E+02 -.223E+02 0.164E+02 -.527E+02 0.259E+02 -.280E+01 0.627E+01 -.361E+01 0.253E-02 0.138E-02 -.134E-02 0.137E+02 0.465E+02 0.223E+02 -.164E+02 -.527E+02 -.259E+02 0.280E+01 0.627E+01 0.361E+01 -.253E-02 0.138E-02 0.134E-02 0.137E+02 -.465E+02 0.223E+02 -.164E+02 0.527E+02 -.259E+02 0.280E+01 -.627E+01 0.361E+01 -.253E-02 -.138E-02 0.134E-02 -.137E+02 -.465E+02 -.223E+02 0.164E+02 0.527E+02 0.259E+02 -.280E+01 -.627E+01 -.361E+01 0.253E-02 -.138E-02 -.134E-02 0.579E+02 0.134E+02 0.230E+02 -.652E+02 -.151E+02 -.263E+02 0.717E+01 0.167E+01 0.324E+01 0.181E-02 -.105E-02 -.462E-03 -.579E+02 0.134E+02 -.230E+02 0.652E+02 -.151E+02 0.263E+02 -.717E+01 0.167E+01 -.324E+01 -.181E-02 -.105E-02 0.461E-03 -.579E+02 -.134E+02 -.230E+02 0.652E+02 0.151E+02 0.263E+02 -.717E+01 -.167E+01 -.324E+01 -.181E-02 0.105E-02 0.462E-03 0.579E+02 -.134E+02 0.230E+02 -.652E+02 0.151E+02 -.263E+02 0.717E+01 -.167E+01 0.324E+01 0.181E-02 0.105E-02 -.461E-03 0.731E+01 0.409E+02 0.362E+02 -.832E+01 -.476E+02 -.404E+02 0.101E+01 0.676E+01 0.410E+01 0.116E-02 -.259E-03 0.176E-02 -.731E+01 0.409E+02 -.362E+02 0.832E+01 -.476E+02 0.404E+02 -.101E+01 0.676E+01 -.410E+01 -.116E-02 -.259E-03 -.176E-02 -.731E+01 -.409E+02 -.362E+02 0.832E+01 0.476E+02 0.404E+02 -.101E+01 -.676E+01 -.410E+01 -.116E-02 0.259E-03 -.176E-02 0.731E+01 -.409E+02 0.362E+02 -.832E+01 0.476E+02 -.404E+02 0.101E+01 -.676E+01 0.410E+01 0.116E-02 0.259E-03 0.176E-02 0.507E+01 -.391E+02 0.370E+02 -.557E+01 0.454E+02 -.416E+02 0.507E+00 -.635E+01 0.460E+01 0.127E-03 -.117E-04 -.461E-03 -.507E+01 -.391E+02 -.370E+02 0.557E+01 0.454E+02 0.416E+02 -.507E+00 -.635E+01 -.460E+01 -.127E-03 -.119E-04 0.460E-03 -.507E+01 0.391E+02 -.370E+02 0.557E+01 -.454E+02 0.416E+02 -.507E+00 0.635E+01 -.460E+01 -.127E-03 0.117E-04 0.461E-03 0.507E+01 0.391E+02 0.370E+02 -.557E+01 -.454E+02 -.416E+02 0.507E+00 0.635E+01 0.460E+01 0.127E-03 0.119E-04 -.460E-03 ----------------------------------------------------------------------------------------------- 0.986E-10 0.263E-12 -.729E-10 0.211E-12 0.242E-12 -.782E-13 -.955E-14 0.107E-13 -.266E-14 -.152E-10 0.544E-11 0.284E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.90439 0.00000 11.96157 0.000000 0.000000 0.000000 4.03335 3.16215 5.95848 -0.000000 -0.064497 0.000000 7.11451 0.42195 17.89774 0.000000 0.064497 0.000000 8.20195 3.20277 2.90739 0.006505 -0.008609 0.006502 9.83586 3.20277 8.96497 -0.006505 -0.008609 -0.006502 2.94591 0.38133 20.94884 -0.006505 0.008609 -0.006502 1.31200 0.38133 14.89126 0.006505 0.008609 0.006502 2.21450 0.68265 3.24228 -0.063558 0.061155 0.021891 5.85220 0.68265 8.67468 0.063558 0.061155 -0.021891 8.93336 2.90145 20.61394 0.063558 -0.061155 -0.021891 5.29566 2.90145 15.18155 -0.063558 -0.061155 0.021891 9.22788 3.15281 3.97332 0.059771 0.021819 0.042439 8.80993 3.15281 7.89903 -0.059771 0.021819 -0.042439 1.91999 0.43129 19.88290 -0.059771 -0.021819 -0.042439 2.33793 0.43129 15.95719 0.059771 -0.021819 0.042439 8.83928 3.52060 1.58814 0.016275 0.000217 -0.040127 9.19853 3.52060 10.28421 -0.016275 0.000217 0.040127 2.30859 0.06350 22.26808 -0.016275 -0.000217 0.040127 1.94933 0.06350 13.57201 0.016275 -0.000217 -0.040127 7.51517 1.88281 2.79066 -0.022389 -0.077832 -0.009885 10.52263 1.88281 9.08169 0.022389 -0.077832 0.009885 3.63269 1.70129 21.06556 0.022389 0.077832 0.009885 0.62523 1.70129 14.77453 -0.022389 0.077832 -0.009885 10.70114 1.58511 1.06117 0.017159 -0.034822 0.026458 7.33667 1.58511 10.81118 -0.017159 -0.034822 -0.026458 0.44672 1.99899 22.79505 -0.017159 0.034822 -0.026458 3.81120 1.99899 13.04504 0.017159 0.034822 0.026458 5.08430 2.35036 1.63359 -0.042464 -0.036779 -0.008130 2.98241 2.35036 10.28337 0.042464 -0.036779 0.008130 6.06356 1.23374 22.22264 0.042464 0.036779 0.008130 8.16546 1.23374 13.57285 -0.042464 0.036779 -0.008130 8.00063 0.38943 0.47508 -0.033758 -0.046280 -0.099599 0.06608 0.38943 11.44188 0.033758 -0.046280 0.099599 -1.83832 -0.38943 23.40345 0.033758 0.046280 0.099599 6.09624 -0.38943 12.43665 -0.033758 0.046280 -0.099599 7.71946 1.06920 6.67142 -0.065882 -0.035632 -0.043827 10.31834 1.06920 5.20094 0.065882 -0.035632 0.043827 3.42840 2.51491 17.18481 0.065882 0.035632 0.043827 0.82952 2.51491 18.65529 -0.065882 0.035632 -0.043827 2.73500 1.75755 6.74176 -0.004964 -0.012619 -0.018378 5.33170 1.75755 5.17520 0.004964 -0.012619 0.018378 8.41286 1.82655 17.11446 0.004964 0.012619 0.018378 5.81616 1.82655 18.68103 -0.004964 0.012619 -0.018378 12.81869 3.16494 4.23168 0.000633 0.060741 -0.034160 5.21912 3.16494 7.64067 -0.000633 0.060741 0.034160 -1.67083 0.41916 19.62454 -0.000633 -0.060741 0.034160 5.92875 0.41916 16.21555 0.000633 -0.060741 -0.034160 1.25278 1.34809 1.90998 -0.018371 0.005317 -0.057565 6.81393 1.34809 10.00698 0.018371 0.005317 0.057565 -0.07602 2.23601 21.99085 0.018371 -0.005317 0.057565 4.33394 2.23601 13.84925 -0.018371 -0.005317 -0.057565 10.08699 2.32226 1.29643 -0.020680 0.021800 -0.029644 7.95082 2.32226 10.57593 0.020680 0.021800 0.029644 1.06087 1.26184 22.55980 0.020680 -0.021800 0.029644 3.19705 1.26184 13.28030 -0.020680 -0.021800 -0.029644 4.59377 1.49159 1.57574 -0.008071 0.053182 -0.013486 3.47293 1.49159 10.34123 0.008071 0.053182 0.013486 6.55409 2.09251 22.28049 0.008071 -0.053182 0.013486 7.67493 2.09251 13.51500 -0.008071 -0.053182 -0.013486 5.90534 2.16508 2.14675 -0.017475 0.017024 -0.007010 2.16137 2.16508 9.77021 0.017475 0.017024 0.007010 5.24252 1.41903 21.70948 0.017475 -0.017024 0.007010 8.98649 1.41903 14.08601 -0.017475 -0.017024 -0.007010 7.73240 0.98026 1.21103 -0.011341 0.025126 0.030601 0.33430 0.98026 10.70593 0.011341 0.025126 -0.030601 3.41546 2.60384 22.64520 0.011341 -0.025126 -0.030601 10.81356 2.60384 13.15029 -0.011341 -0.025126 0.030601 7.23524 0.23335 -0.12170 0.045560 0.027781 0.034716 0.83146 0.23335 12.03866 -0.045560 0.027781 -0.034716 7.72141 3.35075 0.05479 -0.045560 -0.027781 -0.034716 10.31640 3.35075 11.81757 0.045560 -0.027781 0.034716 7.09104 0.72471 7.35526 0.021787 -0.024179 0.038125 0.97567 0.72471 4.56170 -0.021787 -0.024179 -0.038125 4.05682 2.85939 16.50097 -0.021787 0.024179 -0.038125 10.17219 2.85939 19.29452 0.021787 0.024179 0.038125 8.14336 1.86226 7.10284 0.021243 0.017849 0.022079 9.89445 1.86226 4.76951 -0.021243 0.017849 -0.022079 3.00450 1.72184 16.75338 -0.021243 -0.017849 -0.022079 1.25342 1.72184 19.08672 0.021243 -0.017849 0.022079 3.07831 0.94672 7.19518 -0.013138 0.042152 0.000366 4.98839 0.94672 4.72178 0.013138 0.042152 -0.000366 8.06955 2.63738 16.66105 0.013138 -0.042152 -0.000366 6.15947 2.63738 19.13444 -0.013138 -0.042152 0.000366 1.86245 1.53487 6.34643 -0.031903 0.005634 -0.043914 6.20426 1.53487 5.57053 0.031903 0.005634 0.043914 -0.68569 2.04923 17.55441 0.031903 -0.005634 0.043914 4.94361 2.04923 18.28569 -0.031903 -0.005634 -0.043914 2.72478 2.34110 3.75131 0.008185 0.001649 -0.022918 5.34192 2.34110 8.16565 -0.008185 0.001649 0.022918 -1.54802 1.24300 20.14952 -0.008185 -0.001649 0.022918 5.80594 1.24300 15.69058 0.008185 -0.001649 -0.022918 7.77112 0.36596 3.65735 0.014797 -0.047983 0.042841 0.29559 0.36596 8.25961 -0.014797 -0.047983 -0.042841 3.37674 3.21814 20.19888 -0.014797 0.047983 -0.042841 10.85227 3.21814 15.59661 0.014797 0.047983 0.042841 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5564581399 eV energy without entropy= -511.5564581399 energy(sigma->0) = -511.55645814 d Force = 0.2521889E-02[ 0.218E-02, 0.286E-02] d Energy = 0.2934494E-02-0.413E-03 d Force =-0.6032137E+00[-0.603E+00,-0.603E+00] d Ewald = 0.7841329E-01-0.682E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002934 1 .order -0.003296 -0.003685 -0.002907 (g-gl).g = 0.238E-01 g.g = 0.231E-01 gl.gl = 0.179E-01 g(Force) = 0.212E-01 g(Stress)= 0.194E-02 ortho =-0.754E-03 gamma = 1.33357 trial = 0.16652 opt step = 0.66607 (harmonic = 0.78896) maximal distance =0.00798395 next E = -511.562254 (d E = -0.00873) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3767945E-02 (-0.1224243E+00) number of electron 320.0000004 magnetization augmentation part 24.5162588 magnetization free energy = -0.505743576810E+03 energy without entropy= -0.505743576810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.6441287E-04 (-0.2124551E-02) number of electron 320.0000004 magnetization augmentation part 24.5196164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 1.1790 free energy = -0.505743641223E+03 energy without entropy= -0.505743641223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.7759682E-03 (-0.1163564E-03) number of electron 320.0000004 magnetization augmentation part 24.5196164 magnetization free energy = -0.505742865255E+03 energy without entropy= -0.505742865255E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9701 2 -38.9702 3 -39.2677 4 -39.2677 5 -95.7180 6 -95.7180 7 -95.7180 8 -95.7180 9 -75.3929 10 -75.3929 11 -75.3929 12 -75.3929 13 -75.3253 14 -75.3253 15 -75.3253 16 -75.3253 17 -75.3172 18 -75.3172 19 -75.3172 20 -75.3172 21 -75.3803 22 -75.3803 23 -75.3803 24 -75.3803 25 -75.2478 26 -75.2478 27 -75.2478 28 -75.2478 29 -75.0847 30 -75.0847 31 -75.0847 32 -75.0847 33 -75.3357 34 -75.3357 35 -75.3357 36 -75.3357 37 -75.6798 38 -75.6798 39 -75.6798 40 -75.6798 41 -75.3544 42 -75.3544 43 -75.3544 44 -75.3544 45 -75.4325 46 -75.4325 47 -75.4325 48 -75.4325 49 -38.8262 50 -38.8263 51 -38.8262 52 -38.8263 53 -38.7721 54 -38.7720 55 -38.7721 56 -38.7720 57 -38.5582 58 -38.5582 59 -38.5582 60 -38.5582 61 -38.7174 62 -38.7174 63 -38.7174 64 -38.7174 65 -38.9656 66 -38.9656 67 -38.9656 68 -38.9656 69 -38.9475 70 -38.9476 71 -38.9475 72 -38.9476 73 -39.1139 74 -39.1139 75 -39.1139 76 -39.1139 77 -38.8776 78 -38.8775 79 -38.8776 80 -38.8775 81 -38.7454 82 -38.7454 83 -38.7454 84 -38.7454 85 -38.9550 86 -38.9549 87 -38.9550 88 -38.9549 89 -38.9820 90 -38.9820 91 -38.9820 92 -38.9820 93 -38.9140 94 -38.9140 95 -38.9140 96 -38.9140 E-fermi : -1.1723 XC(G=0): -8.3562 alpha+bet : -6.8173 Fermi energy: -1.1723438617 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1464 2.00000 2 -24.1453 2.00000 3 -24.1441 2.00000 4 -24.1429 2.00000 5 -20.5853 2.00000 6 -20.5758 2.00000 7 -20.4067 2.00000 8 -20.3617 2.00000 9 -20.2934 2.00000 10 -20.2569 2.00000 11 -20.1759 2.00000 12 -20.1757 2.00000 13 -20.1466 2.00000 14 -20.1398 2.00000 15 -20.1224 2.00000 16 -20.1172 2.00000 17 -20.0699 2.00000 18 -20.0676 2.00000 19 -20.0460 2.00000 20 -20.0041 2.00000 21 -19.9993 2.00000 22 -19.9796 2.00000 23 -19.9754 2.00000 24 -19.9222 2.00000 25 -19.9108 2.00000 26 -19.9059 2.00000 27 -19.8299 2.00000 28 -19.8167 2.00000 29 -19.7959 2.00000 30 -19.7924 2.00000 31 -19.7790 2.00000 32 -19.7743 2.00000 33 -19.7149 2.00000 34 -19.7053 2.00000 35 -19.7020 2.00000 36 -19.6986 2.00000 37 -19.6415 2.00000 38 -19.6280 2.00000 39 -19.6216 2.00000 40 -19.6024 2.00000 41 -10.0022 2.00000 42 -9.9661 2.00000 43 -9.9442 2.00000 44 -9.9059 2.00000 45 -8.7526 2.00000 46 -8.7398 2.00000 47 -8.6091 2.00000 48 -8.5771 2.00000 49 -8.5671 2.00000 50 -8.5634 2.00000 51 -8.5203 2.00000 52 -8.4947 2.00000 53 -8.4000 2.00000 54 -8.3867 2.00000 55 -8.3537 2.00000 56 -8.3120 2.00000 57 -8.2784 2.00000 58 -8.2560 2.00000 59 -8.1998 2.00000 60 -8.1435 2.00000 61 -8.0029 2.00000 62 -7.9986 2.00000 63 -7.9901 2.00000 64 -7.9383 2.00000 65 -7.8517 2.00000 66 -7.8368 2.00000 67 -7.8235 2.00000 68 -7.8078 2.00000 69 -7.2339 2.00000 70 -7.2209 2.00000 71 -7.1830 2.00000 72 -7.1828 2.00000 73 -7.0207 2.00000 74 -6.9503 2.00000 75 -6.8076 2.00000 76 -6.7063 2.00000 77 -6.5890 2.00000 78 -6.5562 2.00000 79 -6.4417 2.00000 80 -6.4378 2.00000 81 -5.9552 2.00000 82 -5.9528 2.00000 83 -5.8950 2.00000 84 -5.8774 2.00000 85 -5.4422 2.00000 86 -5.4265 2.00000 87 -5.2682 2.00000 88 -5.2441 2.00000 89 -5.0687 2.00000 90 -5.0629 2.00000 91 -4.8825 2.00000 92 -4.8060 2.00000 93 -4.8023 2.00000 94 -4.7877 2.00000 95 -4.7386 2.00000 96 -4.7263 2.00000 97 -4.6426 2.00000 98 -4.6369 2.00000 99 -4.5973 2.00000 100 -4.4656 2.00000 101 -4.4607 2.00000 102 -4.4317 2.00000 103 -4.3147 2.00000 104 -4.2960 2.00000 105 -3.8695 2.00000 106 -3.8234 2.00000 107 -3.7910 2.00000 108 -3.7854 2.00000 109 -3.7707 2.00000 110 -3.7303 2.00000 111 -3.7170 2.00000 112 -3.7139 2.00000 113 -3.6230 2.00000 114 -3.6023 2.00000 115 -3.5508 2.00000 116 -3.4941 2.00000 117 -3.4432 2.00000 118 -3.4249 2.00000 119 -3.4200 2.00000 120 -3.4111 2.00000 121 -3.3814 2.00000 122 -3.3805 2.00000 123 -3.3623 2.00000 124 -3.3570 2.00000 125 -3.0678 2.00000 126 -3.0586 2.00000 127 -3.0510 2.00000 128 -3.0493 2.00000 129 -2.8114 2.00000 130 -2.8089 2.00000 131 -2.4322 2.00000 132 -2.4253 2.00000 133 -2.3815 2.00000 134 -2.3640 2.00000 135 -2.3595 2.00000 136 -2.3409 2.00000 137 -2.2422 2.00000 138 -2.2072 2.00000 139 -2.1809 2.00000 140 -2.1769 2.00000 141 -2.1451 2.00000 142 -2.0684 2.00000 143 -2.0492 2.00000 144 -1.9945 2.00000 145 -1.8181 2.00000 146 -1.8095 2.00000 147 -1.7999 2.00000 148 -1.7805 2.00000 149 -1.7488 2.00000 150 -1.7448 2.00000 151 -1.7366 2.00000 152 -1.7229 2.00000 153 -1.7176 2.00000 154 -1.7121 2.00000 155 -1.7093 2.00000 156 -1.6970 2.00000 157 -1.6754 2.00000 158 -1.6166 2.00000 159 -1.5434 2.00000 160 -1.5218 2.00000 161 3.8959 0.00000 162 4.3313 0.00000 163 4.3750 0.00000 164 5.2141 0.00000 165 5.7572 0.00000 166 6.3874 0.00000 167 6.8455 0.00000 168 6.9291 0.00000 169 6.9331 0.00000 170 7.1347 0.00000 171 7.1425 0.00000 172 7.2147 0.00000 173 7.2310 0.00000 174 7.2607 0.00000 175 7.3124 0.00000 176 7.3343 0.00000 177 7.4546 0.00000 178 7.4630 0.00000 179 7.6381 0.00000 180 7.8481 0.00000 181 7.8842 0.00000 182 7.9529 0.00000 183 8.0300 0.00000 184 8.0629 0.00000 185 8.1872 0.00000 186 8.2028 0.00000 187 8.2690 0.00000 188 8.3519 0.00000 189 8.5454 0.00000 190 8.5622 0.00000 191 8.6159 0.00000 192 8.6948 0.00000 193 8.7091 0.00000 194 8.7374 0.00000 195 9.0361 0.00000 196 9.0421 0.00000 197 9.0465 0.00000 198 9.2003 0.00000 199 9.2068 0.00000 200 9.2232 0.00000 201 9.2721 0.00000 202 9.3809 0.00000 203 9.4448 0.00000 204 9.5402 0.00000 205 9.5513 0.00000 206 9.6158 0.00000 207 9.6297 0.00000 208 9.6572 0.00000 209 9.8199 0.00000 210 9.8278 0.00000 211 9.8720 0.00000 212 9.8812 0.00000 213 10.1595 0.00000 214 10.2778 0.00000 215 10.3231 0.00000 216 10.3479 0.00000 217 10.3993 0.00000 218 10.4566 0.00000 219 10.4824 0.00000 220 10.5823 0.00000 221 10.6724 0.00000 222 10.6785 0.00000 223 10.7043 0.00000 224 10.7769 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1409 2.00000 2 -24.1400 2.00000 3 -24.1391 2.00000 4 -24.1378 2.00000 5 -20.5591 2.00000 6 -20.5567 2.00000 7 -20.4311 2.00000 8 -20.4127 2.00000 9 -20.3221 2.00000 10 -20.3089 2.00000 11 -20.2683 2.00000 12 -20.2424 2.00000 13 -20.1983 2.00000 14 -20.1508 2.00000 15 -20.1403 2.00000 16 -20.1165 2.00000 17 -20.0991 2.00000 18 -20.0765 2.00000 19 -20.0588 2.00000 20 -20.0399 2.00000 21 -20.0184 2.00000 22 -20.0038 2.00000 23 -19.9926 2.00000 24 -19.9110 2.00000 25 -19.9022 2.00000 26 -19.8864 2.00000 27 -19.8642 2.00000 28 -19.8481 2.00000 29 -19.7834 2.00000 30 -19.7663 2.00000 31 -19.7473 2.00000 32 -19.7378 2.00000 33 -19.7144 2.00000 34 -19.6987 2.00000 35 -19.6687 2.00000 36 -19.6582 2.00000 37 -19.5873 2.00000 38 -19.5432 2.00000 39 -19.5181 2.00000 40 -19.4904 2.00000 41 -10.2147 2.00000 42 -10.1636 2.00000 43 -10.1280 2.00000 44 -10.0660 2.00000 45 -8.7137 2.00000 46 -8.6945 2.00000 47 -8.5833 2.00000 48 -8.5408 2.00000 49 -8.5184 2.00000 50 -8.4486 2.00000 51 -8.4175 2.00000 52 -8.3622 2.00000 53 -8.3274 2.00000 54 -8.3173 2.00000 55 -8.2825 2.00000 56 -8.2658 2.00000 57 -8.1901 2.00000 58 -8.1836 2.00000 59 -8.1594 2.00000 60 -8.0883 2.00000 61 -8.0785 2.00000 62 -8.0483 2.00000 63 -8.0071 2.00000 64 -7.9386 2.00000 65 -7.9330 2.00000 66 -7.8667 2.00000 67 -7.7935 2.00000 68 -7.6996 2.00000 69 -7.1030 2.00000 70 -7.0862 2.00000 71 -6.9687 2.00000 72 -6.9522 2.00000 73 -6.8780 2.00000 74 -6.8562 2.00000 75 -6.7839 2.00000 76 -6.7726 2.00000 77 -6.6104 2.00000 78 -6.5790 2.00000 79 -6.5013 2.00000 80 -6.4953 2.00000 81 -6.1533 2.00000 82 -6.1509 2.00000 83 -5.9563 2.00000 84 -5.9507 2.00000 85 -5.3976 2.00000 86 -5.3854 2.00000 87 -5.2273 2.00000 88 -5.1045 2.00000 89 -5.0400 2.00000 90 -5.0235 2.00000 91 -4.9560 2.00000 92 -4.9423 2.00000 93 -4.8866 2.00000 94 -4.8089 2.00000 95 -4.6947 2.00000 96 -4.6888 2.00000 97 -4.6638 2.00000 98 -4.6102 2.00000 99 -4.5945 2.00000 100 -4.5601 2.00000 101 -4.4962 2.00000 102 -4.4568 2.00000 103 -4.4374 2.00000 104 -4.3905 2.00000 105 -3.9949 2.00000 106 -3.9672 2.00000 107 -3.8778 2.00000 108 -3.8460 2.00000 109 -3.8264 2.00000 110 -3.7847 2.00000 111 -3.7356 2.00000 112 -3.7238 2.00000 113 -3.6674 2.00000 114 -3.5664 2.00000 115 -3.5593 2.00000 116 -3.5298 2.00000 117 -3.5017 2.00000 118 -3.4724 2.00000 119 -3.4436 2.00000 120 -3.4227 2.00000 121 -3.4006 2.00000 122 -3.3727 2.00000 123 -3.3413 2.00000 124 -3.3167 2.00000 125 -3.1063 2.00000 126 -3.1019 2.00000 127 -2.8688 2.00000 128 -2.8558 2.00000 129 -2.7165 2.00000 130 -2.6987 2.00000 131 -2.4820 2.00000 132 -2.4511 2.00000 133 -2.4359 2.00000 134 -2.3883 2.00000 135 -2.3472 2.00000 136 -2.3127 2.00000 137 -2.3036 2.00000 138 -2.2699 2.00000 139 -2.2413 2.00000 140 -2.1832 2.00000 141 -2.1240 2.00000 142 -2.1214 2.00000 143 -2.0597 2.00000 144 -2.0159 2.00000 145 -1.9133 2.00000 146 -1.8767 2.00000 147 -1.8217 2.00000 148 -1.8083 2.00000 149 -1.7728 2.00000 150 -1.7566 2.00000 151 -1.7471 2.00000 152 -1.7367 2.00000 153 -1.7259 2.00000 154 -1.7051 2.00000 155 -1.7007 2.00000 156 -1.6632 2.00000 157 -1.6226 2.00000 158 -1.6087 2.00000 159 -1.5713 2.00000 160 -1.4790 2.00000 161 4.7071 0.00000 162 4.9700 0.00000 163 5.1561 0.00000 164 5.7286 0.00000 165 6.1766 0.00000 166 6.3331 0.00000 167 6.4945 0.00000 168 6.5108 0.00000 169 6.8863 0.00000 170 6.9005 0.00000 171 6.9434 0.00000 172 7.0335 0.00000 173 7.1715 0.00000 174 7.2468 0.00000 175 7.3736 0.00000 176 7.4471 0.00000 177 7.4876 0.00000 178 7.5272 0.00000 179 7.5974 0.00000 180 7.6410 0.00000 181 7.6946 0.00000 182 7.7249 0.00000 183 7.8777 0.00000 184 7.9585 0.00000 185 8.0069 0.00000 186 8.0602 0.00000 187 8.0746 0.00000 188 8.1489 0.00000 189 8.2620 0.00000 190 8.3266 0.00000 191 8.3796 0.00000 192 8.4757 0.00000 193 8.5084 0.00000 194 8.6338 0.00000 195 8.7711 0.00000 196 8.8617 0.00000 197 8.9291 0.00000 198 8.9841 0.00000 199 9.0811 0.00000 200 9.1479 0.00000 201 9.3332 0.00000 202 9.3954 0.00000 203 9.4227 0.00000 204 9.4287 0.00000 205 9.5482 0.00000 206 9.6680 0.00000 207 9.7347 0.00000 208 9.7953 0.00000 209 9.9235 0.00000 210 9.9900 0.00000 211 10.0612 0.00000 212 10.1804 0.00000 213 10.2286 0.00000 214 10.2906 0.00000 215 10.3714 0.00000 216 10.4046 0.00000 217 10.4685 0.00000 218 10.5097 0.00000 219 10.5875 0.00000 220 10.6326 0.00000 221 10.6777 0.00000 222 10.6942 0.00000 223 10.7845 0.00000 224 10.8822 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1389 2.00000 2 -24.1381 2.00000 3 -24.1374 2.00000 4 -24.1365 2.00000 5 -20.5398 2.00000 6 -20.5364 2.00000 7 -20.4490 2.00000 8 -20.4447 2.00000 9 -20.3408 2.00000 10 -20.3257 2.00000 11 -20.2835 2.00000 12 -20.2660 2.00000 13 -20.1844 2.00000 14 -20.1711 2.00000 15 -20.1608 2.00000 16 -20.1294 2.00000 17 -20.0799 2.00000 18 -20.0685 2.00000 19 -20.0683 2.00000 20 -20.0565 2.00000 21 -20.0470 2.00000 22 -20.0146 2.00000 23 -19.9753 2.00000 24 -19.9676 2.00000 25 -19.9033 2.00000 26 -19.8762 2.00000 27 -19.8364 2.00000 28 -19.8221 2.00000 29 -19.7778 2.00000 30 -19.7573 2.00000 31 -19.7213 2.00000 32 -19.7135 2.00000 33 -19.7024 2.00000 34 -19.6939 2.00000 35 -19.6922 2.00000 36 -19.6854 2.00000 37 -19.5159 2.00000 38 -19.5150 2.00000 39 -19.4970 2.00000 40 -19.4965 2.00000 41 -10.2273 2.00000 42 -10.2245 2.00000 43 -10.1686 2.00000 44 -10.1651 2.00000 45 -8.6958 2.00000 46 -8.6455 2.00000 47 -8.6011 2.00000 48 -8.5035 2.00000 49 -8.4862 2.00000 50 -8.4551 2.00000 51 -8.4464 2.00000 52 -8.3953 2.00000 53 -8.3722 2.00000 54 -8.3503 2.00000 55 -8.2785 2.00000 56 -8.2422 2.00000 57 -8.2013 2.00000 58 -8.1657 2.00000 59 -8.1571 2.00000 60 -8.1335 2.00000 61 -8.0592 2.00000 62 -8.0509 2.00000 63 -7.9916 2.00000 64 -7.9371 2.00000 65 -7.7112 2.00000 66 -7.7107 2.00000 67 -7.6318 2.00000 68 -7.6290 2.00000 69 -7.1914 2.00000 70 -7.1832 2.00000 71 -7.0849 2.00000 72 -7.0582 2.00000 73 -6.7780 2.00000 74 -6.7612 2.00000 75 -6.7439 2.00000 76 -6.6883 2.00000 77 -6.6721 2.00000 78 -6.5729 2.00000 79 -6.4703 2.00000 80 -6.4355 2.00000 81 -6.1916 2.00000 82 -6.1905 2.00000 83 -5.9798 2.00000 84 -5.9757 2.00000 85 -5.3734 2.00000 86 -5.3658 2.00000 87 -5.2297 2.00000 88 -5.2193 2.00000 89 -5.0466 2.00000 90 -5.0272 2.00000 91 -4.9968 2.00000 92 -4.8843 2.00000 93 -4.8786 2.00000 94 -4.8599 2.00000 95 -4.7809 2.00000 96 -4.6990 2.00000 97 -4.6352 2.00000 98 -4.6096 2.00000 99 -4.5808 2.00000 100 -4.5291 2.00000 101 -4.5001 2.00000 102 -4.4809 2.00000 103 -4.3756 2.00000 104 -4.3674 2.00000 105 -4.0668 2.00000 106 -4.0054 2.00000 107 -3.9580 2.00000 108 -3.8489 2.00000 109 -3.8344 2.00000 110 -3.8155 2.00000 111 -3.7629 2.00000 112 -3.7390 2.00000 113 -3.7202 2.00000 114 -3.6287 2.00000 115 -3.5682 2.00000 116 -3.5174 2.00000 117 -3.5042 2.00000 118 -3.4624 2.00000 119 -3.4280 2.00000 120 -3.4158 2.00000 121 -3.3914 2.00000 122 -3.3629 2.00000 123 -3.3225 2.00000 124 -3.3068 2.00000 125 -3.0454 2.00000 126 -3.0334 2.00000 127 -2.9088 2.00000 128 -2.8932 2.00000 129 -2.6853 2.00000 130 -2.6835 2.00000 131 -2.5058 2.00000 132 -2.4911 2.00000 133 -2.4315 2.00000 134 -2.4174 2.00000 135 -2.3104 2.00000 136 -2.2990 2.00000 137 -2.2962 2.00000 138 -2.2717 2.00000 139 -2.1777 2.00000 140 -2.1751 2.00000 141 -2.1253 2.00000 142 -2.1221 2.00000 143 -2.0770 2.00000 144 -2.0417 2.00000 145 -1.9643 2.00000 146 -1.9434 2.00000 147 -1.8572 2.00000 148 -1.8016 2.00000 149 -1.7968 2.00000 150 -1.7671 2.00000 151 -1.7468 2.00000 152 -1.7424 2.00000 153 -1.7243 2.00000 154 -1.6967 2.00000 155 -1.6822 2.00000 156 -1.6555 2.00000 157 -1.5967 2.00000 158 -1.5737 2.00000 159 -1.5400 2.00000 160 -1.5304 2.00000 161 5.0367 0.00000 162 5.3619 0.00000 163 5.3871 0.00000 164 6.0607 0.00000 165 6.3274 0.00000 166 6.4621 0.00000 167 6.5952 0.00000 168 6.6081 0.00000 169 6.8323 0.00000 170 6.9151 0.00000 171 6.9356 0.00000 172 6.9977 0.00000 173 7.0084 0.00000 174 7.0424 0.00000 175 7.2082 0.00000 176 7.2502 0.00000 177 7.3668 0.00000 178 7.3968 0.00000 179 7.5004 0.00000 180 7.5383 0.00000 181 7.6536 0.00000 182 7.6603 0.00000 183 7.6885 0.00000 184 7.7897 0.00000 185 7.8502 0.00000 186 7.8919 0.00000 187 7.9133 0.00000 188 7.9584 0.00000 189 8.0237 0.00000 190 8.1325 0.00000 191 8.3790 0.00000 192 8.4242 0.00000 193 8.5413 0.00000 194 8.5736 0.00000 195 8.6966 0.00000 196 8.7342 0.00000 197 8.8469 0.00000 198 8.9880 0.00000 199 9.0594 0.00000 200 9.3604 0.00000 201 9.4989 0.00000 202 9.5101 0.00000 203 9.5522 0.00000 204 9.6277 0.00000 205 9.7103 0.00000 206 9.7331 0.00000 207 9.9426 0.00000 208 9.9522 0.00000 209 9.9810 0.00000 210 10.0917 0.00000 211 10.1173 0.00000 212 10.2384 0.00000 213 10.2997 0.00000 214 10.3153 0.00000 215 10.3613 0.00000 216 10.4008 0.00000 217 10.5599 0.00000 218 10.6213 0.00000 219 10.6261 0.00000 220 10.6328 0.00000 221 10.6926 0.00000 222 10.7529 0.00000 223 10.8082 0.00000 224 10.8303 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1427 2.00000 2 -24.1419 2.00000 3 -24.1407 2.00000 4 -24.1397 2.00000 5 -20.5674 2.00000 6 -20.5650 2.00000 7 -20.4114 2.00000 8 -20.3930 2.00000 9 -20.3214 2.00000 10 -20.2871 2.00000 11 -20.2238 2.00000 12 -20.2116 2.00000 13 -20.2005 2.00000 14 -20.1514 2.00000 15 -20.1283 2.00000 16 -20.1169 2.00000 17 -20.0833 2.00000 18 -20.0642 2.00000 19 -20.0534 2.00000 20 -20.0259 2.00000 21 -20.0185 2.00000 22 -19.9792 2.00000 23 -19.9722 2.00000 24 -19.9385 2.00000 25 -19.9119 2.00000 26 -19.9001 2.00000 27 -19.8591 2.00000 28 -19.8538 2.00000 29 -19.7962 2.00000 30 -19.7797 2.00000 31 -19.7635 2.00000 32 -19.7353 2.00000 33 -19.7230 2.00000 34 -19.6929 2.00000 35 -19.6808 2.00000 36 -19.6676 2.00000 37 -19.6003 2.00000 38 -19.5758 2.00000 39 -19.5581 2.00000 40 -19.5235 2.00000 41 -10.1302 2.00000 42 -10.0781 2.00000 43 -10.0576 2.00000 44 -9.9982 2.00000 45 -8.7213 2.00000 46 -8.7086 2.00000 47 -8.5751 2.00000 48 -8.5731 2.00000 49 -8.5352 2.00000 50 -8.4977 2.00000 51 -8.4408 2.00000 52 -8.4333 2.00000 53 -8.3491 2.00000 54 -8.3400 2.00000 55 -8.3191 2.00000 56 -8.2552 2.00000 57 -8.2065 2.00000 58 -8.1906 2.00000 59 -8.1826 2.00000 60 -8.1190 2.00000 61 -8.0565 2.00000 62 -8.0252 2.00000 63 -7.9591 2.00000 64 -7.9373 2.00000 65 -7.8868 2.00000 66 -7.8293 2.00000 67 -7.8188 2.00000 68 -7.7854 2.00000 69 -7.2190 2.00000 70 -7.1468 2.00000 71 -7.0402 2.00000 72 -6.9838 2.00000 73 -6.9624 2.00000 74 -6.9158 2.00000 75 -6.7780 2.00000 76 -6.7037 2.00000 77 -6.6392 2.00000 78 -6.6219 2.00000 79 -6.5531 2.00000 80 -6.5089 2.00000 81 -6.0626 2.00000 82 -6.0550 2.00000 83 -5.9249 2.00000 84 -5.9142 2.00000 85 -5.3930 2.00000 86 -5.3623 2.00000 87 -5.1694 2.00000 88 -5.1644 2.00000 89 -5.1142 2.00000 90 -5.0401 2.00000 91 -4.9220 2.00000 92 -4.8942 2.00000 93 -4.8527 2.00000 94 -4.8268 2.00000 95 -4.7604 2.00000 96 -4.7370 2.00000 97 -4.7063 2.00000 98 -4.6270 2.00000 99 -4.5817 2.00000 100 -4.5470 2.00000 101 -4.4941 2.00000 102 -4.4735 2.00000 103 -4.3691 2.00000 104 -4.3540 2.00000 105 -3.9154 2.00000 106 -3.8634 2.00000 107 -3.8336 2.00000 108 -3.7955 2.00000 109 -3.7851 2.00000 110 -3.7530 2.00000 111 -3.7208 2.00000 112 -3.7068 2.00000 113 -3.6441 2.00000 114 -3.6139 2.00000 115 -3.5464 2.00000 116 -3.5004 2.00000 117 -3.4676 2.00000 118 -3.4492 2.00000 119 -3.4342 2.00000 120 -3.4108 2.00000 121 -3.3906 2.00000 122 -3.3854 2.00000 123 -3.3468 2.00000 124 -3.3383 2.00000 125 -3.1045 2.00000 126 -3.0982 2.00000 127 -2.9201 2.00000 128 -2.9117 2.00000 129 -2.7456 2.00000 130 -2.7392 2.00000 131 -2.4555 2.00000 132 -2.4344 2.00000 133 -2.4081 2.00000 134 -2.3738 2.00000 135 -2.3593 2.00000 136 -2.3179 2.00000 137 -2.3035 2.00000 138 -2.2560 2.00000 139 -2.2339 2.00000 140 -2.1807 2.00000 141 -2.1232 2.00000 142 -2.1066 2.00000 143 -2.0401 2.00000 144 -2.0155 2.00000 145 -1.8870 2.00000 146 -1.8352 2.00000 147 -1.8184 2.00000 148 -1.7881 2.00000 149 -1.7614 2.00000 150 -1.7516 2.00000 151 -1.7379 2.00000 152 -1.7276 2.00000 153 -1.7251 2.00000 154 -1.7002 2.00000 155 -1.6847 2.00000 156 -1.6657 2.00000 157 -1.6587 2.00000 158 -1.6315 2.00000 159 -1.5677 2.00000 160 -1.5042 2.00000 161 4.3402 0.00000 162 4.6284 0.00000 163 4.8392 0.00000 164 5.4486 0.00000 165 5.9912 0.00000 166 6.4171 0.00000 167 6.7010 0.00000 168 6.7934 0.00000 169 6.9540 0.00000 170 6.9689 0.00000 171 7.0645 0.00000 172 7.1180 0.00000 173 7.1975 0.00000 174 7.2950 0.00000 175 7.3362 0.00000 176 7.3754 0.00000 177 7.4166 0.00000 178 7.4635 0.00000 179 7.6301 0.00000 180 7.7078 0.00000 181 7.8489 0.00000 182 7.8654 0.00000 183 7.9592 0.00000 184 7.9728 0.00000 185 8.0637 0.00000 186 8.0882 0.00000 187 8.1470 0.00000 188 8.2802 0.00000 189 8.3182 0.00000 190 8.4226 0.00000 191 8.4701 0.00000 192 8.5329 0.00000 193 8.6144 0.00000 194 8.7428 0.00000 195 8.7861 0.00000 196 8.8208 0.00000 197 8.8755 0.00000 198 8.9663 0.00000 199 9.0560 0.00000 200 9.2098 0.00000 201 9.2712 0.00000 202 9.3201 0.00000 203 9.4082 0.00000 204 9.4721 0.00000 205 9.5207 0.00000 206 9.6510 0.00000 207 9.6925 0.00000 208 9.7639 0.00000 209 9.8496 0.00000 210 9.9243 0.00000 211 10.0413 0.00000 212 10.0780 0.00000 213 10.2111 0.00000 214 10.2602 0.00000 215 10.3156 0.00000 216 10.3681 0.00000 217 10.4938 0.00000 218 10.5163 0.00000 219 10.5728 0.00000 220 10.5852 0.00000 221 10.6435 0.00000 222 10.6796 0.00000 223 10.7719 0.00000 224 10.8543 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1376 2.00000 2 -24.1372 2.00000 3 -24.1361 2.00000 4 -24.1354 2.00000 5 -20.5467 2.00000 6 -20.5464 2.00000 7 -20.4503 2.00000 8 -20.4471 2.00000 9 -20.3094 2.00000 10 -20.2874 2.00000 11 -20.2632 2.00000 12 -20.2391 2.00000 13 -20.2165 2.00000 14 -20.1757 2.00000 15 -20.1535 2.00000 16 -20.1442 2.00000 17 -20.1032 2.00000 18 -20.0738 2.00000 19 -20.0604 2.00000 20 -20.0391 2.00000 21 -20.0190 2.00000 22 -19.9964 2.00000 23 -19.9846 2.00000 24 -19.9595 2.00000 25 -19.9470 2.00000 26 -19.9206 2.00000 27 -19.8911 2.00000 28 -19.8630 2.00000 29 -19.7797 2.00000 30 -19.7738 2.00000 31 -19.7415 2.00000 32 -19.7189 2.00000 33 -19.7120 2.00000 34 -19.6701 2.00000 35 -19.6694 2.00000 36 -19.6413 2.00000 37 -19.5186 2.00000 38 -19.5087 2.00000 39 -19.4956 2.00000 40 -19.4684 2.00000 41 -10.2450 2.00000 42 -10.1904 2.00000 43 -10.1536 2.00000 44 -10.0928 2.00000 45 -8.6708 2.00000 46 -8.6440 2.00000 47 -8.5886 2.00000 48 -8.5238 2.00000 49 -8.5008 2.00000 50 -8.4706 2.00000 51 -8.4580 2.00000 52 -8.3889 2.00000 53 -8.3465 2.00000 54 -8.3052 2.00000 55 -8.2873 2.00000 56 -8.2205 2.00000 57 -8.1922 2.00000 58 -8.1248 2.00000 59 -8.1085 2.00000 60 -8.0744 2.00000 61 -8.0495 2.00000 62 -8.0095 2.00000 63 -7.9535 2.00000 64 -7.9133 2.00000 65 -7.7547 2.00000 66 -7.7154 2.00000 67 -7.6780 2.00000 68 -7.6636 2.00000 69 -7.1890 2.00000 70 -7.1016 2.00000 71 -7.0567 2.00000 72 -7.0321 2.00000 73 -6.9749 2.00000 74 -6.9562 2.00000 75 -6.7986 2.00000 76 -6.7887 2.00000 77 -6.6034 2.00000 78 -6.5793 2.00000 79 -6.5367 2.00000 80 -6.4787 2.00000 81 -6.1261 2.00000 82 -6.1207 2.00000 83 -5.9589 2.00000 84 -5.9426 2.00000 85 -5.3415 2.00000 86 -5.3270 2.00000 87 -5.2099 2.00000 88 -5.1251 2.00000 89 -5.1056 2.00000 90 -5.0606 2.00000 91 -5.0047 2.00000 92 -4.9779 2.00000 93 -4.9504 2.00000 94 -4.9165 2.00000 95 -4.8978 2.00000 96 -4.8173 2.00000 97 -4.7621 2.00000 98 -4.7298 2.00000 99 -4.6731 2.00000 100 -4.6292 2.00000 101 -4.4957 2.00000 102 -4.4341 2.00000 103 -4.3713 2.00000 104 -4.3486 2.00000 105 -3.9112 2.00000 106 -3.8991 2.00000 107 -3.8740 2.00000 108 -3.8502 2.00000 109 -3.8150 2.00000 110 -3.7460 2.00000 111 -3.7394 2.00000 112 -3.6884 2.00000 113 -3.6738 2.00000 114 -3.5568 2.00000 115 -3.5454 2.00000 116 -3.4943 2.00000 117 -3.4690 2.00000 118 -3.4652 2.00000 119 -3.4412 2.00000 120 -3.4268 2.00000 121 -3.3660 2.00000 122 -3.3652 2.00000 123 -3.3217 2.00000 124 -3.3160 2.00000 125 -3.0740 2.00000 126 -3.0715 2.00000 127 -2.8134 2.00000 128 -2.8043 2.00000 129 -2.6466 2.00000 130 -2.6105 2.00000 131 -2.5253 2.00000 132 -2.4982 2.00000 133 -2.4707 2.00000 134 -2.3861 2.00000 135 -2.3793 2.00000 136 -2.3288 2.00000 137 -2.2978 2.00000 138 -2.2902 2.00000 139 -2.2619 2.00000 140 -2.2433 2.00000 141 -2.1540 2.00000 142 -2.1152 2.00000 143 -2.0497 2.00000 144 -2.0254 2.00000 145 -1.9548 2.00000 146 -1.8853 2.00000 147 -1.8199 2.00000 148 -1.7988 2.00000 149 -1.7750 2.00000 150 -1.7688 2.00000 151 -1.7299 2.00000 152 -1.7098 2.00000 153 -1.6933 2.00000 154 -1.6897 2.00000 155 -1.6701 2.00000 156 -1.6579 2.00000 157 -1.6338 2.00000 158 -1.6251 2.00000 159 -1.6066 2.00000 160 -1.5256 2.00000 161 5.0965 0.00000 162 5.2322 0.00000 163 5.5368 0.00000 164 5.8458 0.00000 165 6.3430 0.00000 166 6.4160 0.00000 167 6.5049 0.00000 168 6.6556 0.00000 169 6.7879 0.00000 170 6.8137 0.00000 171 6.9444 0.00000 172 7.0701 0.00000 173 7.1483 0.00000 174 7.2090 0.00000 175 7.2538 0.00000 176 7.3551 0.00000 177 7.4276 0.00000 178 7.4439 0.00000 179 7.4652 0.00000 180 7.5787 0.00000 181 7.6221 0.00000 182 7.6295 0.00000 183 7.7532 0.00000 184 7.7864 0.00000 185 7.8480 0.00000 186 7.8938 0.00000 187 7.9270 0.00000 188 8.0261 0.00000 189 8.1339 0.00000 190 8.2162 0.00000 191 8.2501 0.00000 192 8.3192 0.00000 193 8.4252 0.00000 194 8.5547 0.00000 195 8.6064 0.00000 196 8.6927 0.00000 197 8.7973 0.00000 198 8.8769 0.00000 199 8.9270 0.00000 200 8.9603 0.00000 201 9.2240 0.00000 202 9.2870 0.00000 203 9.3391 0.00000 204 9.5635 0.00000 205 9.6797 0.00000 206 9.7082 0.00000 207 9.7912 0.00000 208 9.8121 0.00000 209 9.9853 0.00000 210 10.0197 0.00000 211 10.1030 0.00000 212 10.1402 0.00000 213 10.2293 0.00000 214 10.3408 0.00000 215 10.3841 0.00000 216 10.4237 0.00000 217 10.5145 0.00000 218 10.5310 0.00000 219 10.6225 0.00000 220 10.6323 0.00000 221 10.7370 0.00000 222 10.8451 0.00000 223 10.8627 0.00000 224 10.9034 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1349 2.00000 2 -24.1342 2.00000 3 -24.1336 2.00000 4 -24.1330 2.00000 5 -20.5257 2.00000 6 -20.5246 2.00000 7 -20.4979 2.00000 8 -20.4967 2.00000 9 -20.2795 2.00000 10 -20.2519 2.00000 11 -20.2396 2.00000 12 -20.2307 2.00000 13 -20.2105 2.00000 14 -20.1926 2.00000 15 -20.1881 2.00000 16 -20.1672 2.00000 17 -20.1259 2.00000 18 -20.1043 2.00000 19 -20.0568 2.00000 20 -20.0370 2.00000 21 -20.0333 2.00000 22 -20.0245 2.00000 23 -20.0103 2.00000 24 -19.9919 2.00000 25 -19.9711 2.00000 26 -19.9244 2.00000 27 -19.8711 2.00000 28 -19.8461 2.00000 29 -19.8132 2.00000 30 -19.7867 2.00000 31 -19.7375 2.00000 32 -19.7149 2.00000 33 -19.6747 2.00000 34 -19.6737 2.00000 35 -19.6382 2.00000 36 -19.6307 2.00000 37 -19.4817 2.00000 38 -19.4766 2.00000 39 -19.4580 2.00000 40 -19.4543 2.00000 41 -10.2813 2.00000 42 -10.2535 2.00000 43 -10.1690 2.00000 44 -10.1369 2.00000 45 -8.6148 2.00000 46 -8.6128 2.00000 47 -8.6033 2.00000 48 -8.5925 2.00000 49 -8.4407 2.00000 50 -8.4282 2.00000 51 -8.3937 2.00000 52 -8.3589 2.00000 53 -8.3209 2.00000 54 -8.3030 2.00000 55 -8.2296 2.00000 56 -8.2254 2.00000 57 -8.1976 2.00000 58 -8.1811 2.00000 59 -8.0689 2.00000 60 -8.0655 2.00000 61 -8.0579 2.00000 62 -7.9694 2.00000 63 -7.8710 2.00000 64 -7.8437 2.00000 65 -7.7100 2.00000 66 -7.6752 2.00000 67 -7.5487 2.00000 68 -7.5405 2.00000 69 -7.2055 2.00000 70 -7.1910 2.00000 71 -7.1737 2.00000 72 -7.1152 2.00000 73 -7.0950 2.00000 74 -7.0436 2.00000 75 -6.8580 2.00000 76 -6.8472 2.00000 77 -6.5242 2.00000 78 -6.5007 2.00000 79 -6.4151 2.00000 80 -6.4029 2.00000 81 -6.1186 2.00000 82 -6.0961 2.00000 83 -5.9516 2.00000 84 -5.9507 2.00000 85 -5.3173 2.00000 86 -5.2986 2.00000 87 -5.2081 2.00000 88 -5.2076 2.00000 89 -5.1352 2.00000 90 -5.1106 2.00000 91 -5.0895 2.00000 92 -5.0201 2.00000 93 -5.0040 2.00000 94 -4.9970 2.00000 95 -4.9542 2.00000 96 -4.8970 2.00000 97 -4.8877 2.00000 98 -4.7911 2.00000 99 -4.7293 2.00000 100 -4.6795 2.00000 101 -4.5545 2.00000 102 -4.3660 2.00000 103 -4.3652 2.00000 104 -4.2819 2.00000 105 -3.9789 2.00000 106 -3.9286 2.00000 107 -3.8970 2.00000 108 -3.8410 2.00000 109 -3.7716 2.00000 110 -3.7314 2.00000 111 -3.6835 2.00000 112 -3.6631 2.00000 113 -3.5654 2.00000 114 -3.5432 2.00000 115 -3.4999 2.00000 116 -3.4853 2.00000 117 -3.4827 2.00000 118 -3.4739 2.00000 119 -3.4613 2.00000 120 -3.4553 2.00000 121 -3.3552 2.00000 122 -3.3396 2.00000 123 -3.3236 2.00000 124 -3.3131 2.00000 125 -3.0533 2.00000 126 -3.0498 2.00000 127 -2.7544 2.00000 128 -2.7501 2.00000 129 -2.5825 2.00000 130 -2.5597 2.00000 131 -2.5387 2.00000 132 -2.5072 2.00000 133 -2.4903 2.00000 134 -2.4165 2.00000 135 -2.4147 2.00000 136 -2.3431 2.00000 137 -2.2978 2.00000 138 -2.2836 2.00000 139 -2.2772 2.00000 140 -2.2651 2.00000 141 -2.1970 2.00000 142 -2.1901 2.00000 143 -2.0515 2.00000 144 -2.0056 2.00000 145 -1.9595 2.00000 146 -1.9132 2.00000 147 -1.8222 2.00000 148 -1.8038 2.00000 149 -1.7898 2.00000 150 -1.7397 2.00000 151 -1.7391 2.00000 152 -1.7088 2.00000 153 -1.7063 2.00000 154 -1.6711 2.00000 155 -1.6670 2.00000 156 -1.6607 2.00000 157 -1.6323 2.00000 158 -1.6028 2.00000 159 -1.5899 2.00000 160 -1.5796 2.00000 161 5.8668 0.00000 162 5.8717 0.00000 163 6.0348 0.00000 164 6.0696 0.00000 165 6.2511 0.00000 166 6.2915 0.00000 167 6.3889 0.00000 168 6.6071 0.00000 169 6.6288 0.00000 170 6.7987 0.00000 171 6.8823 0.00000 172 6.9433 0.00000 173 7.0651 0.00000 174 7.1373 0.00000 175 7.2111 0.00000 176 7.2710 0.00000 177 7.3334 0.00000 178 7.4449 0.00000 179 7.4501 0.00000 180 7.4764 0.00000 181 7.5001 0.00000 182 7.5510 0.00000 183 7.6116 0.00000 184 7.7031 0.00000 185 7.7877 0.00000 186 7.7964 0.00000 187 7.8398 0.00000 188 7.8555 0.00000 189 7.9091 0.00000 190 8.0142 0.00000 191 8.0714 0.00000 192 8.2263 0.00000 193 8.2318 0.00000 194 8.4700 0.00000 195 8.5214 0.00000 196 8.5448 0.00000 197 8.5938 0.00000 198 8.7068 0.00000 199 8.8125 0.00000 200 8.9170 0.00000 201 8.9658 0.00000 202 9.2956 0.00000 203 9.3170 0.00000 204 9.5788 0.00000 205 9.6713 0.00000 206 9.7248 0.00000 207 10.0065 0.00000 208 10.0074 0.00000 209 10.0368 0.00000 210 10.0636 0.00000 211 10.1234 0.00000 212 10.1866 0.00000 213 10.3150 0.00000 214 10.3587 0.00000 215 10.4839 0.00000 216 10.5247 0.00000 217 10.6558 0.00000 218 10.7596 0.00000 219 10.7714 0.00000 220 10.8533 0.00000 221 10.8629 0.00000 222 10.9610 0.00000 223 11.0078 0.00000 224 11.1553 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1379 2.00000 2 -24.1373 2.00000 3 -24.1365 2.00000 4 -24.1353 2.00000 5 -20.5465 2.00000 6 -20.5448 2.00000 7 -20.4538 2.00000 8 -20.4445 2.00000 9 -20.3144 2.00000 10 -20.3028 2.00000 11 -20.2877 2.00000 12 -20.2592 2.00000 13 -20.2249 2.00000 14 -20.1760 2.00000 15 -20.1435 2.00000 16 -20.1283 2.00000 17 -20.1130 2.00000 18 -20.0859 2.00000 19 -20.0555 2.00000 20 -20.0381 2.00000 21 -20.0191 2.00000 22 -20.0126 2.00000 23 -19.9802 2.00000 24 -19.9492 2.00000 25 -19.9249 2.00000 26 -19.9041 2.00000 27 -19.8730 2.00000 28 -19.8483 2.00000 29 -19.7791 2.00000 30 -19.7534 2.00000 31 -19.7440 2.00000 32 -19.7215 2.00000 33 -19.7062 2.00000 34 -19.6897 2.00000 35 -19.6684 2.00000 36 -19.6452 2.00000 37 -19.5283 2.00000 38 -19.5117 2.00000 39 -19.4820 2.00000 40 -19.4622 2.00000 41 -10.2762 2.00000 42 -10.2085 2.00000 43 -10.1924 2.00000 44 -10.1163 2.00000 45 -8.6877 2.00000 46 -8.6464 2.00000 47 -8.6081 2.00000 48 -8.5139 2.00000 49 -8.4896 2.00000 50 -8.4569 2.00000 51 -8.4154 2.00000 52 -8.3797 2.00000 53 -8.3483 2.00000 54 -8.3160 2.00000 55 -8.2973 2.00000 56 -8.2099 2.00000 57 -8.1879 2.00000 58 -8.1647 2.00000 59 -8.1136 2.00000 60 -8.0741 2.00000 61 -8.0681 2.00000 62 -8.0304 2.00000 63 -7.9880 2.00000 64 -7.9641 2.00000 65 -7.8133 2.00000 66 -7.7906 2.00000 67 -7.6533 2.00000 68 -7.5753 2.00000 69 -7.1311 2.00000 70 -7.0633 2.00000 71 -6.9930 2.00000 72 -6.9190 2.00000 73 -6.9020 2.00000 74 -6.8674 2.00000 75 -6.8388 2.00000 76 -6.7448 2.00000 77 -6.6514 2.00000 78 -6.5651 2.00000 79 -6.5181 2.00000 80 -6.4435 2.00000 81 -6.1805 2.00000 82 -6.1766 2.00000 83 -5.9824 2.00000 84 -5.9737 2.00000 85 -5.3818 2.00000 86 -5.3610 2.00000 87 -5.2573 2.00000 88 -5.1325 2.00000 89 -5.0816 2.00000 90 -5.0500 2.00000 91 -4.9851 2.00000 92 -4.9690 2.00000 93 -4.8983 2.00000 94 -4.8491 2.00000 95 -4.7955 2.00000 96 -4.7745 2.00000 97 -4.7119 2.00000 98 -4.6646 2.00000 99 -4.6256 2.00000 100 -4.5868 2.00000 101 -4.4585 2.00000 102 -4.4570 2.00000 103 -4.4182 2.00000 104 -4.3733 2.00000 105 -3.9755 2.00000 106 -3.9656 2.00000 107 -3.9073 2.00000 108 -3.8801 2.00000 109 -3.8248 2.00000 110 -3.7984 2.00000 111 -3.7697 2.00000 112 -3.7558 2.00000 113 -3.7009 2.00000 114 -3.5708 2.00000 115 -3.5531 2.00000 116 -3.4991 2.00000 117 -3.4911 2.00000 118 -3.4781 2.00000 119 -3.4341 2.00000 120 -3.4161 2.00000 121 -3.3765 2.00000 122 -3.3512 2.00000 123 -3.3256 2.00000 124 -3.3198 2.00000 125 -3.0880 2.00000 126 -3.0782 2.00000 127 -2.7985 2.00000 128 -2.7898 2.00000 129 -2.6852 2.00000 130 -2.5874 2.00000 131 -2.5551 2.00000 132 -2.5086 2.00000 133 -2.4876 2.00000 134 -2.3657 2.00000 135 -2.3440 2.00000 136 -2.3169 2.00000 137 -2.2944 2.00000 138 -2.2905 2.00000 139 -2.2578 2.00000 140 -2.2090 2.00000 141 -2.1851 2.00000 142 -2.1295 2.00000 143 -2.0449 2.00000 144 -2.0255 2.00000 145 -1.9597 2.00000 146 -1.8947 2.00000 147 -1.8284 2.00000 148 -1.8178 2.00000 149 -1.7823 2.00000 150 -1.7731 2.00000 151 -1.7378 2.00000 152 -1.7153 2.00000 153 -1.7114 2.00000 154 -1.6903 2.00000 155 -1.6826 2.00000 156 -1.6542 2.00000 157 -1.6194 2.00000 158 -1.6073 2.00000 159 -1.5958 2.00000 160 -1.4908 2.00000 161 5.3434 0.00000 162 5.4743 0.00000 163 5.7116 0.00000 164 5.9912 0.00000 165 6.0494 0.00000 166 6.1897 0.00000 167 6.3027 0.00000 168 6.5539 0.00000 169 6.6996 0.00000 170 6.7672 0.00000 171 6.8015 0.00000 172 7.1023 0.00000 173 7.1490 0.00000 174 7.2194 0.00000 175 7.3253 0.00000 176 7.3437 0.00000 177 7.4055 0.00000 178 7.4565 0.00000 179 7.4861 0.00000 180 7.5537 0.00000 181 7.5908 0.00000 182 7.6681 0.00000 183 7.7210 0.00000 184 7.7833 0.00000 185 7.8570 0.00000 186 7.9263 0.00000 187 8.0046 0.00000 188 8.0318 0.00000 189 8.1155 0.00000 190 8.2142 0.00000 191 8.2544 0.00000 192 8.4078 0.00000 193 8.5003 0.00000 194 8.5939 0.00000 195 8.7062 0.00000 196 8.7993 0.00000 197 8.8399 0.00000 198 9.0054 0.00000 199 9.0498 0.00000 200 9.1426 0.00000 201 9.3040 0.00000 202 9.4135 0.00000 203 9.4486 0.00000 204 9.5052 0.00000 205 9.5625 0.00000 206 9.6800 0.00000 207 9.7414 0.00000 208 9.8613 0.00000 209 9.9022 0.00000 210 10.0060 0.00000 211 10.0546 0.00000 212 10.0600 0.00000 213 10.1492 0.00000 214 10.2865 0.00000 215 10.4283 0.00000 216 10.4497 0.00000 217 10.5101 0.00000 218 10.5768 0.00000 219 10.5852 0.00000 220 10.6230 0.00000 221 10.6751 0.00000 222 10.7821 0.00000 223 10.8495 0.00000 224 10.9132 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.992 9.582 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 9.582 30.497 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 7.065 0.001 -0.000 10.433 0.001 -0.001 -0.000 -0.000 0.001 7.065 0.001 0.001 10.433 0.001 -0.000 -0.000 -0.000 0.001 7.066 -0.001 0.001 10.434 -0.000 -0.000 10.433 0.001 -0.001 14.544 0.002 -0.001 -0.000 -0.000 0.001 10.433 0.001 0.002 14.545 0.001 -0.000 -0.000 -0.001 0.001 10.434 -0.001 0.001 14.547 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.001 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.901 -0.046 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.001 0.006 -0.003 -0.046 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.110 -0.001 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.109 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.002 0.105 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.011 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011 0.045 -0.012 0.004 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.012 0.019 0.005 -0.012 0.006 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.014 -0.015 -0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.012 -0.015 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2853572 Edisp (eV): -5.81774 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.25997 462.25997 462.25997 Ewald -3678.56740 -3129.62104 -3784.01704 -0.00000 -0.00000 991.57829 Hartree 2574.26463 2810.25603 2564.44219 -0.00002 0.00001 407.43708 E(xc) -1474.47186 -1471.92247 -1475.00619 0.00024 0.00004 3.52860 Local -3398.75934 -4106.37949 -3311.90973 0.00312 -0.00006 -1245.66383 n-local -851.08950 -853.08497 -853.68067 -0.00068 0.00028 3.59399 augment 214.85488 210.16039 216.68013 -0.00213 -0.00033 -9.83279 Kinetic 6159.05151 6087.08681 6189.49432 -0.00022 0.00003 -150.52902 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.04301 -7.88761 -8.23240 0.00000 0.00000 0.24797 ------------------------------------------------------------------------------------- Total -0.50013 0.86762 0.03057 0.00000 0.00000 0.36028 in kB -0.93806 1.62735 0.05734 0.00000 0.00000 0.67577 external pressure = 0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.20 direct lattice vectors reciprocal lattice vectors 9.964621893 0.000000000 -0.039967928 0.100418962 -0.139389300 0.015937506 4.982310947 3.587075919 -0.019983964 0.000000000 0.278778599 0.000000000 -3.795228197 0.000000000 23.912956342 0.000167839 0.000000000 0.041844972 length of vectors 9.964702048 6.139294371 24.212253883 0.172532168 0.278778599 0.041845309 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.957E-14 -.582E-13 0.735E-13 0.112E-11 -.234E-11 -.112E-11 0.827E-24 0.000E+00 0.000E+00 -.196E-12 0.364E-12 -.646E-12 0.323E-13 0.134E-12 0.124E-12 0.156E-13 0.139E-12 0.914E-12 -.124E-23 0.000E+00 0.000E+00 0.354E-12 -.420E-12 0.349E-13 -.138E-06 -.164E+01 0.654E-05 -.829E-11 0.126E+01 -.422E-11 0.638E-17 0.392E+00 0.754E-19 0.576E-07 -.311E-02 -.323E-06 0.138E-06 0.164E+01 -.654E-05 0.332E-11 -.126E+01 0.575E-12 -.203E-17 -.392E+00 -.106E-18 -.576E-07 0.311E-02 0.323E-06 -.944E+01 -.164E+01 -.264E+02 0.102E+02 0.151E+01 0.266E+02 -.723E+00 0.158E+00 -.169E+00 -.809E-02 -.651E-02 -.807E-02 0.944E+01 -.164E+01 0.264E+02 -.102E+02 0.151E+01 -.266E+02 0.723E+00 0.158E+00 0.169E+00 0.809E-02 -.651E-02 0.807E-02 0.944E+01 0.164E+01 0.264E+02 -.102E+02 -.151E+01 -.266E+02 0.723E+00 -.158E+00 0.169E+00 0.809E-02 0.651E-02 0.807E-02 -.944E+01 0.164E+01 -.264E+02 0.102E+02 -.151E+01 0.266E+02 -.723E+00 -.158E+00 -.169E+00 -.809E-02 0.651E-02 -.807E-02 0.139E+03 -.155E+03 -.606E+02 -.167E+03 0.185E+03 0.699E+02 0.281E+02 -.291E+02 -.923E+01 0.309E-01 0.375E-01 -.381E-01 -.139E+03 -.155E+03 0.606E+02 0.167E+03 0.185E+03 -.699E+02 -.281E+02 -.291E+02 0.923E+01 -.309E-01 0.375E-01 0.380E-01 -.139E+03 0.155E+03 0.606E+02 0.167E+03 -.185E+03 -.699E+02 -.281E+02 0.291E+02 0.923E+01 -.309E-01 -.375E-01 0.381E-01 0.139E+03 0.155E+03 -.606E+02 -.167E+03 -.185E+03 0.699E+02 0.281E+02 0.291E+02 -.923E+01 0.309E-01 -.375E-01 -.380E-01 -.158E+03 0.423E+01 -.173E+03 0.188E+03 -.486E+01 0.204E+03 -.299E+02 0.646E+00 -.311E+02 -.949E-02 -.413E-01 0.472E-02 0.158E+03 0.423E+01 0.173E+03 -.188E+03 -.486E+01 -.204E+03 0.299E+02 0.646E+00 0.311E+02 0.949E-02 -.413E-01 -.473E-02 0.158E+03 -.423E+01 0.173E+03 -.188E+03 0.486E+01 -.204E+03 0.299E+02 -.646E+00 0.311E+02 0.949E-02 0.413E-01 -.472E-02 -.158E+03 -.423E+01 -.173E+03 0.188E+03 0.486E+01 0.204E+03 -.299E+02 -.646E+00 -.311E+02 -.949E-02 0.413E-01 0.473E-02 -.110E+03 -.622E+02 0.201E+03 0.127E+03 0.715E+02 -.239E+03 -.169E+02 -.925E+01 0.379E+02 0.187E-01 0.441E-01 -.588E-01 0.110E+03 -.622E+02 -.201E+03 -.127E+03 0.715E+02 0.239E+03 0.169E+02 -.925E+01 -.379E+02 -.187E-01 0.441E-01 0.588E-01 0.110E+03 0.622E+02 -.201E+03 -.127E+03 -.715E+02 0.239E+03 0.169E+02 0.925E+01 -.379E+02 -.187E-01 -.441E-01 0.588E-01 -.110E+03 0.622E+02 0.201E+03 0.127E+03 -.715E+02 -.239E+03 -.169E+02 0.925E+01 0.379E+02 0.187E-01 -.441E-01 -.588E-01 0.977E+02 0.210E+03 -.164E+02 -.117E+03 -.247E+03 0.150E+02 0.197E+02 0.374E+02 0.143E+01 0.978E-02 -.372E-02 -.376E-02 -.977E+02 0.210E+03 0.164E+02 0.117E+03 -.247E+03 -.150E+02 -.197E+02 0.374E+02 -.143E+01 -.978E-02 -.372E-02 0.375E-02 -.977E+02 -.210E+03 0.164E+02 0.117E+03 0.247E+03 -.150E+02 -.197E+02 -.374E+02 -.143E+01 -.978E-02 0.372E-02 0.376E-02 0.977E+02 -.210E+03 -.164E+02 -.117E+03 0.247E+03 0.150E+02 0.197E+02 -.374E+02 0.143E+01 0.978E-02 0.372E-02 -.375E-02 -.332E+02 -.252E+02 0.441E+02 0.398E+02 0.142E+02 -.771E+02 -.663E+01 0.110E+02 0.330E+02 0.843E-02 -.371E-02 -.278E-01 0.332E+02 -.252E+02 -.441E+02 -.398E+02 0.142E+02 0.771E+02 0.663E+01 0.110E+02 -.330E+02 -.843E-02 -.371E-02 0.278E-01 0.332E+02 0.252E+02 -.441E+02 -.398E+02 -.142E+02 0.771E+02 0.663E+01 -.110E+02 -.330E+02 -.843E-02 0.371E-02 0.278E-01 -.332E+02 0.252E+02 0.441E+02 0.398E+02 -.142E+02 -.771E+02 -.663E+01 -.110E+02 0.330E+02 0.843E-02 0.371E-02 -.278E-01 0.438E+02 -.326E+02 -.447E+01 -.565E+02 0.643E+02 -.457E+01 0.126E+02 -.317E+02 0.905E+01 0.134E-01 0.637E-02 -.403E-01 -.438E+02 -.326E+02 0.447E+01 0.565E+02 0.643E+02 0.457E+01 -.126E+02 -.317E+02 -.905E+01 -.134E-01 0.638E-02 0.402E-01 -.438E+02 0.326E+02 0.447E+01 0.565E+02 -.643E+02 0.457E+01 -.126E+02 0.317E+02 -.905E+01 -.134E-01 -.637E-02 0.403E-01 0.438E+02 0.326E+02 -.447E+01 -.565E+02 -.643E+02 -.457E+01 0.126E+02 0.317E+02 0.905E+01 0.134E-01 -.638E-02 -.402E-01 -.848E+01 0.506E+02 -.264E+02 0.390E+02 -.661E+02 0.237E+02 -.306E+02 0.155E+02 0.264E+01 -.404E-02 0.578E-03 0.821E-01 0.848E+01 0.506E+02 0.264E+02 -.390E+02 -.661E+02 -.237E+02 0.306E+02 0.155E+02 -.264E+01 0.404E-02 0.578E-03 -.821E-01 0.848E+01 -.506E+02 0.264E+02 -.390E+02 0.661E+02 -.237E+02 0.306E+02 -.155E+02 -.264E+01 0.404E-02 -.578E-03 -.821E-01 -.848E+01 -.506E+02 -.264E+02 0.390E+02 0.661E+02 0.237E+02 -.306E+02 -.155E+02 0.264E+01 -.404E-02 -.578E-03 0.821E-01 -.181E+01 0.472E+01 0.534E+02 0.603E+01 -.147E+02 -.873E+02 -.431E+01 0.991E+01 0.339E+02 0.497E-01 0.101E-01 0.118E-02 0.181E+01 0.472E+01 -.534E+02 -.603E+01 -.147E+02 0.873E+02 0.431E+01 0.991E+01 -.339E+02 -.497E-01 0.101E-01 -.118E-02 0.181E+01 -.472E+01 -.534E+02 -.603E+01 0.147E+02 0.873E+02 0.431E+01 -.991E+01 -.339E+02 -.497E-01 -.101E-01 -.118E-02 -.181E+01 -.472E+01 0.534E+02 0.603E+01 0.147E+02 -.873E+02 -.431E+01 -.991E+01 0.339E+02 0.497E-01 -.101E-01 0.118E-02 0.723E+00 -.266E+02 -.260E+01 0.134E+02 0.573E+02 0.482E+01 -.142E+02 -.307E+02 -.228E+01 0.741E-01 -.878E-02 0.333E-01 -.723E+00 -.266E+02 0.260E+01 -.134E+02 0.573E+02 -.482E+01 0.142E+02 -.307E+02 0.228E+01 -.741E-01 -.878E-02 -.333E-01 -.723E+00 0.266E+02 0.260E+01 -.134E+02 -.573E+02 -.482E+01 0.142E+02 0.307E+02 0.228E+01 -.741E-01 0.878E-02 -.333E-01 0.723E+00 0.266E+02 -.260E+01 0.134E+02 -.573E+02 0.482E+01 -.142E+02 0.307E+02 -.228E+01 0.741E-01 0.878E-02 0.333E-01 0.106E+02 -.759E+01 -.202E+02 -.943E+01 0.938E+01 0.540E+02 -.117E+01 -.176E+01 -.339E+02 0.118E-01 -.437E-01 -.113E-01 -.106E+02 -.759E+01 0.202E+02 0.943E+01 0.938E+01 -.540E+02 0.117E+01 -.176E+01 0.339E+02 -.118E-01 -.437E-01 0.113E-01 -.106E+02 0.759E+01 0.202E+02 0.943E+01 -.938E+01 -.540E+02 0.117E+01 0.176E+01 0.339E+02 -.118E-01 0.437E-01 0.113E-01 0.106E+02 0.759E+01 -.202E+02 -.943E+01 -.938E+01 0.540E+02 -.117E+01 0.176E+01 -.339E+02 0.118E-01 0.437E-01 -.113E-01 -.297E+02 0.193E+01 -.463E+02 0.339E+02 -.387E+01 0.526E+02 -.428E+01 0.199E+01 -.627E+01 0.286E-02 -.564E-03 -.335E-02 0.297E+02 0.193E+01 0.463E+02 -.339E+02 -.387E+01 -.526E+02 0.428E+01 0.199E+01 0.627E+01 -.286E-02 -.564E-03 0.335E-02 0.297E+02 -.193E+01 0.463E+02 -.339E+02 0.387E+01 -.526E+02 0.428E+01 -.199E+01 0.627E+01 -.286E-02 0.564E-03 0.335E-02 -.297E+02 -.193E+01 -.463E+02 0.339E+02 0.387E+01 0.526E+02 -.428E+01 -.199E+01 -.627E+01 0.286E-02 0.564E-03 -.335E-02 0.231E+02 -.464E+02 -.797E+01 -.279E+02 0.523E+02 0.958E+01 0.483E+01 -.583E+01 -.160E+01 0.284E-02 0.154E-02 -.521E-02 -.231E+02 -.464E+02 0.797E+01 0.279E+02 0.523E+02 -.958E+01 -.483E+01 -.583E+01 0.160E+01 -.284E-02 0.154E-02 0.521E-02 -.231E+02 0.464E+02 0.797E+01 0.279E+02 -.523E+02 -.958E+01 -.483E+01 0.583E+01 0.160E+01 -.284E-02 -.154E-02 0.521E-02 0.231E+02 0.464E+02 -.797E+01 -.279E+02 -.523E+02 0.958E+01 0.483E+01 0.583E+01 -.160E+01 0.284E-02 -.154E-02 -.521E-02 0.275E+02 0.440E+02 0.827E+01 -.315E+02 -.506E+02 -.880E+01 0.397E+01 0.658E+01 0.558E+00 0.103E-02 -.201E-02 -.369E-02 -.275E+02 0.440E+02 -.827E+01 0.315E+02 -.506E+02 0.880E+01 -.397E+01 0.658E+01 -.558E+00 -.103E-02 -.200E-02 0.369E-02 -.275E+02 -.440E+02 -.827E+01 0.315E+02 0.506E+02 0.880E+01 -.397E+01 -.658E+01 -.558E+00 -.103E-02 0.201E-02 0.369E-02 0.275E+02 -.440E+02 0.827E+01 -.315E+02 0.506E+02 -.880E+01 0.397E+01 -.658E+01 0.558E+00 0.103E-02 0.200E-02 -.369E-02 -.371E+02 0.172E+02 -.337E+02 0.437E+02 -.185E+02 0.379E+02 -.657E+01 0.134E+01 -.415E+01 -.527E-03 -.104E-03 -.437E-02 0.371E+02 0.172E+02 0.337E+02 -.437E+02 -.185E+02 -.379E+02 0.657E+01 0.134E+01 0.415E+01 0.527E-03 -.104E-03 0.437E-02 0.371E+02 -.172E+02 0.337E+02 -.437E+02 0.185E+02 -.379E+02 0.657E+01 -.134E+01 0.415E+01 0.527E-03 0.104E-03 0.437E-02 -.371E+02 -.172E+02 -.337E+02 0.437E+02 0.185E+02 0.379E+02 -.657E+01 -.134E+01 -.415E+01 -.527E-03 0.104E-03 -.437E-02 0.215E+02 -.249E+02 -.444E+02 -.236E+02 0.296E+02 0.505E+02 0.203E+01 -.478E+01 -.611E+01 0.123E-02 -.133E-02 -.160E-02 -.215E+02 -.249E+02 0.444E+02 0.236E+02 0.296E+02 -.505E+02 -.203E+01 -.478E+01 0.611E+01 -.123E-02 -.133E-02 0.160E-02 -.215E+02 0.249E+02 0.444E+02 0.236E+02 -.296E+02 -.505E+02 -.203E+01 0.478E+01 0.611E+01 -.123E-02 0.133E-02 0.160E-02 0.215E+02 0.249E+02 -.444E+02 -.236E+02 -.296E+02 0.505E+02 0.203E+01 0.478E+01 -.611E+01 0.123E-02 0.133E-02 -.160E-02 0.544E+02 0.170E+02 0.257E+02 -.607E+02 -.184E+02 -.307E+02 0.624E+01 0.142E+01 0.497E+01 -.229E-02 -.101E-02 0.149E-02 -.544E+02 0.170E+02 -.257E+02 0.607E+02 -.184E+02 0.307E+02 -.624E+01 0.142E+01 -.497E+01 0.229E-02 -.101E-02 -.149E-02 -.544E+02 -.170E+02 -.257E+02 0.607E+02 0.184E+02 0.307E+02 -.624E+01 -.142E+01 -.497E+01 0.229E-02 0.101E-02 -.149E-02 0.544E+02 -.170E+02 0.257E+02 -.607E+02 0.184E+02 -.307E+02 0.624E+01 -.142E+01 0.497E+01 -.229E-02 0.101E-02 0.149E-02 0.341E+02 0.256E+02 -.366E+02 -.391E+02 -.284E+02 0.420E+02 0.498E+01 0.282E+01 -.531E+01 0.284E-02 -.228E-02 0.563E-03 -.341E+02 0.256E+02 0.366E+02 0.391E+02 -.284E+02 -.420E+02 -.498E+01 0.282E+01 0.531E+01 -.284E-02 -.228E-02 -.563E-03 -.341E+02 -.256E+02 0.366E+02 0.391E+02 0.284E+02 -.420E+02 -.498E+01 -.282E+01 0.531E+01 -.284E-02 0.228E-02 -.563E-03 0.341E+02 -.256E+02 -.366E+02 -.391E+02 0.284E+02 0.420E+02 0.498E+01 -.282E+01 -.531E+01 0.284E-02 0.228E-02 0.563E-03 -.201E+02 -.444E+02 -.150E+02 0.233E+02 0.504E+02 0.181E+02 -.322E+01 -.598E+01 -.308E+01 0.233E-02 0.161E-02 0.173E-02 0.201E+02 -.444E+02 0.150E+02 -.233E+02 0.504E+02 -.181E+02 0.322E+01 -.598E+01 0.308E+01 -.233E-02 0.161E-02 -.173E-02 0.201E+02 0.444E+02 0.150E+02 -.233E+02 -.504E+02 -.181E+02 0.322E+01 0.598E+01 0.308E+01 -.233E-02 -.161E-02 -.173E-02 -.201E+02 0.444E+02 -.150E+02 0.233E+02 -.504E+02 0.181E+02 -.322E+01 0.598E+01 -.308E+01 0.233E-02 -.161E-02 0.173E-02 -.138E+02 0.464E+02 -.224E+02 0.166E+02 -.527E+02 0.261E+02 -.280E+01 0.626E+01 -.362E+01 0.324E-02 0.175E-02 0.471E-03 0.138E+02 0.464E+02 0.224E+02 -.166E+02 -.527E+02 -.261E+02 0.280E+01 0.626E+01 0.362E+01 -.324E-02 0.175E-02 -.471E-03 0.138E+02 -.464E+02 0.224E+02 -.166E+02 0.527E+02 -.261E+02 0.280E+01 -.626E+01 0.362E+01 -.324E-02 -.175E-02 -.471E-03 -.138E+02 -.464E+02 -.224E+02 0.166E+02 0.527E+02 0.261E+02 -.280E+01 -.626E+01 -.362E+01 0.324E-02 -.175E-02 0.471E-03 0.577E+02 0.135E+02 0.231E+02 -.649E+02 -.152E+02 -.264E+02 0.715E+01 0.168E+01 0.326E+01 0.299E-02 -.122E-02 0.432E-03 -.577E+02 0.135E+02 -.231E+02 0.649E+02 -.152E+02 0.264E+02 -.715E+01 0.168E+01 -.326E+01 -.299E-02 -.122E-02 -.433E-03 -.577E+02 -.135E+02 -.231E+02 0.649E+02 0.152E+02 0.264E+02 -.715E+01 -.168E+01 -.326E+01 -.299E-02 0.122E-02 -.432E-03 0.577E+02 -.135E+02 0.231E+02 -.649E+02 0.152E+02 -.264E+02 0.715E+01 -.168E+01 0.326E+01 0.299E-02 0.122E-02 0.433E-03 0.728E+01 0.408E+02 0.364E+02 -.828E+01 -.475E+02 -.405E+02 0.999E+00 0.673E+01 0.409E+01 0.156E-02 -.811E-03 -.678E-03 -.728E+01 0.408E+02 -.364E+02 0.828E+01 -.475E+02 0.405E+02 -.999E+00 0.673E+01 -.409E+01 -.156E-02 -.811E-03 0.677E-03 -.728E+01 -.408E+02 -.364E+02 0.828E+01 0.475E+02 0.405E+02 -.999E+00 -.673E+01 -.409E+01 -.156E-02 0.811E-03 0.678E-03 0.728E+01 -.408E+02 0.364E+02 -.828E+01 0.475E+02 -.405E+02 0.999E+00 -.673E+01 0.409E+01 0.156E-02 0.811E-03 -.677E-03 0.504E+01 -.392E+02 0.372E+02 -.555E+01 0.455E+02 -.418E+02 0.510E+00 -.637E+01 0.464E+01 -.179E-04 -.118E-03 -.344E-02 -.504E+01 -.392E+02 -.372E+02 0.555E+01 0.455E+02 0.418E+02 -.510E+00 -.637E+01 -.464E+01 0.178E-04 -.118E-03 0.344E-02 -.504E+01 0.392E+02 -.372E+02 0.555E+01 -.455E+02 0.418E+02 -.510E+00 0.637E+01 -.464E+01 0.179E-04 0.118E-03 0.344E-02 0.504E+01 0.392E+02 0.372E+02 -.555E+01 -.455E+02 -.418E+02 0.510E+00 0.637E+01 0.464E+01 -.178E-04 0.118E-03 -.344E-02 ----------------------------------------------------------------------------------------------- 0.362E-10 0.100E-10 0.446E-11 0.568E-13 0.782E-13 -.924E-13 0.555E-14 -.533E-14 0.204E-13 0.167E-10 -.237E-11 -.897E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.89761 0.00000 11.95648 0.000000 0.000000 0.000000 4.03350 3.15878 5.95826 0.000000 -0.005097 0.000000 7.11820 0.42830 17.89475 0.000000 0.005097 0.000000 8.19748 3.20419 2.91071 0.000589 0.020000 0.029009 9.83415 3.20419 8.96583 -0.000589 0.020000 -0.029009 2.95423 0.38289 20.94229 -0.000589 -0.020000 -0.029009 1.31755 0.38289 14.88717 0.000589 -0.020000 0.029009 2.21437 0.68221 3.24229 -0.086438 0.057632 0.026693 5.85264 0.68221 8.67422 0.086438 0.057632 -0.026693 8.93734 2.90487 20.61072 0.086438 -0.057632 -0.026693 5.29906 2.90487 15.17878 -0.086438 -0.057632 0.026693 9.22416 3.15833 3.97555 0.065028 -0.018421 0.071830 8.80747 3.15833 7.90099 -0.065028 -0.018421 -0.071830 1.92755 0.42874 19.87745 -0.065028 0.018421 -0.071830 2.34423 0.42874 15.95201 0.065028 0.018421 0.071830 8.83332 3.52203 1.59297 0.062711 0.022025 -0.129312 9.19831 3.52203 10.28358 -0.062711 0.022025 0.129312 2.31839 0.06504 22.26004 -0.062711 -0.022025 0.129312 1.95339 0.06504 13.56943 0.062711 -0.022025 -0.129312 7.51204 1.88407 2.79206 -0.027613 -0.083720 0.017890 10.51959 1.88407 9.08448 0.027613 -0.083720 -0.017890 3.63966 1.70301 21.06095 0.027613 0.083720 -0.017890 0.63212 1.70301 14.76852 -0.027613 0.083720 0.017890 10.69405 1.58687 1.06671 -0.042268 0.003430 -0.016783 7.33758 1.58687 10.80983 0.042268 0.003430 0.016783 0.45765 2.00020 22.78629 0.042268 -0.003430 0.016783 3.81413 2.00020 13.04317 -0.042268 -0.003430 -0.016783 5.08068 2.35180 1.63670 -0.072641 -0.029819 -0.030189 2.98632 2.35180 10.27981 0.072641 -0.029819 0.030189 6.07102 1.23528 22.21631 0.072641 0.029819 0.030189 8.16538 1.23528 13.57319 -0.072641 0.029819 -0.030189 7.99583 0.39011 0.47562 -0.059756 0.019926 0.002893 0.07118 0.39011 11.44089 0.059756 0.019926 -0.002893 -1.82644 -0.39011 23.39736 0.059756 -0.019926 -0.002893 6.09822 -0.39011 12.43210 -0.059756 -0.019926 0.002893 7.71577 1.06962 6.67299 -0.044630 -0.018195 -0.012459 10.31586 1.06962 5.20355 0.044630 -0.018195 0.012459 3.43593 2.51746 17.18001 0.044630 0.018195 0.012459 0.83585 2.51746 18.64946 -0.044630 0.018195 -0.012459 2.73355 1.75937 6.73944 -0.000476 -0.013785 -0.013110 5.33346 1.75937 5.17707 0.000476 -0.013785 0.013110 8.41816 1.82770 17.11356 0.000476 0.013785 0.013110 5.81824 1.82770 18.67593 -0.000476 0.013785 -0.013110 12.81237 3.16889 4.23549 -0.003193 -0.028984 -0.048628 5.21926 3.16889 7.64105 0.003193 -0.028984 0.048628 -1.66066 0.41819 19.61751 0.003193 0.028984 0.048628 5.93244 0.41819 16.21195 -0.003193 0.028984 -0.048628 1.25381 1.34963 1.90881 -0.017062 0.013795 -0.024353 6.81320 1.34963 10.00770 0.017062 0.013795 0.024353 -0.06673 2.23745 21.98416 0.017062 -0.013795 0.024353 4.33851 2.23745 13.84531 -0.017062 -0.013795 -0.024353 10.07879 2.32656 1.29824 0.030181 -0.032230 -0.020745 7.95284 2.32656 10.57830 -0.030181 -0.032230 0.020745 1.07291 1.26051 22.55476 -0.030181 0.032230 0.020745 3.19887 1.26051 13.27470 0.030181 0.032230 -0.020745 4.58849 1.49396 1.57578 0.010503 0.056944 -0.001895 3.47852 1.49396 10.34073 -0.010503 0.056944 0.001895 6.56322 2.09311 22.27722 -0.010503 -0.056944 0.001895 7.67318 2.09311 13.51228 0.010503 -0.056944 -0.001895 5.90188 2.16618 2.14891 -0.013820 0.005269 -0.000638 2.16513 2.16618 9.76760 0.013820 0.005269 0.000638 5.24982 1.42089 21.70409 0.013820 -0.005269 0.000638 8.98658 1.42089 14.08541 -0.013820 -0.005269 -0.000638 7.72575 0.98008 1.21410 0.031578 -0.018217 -0.019980 0.34125 0.98008 10.70241 -0.031578 -0.018217 0.019980 3.42595 2.60700 22.63890 -0.031578 0.018217 0.019980 10.81045 2.60700 13.15060 0.031578 0.018217 -0.019980 7.22847 0.23615 -0.11736 0.022565 0.005909 -0.011367 0.83854 0.23615 12.03387 -0.022565 0.005909 0.011367 7.71846 3.35093 0.05741 -0.022565 -0.005909 0.011367 10.31317 3.35093 11.81913 0.022565 -0.005909 -0.011367 7.08960 0.72340 7.35908 0.035890 -0.005526 0.023929 0.97741 0.72340 4.55743 -0.035890 -0.005526 -0.023929 4.06210 2.86368 16.49392 -0.035890 0.005526 -0.023929 10.17430 2.86368 19.29558 0.035890 0.005526 0.023929 8.14036 1.86448 7.10318 -0.001542 -0.024406 0.005783 9.89127 1.86448 4.77336 0.001542 -0.024406 -0.005783 3.01134 1.72260 16.74982 0.001542 0.024406 -0.005783 1.26044 1.72260 19.07965 -0.001542 0.024406 0.005783 3.07736 0.94970 7.19447 -0.016318 0.038293 -0.000084 4.98964 0.94970 4.72204 0.016318 0.038293 0.000084 8.07434 2.63738 16.65854 0.016318 -0.038293 0.000084 6.16206 2.63738 19.13096 -0.016318 -0.038293 -0.000084 1.86274 1.53513 6.34100 -0.039481 0.001716 -0.045834 6.20427 1.53513 5.57551 0.039481 0.001716 0.045834 -0.67565 2.05195 17.55197 0.039481 -0.001716 0.045834 4.94743 2.05195 18.27750 -0.039481 -0.001716 -0.045834 2.72522 2.34511 3.74835 0.013868 0.030176 0.012316 5.34179 2.34511 8.16816 -0.013868 0.030176 -0.012316 -1.53814 1.24197 20.14462 -0.013868 -0.030176 -0.012316 5.80992 1.24197 15.68485 0.013868 -0.030176 0.012316 7.76814 0.36500 3.65821 0.015999 0.000066 0.027283 0.29887 0.36500 8.25830 -0.015999 0.000066 -0.027283 3.38356 3.22207 20.19480 -0.015999 -0.000066 -0.027283 10.85284 3.22207 15.59470 0.015999 -0.000066 0.027283 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5606084258 eV energy without entropy= -511.5606084258 energy(sigma->0) = -511.56060843 d Force = 0.3394024E-02[ 0.246E-03, 0.654E-02] d Energy = 0.4150286E-02-0.756E-03 d Force =-0.1807743E+01[-0.181E+01,-0.181E+01] d Ewald = 0.2353691E+00-0.204E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1774334E-02 (-0.3043339E-01) number of electron 320.0000004 magnetization augmentation part 24.5190765 magnetization free energy = -0.505745415557E+03 energy without entropy= -0.505745415557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.3052595E-03 (-0.7078434E-03) number of electron 320.0000004 magnetization augmentation part 24.5190765 magnetization free energy = -0.505745720816E+03 energy without entropy= -0.505745720816E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9729 2 -38.9729 3 -39.2706 4 -39.2706 5 -95.7103 6 -95.7103 7 -95.7103 8 -95.7103 9 -75.3941 10 -75.3941 11 -75.3941 12 -75.3941 13 -75.3248 14 -75.3247 15 -75.3248 16 -75.3247 17 -75.3141 18 -75.3141 19 -75.3141 20 -75.3141 21 -75.3749 22 -75.3749 23 -75.3749 24 -75.3749 25 -75.2478 26 -75.2478 27 -75.2478 28 -75.2478 29 -75.0877 30 -75.0877 31 -75.0877 32 -75.0877 33 -75.3404 34 -75.3404 35 -75.3404 36 -75.3404 37 -75.6740 38 -75.6740 39 -75.6740 40 -75.6740 41 -75.3538 42 -75.3538 43 -75.3538 44 -75.3538 45 -75.4352 46 -75.4352 47 -75.4352 48 -75.4352 49 -38.8253 50 -38.8253 51 -38.8253 52 -38.8253 53 -38.7778 54 -38.7778 55 -38.7778 56 -38.7778 57 -38.5803 58 -38.5804 59 -38.5803 60 -38.5804 61 -38.7085 62 -38.7085 63 -38.7085 64 -38.7085 65 -38.9752 66 -38.9752 67 -38.9752 68 -38.9752 69 -38.9613 70 -38.9613 71 -38.9613 72 -38.9613 73 -39.1121 74 -39.1121 75 -39.1121 76 -39.1121 77 -38.8675 78 -38.8675 79 -38.8675 80 -38.8675 81 -38.7539 82 -38.7539 83 -38.7539 84 -38.7539 85 -38.9451 86 -38.9451 87 -38.9451 88 -38.9451 89 -38.9979 90 -38.9980 91 -38.9979 92 -38.9980 93 -38.9224 94 -38.9224 95 -38.9224 96 -38.9224 E-fermi : -1.1668 XC(G=0): -8.3567 alpha+bet : -6.8173 Fermi energy: -1.1667976033 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1223 2.00000 2 -24.1211 2.00000 3 -24.1199 2.00000 4 -24.1187 2.00000 5 -20.5807 2.00000 6 -20.5711 2.00000 7 -20.4025 2.00000 8 -20.3546 2.00000 9 -20.2964 2.00000 10 -20.2566 2.00000 11 -20.1761 2.00000 12 -20.1747 2.00000 13 -20.1415 2.00000 14 -20.1411 2.00000 15 -20.1214 2.00000 16 -20.1131 2.00000 17 -20.0647 2.00000 18 -20.0622 2.00000 19 -20.0452 2.00000 20 -20.0019 2.00000 21 -19.9988 2.00000 22 -19.9730 2.00000 23 -19.9710 2.00000 24 -19.9266 2.00000 25 -19.9098 2.00000 26 -19.9077 2.00000 27 -19.8299 2.00000 28 -19.8157 2.00000 29 -19.7917 2.00000 30 -19.7889 2.00000 31 -19.7762 2.00000 32 -19.7699 2.00000 33 -19.7066 2.00000 34 -19.7009 2.00000 35 -19.6979 2.00000 36 -19.6919 2.00000 37 -19.6413 2.00000 38 -19.6257 2.00000 39 -19.6164 2.00000 40 -19.5968 2.00000 41 -10.0088 2.00000 42 -9.9729 2.00000 43 -9.9505 2.00000 44 -9.9125 2.00000 45 -8.7494 2.00000 46 -8.7367 2.00000 47 -8.6112 2.00000 48 -8.5799 2.00000 49 -8.5712 2.00000 50 -8.5639 2.00000 51 -8.5196 2.00000 52 -8.4987 2.00000 53 -8.4036 2.00000 54 -8.3901 2.00000 55 -8.3578 2.00000 56 -8.3144 2.00000 57 -8.2822 2.00000 58 -8.2625 2.00000 59 -8.2050 2.00000 60 -8.1507 2.00000 61 -8.0060 2.00000 62 -8.0004 2.00000 63 -7.9912 2.00000 64 -7.9389 2.00000 65 -7.8569 2.00000 66 -7.8411 2.00000 67 -7.8291 2.00000 68 -7.8137 2.00000 69 -7.2325 2.00000 70 -7.2195 2.00000 71 -7.1821 2.00000 72 -7.1821 2.00000 73 -7.0176 2.00000 74 -6.9481 2.00000 75 -6.8047 2.00000 76 -6.7047 2.00000 77 -6.5870 2.00000 78 -6.5552 2.00000 79 -6.4403 2.00000 80 -6.4359 2.00000 81 -5.9526 2.00000 82 -5.9515 2.00000 83 -5.8965 2.00000 84 -5.8776 2.00000 85 -5.4411 2.00000 86 -5.4247 2.00000 87 -5.2666 2.00000 88 -5.2420 2.00000 89 -5.0693 2.00000 90 -5.0633 2.00000 91 -4.8796 2.00000 92 -4.8029 2.00000 93 -4.7986 2.00000 94 -4.7870 2.00000 95 -4.7378 2.00000 96 -4.7233 2.00000 97 -4.6437 2.00000 98 -4.6376 2.00000 99 -4.5934 2.00000 100 -4.4625 2.00000 101 -4.4598 2.00000 102 -4.4295 2.00000 103 -4.3131 2.00000 104 -4.2940 2.00000 105 -3.8633 2.00000 106 -3.8176 2.00000 107 -3.7832 2.00000 108 -3.7786 2.00000 109 -3.7643 2.00000 110 -3.7250 2.00000 111 -3.7102 2.00000 112 -3.7086 2.00000 113 -3.6176 2.00000 114 -3.5966 2.00000 115 -3.5447 2.00000 116 -3.4889 2.00000 117 -3.4373 2.00000 118 -3.4190 2.00000 119 -3.4143 2.00000 120 -3.4060 2.00000 121 -3.3775 2.00000 122 -3.3740 2.00000 123 -3.3577 2.00000 124 -3.3535 2.00000 125 -3.0652 2.00000 126 -3.0559 2.00000 127 -3.0491 2.00000 128 -3.0475 2.00000 129 -2.8130 2.00000 130 -2.8105 2.00000 131 -2.4327 2.00000 132 -2.4252 2.00000 133 -2.3828 2.00000 134 -2.3645 2.00000 135 -2.3594 2.00000 136 -2.3406 2.00000 137 -2.2430 2.00000 138 -2.2076 2.00000 139 -2.1812 2.00000 140 -2.1770 2.00000 141 -2.1457 2.00000 142 -2.0687 2.00000 143 -2.0502 2.00000 144 -1.9953 2.00000 145 -1.8182 2.00000 146 -1.8108 2.00000 147 -1.8012 2.00000 148 -1.7812 2.00000 149 -1.7484 2.00000 150 -1.7436 2.00000 151 -1.7371 2.00000 152 -1.7232 2.00000 153 -1.7181 2.00000 154 -1.7126 2.00000 155 -1.7099 2.00000 156 -1.6977 2.00000 157 -1.6747 2.00000 158 -1.6157 2.00000 159 -1.5436 2.00000 160 -1.5216 2.00000 161 3.8934 0.00000 162 4.3293 0.00000 163 4.3722 0.00000 164 5.2088 0.00000 165 5.7605 0.00000 166 6.3853 0.00000 167 6.8410 0.00000 168 6.9213 0.00000 169 6.9246 0.00000 170 7.1255 0.00000 171 7.1356 0.00000 172 7.2057 0.00000 173 7.2233 0.00000 174 7.2513 0.00000 175 7.3025 0.00000 176 7.3245 0.00000 177 7.4455 0.00000 178 7.4517 0.00000 179 7.6289 0.00000 180 7.8380 0.00000 181 7.8615 0.00000 182 7.9452 0.00000 183 8.0118 0.00000 184 8.0531 0.00000 185 8.1812 0.00000 186 8.2027 0.00000 187 8.2687 0.00000 188 8.3510 0.00000 189 8.5404 0.00000 190 8.5641 0.00000 191 8.6146 0.00000 192 8.6970 0.00000 193 8.7072 0.00000 194 8.7349 0.00000 195 9.0312 0.00000 196 9.0384 0.00000 197 9.0460 0.00000 198 9.2000 0.00000 199 9.2101 0.00000 200 9.2207 0.00000 201 9.2644 0.00000 202 9.3791 0.00000 203 9.4491 0.00000 204 9.5395 0.00000 205 9.5500 0.00000 206 9.6165 0.00000 207 9.6279 0.00000 208 9.6589 0.00000 209 9.8199 0.00000 210 9.8302 0.00000 211 9.8746 0.00000 212 9.8803 0.00000 213 10.1617 0.00000 214 10.2795 0.00000 215 10.3245 0.00000 216 10.3516 0.00000 217 10.4026 0.00000 218 10.4570 0.00000 219 10.4837 0.00000 220 10.5866 0.00000 221 10.6757 0.00000 222 10.6773 0.00000 223 10.7040 0.00000 224 10.7812 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1166 2.00000 2 -24.1157 2.00000 3 -24.1149 2.00000 4 -24.1135 2.00000 5 -20.5547 2.00000 6 -20.5523 2.00000 7 -20.4264 2.00000 8 -20.4072 2.00000 9 -20.3208 2.00000 10 -20.3071 2.00000 11 -20.2661 2.00000 12 -20.2393 2.00000 13 -20.1984 2.00000 14 -20.1493 2.00000 15 -20.1361 2.00000 16 -20.1133 2.00000 17 -20.0966 2.00000 18 -20.0729 2.00000 19 -20.0548 2.00000 20 -20.0338 2.00000 21 -20.0187 2.00000 22 -20.0076 2.00000 23 -19.9924 2.00000 24 -19.9123 2.00000 25 -19.9042 2.00000 26 -19.8878 2.00000 27 -19.8673 2.00000 28 -19.8490 2.00000 29 -19.7762 2.00000 30 -19.7624 2.00000 31 -19.7425 2.00000 32 -19.7315 2.00000 33 -19.7094 2.00000 34 -19.6929 2.00000 35 -19.6644 2.00000 36 -19.6557 2.00000 37 -19.5818 2.00000 38 -19.5386 2.00000 39 -19.5121 2.00000 40 -19.4856 2.00000 41 -10.2210 2.00000 42 -10.1697 2.00000 43 -10.1345 2.00000 44 -10.0722 2.00000 45 -8.7125 2.00000 46 -8.6928 2.00000 47 -8.5864 2.00000 48 -8.5442 2.00000 49 -8.5180 2.00000 50 -8.4508 2.00000 51 -8.4188 2.00000 52 -8.3663 2.00000 53 -8.3307 2.00000 54 -8.3200 2.00000 55 -8.2851 2.00000 56 -8.2674 2.00000 57 -8.1934 2.00000 58 -8.1875 2.00000 59 -8.1620 2.00000 60 -8.0938 2.00000 61 -8.0828 2.00000 62 -8.0532 2.00000 63 -8.0098 2.00000 64 -7.9424 2.00000 65 -7.9363 2.00000 66 -7.8719 2.00000 67 -7.7965 2.00000 68 -7.7034 2.00000 69 -7.1027 2.00000 70 -7.0858 2.00000 71 -6.9684 2.00000 72 -6.9510 2.00000 73 -6.8770 2.00000 74 -6.8553 2.00000 75 -6.7818 2.00000 76 -6.7711 2.00000 77 -6.6101 2.00000 78 -6.5787 2.00000 79 -6.5000 2.00000 80 -6.4940 2.00000 81 -6.1504 2.00000 82 -6.1478 2.00000 83 -5.9572 2.00000 84 -5.9516 2.00000 85 -5.3961 2.00000 86 -5.3834 2.00000 87 -5.2265 2.00000 88 -5.1039 2.00000 89 -5.0384 2.00000 90 -5.0218 2.00000 91 -4.9539 2.00000 92 -4.9392 2.00000 93 -4.8834 2.00000 94 -4.8075 2.00000 95 -4.6932 2.00000 96 -4.6874 2.00000 97 -4.6614 2.00000 98 -4.6077 2.00000 99 -4.5924 2.00000 100 -4.5590 2.00000 101 -4.4949 2.00000 102 -4.4555 2.00000 103 -4.4354 2.00000 104 -4.3889 2.00000 105 -3.9888 2.00000 106 -3.9614 2.00000 107 -3.8711 2.00000 108 -3.8392 2.00000 109 -3.8201 2.00000 110 -3.7775 2.00000 111 -3.7295 2.00000 112 -3.7178 2.00000 113 -3.6628 2.00000 114 -3.5618 2.00000 115 -3.5545 2.00000 116 -3.5246 2.00000 117 -3.4972 2.00000 118 -3.4680 2.00000 119 -3.4381 2.00000 120 -3.4169 2.00000 121 -3.3959 2.00000 122 -3.3669 2.00000 123 -3.3357 2.00000 124 -3.3115 2.00000 125 -3.1039 2.00000 126 -3.0995 2.00000 127 -2.8663 2.00000 128 -2.8528 2.00000 129 -2.7181 2.00000 130 -2.7002 2.00000 131 -2.4822 2.00000 132 -2.4508 2.00000 133 -2.4363 2.00000 134 -2.3883 2.00000 135 -2.3479 2.00000 136 -2.3135 2.00000 137 -2.3041 2.00000 138 -2.2706 2.00000 139 -2.2413 2.00000 140 -2.1836 2.00000 141 -2.1245 2.00000 142 -2.1220 2.00000 143 -2.0599 2.00000 144 -2.0163 2.00000 145 -1.9148 2.00000 146 -1.8782 2.00000 147 -1.8225 2.00000 148 -1.8093 2.00000 149 -1.7737 2.00000 150 -1.7571 2.00000 151 -1.7481 2.00000 152 -1.7363 2.00000 153 -1.7251 2.00000 154 -1.7050 2.00000 155 -1.7003 2.00000 156 -1.6630 2.00000 157 -1.6217 2.00000 158 -1.6075 2.00000 159 -1.5706 2.00000 160 -1.4804 2.00000 161 4.7046 0.00000 162 4.9675 0.00000 163 5.1534 0.00000 164 5.7232 0.00000 165 6.1777 0.00000 166 6.3322 0.00000 167 6.4935 0.00000 168 6.5095 0.00000 169 6.8813 0.00000 170 6.8924 0.00000 171 6.9376 0.00000 172 7.0248 0.00000 173 7.1611 0.00000 174 7.2370 0.00000 175 7.3631 0.00000 176 7.4333 0.00000 177 7.4773 0.00000 178 7.5169 0.00000 179 7.5824 0.00000 180 7.6258 0.00000 181 7.6819 0.00000 182 7.7184 0.00000 183 7.8683 0.00000 184 7.9520 0.00000 185 7.9950 0.00000 186 8.0493 0.00000 187 8.0703 0.00000 188 8.1389 0.00000 189 8.2597 0.00000 190 8.3245 0.00000 191 8.3794 0.00000 192 8.4732 0.00000 193 8.5083 0.00000 194 8.6328 0.00000 195 8.7713 0.00000 196 8.8628 0.00000 197 8.9282 0.00000 198 8.9859 0.00000 199 9.0828 0.00000 200 9.1487 0.00000 201 9.3337 0.00000 202 9.3975 0.00000 203 9.4237 0.00000 204 9.4287 0.00000 205 9.5499 0.00000 206 9.6676 0.00000 207 9.7351 0.00000 208 9.7965 0.00000 209 9.9258 0.00000 210 9.9901 0.00000 211 10.0622 0.00000 212 10.1798 0.00000 213 10.2290 0.00000 214 10.2915 0.00000 215 10.3738 0.00000 216 10.4073 0.00000 217 10.4690 0.00000 218 10.5097 0.00000 219 10.5895 0.00000 220 10.6329 0.00000 221 10.6765 0.00000 222 10.6973 0.00000 223 10.7833 0.00000 224 10.8834 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -24.1146 2.00000 2 -24.1138 2.00000 3 -24.1131 2.00000 4 -24.1122 2.00000 5 -20.5355 2.00000 6 -20.5321 2.00000 7 -20.4441 2.00000 8 -20.4396 2.00000 9 -20.3390 2.00000 10 -20.3246 2.00000 11 -20.2801 2.00000 12 -20.2638 2.00000 13 -20.1796 2.00000 14 -20.1680 2.00000 15 -20.1584 2.00000 16 -20.1256 2.00000 17 -20.0821 2.00000 18 -20.0656 2.00000 19 -20.0649 2.00000 20 -20.0524 2.00000 21 -20.0446 2.00000 22 -20.0167 2.00000 23 -19.9786 2.00000 24 -19.9714 2.00000 25 -19.9031 2.00000 26 -19.8766 2.00000 27 -19.8376 2.00000 28 -19.8251 2.00000 29 -19.7721 2.00000 30 -19.7512 2.00000 31 -19.7176 2.00000 32 -19.7085 2.00000 33 -19.6984 2.00000 34 -19.6886 2.00000 35 -19.6861 2.00000 36 -19.6809 2.00000 37 -19.5100 2.00000 38 -19.5091 2.00000 39 -19.4922 2.00000 40 -19.4917 2.00000 41 -10.2336 2.00000 42 -10.2308 2.00000 43 -10.1746 2.00000 44 -10.1711 2.00000 45 -8.6953 2.00000 46 -8.6433 2.00000 47 -8.6042 2.00000 48 -8.5068 2.00000 49 -8.4886 2.00000 50 -8.4570 2.00000 51 -8.4478 2.00000 52 -8.3971 2.00000 53 -8.3744 2.00000 54 -8.3513 2.00000 55 -8.2813 2.00000 56 -8.2413 2.00000 57 -8.2037 2.00000 58 -8.1718 2.00000 59 -8.1636 2.00000 60 -8.1358 2.00000 61 -8.0628 2.00000 62 -8.0539 2.00000 63 -7.9975 2.00000 64 -7.9430 2.00000 65 -7.7160 2.00000 66 -7.7147 2.00000 67 -7.6370 2.00000 68 -7.6337 2.00000 69 -7.1892 2.00000 70 -7.1811 2.00000 71 -7.0825 2.00000 72 -7.0561 2.00000 73 -6.7782 2.00000 74 -6.7615 2.00000 75 -6.7440 2.00000 76 -6.6877 2.00000 77 -6.6707 2.00000 78 -6.5709 2.00000 79 -6.4707 2.00000 80 -6.4354 2.00000 81 -6.1882 2.00000 82 -6.1872 2.00000 83 -5.9806 2.00000 84 -5.9765 2.00000 85 -5.3720 2.00000 86 -5.3645 2.00000 87 -5.2287 2.00000 88 -5.2183 2.00000 89 -5.0444 2.00000 90 -5.0252 2.00000 91 -4.9938 2.00000 92 -4.8816 2.00000 93 -4.8757 2.00000 94 -4.8568 2.00000 95 -4.7791 2.00000 96 -4.6986 2.00000 97 -4.6327 2.00000 98 -4.6082 2.00000 99 -4.5795 2.00000 100 -4.5282 2.00000 101 -4.4980 2.00000 102 -4.4783 2.00000 103 -4.3750 2.00000 104 -4.3668 2.00000 105 -4.0605 2.00000 106 -3.9995 2.00000 107 -3.9512 2.00000 108 -3.8424 2.00000 109 -3.8279 2.00000 110 -3.8086 2.00000 111 -3.7571 2.00000 112 -3.7316 2.00000 113 -3.7150 2.00000 114 -3.6241 2.00000 115 -3.5636 2.00000 116 -3.5131 2.00000 117 -3.4984 2.00000 118 -3.4572 2.00000 119 -3.4222 2.00000 120 -3.4102 2.00000 121 -3.3866 2.00000 122 -3.3581 2.00000 123 -3.3178 2.00000 124 -3.3019 2.00000 125 -3.0426 2.00000 126 -3.0304 2.00000 127 -2.9066 2.00000 128 -2.8907 2.00000 129 -2.6870 2.00000 130 -2.6850 2.00000 131 -2.5054 2.00000 132 -2.4908 2.00000 133 -2.4320 2.00000 134 -2.4176 2.00000 135 -2.3106 2.00000 136 -2.3001 2.00000 137 -2.2962 2.00000 138 -2.2726 2.00000 139 -2.1777 2.00000 140 -2.1749 2.00000 141 -2.1258 2.00000 142 -2.1232 2.00000 143 -2.0772 2.00000 144 -2.0418 2.00000 145 -1.9661 2.00000 146 -1.9448 2.00000 147 -1.8576 2.00000 148 -1.8024 2.00000 149 -1.7974 2.00000 150 -1.7673 2.00000 151 -1.7476 2.00000 152 -1.7423 2.00000 153 -1.7234 2.00000 154 -1.6956 2.00000 155 -1.6825 2.00000 156 -1.6558 2.00000 157 -1.5956 2.00000 158 -1.5724 2.00000 159 -1.5412 2.00000 160 -1.5313 2.00000 161 5.0340 0.00000 162 5.3597 0.00000 163 5.3836 0.00000 164 6.0542 0.00000 165 6.3282 0.00000 166 6.4598 0.00000 167 6.5923 0.00000 168 6.6054 0.00000 169 6.8307 0.00000 170 6.9085 0.00000 171 6.9300 0.00000 172 6.9947 0.00000 173 6.9997 0.00000 174 7.0338 0.00000 175 7.1980 0.00000 176 7.2405 0.00000 177 7.3615 0.00000 178 7.3870 0.00000 179 7.4858 0.00000 180 7.5251 0.00000 181 7.6490 0.00000 182 7.6505 0.00000 183 7.6857 0.00000 184 7.7819 0.00000 185 7.8423 0.00000 186 7.8829 0.00000 187 7.9064 0.00000 188 7.9520 0.00000 189 8.0160 0.00000 190 8.1187 0.00000 191 8.3744 0.00000 192 8.4131 0.00000 193 8.5415 0.00000 194 8.5675 0.00000 195 8.6930 0.00000 196 8.7329 0.00000 197 8.8451 0.00000 198 8.9906 0.00000 199 9.0611 0.00000 200 9.3621 0.00000 201 9.5004 0.00000 202 9.5118 0.00000 203 9.5501 0.00000 204 9.6286 0.00000 205 9.7128 0.00000 206 9.7315 0.00000 207 9.9401 0.00000 208 9.9546 0.00000 209 9.9813 0.00000 210 10.0956 0.00000 211 10.1192 0.00000 212 10.2410 0.00000 213 10.3003 0.00000 214 10.3174 0.00000 215 10.3620 0.00000 216 10.4040 0.00000 217 10.5594 0.00000 218 10.6231 0.00000 219 10.6267 0.00000 220 10.6342 0.00000 221 10.6924 0.00000 222 10.7517 0.00000 223 10.8116 0.00000 224 10.8312 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1185 2.00000 2 -24.1177 2.00000 3 -24.1164 2.00000 4 -24.1154 2.00000 5 -20.5628 2.00000 6 -20.5604 2.00000 7 -20.4062 2.00000 8 -20.3866 2.00000 9 -20.3215 2.00000 10 -20.2865 2.00000 11 -20.2225 2.00000 12 -20.2093 2.00000 13 -20.1988 2.00000 14 -20.1497 2.00000 15 -20.1243 2.00000 16 -20.1120 2.00000 17 -20.0814 2.00000 18 -20.0626 2.00000 19 -20.0514 2.00000 20 -20.0223 2.00000 21 -20.0171 2.00000 22 -19.9785 2.00000 23 -19.9756 2.00000 24 -19.9374 2.00000 25 -19.9122 2.00000 26 -19.9012 2.00000 27 -19.8621 2.00000 28 -19.8553 2.00000 29 -19.7884 2.00000 30 -19.7761 2.00000 31 -19.7576 2.00000 32 -19.7288 2.00000 33 -19.7183 2.00000 34 -19.6888 2.00000 35 -19.6755 2.00000 36 -19.6644 2.00000 37 -19.5968 2.00000 38 -19.5705 2.00000 39 -19.5526 2.00000 40 -19.5187 2.00000 41 -10.1364 2.00000 42 -10.0843 2.00000 43 -10.0639 2.00000 44 -10.0044 2.00000 45 -8.7195 2.00000 46 -8.7069 2.00000 47 -8.5774 2.00000 48 -8.5731 2.00000 49 -8.5383 2.00000 50 -8.4985 2.00000 51 -8.4447 2.00000 52 -8.4359 2.00000 53 -8.3541 2.00000 54 -8.3449 2.00000 55 -8.3202 2.00000 56 -8.2597 2.00000 57 -8.2107 2.00000 58 -8.1941 2.00000 59 -8.1859 2.00000 60 -8.1254 2.00000 61 -8.0578 2.00000 62 -8.0298 2.00000 63 -7.9621 2.00000 64 -7.9394 2.00000 65 -7.8907 2.00000 66 -7.8337 2.00000 67 -7.8240 2.00000 68 -7.7887 2.00000 69 -7.2176 2.00000 70 -7.1462 2.00000 71 -7.0394 2.00000 72 -6.9835 2.00000 73 -6.9606 2.00000 74 -6.9141 2.00000 75 -6.7748 2.00000 76 -6.7018 2.00000 77 -6.6383 2.00000 78 -6.6218 2.00000 79 -6.5508 2.00000 80 -6.5075 2.00000 81 -6.0603 2.00000 82 -6.0523 2.00000 83 -5.9260 2.00000 84 -5.9152 2.00000 85 -5.3914 2.00000 86 -5.3604 2.00000 87 -5.1681 2.00000 88 -5.1633 2.00000 89 -5.1132 2.00000 90 -5.0394 2.00000 91 -4.9193 2.00000 92 -4.8922 2.00000 93 -4.8513 2.00000 94 -4.8249 2.00000 95 -4.7591 2.00000 96 -4.7343 2.00000 97 -4.7043 2.00000 98 -4.6253 2.00000 99 -4.5801 2.00000 100 -4.5452 2.00000 101 -4.4914 2.00000 102 -4.4722 2.00000 103 -4.3673 2.00000 104 -4.3525 2.00000 105 -3.9091 2.00000 106 -3.8577 2.00000 107 -3.8274 2.00000 108 -3.7880 2.00000 109 -3.7788 2.00000 110 -3.7465 2.00000 111 -3.7156 2.00000 112 -3.7006 2.00000 113 -3.6390 2.00000 114 -3.6080 2.00000 115 -3.5408 2.00000 116 -3.4950 2.00000 117 -3.4628 2.00000 118 -3.4442 2.00000 119 -3.4287 2.00000 120 -3.4049 2.00000 121 -3.3859 2.00000 122 -3.3810 2.00000 123 -3.3420 2.00000 124 -3.3335 2.00000 125 -3.1023 2.00000 126 -3.0959 2.00000 127 -2.9175 2.00000 128 -2.9089 2.00000 129 -2.7473 2.00000 130 -2.7409 2.00000 131 -2.4555 2.00000 132 -2.4345 2.00000 133 -2.4082 2.00000 134 -2.3748 2.00000 135 -2.3591 2.00000 136 -2.3182 2.00000 137 -2.3045 2.00000 138 -2.2565 2.00000 139 -2.2343 2.00000 140 -2.1813 2.00000 141 -2.1235 2.00000 142 -2.1071 2.00000 143 -2.0405 2.00000 144 -2.0161 2.00000 145 -1.8883 2.00000 146 -1.8367 2.00000 147 -1.8197 2.00000 148 -1.7888 2.00000 149 -1.7610 2.00000 150 -1.7516 2.00000 151 -1.7380 2.00000 152 -1.7279 2.00000 153 -1.7248 2.00000 154 -1.6998 2.00000 155 -1.6850 2.00000 156 -1.6653 2.00000 157 -1.6588 2.00000 158 -1.6305 2.00000 159 -1.5673 2.00000 160 -1.5051 2.00000 161 4.3379 0.00000 162 4.6260 0.00000 163 4.8369 0.00000 164 5.4436 0.00000 165 5.9937 0.00000 166 6.4144 0.00000 167 6.6980 0.00000 168 6.7881 0.00000 169 6.9466 0.00000 170 6.9617 0.00000 171 7.0573 0.00000 172 7.1107 0.00000 173 7.1906 0.00000 174 7.2859 0.00000 175 7.3248 0.00000 176 7.3654 0.00000 177 7.4058 0.00000 178 7.4523 0.00000 179 7.6220 0.00000 180 7.6925 0.00000 181 7.8374 0.00000 182 7.8513 0.00000 183 7.9525 0.00000 184 7.9649 0.00000 185 8.0506 0.00000 186 8.0756 0.00000 187 8.1418 0.00000 188 8.2775 0.00000 189 8.3188 0.00000 190 8.4196 0.00000 191 8.4689 0.00000 192 8.5282 0.00000 193 8.6147 0.00000 194 8.7425 0.00000 195 8.7867 0.00000 196 8.8197 0.00000 197 8.8739 0.00000 198 8.9675 0.00000 199 9.0572 0.00000 200 9.2111 0.00000 201 9.2701 0.00000 202 9.3194 0.00000 203 9.4058 0.00000 204 9.4735 0.00000 205 9.5229 0.00000 206 9.6500 0.00000 207 9.6928 0.00000 208 9.7646 0.00000 209 9.8514 0.00000 210 9.9242 0.00000 211 10.0423 0.00000 212 10.0780 0.00000 213 10.2120 0.00000 214 10.2609 0.00000 215 10.3179 0.00000 216 10.3702 0.00000 217 10.4961 0.00000 218 10.5175 0.00000 219 10.5730 0.00000 220 10.5888 0.00000 221 10.6421 0.00000 222 10.6801 0.00000 223 10.7729 0.00000 224 10.8513 0.00000 k-point 5 : -0.3333 0.2500 0.0000 band No. band energies occupation 1 -24.1134 2.00000 2 -24.1130 2.00000 3 -24.1118 2.00000 4 -24.1110 2.00000 5 -20.5418 2.00000 6 -20.5415 2.00000 7 -20.4444 2.00000 8 -20.4411 2.00000 9 -20.3075 2.00000 10 -20.2852 2.00000 11 -20.2613 2.00000 12 -20.2369 2.00000 13 -20.2133 2.00000 14 -20.1720 2.00000 15 -20.1503 2.00000 16 -20.1390 2.00000 17 -20.1018 2.00000 18 -20.0724 2.00000 19 -20.0625 2.00000 20 -20.0413 2.00000 21 -20.0181 2.00000 22 -20.0011 2.00000 23 -19.9842 2.00000 24 -19.9620 2.00000 25 -19.9468 2.00000 26 -19.9202 2.00000 27 -19.8910 2.00000 28 -19.8639 2.00000 29 -19.7730 2.00000 30 -19.7671 2.00000 31 -19.7372 2.00000 32 -19.7132 2.00000 33 -19.7064 2.00000 34 -19.6671 2.00000 35 -19.6661 2.00000 36 -19.6374 2.00000 37 -19.5132 2.00000 38 -19.5026 2.00000 39 -19.4894 2.00000 40 -19.4630 2.00000 41 -10.2509 2.00000 42 -10.1964 2.00000 43 -10.1592 2.00000 44 -10.0986 2.00000 45 -8.6712 2.00000 46 -8.6436 2.00000 47 -8.5917 2.00000 48 -8.5239 2.00000 49 -8.5037 2.00000 50 -8.4728 2.00000 51 -8.4578 2.00000 52 -8.3910 2.00000 53 -8.3524 2.00000 54 -8.3093 2.00000 55 -8.2898 2.00000 56 -8.2238 2.00000 57 -8.1959 2.00000 58 -8.1303 2.00000 59 -8.1134 2.00000 60 -8.0787 2.00000 61 -8.0531 2.00000 62 -8.0140 2.00000 63 -7.9570 2.00000 64 -7.9169 2.00000 65 -7.7581 2.00000 66 -7.7190 2.00000 67 -7.6802 2.00000 68 -7.6668 2.00000 69 -7.1881 2.00000 70 -7.0998 2.00000 71 -7.0558 2.00000 72 -7.0307 2.00000 73 -6.9737 2.00000 74 -6.9543 2.00000 75 -6.7984 2.00000 76 -6.7874 2.00000 77 -6.6024 2.00000 78 -6.5779 2.00000 79 -6.5356 2.00000 80 -6.4778 2.00000 81 -6.1234 2.00000 82 -6.1178 2.00000 83 -5.9596 2.00000 84 -5.9435 2.00000 85 -5.3393 2.00000 86 -5.3252 2.00000 87 -5.2091 2.00000 88 -5.1236 2.00000 89 -5.1036 2.00000 90 -5.0585 2.00000 91 -5.0031 2.00000 92 -4.9760 2.00000 93 -4.9482 2.00000 94 -4.9142 2.00000 95 -4.8952 2.00000 96 -4.8152 2.00000 97 -4.7598 2.00000 98 -4.7278 2.00000 99 -4.6710 2.00000 100 -4.6267 2.00000 101 -4.4944 2.00000 102 -4.4327 2.00000 103 -4.3705 2.00000 104 -4.3478 2.00000 105 -3.9053 2.00000 106 -3.8931 2.00000 107 -3.8674 2.00000 108 -3.8440 2.00000 109 -3.8082 2.00000 110 -3.7399 2.00000 111 -3.7329 2.00000 112 -3.6821 2.00000 113 -3.6689 2.00000 114 -3.5511 2.00000 115 -3.5401 2.00000 116 -3.4886 2.00000 117 -3.4643 2.00000 118 -3.4598 2.00000 119 -3.4355 2.00000 120 -3.4217 2.00000 121 -3.3619 2.00000 122 -3.3611 2.00000 123 -3.3178 2.00000 124 -3.3118 2.00000 125 -3.0714 2.00000 126 -3.0689 2.00000 127 -2.8101 2.00000 128 -2.8007 2.00000 129 -2.6486 2.00000 130 -2.6122 2.00000 131 -2.5254 2.00000 132 -2.4977 2.00000 133 -2.4720 2.00000 134 -2.3865 2.00000 135 -2.3801 2.00000 136 -2.3290 2.00000 137 -2.2985 2.00000 138 -2.2906 2.00000 139 -2.2623 2.00000 140 -2.2434 2.00000 141 -2.1550 2.00000 142 -2.1155 2.00000 143 -2.0496 2.00000 144 -2.0254 2.00000 145 -1.9563 2.00000 146 -1.8867 2.00000 147 -1.8209 2.00000 148 -1.7993 2.00000 149 -1.7750 2.00000 150 -1.7689 2.00000 151 -1.7295 2.00000 152 -1.7094 2.00000 153 -1.6931 2.00000 154 -1.6888 2.00000 155 -1.6694 2.00000 156 -1.6576 2.00000 157 -1.6344 2.00000 158 -1.6261 2.00000 159 -1.6058 2.00000 160 -1.5268 2.00000 161 5.0942 0.00000 162 5.2295 0.00000 163 5.5344 0.00000 164 5.8409 0.00000 165 6.3434 0.00000 166 6.4125 0.00000 167 6.5022 0.00000 168 6.6522 0.00000 169 6.7799 0.00000 170 6.8086 0.00000 171 6.9403 0.00000 172 7.0609 0.00000 173 7.1419 0.00000 174 7.2045 0.00000 175 7.2461 0.00000 176 7.3452 0.00000 177 7.4204 0.00000 178 7.4341 0.00000 179 7.4558 0.00000 180 7.5685 0.00000 181 7.6130 0.00000 182 7.6241 0.00000 183 7.7447 0.00000 184 7.7821 0.00000 185 7.8360 0.00000 186 7.8851 0.00000 187 7.9175 0.00000 188 8.0220 0.00000 189 8.1245 0.00000 190 8.2079 0.00000 191 8.2403 0.00000 192 8.3179 0.00000 193 8.4232 0.00000 194 8.5547 0.00000 195 8.6025 0.00000 196 8.6910 0.00000 197 8.7971 0.00000 198 8.8753 0.00000 199 8.9246 0.00000 200 8.9587 0.00000 201 9.2230 0.00000 202 9.2861 0.00000 203 9.3392 0.00000 204 9.5633 0.00000 205 9.6804 0.00000 206 9.7067 0.00000 207 9.7914 0.00000 208 9.8100 0.00000 209 9.9863 0.00000 210 10.0194 0.00000 211 10.1053 0.00000 212 10.1423 0.00000 213 10.2302 0.00000 214 10.3419 0.00000 215 10.3865 0.00000 216 10.4240 0.00000 217 10.5157 0.00000 218 10.5312 0.00000 219 10.6253 0.00000 220 10.6333 0.00000 221 10.7387 0.00000 222 10.8477 0.00000 223 10.8640 0.00000 224 10.9031 0.00000 k-point 6 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1105 2.00000 2 -24.1099 2.00000 3 -24.1093 2.00000 4 -24.1086 2.00000 5 -20.5208 2.00000 6 -20.5196 2.00000 7 -20.4916 2.00000 8 -20.4903 2.00000 9 -20.2757 2.00000 10 -20.2466 2.00000 11 -20.2369 2.00000 12 -20.2284 2.00000 13 -20.2086 2.00000 14 -20.1874 2.00000 15 -20.1831 2.00000 16 -20.1645 2.00000 17 -20.1294 2.00000 18 -20.1059 2.00000 19 -20.0564 2.00000 20 -20.0379 2.00000 21 -20.0335 2.00000 22 -20.0304 2.00000 23 -20.0114 2.00000 24 -19.9964 2.00000 25 -19.9723 2.00000 26 -19.9264 2.00000 27 -19.8680 2.00000 28 -19.8436 2.00000 29 -19.8072 2.00000 30 -19.7804 2.00000 31 -19.7320 2.00000 32 -19.7090 2.00000 33 -19.6711 2.00000 34 -19.6700 2.00000 35 -19.6347 2.00000 36 -19.6274 2.00000 37 -19.4751 2.00000 38 -19.4700 2.00000 39 -19.4521 2.00000 40 -19.4484 2.00000 41 -10.2869 2.00000 42 -10.2592 2.00000 43 -10.1743 2.00000 44 -10.1423 2.00000 45 -8.6150 2.00000 46 -8.6142 2.00000 47 -8.6056 2.00000 48 -8.5958 2.00000 49 -8.4425 2.00000 50 -8.4295 2.00000 51 -8.3938 2.00000 52 -8.3608 2.00000 53 -8.3271 2.00000 54 -8.3054 2.00000 55 -8.2327 2.00000 56 -8.2290 2.00000 57 -8.2024 2.00000 58 -8.1839 2.00000 59 -8.0750 2.00000 60 -8.0723 2.00000 61 -8.0622 2.00000 62 -7.9743 2.00000 63 -7.8739 2.00000 64 -7.8480 2.00000 65 -7.7121 2.00000 66 -7.6764 2.00000 67 -7.5543 2.00000 68 -7.5453 2.00000 69 -7.2031 2.00000 70 -7.1887 2.00000 71 -7.1712 2.00000 72 -7.1137 2.00000 73 -7.0917 2.00000 74 -7.0409 2.00000 75 -6.8576 2.00000 76 -6.8468 2.00000 77 -6.5238 2.00000 78 -6.5000 2.00000 79 -6.4149 2.00000 80 -6.4020 2.00000 81 -6.1156 2.00000 82 -6.0937 2.00000 83 -5.9524 2.00000 84 -5.9513 2.00000 85 -5.3147 2.00000 86 -5.2969 2.00000 87 -5.2068 2.00000 88 -5.2063 2.00000 89 -5.1336 2.00000 90 -5.1077 2.00000 91 -5.0859 2.00000 92 -5.0182 2.00000 93 -5.0031 2.00000 94 -4.9947 2.00000 95 -4.9517 2.00000 96 -4.8927 2.00000 97 -4.8858 2.00000 98 -4.7901 2.00000 99 -4.7270 2.00000 100 -4.6772 2.00000 101 -4.5534 2.00000 102 -4.3648 2.00000 103 -4.3640 2.00000 104 -4.2815 2.00000 105 -3.9727 2.00000 106 -3.9215 2.00000 107 -3.8905 2.00000 108 -3.8337 2.00000 109 -3.7669 2.00000 110 -3.7255 2.00000 111 -3.6775 2.00000 112 -3.6565 2.00000 113 -3.5604 2.00000 114 -3.5374 2.00000 115 -3.4950 2.00000 116 -3.4814 2.00000 117 -3.4780 2.00000 118 -3.4676 2.00000 119 -3.4567 2.00000 120 -3.4488 2.00000 121 -3.3511 2.00000 122 -3.3360 2.00000 123 -3.3197 2.00000 124 -3.3097 2.00000 125 -3.0504 2.00000 126 -3.0469 2.00000 127 -2.7503 2.00000 128 -2.7460 2.00000 129 -2.5824 2.00000 130 -2.5593 2.00000 131 -2.5403 2.00000 132 -2.5096 2.00000 133 -2.4930 2.00000 134 -2.4176 2.00000 135 -2.4160 2.00000 136 -2.3436 2.00000 137 -2.2970 2.00000 138 -2.2824 2.00000 139 -2.2781 2.00000 140 -2.2660 2.00000 141 -2.1974 2.00000 142 -2.1905 2.00000 143 -2.0517 2.00000 144 -2.0052 2.00000 145 -1.9612 2.00000 146 -1.9141 2.00000 147 -1.8227 2.00000 148 -1.8039 2.00000 149 -1.7906 2.00000 150 -1.7394 2.00000 151 -1.7386 2.00000 152 -1.7076 2.00000 153 -1.7062 2.00000 154 -1.6706 2.00000 155 -1.6668 2.00000 156 -1.6603 2.00000 157 -1.6314 2.00000 158 -1.6020 2.00000 159 -1.5920 2.00000 160 -1.5818 2.00000 161 5.8637 0.00000 162 5.8653 0.00000 163 6.0340 0.00000 164 6.0631 0.00000 165 6.2479 0.00000 166 6.2879 0.00000 167 6.3876 0.00000 168 6.6086 0.00000 169 6.6212 0.00000 170 6.7942 0.00000 171 6.8796 0.00000 172 6.9443 0.00000 173 7.0584 0.00000 174 7.1294 0.00000 175 7.2040 0.00000 176 7.2623 0.00000 177 7.3311 0.00000 178 7.4378 0.00000 179 7.4388 0.00000 180 7.4663 0.00000 181 7.4939 0.00000 182 7.5514 0.00000 183 7.6040 0.00000 184 7.6889 0.00000 185 7.7811 0.00000 186 7.7900 0.00000 187 7.8333 0.00000 188 7.8403 0.00000 189 7.9037 0.00000 190 8.0081 0.00000 191 8.0638 0.00000 192 8.2172 0.00000 193 8.2319 0.00000 194 8.4660 0.00000 195 8.5119 0.00000 196 8.5436 0.00000 197 8.5924 0.00000 198 8.7015 0.00000 199 8.8087 0.00000 200 8.9092 0.00000 201 8.9660 0.00000 202 9.2927 0.00000 203 9.3190 0.00000 204 9.5757 0.00000 205 9.6723 0.00000 206 9.7200 0.00000 207 10.0063 0.00000 208 10.0099 0.00000 209 10.0393 0.00000 210 10.0654 0.00000 211 10.1226 0.00000 212 10.1886 0.00000 213 10.3146 0.00000 214 10.3574 0.00000 215 10.4839 0.00000 216 10.5246 0.00000 217 10.6555 0.00000 218 10.7622 0.00000 219 10.7756 0.00000 220 10.8542 0.00000 221 10.8629 0.00000 222 10.9627 0.00000 223 11.0091 0.00000 224 11.1509 0.00000 k-point 7 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -24.1136 2.00000 2 -24.1130 2.00000 3 -24.1122 2.00000 4 -24.1110 2.00000 5 -20.5420 2.00000 6 -20.5403 2.00000 7 -20.4488 2.00000 8 -20.4391 2.00000 9 -20.3121 2.00000 10 -20.2995 2.00000 11 -20.2858 2.00000 12 -20.2564 2.00000 13 -20.2233 2.00000 14 -20.1733 2.00000 15 -20.1411 2.00000 16 -20.1255 2.00000 17 -20.1073 2.00000 18 -20.0850 2.00000 19 -20.0547 2.00000 20 -20.0372 2.00000 21 -20.0203 2.00000 22 -20.0134 2.00000 23 -19.9794 2.00000 24 -19.9538 2.00000 25 -19.9252 2.00000 26 -19.9038 2.00000 27 -19.8739 2.00000 28 -19.8521 2.00000 29 -19.7731 2.00000 30 -19.7472 2.00000 31 -19.7378 2.00000 32 -19.7171 2.00000 33 -19.7006 2.00000 34 -19.6844 2.00000 35 -19.6658 2.00000 36 -19.6412 2.00000 37 -19.5227 2.00000 38 -19.5063 2.00000 39 -19.4757 2.00000 40 -19.4570 2.00000 41 -10.2822 2.00000 42 -10.2143 2.00000 43 -10.1986 2.00000 44 -10.1222 2.00000 45 -8.6876 2.00000 46 -8.6457 2.00000 47 -8.6106 2.00000 48 -8.5154 2.00000 49 -8.4917 2.00000 50 -8.4589 2.00000 51 -8.4167 2.00000 52 -8.3827 2.00000 53 -8.3532 2.00000 54 -8.3184 2.00000 55 -8.2971 2.00000 56 -8.2129 2.00000 57 -8.1910 2.00000 58 -8.1683 2.00000 59 -8.1200 2.00000 60 -8.0785 2.00000 61 -8.0715 2.00000 62 -8.0352 2.00000 63 -7.9908 2.00000 64 -7.9698 2.00000 65 -7.8164 2.00000 66 -7.7930 2.00000 67 -7.6559 2.00000 68 -7.5792 2.00000 69 -7.1308 2.00000 70 -7.0624 2.00000 71 -6.9931 2.00000 72 -6.9192 2.00000 73 -6.9021 2.00000 74 -6.8659 2.00000 75 -6.8382 2.00000 76 -6.7436 2.00000 77 -6.6501 2.00000 78 -6.5636 2.00000 79 -6.5172 2.00000 80 -6.4430 2.00000 81 -6.1775 2.00000 82 -6.1734 2.00000 83 -5.9830 2.00000 84 -5.9744 2.00000 85 -5.3796 2.00000 86 -5.3591 2.00000 87 -5.2566 2.00000 88 -5.1314 2.00000 89 -5.0796 2.00000 90 -5.0487 2.00000 91 -4.9817 2.00000 92 -4.9672 2.00000 93 -4.8944 2.00000 94 -4.8465 2.00000 95 -4.7942 2.00000 96 -4.7719 2.00000 97 -4.7092 2.00000 98 -4.6629 2.00000 99 -4.6243 2.00000 100 -4.5851 2.00000 101 -4.4580 2.00000 102 -4.4549 2.00000 103 -4.4172 2.00000 104 -4.3727 2.00000 105 -3.9700 2.00000 106 -3.9599 2.00000 107 -3.9007 2.00000 108 -3.8737 2.00000 109 -3.8186 2.00000 110 -3.7912 2.00000 111 -3.7629 2.00000 112 -3.7502 2.00000 113 -3.6949 2.00000 114 -3.5665 2.00000 115 -3.5479 2.00000 116 -3.4936 2.00000 117 -3.4864 2.00000 118 -3.4735 2.00000 119 -3.4282 2.00000 120 -3.4105 2.00000 121 -3.3720 2.00000 122 -3.3461 2.00000 123 -3.3211 2.00000 124 -3.3153 2.00000 125 -3.0856 2.00000 126 -3.0755 2.00000 127 -2.7954 2.00000 128 -2.7862 2.00000 129 -2.6870 2.00000 130 -2.5887 2.00000 131 -2.5561 2.00000 132 -2.5087 2.00000 133 -2.4880 2.00000 134 -2.3664 2.00000 135 -2.3447 2.00000 136 -2.3169 2.00000 137 -2.2948 2.00000 138 -2.2912 2.00000 139 -2.2574 2.00000 140 -2.2097 2.00000 141 -2.1864 2.00000 142 -2.1298 2.00000 143 -2.0448 2.00000 144 -2.0255 2.00000 145 -1.9610 2.00000 146 -1.8959 2.00000 147 -1.8296 2.00000 148 -1.8184 2.00000 149 -1.7829 2.00000 150 -1.7736 2.00000 151 -1.7378 2.00000 152 -1.7153 2.00000 153 -1.7113 2.00000 154 -1.6906 2.00000 155 -1.6822 2.00000 156 -1.6537 2.00000 157 -1.6187 2.00000 158 -1.6068 2.00000 159 -1.5950 2.00000 160 -1.4923 2.00000 161 5.3404 0.00000 162 5.4710 0.00000 163 5.7078 0.00000 164 5.9881 0.00000 165 6.0482 0.00000 166 6.1892 0.00000 167 6.3011 0.00000 168 6.5527 0.00000 169 6.6961 0.00000 170 6.7587 0.00000 171 6.7957 0.00000 172 7.0918 0.00000 173 7.1389 0.00000 174 7.2126 0.00000 175 7.3165 0.00000 176 7.3362 0.00000 177 7.3982 0.00000 178 7.4458 0.00000 179 7.4750 0.00000 180 7.5439 0.00000 181 7.5812 0.00000 182 7.6586 0.00000 183 7.7151 0.00000 184 7.7759 0.00000 185 7.8489 0.00000 186 7.9179 0.00000 187 7.9935 0.00000 188 8.0264 0.00000 189 8.1073 0.00000 190 8.2037 0.00000 191 8.2491 0.00000 192 8.4043 0.00000 193 8.4975 0.00000 194 8.5930 0.00000 195 8.7053 0.00000 196 8.7980 0.00000 197 8.8393 0.00000 198 9.0056 0.00000 199 9.0521 0.00000 200 9.1411 0.00000 201 9.3031 0.00000 202 9.4133 0.00000 203 9.4493 0.00000 204 9.5067 0.00000 205 9.5626 0.00000 206 9.6818 0.00000 207 9.7402 0.00000 208 9.8624 0.00000 209 9.9020 0.00000 210 10.0082 0.00000 211 10.0551 0.00000 212 10.0612 0.00000 213 10.1497 0.00000 214 10.2886 0.00000 215 10.4292 0.00000 216 10.4519 0.00000 217 10.5103 0.00000 218 10.5772 0.00000 219 10.5868 0.00000 220 10.6253 0.00000 221 10.6779 0.00000 222 10.7820 0.00000 223 10.8498 0.00000 224 10.9131 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.992 9.582 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 9.582 30.497 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 7.065 0.001 -0.000 10.433 0.001 -0.001 -0.000 -0.000 0.001 7.065 0.001 0.001 10.433 0.001 -0.000 -0.000 -0.000 0.001 7.066 -0.001 0.001 10.434 -0.000 -0.000 10.433 0.001 -0.001 14.544 0.002 -0.001 -0.000 -0.000 0.001 10.433 0.001 0.002 14.544 0.001 -0.000 -0.000 -0.001 0.001 10.434 -0.001 0.001 14.547 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 0.900 -0.046 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.001 0.006 -0.003 -0.046 0.003 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.110 -0.001 0.002 -0.012 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.109 0.002 0.000 -0.012 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.002 0.105 -0.000 -0.000 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.012 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.018 0.011 0.003 0.007 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.011 0.045 -0.012 0.004 0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.012 0.019 0.005 -0.012 0.006 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.005 0.014 -0.015 -0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.012 -0.015 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2853574 Edisp (eV): -5.81855 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 462.25417 462.25417 462.25417 Ewald -3681.83520 -3130.85837 -3784.65470 -0.00000 -0.00000 990.98635 Hartree 2571.86482 2808.46370 2563.53153 -0.00001 0.00001 405.98808 E(xc) -1474.39298 -1471.85995 -1474.91787 0.00025 0.00004 3.52625 Local -3393.15747 -4102.91205 -3309.96998 0.00311 -0.00006 -1243.36160 n-local -851.23352 -853.27010 -853.88245 -0.00066 0.00033 3.63990 augment 214.88028 210.13008 216.67076 -0.00207 -0.00032 -9.85638 Kinetic 6158.81621 6086.40435 6188.91276 -0.00019 0.00024 -150.93137 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.04238 -7.88716 -8.23160 0.00000 0.00000 0.24814 ------------------------------------------------------------------------------------- Total -0.84607 0.46467 -0.28738 0.00000 0.00000 0.23939 in kB -1.58692 0.87155 -0.53901 0.00000 0.00000 0.44900 external pressure = -0.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.21 direct lattice vectors reciprocal lattice vectors 9.962392811 0.000000000 -0.038370378 0.100438818 -0.139345215 0.015922720 4.981196406 3.588210774 -0.019185189 0.000000000 0.278690429 0.000000000 -3.790555602 0.000000000 23.910419968 0.000161180 0.000000000 0.041848322 length of vectors 9.962466703 6.139050599 24.209016808 0.172506748 0.278690429 0.041848633 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.250E-12 0.220E-12 0.230E-12 -.560E-13 0.116E-12 -.271E-13 -.165E-22 0.000E+00 -.265E-22 -.164E-12 0.196E-12 -.252E-11 -.164E-12 -.231E-12 0.159E-12 -.221E-12 -.113E-12 0.187E-12 0.331E-23 0.000E+00 0.000E+00 -.325E-12 0.304E-12 0.198E-11 -.345E-06 -.173E+01 0.698E-05 -.402E-11 0.134E+01 -.411E-11 0.324E-16 0.412E+00 0.504E-19 0.267E-07 0.550E-03 -.356E-06 0.345E-06 0.173E+01 -.698E-05 0.382E-11 -.134E+01 0.436E-11 -.406E-16 -.412E+00 0.174E-19 -.267E-07 -.550E-03 0.356E-06 -.934E+01 -.158E+01 -.265E+02 0.101E+02 0.144E+01 0.267E+02 -.717E+00 0.169E+00 -.206E+00 -.122E-01 -.850E-02 0.169E-01 0.934E+01 -.158E+01 0.265E+02 -.101E+02 0.144E+01 -.267E+02 0.717E+00 0.169E+00 0.206E+00 0.122E-01 -.850E-02 -.169E-01 0.934E+01 0.158E+01 0.265E+02 -.101E+02 -.144E+01 -.267E+02 0.717E+00 -.169E+00 0.206E+00 0.122E-01 0.850E-02 -.169E-01 -.934E+01 0.158E+01 -.265E+02 0.101E+02 -.144E+01 0.267E+02 -.717E+00 -.169E+00 -.206E+00 -.122E-01 0.850E-02 0.169E-01 0.139E+03 -.155E+03 -.602E+02 -.167E+03 0.184E+03 0.695E+02 0.281E+02 -.291E+02 -.919E+01 0.102E+00 -.508E-01 -.423E-01 -.139E+03 -.155E+03 0.602E+02 0.167E+03 0.184E+03 -.695E+02 -.281E+02 -.291E+02 0.919E+01 -.102E+00 -.508E-01 0.423E-01 -.139E+03 0.155E+03 0.602E+02 0.167E+03 -.184E+03 -.695E+02 -.281E+02 0.291E+02 0.919E+01 -.102E+00 0.508E-01 0.423E-01 0.139E+03 0.155E+03 -.602E+02 -.167E+03 -.184E+03 0.695E+02 0.281E+02 0.291E+02 -.919E+01 0.102E+00 0.508E-01 -.423E-01 -.157E+03 0.416E+01 -.172E+03 0.187E+03 -.478E+01 0.203E+03 -.299E+02 0.618E+00 -.310E+02 -.822E-01 -.153E-01 -.586E-01 0.157E+03 0.416E+01 0.172E+03 -.187E+03 -.478E+01 -.203E+03 0.299E+02 0.618E+00 0.310E+02 0.822E-01 -.152E-01 0.586E-01 0.157E+03 -.416E+01 0.172E+03 -.187E+03 0.478E+01 -.203E+03 0.299E+02 -.618E+00 0.310E+02 0.822E-01 0.153E-01 0.586E-01 -.157E+03 -.416E+01 -.172E+03 0.187E+03 0.478E+01 0.203E+03 -.299E+02 -.618E+00 -.310E+02 -.822E-01 0.152E-01 -.586E-01 -.110E+03 -.620E+02 0.200E+03 0.127E+03 0.713E+02 -.238E+03 -.169E+02 -.923E+01 0.378E+02 -.638E-01 -.602E-03 0.109E+00 0.110E+03 -.620E+02 -.200E+03 -.127E+03 0.713E+02 0.238E+03 0.169E+02 -.923E+01 -.378E+02 0.638E-01 -.602E-03 -.109E+00 0.110E+03 0.620E+02 -.200E+03 -.127E+03 -.713E+02 0.238E+03 0.169E+02 0.923E+01 -.378E+02 0.638E-01 0.602E-03 -.109E+00 -.110E+03 0.620E+02 0.200E+03 0.127E+03 -.713E+02 -.238E+03 -.169E+02 0.923E+01 0.378E+02 -.638E-01 0.602E-03 0.109E+00 0.973E+02 0.209E+03 -.164E+02 -.117E+03 -.246E+03 0.150E+02 0.196E+02 0.373E+02 0.145E+01 0.515E-01 0.958E-01 0.121E-01 -.973E+02 0.209E+03 0.164E+02 0.117E+03 -.246E+03 -.150E+02 -.196E+02 0.373E+02 -.145E+01 -.515E-01 0.958E-01 -.121E-01 -.973E+02 -.209E+03 0.164E+02 0.117E+03 0.246E+03 -.150E+02 -.196E+02 -.373E+02 -.145E+01 -.515E-01 -.958E-01 -.121E-01 0.973E+02 -.209E+03 -.164E+02 -.117E+03 0.246E+03 0.150E+02 0.196E+02 -.373E+02 0.145E+01 0.515E-01 -.958E-01 0.121E-01 -.333E+02 -.249E+02 0.440E+02 0.399E+02 0.138E+02 -.770E+02 -.660E+01 0.110E+02 0.329E+02 0.403E-01 -.313E-01 0.472E-02 0.333E+02 -.249E+02 -.440E+02 -.399E+02 0.138E+02 0.770E+02 0.660E+01 0.110E+02 -.329E+02 -.403E-01 -.313E-01 -.472E-02 0.333E+02 0.249E+02 -.440E+02 -.399E+02 -.138E+02 0.770E+02 0.660E+01 -.110E+02 -.329E+02 -.403E-01 0.313E-01 -.472E-02 -.333E+02 0.249E+02 0.440E+02 0.399E+02 -.138E+02 -.770E+02 -.660E+01 -.110E+02 0.329E+02 0.403E-01 0.313E-01 0.472E-02 0.436E+02 -.329E+02 -.466E+01 -.563E+02 0.646E+02 -.438E+01 0.125E+02 -.318E+02 0.901E+01 0.698E-01 0.499E-01 0.186E-01 -.436E+02 -.329E+02 0.466E+01 0.563E+02 0.646E+02 0.438E+01 -.125E+02 -.318E+02 -.901E+01 -.698E-01 0.499E-01 -.186E-01 -.436E+02 0.329E+02 0.466E+01 0.563E+02 -.646E+02 0.438E+01 -.125E+02 0.318E+02 -.901E+01 -.698E-01 -.499E-01 -.186E-01 0.436E+02 0.329E+02 -.466E+01 -.563E+02 -.646E+02 -.438E+01 0.125E+02 0.318E+02 0.901E+01 0.698E-01 -.499E-01 0.186E-01 -.866E+01 0.506E+02 -.264E+02 0.393E+02 -.661E+02 0.237E+02 -.306E+02 0.155E+02 0.267E+01 0.442E-01 -.149E-01 0.361E-01 0.866E+01 0.506E+02 0.264E+02 -.393E+02 -.661E+02 -.237E+02 0.306E+02 0.155E+02 -.267E+01 -.442E-01 -.149E-01 -.361E-01 0.866E+01 -.506E+02 0.264E+02 -.393E+02 0.661E+02 -.237E+02 0.306E+02 -.155E+02 -.267E+01 -.442E-01 0.149E-01 -.361E-01 -.866E+01 -.506E+02 -.264E+02 0.393E+02 0.661E+02 0.237E+02 -.306E+02 -.155E+02 0.267E+01 0.442E-01 0.149E-01 0.361E-01 -.210E+01 0.468E+01 0.535E+02 0.629E+01 -.146E+02 -.874E+02 -.428E+01 0.988E+01 0.339E+02 0.692E-01 0.221E-01 -.448E-02 0.210E+01 0.468E+01 -.535E+02 -.629E+01 -.146E+02 0.874E+02 0.428E+01 0.988E+01 -.339E+02 -.692E-01 0.221E-01 0.447E-02 0.210E+01 -.468E+01 -.535E+02 -.629E+01 0.146E+02 0.874E+02 0.428E+01 -.988E+01 -.339E+02 -.692E-01 -.221E-01 0.448E-02 -.210E+01 -.468E+01 0.535E+02 0.629E+01 0.146E+02 -.874E+02 -.428E+01 -.988E+01 0.339E+02 0.692E-01 -.221E-01 -.447E-02 0.730E+00 -.267E+02 -.259E+01 0.133E+02 0.574E+02 0.480E+01 -.141E+02 -.307E+02 -.226E+01 0.323E-01 0.902E-02 0.185E-01 -.731E+00 -.267E+02 0.259E+01 -.133E+02 0.574E+02 -.480E+01 0.141E+02 -.307E+02 0.226E+01 -.323E-01 0.902E-02 -.185E-01 -.730E+00 0.267E+02 0.259E+01 -.133E+02 -.574E+02 -.480E+01 0.141E+02 0.307E+02 0.226E+01 -.323E-01 -.902E-02 -.185E-01 0.731E+00 0.267E+02 -.259E+01 0.133E+02 -.574E+02 0.480E+01 -.141E+02 0.307E+02 -.226E+01 0.323E-01 -.902E-02 0.185E-01 0.104E+02 -.765E+01 -.204E+02 -.929E+01 0.940E+01 0.542E+02 -.116E+01 -.178E+01 -.339E+02 0.205E-01 0.624E-02 0.359E-01 -.104E+02 -.765E+01 0.204E+02 0.929E+01 0.940E+01 -.542E+02 0.116E+01 -.178E+01 0.339E+02 -.205E-01 0.624E-02 -.359E-01 -.104E+02 0.765E+01 0.204E+02 0.929E+01 -.940E+01 -.542E+02 0.116E+01 0.178E+01 0.339E+02 -.205E-01 -.624E-02 -.359E-01 0.104E+02 0.765E+01 -.204E+02 -.929E+01 -.940E+01 0.542E+02 -.116E+01 0.178E+01 -.339E+02 0.205E-01 -.624E-02 0.359E-01 -.298E+02 0.196E+01 -.463E+02 0.340E+02 -.390E+01 0.526E+02 -.429E+01 0.199E+01 -.627E+01 0.349E-02 -.291E-02 0.598E-03 0.298E+02 0.196E+01 0.463E+02 -.340E+02 -.390E+01 -.526E+02 0.429E+01 0.199E+01 0.627E+01 -.349E-02 -.291E-02 -.599E-03 0.298E+02 -.196E+01 0.463E+02 -.340E+02 0.390E+01 -.526E+02 0.429E+01 -.199E+01 0.627E+01 -.349E-02 0.291E-02 -.598E-03 -.298E+02 -.196E+01 -.463E+02 0.340E+02 0.390E+01 0.526E+02 -.429E+01 -.199E+01 -.627E+01 0.349E-02 0.291E-02 0.599E-03 0.231E+02 -.465E+02 -.794E+01 -.279E+02 0.523E+02 0.956E+01 0.484E+01 -.584E+01 -.160E+01 0.162E-02 0.683E-03 0.144E-02 -.231E+02 -.465E+02 0.794E+01 0.279E+02 0.523E+02 -.956E+01 -.484E+01 -.584E+01 0.160E+01 -.162E-02 0.684E-03 -.144E-02 -.231E+02 0.465E+02 0.794E+01 0.279E+02 -.523E+02 -.956E+01 -.484E+01 0.584E+01 0.160E+01 -.162E-02 -.683E-03 -.144E-02 0.231E+02 0.465E+02 -.794E+01 -.279E+02 -.523E+02 0.956E+01 0.484E+01 0.584E+01 -.160E+01 0.162E-02 -.684E-03 0.144E-02 0.277E+02 0.442E+02 0.827E+01 -.317E+02 -.508E+02 -.881E+01 0.399E+01 0.662E+01 0.565E+00 0.165E-03 -.269E-02 0.230E-02 -.277E+02 0.442E+02 -.827E+01 0.317E+02 -.508E+02 0.881E+01 -.399E+01 0.662E+01 -.565E+00 -.165E-03 -.269E-02 -.230E-02 -.277E+02 -.442E+02 -.827E+01 0.317E+02 0.508E+02 0.881E+01 -.399E+01 -.662E+01 -.565E+00 -.165E-03 0.269E-02 -.230E-02 0.277E+02 -.442E+02 0.827E+01 -.317E+02 0.508E+02 -.881E+01 0.399E+01 -.662E+01 0.565E+00 0.165E-03 0.269E-02 0.230E-02 -.371E+02 0.171E+02 -.336E+02 0.436E+02 -.184E+02 0.378E+02 -.655E+01 0.133E+01 -.414E+01 0.195E-02 0.351E-02 0.497E-03 0.371E+02 0.171E+02 0.336E+02 -.436E+02 -.184E+02 -.378E+02 0.655E+01 0.133E+01 0.414E+01 -.195E-02 0.351E-02 -.497E-03 0.371E+02 -.171E+02 0.336E+02 -.436E+02 0.184E+02 -.378E+02 0.655E+01 -.133E+01 0.414E+01 -.195E-02 -.351E-02 -.497E-03 -.371E+02 -.171E+02 -.336E+02 0.436E+02 0.184E+02 0.378E+02 -.655E+01 -.133E+01 -.414E+01 0.195E-02 -.351E-02 0.497E-03 0.215E+02 -.249E+02 -.445E+02 -.235E+02 0.296E+02 0.506E+02 0.203E+01 -.478E+01 -.612E+01 0.189E-02 0.267E-02 0.436E-02 -.215E+02 -.249E+02 0.445E+02 0.235E+02 0.296E+02 -.506E+02 -.203E+01 -.478E+01 0.612E+01 -.189E-02 0.267E-02 -.436E-02 -.215E+02 0.249E+02 0.445E+02 0.235E+02 -.296E+02 -.506E+02 -.203E+01 0.478E+01 0.612E+01 -.189E-02 -.267E-02 -.436E-02 0.215E+02 0.249E+02 -.445E+02 -.235E+02 -.296E+02 0.506E+02 0.203E+01 0.478E+01 -.612E+01 0.189E-02 -.267E-02 0.436E-02 0.545E+02 0.170E+02 0.258E+02 -.608E+02 -.184E+02 -.308E+02 0.627E+01 0.143E+01 0.499E+01 -.203E-04 -.175E-02 -.230E-02 -.545E+02 0.170E+02 -.258E+02 0.608E+02 -.184E+02 0.308E+02 -.627E+01 0.143E+01 -.499E+01 0.205E-04 -.175E-02 0.230E-02 -.545E+02 -.170E+02 -.258E+02 0.608E+02 0.184E+02 0.308E+02 -.627E+01 -.143E+01 -.499E+01 0.203E-04 0.175E-02 0.230E-02 0.545E+02 -.170E+02 0.258E+02 -.608E+02 0.184E+02 -.308E+02 0.627E+01 -.143E+01 0.499E+01 -.205E-04 0.175E-02 -.230E-02 0.340E+02 0.256E+02 -.367E+02 -.389E+02 -.284E+02 0.421E+02 0.498E+01 0.283E+01 -.533E+01 0.387E-02 -.189E-02 -.299E-03 -.340E+02 0.256E+02 0.367E+02 0.389E+02 -.284E+02 -.421E+02 -.498E+01 0.283E+01 0.533E+01 -.387E-02 -.189E-02 0.299E-03 -.340E+02 -.256E+02 0.367E+02 0.389E+02 0.284E+02 -.421E+02 -.498E+01 -.283E+01 0.533E+01 -.387E-02 0.189E-02 0.299E-03 0.340E+02 -.256E+02 -.367E+02 -.389E+02 0.284E+02 0.421E+02 0.498E+01 -.283E+01 -.533E+01 0.387E-02 0.189E-02 -.299E-03 -.201E+02 -.444E+02 -.150E+02 0.233E+02 0.503E+02 0.181E+02 -.322E+01 -.597E+01 -.307E+01 0.343E-02 -.474E-03 -.279E-03 0.201E+02 -.444E+02 0.150E+02 -.233E+02 0.503E+02 -.181E+02 0.322E+01 -.597E+01 0.307E+01 -.343E-02 -.474E-03 0.278E-03 0.201E+02 0.444E+02 0.150E+02 -.233E+02 -.503E+02 -.181E+02 0.322E+01 0.597E+01 0.307E+01 -.343E-02 0.474E-03 0.279E-03 -.201E+02 0.444E+02 -.150E+02 0.233E+02 -.503E+02 0.181E+02 -.322E+01 0.597E+01 -.307E+01 0.343E-02 0.474E-03 -.278E-03 -.138E+02 0.465E+02 -.226E+02 0.166E+02 -.527E+02 0.262E+02 -.281E+01 0.627E+01 -.363E+01 0.341E-02 0.364E-03 0.121E-02 0.138E+02 0.465E+02 0.226E+02 -.166E+02 -.527E+02 -.262E+02 0.281E+01 0.627E+01 0.363E+01 -.341E-02 0.364E-03 -.121E-02 0.138E+02 -.465E+02 0.226E+02 -.166E+02 0.527E+02 -.262E+02 0.281E+01 -.627E+01 0.363E+01 -.341E-02 -.364E-03 -.121E-02 -.138E+02 -.465E+02 -.226E+02 0.166E+02 0.527E+02 0.262E+02 -.281E+01 -.627E+01 -.363E+01 0.341E-02 -.364E-03 0.121E-02 0.576E+02 0.134E+02 0.231E+02 -.647E+02 -.151E+02 -.264E+02 0.713E+01 0.167E+01 0.326E+01 0.192E-02 0.576E-04 0.878E-03 -.576E+02 0.134E+02 -.231E+02 0.647E+02 -.151E+02 0.264E+02 -.713E+01 0.167E+01 -.326E+01 -.192E-02 0.577E-04 -.879E-03 -.576E+02 -.134E+02 -.231E+02 0.647E+02 0.151E+02 0.264E+02 -.713E+01 -.167E+01 -.326E+01 -.192E-02 -.576E-04 -.878E-03 0.576E+02 -.134E+02 0.231E+02 -.647E+02 0.151E+02 -.264E+02 0.713E+01 -.167E+01 0.326E+01 0.192E-02 -.577E-04 0.879E-03 0.726E+01 0.409E+02 0.364E+02 -.826E+01 -.477E+02 -.406E+02 0.100E+01 0.675E+01 0.411E+01 0.177E-02 -.437E-02 0.814E-04 -.726E+01 0.409E+02 -.364E+02 0.826E+01 -.477E+02 0.406E+02 -.100E+01 0.675E+01 -.411E+01 -.177E-02 -.437E-02 -.817E-04 -.726E+01 -.409E+02 -.364E+02 0.826E+01 0.477E+02 0.406E+02 -.100E+01 -.675E+01 -.411E+01 -.177E-02 0.437E-02 -.814E-04 0.726E+01 -.409E+02 0.364E+02 -.826E+01 0.477E+02 -.406E+02 0.100E+01 -.675E+01 0.411E+01 0.177E-02 0.437E-02 0.817E-04 0.500E+01 -.393E+02 0.372E+02 -.552E+01 0.457E+02 -.418E+02 0.509E+00 -.639E+01 0.464E+01 0.136E-02 0.364E-02 0.412E-03 -.500E+01 -.393E+02 -.372E+02 0.552E+01 0.457E+02 0.418E+02 -.509E+00 -.639E+01 -.464E+01 -.136E-02 0.364E-02 -.413E-03 -.500E+01 0.393E+02 -.372E+02 0.552E+01 -.457E+02 0.418E+02 -.509E+00 0.639E+01 -.464E+01 -.136E-02 -.364E-02 -.412E-03 0.500E+01 0.393E+02 0.372E+02 -.552E+01 -.457E+02 -.418E+02 0.509E+00 0.639E+01 0.464E+01 0.136E-02 -.364E-02 0.413E-03 ----------------------------------------------------------------------------------------------- 0.549E-10 0.717E-11 -.482E-10 0.284E-13 -.568E-13 0.199E-12 -.411E-14 -.178E-14 0.355E-14 -.677E-11 0.315E-11 0.154E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -1.89528 0.00000 11.95521 0.000000 0.000000 -0.000000 4.03356 3.15827 5.95842 0.000000 0.008049 -0.000000 7.11948 0.42994 17.89444 -0.000000 -0.008049 -0.000000 8.19600 3.20516 2.91229 0.007088 0.016056 -0.000848 9.83351 3.20516 8.96618 -0.007088 0.016056 0.000848 2.95703 0.38305 20.94057 -0.007088 -0.016056 0.000848 1.31953 0.38305 14.88669 0.007088 -0.016056 -0.000848 2.21323 0.68292 3.24275 -0.055039 0.018086 0.016082 5.85388 0.68292 8.67409 0.055039 0.018086 -0.016082 8.93980 2.90529 20.61011 0.055039 -0.018086 -0.016082 5.29915 2.90529 15.17878 -0.055039 -0.018086 0.016082 9.22367 3.15980 3.97747 0.032657 -0.016447 0.040586 8.80584 3.15980 7.90100 -0.032657 -0.016447 -0.040586 1.92936 0.42841 19.87539 -0.032657 0.016447 -0.040586 2.34720 0.42841 15.95187 0.032657 0.016447 0.040586 8.83217 3.52307 1.59290 0.034763 0.008784 -0.070142 9.19734 3.52307 10.28557 -0.034763 0.008784 0.070142 2.32086 0.06514 22.25997 -0.034763 -0.008784 0.070142 1.95570 0.06514 13.56729 0.034763 -0.008784 -0.070142 7.51057 1.88352 2.79300 -0.007541 -0.030808 0.024393 10.51894 1.88352 9.08547 0.007541 -0.030808 -0.024393 3.64247 1.70469 21.05987 0.007541 0.030808 -0.024393 0.63409 1.70469 14.76739 -0.007541 0.030808 0.024393 10.69114 1.58753 1.06835 -0.028593 -0.016284 -0.026517 7.33837 1.58753 10.81012 0.028593 -0.016284 0.026517 0.46190 2.00068 22.78451 0.028593 0.016284 0.026517 3.81466 2.00068 13.04275 -0.028593 0.016284 -0.026517 5.07862 2.35204 1.63731 -0.021689 0.016063 -0.010366 2.98850 2.35204 10.27953 0.021689 0.016063 0.010366 6.07441 1.23617 22.21556 0.021689 -0.016063 0.010366 8.16454 1.23617 13.57333 -0.021689 -0.016063 -0.010366 7.99339 0.39058 0.47618 -0.018707 0.022505 0.022686 0.07372 0.39058 11.44066 0.018707 0.022505 -0.022686 -1.82156 -0.39058 23.39587 0.018707 -0.022505 -0.022686 6.09812 -0.39058 12.43139 -0.018707 -0.022505 0.022686 7.71412 1.06961 6.67361 -0.016968 0.005436 -0.014383 10.31539 1.06961 5.20486 0.016968 0.005436 0.014383 3.43892 2.51860 17.17925 0.016968 -0.005436 0.014383 0.83764 2.51860 18.64801 -0.016968 -0.005436 -0.014383 2.73333 1.75984 6.73887 -0.015438 -0.002364 -0.025445 5.33378 1.75984 5.17797 0.015438 -0.002364 0.025445 8.41970 1.82837 17.11399 0.015438 0.002364 0.025445 5.81925 1.82837 18.67490 -0.015438 0.002364 -0.025445 12.81015 3.16983 4.23642 0.004604 -0.025117 -0.019207 5.21935 3.16983 7.64205 -0.004604 -0.025117 0.019207 -1.65712 0.41838 19.61645 -0.004604 0.025117 0.019207 5.93368 0.41838 16.21081 0.004604 0.025117 -0.019207 1.25385 1.35033 1.90828 -0.018731 0.016222 -0.020770 6.81327 1.35033 10.00855 0.018731 0.016222 0.020770 -0.06321 2.23788 21.98295 0.018731 -0.016222 0.020770 4.33977 2.23788 13.84431 -0.018731 -0.016222 -0.020770 10.07660 2.32746 1.29890 0.018639 -0.018469 -0.011675 7.95291 2.32746 10.57957 -0.018639 -0.018469 0.011675 1.07644 1.26075 22.55396 -0.018639 0.018469 0.011675 3.20012 1.26075 13.27330 0.018639 0.018469 -0.011675 4.58712 1.49544 1.57600 -0.013820 0.009714 -0.003649 3.48000 1.49544 10.34084 0.013820 0.009714 0.003649 6.56592 2.09277 22.27687 0.013820 -0.009714 0.003649 7.67303 2.09277 13.51202 -0.013820 -0.009714 -0.003649 5.90058 2.16677 2.14972 -0.037070 0.007599 -0.013783 2.16653 2.16677 9.76712 0.037070 0.007599 0.013783 5.25245 1.42144 21.70315 0.037070 -0.007599 0.013783 8.98650 1.42144 14.08574 -0.037070 -0.007599 -0.013783 7.72410 0.97991 1.21497 0.027226 -0.009045 -0.010554 0.34301 0.97991 10.70187 -0.027226 -0.009045 0.010554 3.42893 2.60830 22.63790 -0.027226 0.009045 0.010554 10.81002 2.60830 13.15099 0.027226 0.009045 -0.010554 7.22664 0.23693 -0.11612 -0.010471 -0.000252 -0.037154 0.84048 0.23693 12.03296 0.010471 -0.000252 0.037154 7.71695 3.35128 0.05856 0.010471 0.000252 0.037154 10.31256 3.35128 11.81991 -0.010471 0.000252 -0.037154 7.08960 0.72309 7.36069 0.023925 -0.009276 0.032401 0.97752 0.72309 4.55615 -0.023925 -0.009276 -0.032401 4.06344 2.86512 16.49218 -0.023925 0.009276 -0.032401 10.17551 2.86512 19.29671 0.023925 0.009276 0.032401 8.13942 1.86492 7.10376 -0.012028 -0.043451 -0.005956 9.89009 1.86492 4.77471 0.012028 -0.043451 0.005956 3.01361 1.72330 16.74910 0.012028 0.043451 0.005956 1.26295 1.72330 19.07816 -0.012028 0.043451 -0.005956 3.07707 0.95102 7.19447 -0.013725 0.022449 0.005418 4.99005 0.95102 4.72237 0.013725 0.022449 -0.005418 8.07597 2.63719 16.65839 0.013725 -0.022449 -0.005418 6.16299 2.63719 19.13050 -0.013725 -0.022449 0.005418 1.86248 1.53539 6.33922 -0.023055 0.003376 -0.037259 6.20464 1.53539 5.57761 0.023055 0.003376 0.037259 -0.67184 2.05282 17.55201 0.023055 -0.003376 0.037259 4.94840 2.05282 18.27525 -0.023055 -0.003376 -0.037259 2.72550 2.34674 3.74794 0.009689 0.009325 -0.003009 5.34162 2.34674 8.16890 -0.009689 0.009325 0.003009 -1.53486 1.24147 20.14329 -0.009689 -0.009325 0.003009 5.81142 1.24147 15.68397 0.009689 -0.009325 -0.003009 7.76728 0.36481 3.65915 0.014451 0.015952 0.014294 0.29983 0.36481 8.25769 -0.014451 0.015952 -0.014294 3.38575 3.22340 20.19371 -0.014451 -0.015952 -0.014294 10.85320 3.22340 15.59518 0.014451 -0.015952 0.014294 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5642686296 eV energy without entropy= -511.5642686296 energy(sigma->0) = -511.56426863 d Force = 0.3572081E-02[ 0.243E-02, 0.471E-02] d Energy = 0.3660204E-02-0.881E-04 d Force = 0.4688914E+01[ 0.468E+01, 0.470E+01] d Ewald = 0.5142601E+01-0.454E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003660 1 .order -0.004039 -0.005211 -0.002868 (g-gl).g = 0.105E-01 g.g = 0.181E-01 gl.gl = 0.231E-01 g(Force) = 0.175E-01 g(Stress)= 0.635E-03 ortho = 0.323E-02 gamma = 0.45208 trial = 0.26643 opt step = 0.59241 (harmonic = 0.59241) maximal distance =0.00348345 next E = -511.566402 (d E = -0.00579) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 4.9 % volume of typ 2: 2.1 % volume of typ 3: 7.6 % volume of typ 4: 0.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.269 0.417 0.273 0.959 2 0.269 0.417 0.273 0.959 3 0.267 0.410 0.266 0.942 4 0.267 0.410 0.266 0.942 5 1.052 1.903 0.810 3.765 6 1.052 1.903 0.810 3.765 7 1.052 1.903 0.810 3.765 8 1.052 1.903 0.810 3.765 9 1.265 2.904 0.015 4.184 10 1.265 2.904 0.015 4.184 11 1.265 2.904 0.015 4.184 12 1.265 2.904 0.015 4.184 13 1.266 2.909 0.016 4.191 14 1.266 2.909 0.016 4.191 15 1.266 2.909 0.016 4.191 16 1.266 2.909 0.016 4.191 17 1.268 2.898 0.016 4.182 18 1.268 2.898 0.016 4.182 19 1.268 2.898 0.016 4.182 20 1.268 2.898 0.016 4.182 21 1.266 2.904 0.015 4.185 22 1.266 2.904 0.015 4.185 23 1.266 2.904 0.015 4.185 24 1.266 2.904 0.015 4.185 25 1.234 2.987 0.012 4.233 26 1.234 2.987 0.012 4.233 27 1.234 2.987 0.012 4.233 28 1.234 2.987 0.012 4.233 29 1.234 2.988 0.012 4.234 30 1.234 2.988 0.012 4.234 31 1.234 2.988 0.012 4.234 32 1.234 2.988 0.012 4.234 33 1.232 2.992 0.012 4.236 34 1.232 2.992 0.012 4.236 35 1.232 2.992 0.012 4.236 36 1.232 2.992 0.012 4.236 37 1.236 2.978 0.012 4.226 38 1.236 2.978 0.012 4.226 39 1.236 2.978 0.012 4.226 40 1.236 2.978 0.012 4.226 41 1.231 2.990 0.012 4.233 42 1.231 2.990 0.012 4.233 43 1.231 2.990 0.012 4.233 44 1.231 2.990 0.012 4.233 45 1.232 2.992 0.012 4.235 46 1.232 2.992 0.012 4.235 47 1.232 2.992 0.012 4.235 48 1.232 2.992 0.012 4.235 49 0.148 0.006 0.000 0.155 50 0.148 0.006 0.000 0.155 51 0.148 0.006 0.000 0.155 52 0.148 0.006 0.000 0.155 53 0.147 0.006 0.000 0.154 54 0.147 0.006 0.000 0.154 55 0.147 0.006 0.000 0.154 56 0.147 0.006 0.000 0.154 57 0.147 0.006 0.000 0.154 58 0.147 0.006 0.000 0.154 59 0.147 0.006 0.000 0.154 60 0.147 0.006 0.000 0.154 61 0.149 0.006 0.000 0.156 62 0.149 0.006 0.000 0.156 63 0.149 0.006 0.000 0.156 64 0.149 0.006 0.000 0.156 65 0.150 0.006 0.000 0.156 66 0.150 0.006 0.000 0.156 67 0.150 0.006 0.000 0.156 68 0.150 0.006 0.000 0.156 69 0.150 0.006 0.000 0.156 70 0.150 0.006 0.000 0.156 71 0.150 0.006 0.000 0.156 72 0.150 0.006 0.000 0.156 73 0.147 0.006 0.000 0.153 74 0.147 0.006 0.000 0.153 75 0.147 0.006 0.000 0.153 76 0.147 0.006 0.000 0.153 77 0.144 0.006 0.000 0.150 78 0.144 0.006 0.000 0.150 79 0.144 0.006 0.000 0.150 80 0.144 0.006 0.000 0.150 81 0.146 0.006 0.000 0.153 82 0.146 0.006 0.000 0.153 83 0.146 0.006 0.000 0.153 84 0.146 0.006 0.000 0.153 85 0.149 0.006 0.000 0.156 86 0.149 0.006 0.000 0.156 87 0.149 0.006 0.000 0.156 88 0.149 0.006 0.000 0.156 89 0.149 0.006 0.000 0.155 90 0.149 0.006 0.000 0.155 91 0.149 0.006 0.000 0.155 92 0.149 0.006 0.000 0.155 93 0.148 0.006 0.000 0.154 94 0.148 0.006 0.000 0.154 95 0.148 0.006 0.000 0.154 96 0.148 0.006 0.000 0.154 -------------------------------------------------- tot 62.23 127.73 4.87 194.83 total amount of memory used by VASP MPI-rank0 254254. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 161266. kBytes fftplans : 6034. kBytes grid : 27225. kBytes one-center: 778. kBytes wavefun : 28951. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 18072.801 User time (sec): 18058.595 System time (sec): 14.205 Elapsed time (sec): 18120.817 Maximum memory used (kb): 317444. Average memory used (kb): N/A Minor page faults: 1144883 Major page faults: 0 Voluntary context switches: 9999