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 22:36:13 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_750_D2_0.08_e3 PREC = Normal ENCUT = 750 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= 0.0006 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (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_750_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 = 493920 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 24607 dimension x,y,z NGX = 70 NGY = 42 NGZ = 168 dimension x,y,z NGXF= 140 NGYF= 84 NGZF= 336 support grid NGXF= 140 NGYF= 84 NGZF= 336 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 11.67, 11.36, 11.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.33, 22.72, 23.02 a.u. SYSTEM = M6_341_750_D2_0.08_e3 POSCAR = M6_341_750_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 = 750.0 eV 55.12 Ry 7.42 a.u. 22.27 13.73 54.19*2*pi/ulx,y,z ENINI = 750.0 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 : 750.00 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: 40103 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 40086 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 40040 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 40078 k-point 5 : -0.3333 0.2500 0.0000 plane waves: 40076 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 40022 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 40111 maximum and minimum number of plane-waves per node : 40111 40022 maximum number of plane-waves: 40111 maximum index in each direction: IXMAX= 22 IYMAX= 13 IZMAX= 54 IXMIN= -22 IYMIN= -14 IZMIN= -54 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 56 to avoid them WARNING: aliasing errors must be expected set NGZ to 224 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 277906. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 178489. kBytes fftplans : 6641. kBytes grid : 30011. kBytes one-center: 778. kBytes wavefun : 31987. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 27 NGZ =109 (NGX =140 NGY = 84 NGZ =336) gives a total of 132435 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 1289 (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) : 0.2529904E+04 (-0.2035642E+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 = 1112.64256526 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01390824 eigenvalues EBANDS = -1183.74661195 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2529.90448615 eV energy without entropy = 2529.91839439 energy(sigma->0) = 2529.91144027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2866760E+04 (-0.2786087E+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 = 1112.64256526 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4050.52048293 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.85547659 eV energy without entropy = -336.85547659 energy(sigma->0) = -336.85547659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1892664E+03 (-0.1883986E+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 = 1112.64256526 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4239.78690101 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.12189467 eV energy without entropy = -526.12189467 energy(sigma->0) = -526.12189467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2147956E+01 (-0.2141785E+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 = 1112.64256526 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4241.93485705 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.26985072 eV energy without entropy = -528.26985072 energy(sigma->0) = -528.26985072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.3136917E-01 (-0.3135721E-01) number of electron 319.9999972 magnetization augmentation part 32.9019610 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 = 1112.64256526 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4241.96622622 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.30121988 eV energy without entropy = -528.30121988 energy(sigma->0) = -528.30121988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8372540E+02 (-0.2531131E+02) number of electron 319.9999974 magnetization augmentation part 27.5581100 magnetization Broyden mixing: rms(total) = 0.43876E+01 rms(broyden)= 0.43875E+01 rms(prec ) = 0.44129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 1.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8298.45946498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1167.35114020 PAW double counting = 23950.92662156 -23820.83168877 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3371.53424665 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.57582400 eV energy without entropy = -444.57582400 energy(sigma->0) = -444.57582400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2630643E+01 (-0.1710082E+01) number of electron 319.9999975 magnetization augmentation part 26.7686762 magnetization Broyden mixing: rms(total) = 0.23425E+01 rms(broyden)= 0.23425E+01 rms(prec ) = 0.23512E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6714 0.9976 2.3453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8531.03204733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1183.11786405 PAW double counting = 33723.33601896 -33595.23477148 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3150.10405997 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.94518113 eV energy without entropy = -441.94518113 energy(sigma->0) = -441.94518113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.4067609E+00 (-0.1349568E+00) number of electron 319.9999975 magnetization augmentation part 26.9582972 magnetization Broyden mixing: rms(total) = 0.20667E+00 rms(broyden)= 0.20667E+00 rms(prec ) = 0.21151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 2.1969 0.9832 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8590.50568675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.08520568 PAW double counting = 41028.82550306 -40900.52859694 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3095.38665993 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.53842024 eV energy without entropy = -441.53842024 energy(sigma->0) = -441.53842024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1526505E-01 (-0.1667988E-01) number of electron 319.9999975 magnetization augmentation part 26.9503972 magnetization Broyden mixing: rms(total) = 0.92599E-01 rms(broyden)= 0.92598E-01 rms(prec ) = 0.96464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 2.3196 1.0190 1.0190 1.5839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8586.35609053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1187.85272165 PAW double counting = 40392.34670979 -40264.10110968 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3099.26773116 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.55368529 eV energy without entropy = -441.55368529 energy(sigma->0) = -441.55368529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1812768E-01 (-0.2172997E-02) number of electron 319.9999975 magnetization augmentation part 26.9449543 magnetization Broyden mixing: rms(total) = 0.36105E-01 rms(broyden)= 0.36105E-01 rms(prec ) = 0.37896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5655 2.3656 2.2864 0.9766 1.0994 1.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8594.57061969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.52916245 PAW double counting = 40553.28274920 -40425.06340372 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3091.72151585 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.57181296 eV energy without entropy = -441.57181296 energy(sigma->0) = -441.57181296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.5104609E-02 (-0.6711327E-03) number of electron 319.9999975 magnetization augmentation part 26.9430178 magnetization Broyden mixing: rms(total) = 0.92335E-02 rms(broyden)= 0.92331E-02 rms(prec ) = 0.10207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 2.5979 2.2804 1.0222 1.0222 1.0819 1.0819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8598.11113401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.79810997 PAW double counting = 40474.43486136 -40346.22309434 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3088.44747519 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.57691757 eV energy without entropy = -441.57691757 energy(sigma->0) = -441.57691757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.4918911E-03 (-0.8927445E-04) number of electron 319.9999975 magnetization augmentation part 26.9430178 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8598.83592276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.85102954 PAW double counting = 40460.74914198 -40332.53787030 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3087.77560256 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.57740946 eV energy without entropy = -441.57740946 energy(sigma->0) = -441.57740946 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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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 2785.99541 3032.89957 2780.60934 -0.00004 -0.00003 413.37655 E(xc) -1514.58283 -1512.03775 -1515.02719 0.00024 0.00004 2.86516 Local -3770.04724 -4573.12214 -3644.07792 0.00221 -0.00000 -1274.59752 n-local -947.03903 -957.28353 -950.23687 -0.00052 0.00085 -3.48605 augment 223.69688 214.51197 229.19248 -0.00003 0.00067 -12.99721 Kinetic 6381.36125 6281.04899 6421.31712 0.00035 0.00020 -139.64479 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 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-.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 -.115E-02 -.134E-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 0.115E-02 -.134E-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 0.115E-02 0.134E-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 -.115E-02 0.134E-02 0.148E-01 ----------------------------------------------------------------------------------------------- 0.253E-10 0.236E-10 0.115E-09 -.121E-12 -.853E-13 0.995E-13 -.346E-13 -.355E-14 -.178E-14 -.825E-12 -.109E-12 0.194E-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 0.226180 0.000000 7.19690 0.43863 17.98697 -0.000000 -0.226180 0.000000 8.21287 3.20797 2.95178 0.132269 0.277207 -0.422655 9.88506 3.20797 9.03953 -0.132269 0.277207 0.422655 3.04550 0.38503 21.03085 -0.132269 -0.277207 0.422655 1.37330 0.38503 14.94310 0.132269 -0.277207 -0.422655 2.24092 0.67074 3.26188 -0.846846 0.781684 0.344832 5.88201 0.67074 8.72944 0.846846 0.781684 -0.344832 9.01744 2.92226 20.72075 0.846846 -0.781684 -0.344832 5.37635 2.92226 15.25319 -0.846846 -0.781684 0.344832 9.24285 3.17089 3.99119 0.914491 -0.082938 0.936114 8.85508 3.17089 8.00013 -0.914491 -0.082938 -0.936114 2.01552 0.42211 19.99144 -0.914491 0.082938 -0.936114 2.40328 0.42211 15.98251 0.914491 0.082938 0.936114 8.82784 3.51151 1.63873 0.400320 0.138436 -0.775111 9.27009 3.51151 10.35258 -0.400320 0.138436 0.775111 2.43053 0.08149 22.34390 -0.400320 -0.138436 0.775111 1.98827 0.08149 13.63005 0.400320 -0.138436 -0.775111 7.53492 1.90307 2.85777 -0.648072 -1.142464 -0.006832 10.56301 1.90307 9.13355 0.648072 -1.142464 0.006832 3.72344 1.68993 21.12486 0.648072 1.142464 0.006832 0.69536 1.68993 14.84909 -0.648072 1.142464 -0.006832 10.67305 1.55146 1.12311 4.288642 -13.830073 -15.334317 7.42488 1.55146 10.86821 -4.288642 -13.830073 15.334317 0.58531 2.04154 22.85953 -4.288642 13.830073 15.334317 3.83348 2.04154 13.11442 4.288642 13.830073 -15.334317 5.09292 2.33329 1.61211 -0.253916 18.442483 -6.515610 3.03001 2.33329 10.37920 0.253916 18.442483 6.515610 6.16544 1.25971 22.37052 0.253916 -18.442483 6.515610 8.22835 1.25971 13.60343 -0.253916 -18.442483 -6.515610 8.01550 0.37439 0.51419 17.032107 -8.078418 -2.303708 0.10744 0.37439 11.47713 -17.032107 -8.078418 2.303708 3.24287 3.21861 23.46844 -17.032107 8.078418 2.303708 11.15093 3.21861 12.50550 17.032107 8.078418 -2.303708 7.79747 1.03622 6.76118 8.922464 -3.536839 -18.444773 10.30046 1.03622 5.23013 -8.922464 -3.536839 18.444773 3.46089 2.55678 17.22145 -8.922464 3.536839 18.444773 0.95790 2.55678 18.75250 8.922464 3.536839 -18.444773 2.79139 1.73542 6.72905 17.729257 19.503286 -0.999691 5.33154 1.73542 5.26227 -17.729257 19.503286 0.999691 8.46697 1.85758 17.25359 -17.729257 -19.503286 0.999691 5.92682 1.85758 18.72036 17.729257 -19.503286 -0.999691 12.88666 3.16543 4.29961 4.397309 3.306478 14.873280 5.21127 3.16543 7.69171 -4.397309 3.306478 -14.873280 -1.62830 0.42757 19.68303 -4.397309 -3.306478 -14.873280 6.04709 0.42757 16.29092 4.397309 -3.306478 14.873280 11.12436 1.39408 1.79390 8.088341 -3.511655 10.655508 6.97358 1.39408 10.19742 -8.088341 -3.511655 -10.655508 0.13401 2.19892 22.18873 -8.088341 3.511655 -10.655508 4.28479 2.19892 13.78522 8.088341 3.511655 10.655508 10.25708 2.17017 1.33823 -12.295554 17.407333 4.855756 7.84085 2.17017 10.65309 12.295554 17.407333 -4.855756 1.00128 1.42283 22.64440 12.295554 -17.407333 -4.855756 3.41752 1.42283 13.32955 -12.295554 -17.407333 4.855756 4.74522 1.63122 1.63322 -9.904566 -17.806084 -0.094540 3.37771 1.63122 10.35810 9.904566 -17.806084 0.094540 6.51314 1.96178 22.34942 9.904566 17.806084 0.094540 7.88066 1.96178 13.62453 -9.904566 17.806084 -0.094540 5.77321 2.22047 2.08169 10.227661 -0.724511 6.747937 2.34973 2.22047 9.90962 -10.227661 -0.724511 -6.747937 5.48516 1.37253 21.90094 -10.227661 0.724511 -6.747937 8.90864 1.37253 14.07301 10.227661 0.724511 6.747937 7.83104 0.88388 1.09361 -4.003139 11.558444 13.378802 0.29189 0.88388 10.89771 4.003139 11.558444 -13.378802 3.42732 2.70912 22.88902 4.003139 -11.558444 -13.378802 10.96647 2.70912 13.08492 -4.003139 -11.558444 13.378802 7.40846 0.22995 0.01919 -13.282053 -3.345350 -11.070965 0.71447 0.22995 11.97213 13.282053 -3.345350 11.070965 3.84990 3.36305 23.96345 13.282053 3.345350 11.070965 10.54389 3.36305 12.01050 -13.282053 3.345350 -11.070965 7.26773 0.76172 7.25954 -14.712930 -7.801100 13.514217 0.85520 0.76172 4.73177 14.712930 -7.801100 -13.514217 3.99063 2.83128 16.72309 14.712930 7.801100 -13.514217 10.40317 2.83128 19.25086 -14.712930 7.801100 13.514217 8.12159 1.71745 7.09166 5.723615 11.420192 5.171655 9.97635 1.71745 4.89965 -5.723615 11.420192 -5.171655 3.13678 1.87555 16.89097 -5.723615 -11.420192 -5.171655 1.28202 1.87555 19.08298 5.723615 -11.420192 5.171655 3.03397 1.07790 7.09406 6.942529 -15.384871 9.163210 5.08897 1.07790 4.89725 -6.942529 -15.384871 -9.163210 8.22440 2.51510 16.88857 -6.942529 15.384871 -9.163210 6.16940 2.51510 19.08538 6.942529 15.384871 9.163210 2.08658 1.58092 6.51128 -24.704315 -4.253475 -8.022127 6.03635 1.58092 5.48003 24.704315 -4.253475 8.022127 9.17179 2.01208 17.47135 24.704315 4.253475 8.022127 5.22201 2.01208 18.50260 -24.704315 4.253475 -8.022127 12.74389 2.47917 3.90197 -2.857081 -13.872069 -7.814705 5.35404 2.47917 8.08934 2.857081 -13.872069 7.814705 -1.48552 1.11383 20.08066 2.857081 13.872069 7.814705 5.90432 1.11383 15.89329 -2.857081 13.872069 -7.814705 7.78930 0.23714 3.81804 -1.588243 10.504566 -7.267748 0.33363 0.23714 8.17328 1.588243 10.504566 7.267748 3.46906 3.35586 20.16460 1.588243 -10.504566 7.267748 10.92473 3.35586 15.80935 -1.588243 -10.504566 -7.267748 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -447.4702944334 eV energy without entropy= -447.4702944334 energy(sigma->0) = -447.47029443 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.6431748E+03 (-0.5092943E+04) number of electron 319.9999977 magnetization augmentation part 20.8796215 magnetization free energy = 0.201597915725E+03 energy without entropy= 0.201638905297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.5343371E+03 (-0.5810220E+03) number of electron 319.9999956 magnetization augmentation part 31.4592743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5043 0.5043 free energy = -0.332739190946E+03 energy without entropy= -0.332709834284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.1644356E+03 (-0.3647877E+02) number of electron 319.9999979 magnetization augmentation part 23.7869864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4838 0.5733 0.3943 free energy = -0.168303569375E+03 energy without entropy= -0.168277343311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1451615E+02 (-0.6660510E+01) number of electron 319.9999985 magnetization augmentation part 21.0790831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5015 0.8634 0.3205 0.3205 free energy = -0.153787423238E+03 energy without entropy= -0.153761885048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.6257126E+01 (-0.3582265E+01) number of electron 320.0000015 magnetization augmentation part 18.9453929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6397 1.0132 0.6748 0.6748 0.1959 free energy = -0.147530297347E+03 energy without entropy= -0.147485020793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2234748E+01 (-0.2759812E+01) number of electron 319.9999983 magnetization augmentation part 21.6147172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7290 1.6732 0.7148 0.5352 0.5352 0.1866 free energy = -0.149765045821E+03 energy without entropy= -0.149687149442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.6063513E+01 (-0.2274427E+01) number of electron 319.9999984 magnetization augmentation part 20.1438186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 1.8226 0.6147 0.6147 0.4856 0.4856 0.1929 free energy = -0.143701532613E+03 energy without entropy= -0.143677805871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3372007E+01 (-0.6509513E+00) number of electron 319.9999974 magnetization augmentation part 21.7220540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6822 1.9221 0.5819 0.5819 0.5917 0.5917 0.1927 0.3133 free energy = -0.140329525963E+03 energy without entropy= -0.140273181524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1578245E+01 (-0.2364542E+00) number of electron 319.9999979 magnetization augmentation part 20.3092092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6239 1.9167 0.5702 0.5702 0.5890 0.5890 0.3301 0.1918 0.2342 free energy = -0.138751281339E+03 energy without entropy= -0.138672848383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.2136636E+00 (-0.5605356E-01) number of electron 319.9999977 magnetization augmentation part 20.5859707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6769 1.9030 0.7947 0.7947 0.6123 0.6123 0.4678 0.4678 0.1926 0.2469 free energy = -0.138537617711E+03 energy without entropy= -0.138468127496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.4212879E+00 (-0.1019434E+00) number of electron 319.9999981 magnetization augmentation part 20.9587527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7789 2.3944 1.1401 1.1401 0.6276 0.6276 0.5498 0.5498 0.3253 0.1929 0.2415 free energy = -0.138958905657E+03 energy without entropy= -0.138869576256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.3090972E+00 (-0.3024049E+00) number of electron 319.9999984 magnetization augmentation part 20.1621660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7524 2.4360 1.1926 1.1926 0.6002 0.6002 0.6545 0.4465 0.4465 0.1929 0.2573 0.2573 free energy = -0.138649808499E+03 energy without entropy= -0.138566536487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1629320E+00 (-0.4333369E-01) number of electron 319.9999984 magnetization augmentation part 20.2303310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7491 2.4218 1.2211 1.2211 0.5801 0.5801 0.5648 0.5648 0.5463 0.5463 0.1930 0.2958 0.2538 free energy = -0.138486876542E+03 energy without entropy= -0.138394340408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.7952875E-01 (-0.2069966E-01) number of electron 319.9999981 magnetization augmentation part 20.5224421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7575 2.4823 1.2479 1.2479 0.6941 0.6941 0.6370 0.6370 0.5056 0.5056 0.4534 0.1930 0.2938 0.2554 free energy = -0.138407347791E+03 energy without entropy= -0.138322498834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.2822667E-01 (-0.9256003E-02) number of electron 319.9999982 magnetization augmentation part 20.5518327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 2.6344 1.7450 1.2055 0.9416 0.9416 0.6417 0.5561 0.5561 0.5110 0.5110 0.4358 0.1930 0.2942 0.2547 free energy = -0.138435574465E+03 energy without entropy= -0.138342064182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1406336E-02 (-0.1470265E-02) number of electron 319.9999982 magnetization augmentation part 20.5020887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8404 2.7780 1.9384 1.1096 1.1096 1.1309 0.5675 0.5675 0.6256 0.5440 0.5440 0.4748 0.4748 0.1930 0.2932 0.2551 free energy = -0.138436980801E+03 energy without entropy= -0.138343719743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.1247657E-01 (-0.1968647E-02) number of electron 319.9999982 magnetization augmentation part 20.4937582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 2.6762 1.6124 1.6124 1.0459 1.0459 0.7897 0.7897 0.5934 0.5934 0.5176 0.5176 0.4829 0.4829 0.1930 0.2935 0.2550 free energy = -0.138424504235E+03 energy without entropy= -0.138334963062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5007837E-02 (-0.1427217E-02) number of electron 319.9999981 magnetization augmentation part 20.5036726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8253 2.6382 1.7256 1.7256 1.0499 1.0499 0.8308 0.8308 0.5726 0.5726 0.5196 0.5196 0.4945 0.4945 0.1930 0.2936 0.2550 0.2638 free energy = -0.138419496398E+03 energy without entropy= -0.138334628095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1007098E-02 (-0.2516231E-03) number of electron 319.9999981 magnetization augmentation part 20.5215115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8535 2.6211 1.7618 1.7618 1.2369 1.2369 0.8156 0.8156 0.5792 0.5792 0.6207 0.6207 0.5214 0.5214 0.4644 0.4644 0.1930 0.2934 0.2550 free energy = -0.138418489300E+03 energy without entropy= -0.138334178459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1986478E-02 (-0.1490576E-03) number of electron 319.9999981 magnetization augmentation part 20.5229394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 2.6539 1.6246 1.6246 1.5502 1.5502 0.9461 0.9461 0.8274 0.8274 0.5842 0.5842 0.5198 0.5198 0.1930 0.2550 0.2934 0.5221 0.4469 0.4469 free energy = -0.138416502823E+03 energy without entropy= -0.138331123519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9159700E-04 (-0.7151207E-04) number of electron 319.9999981 magnetization augmentation part 20.5229394 magnetization free energy = -0.138416411226E+03 energy without entropy= -0.138331419370E+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 -38.2701 2 -38.2701 3 -44.5073 4 -44.5073 5 -95.8555 6 -95.8555 7 -95.8555 8 -95.8555 9 -80.2814 10 -80.2814 11 -80.2814 12 -80.2814 13 -78.6342 14 -78.6342 15 -78.6342 16 -78.6342 17 -82.4556 18 -82.4556 19 -82.4556 20 -82.4556 21 -79.1458 22 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-.618E+01 -.450E+02 -.403E+01 0.598E+00 0.125E+01 0.246E+00 -.163E-01 -.304E-01 -.662E-01 -.652E+01 0.441E+02 -.367E+01 0.618E+01 -.450E+02 0.403E+01 -.598E+00 0.125E+01 -.246E+00 0.163E-01 -.304E-01 0.662E-01 0.834E+01 0.335E+02 -.383E-02 -.848E+01 -.337E+02 0.211E+00 -.292E+00 0.998E+00 -.580E+00 0.909E-02 -.311E-01 0.659E-01 -.834E+01 0.335E+02 0.383E-02 0.848E+01 -.337E+02 -.211E+00 0.292E+00 0.998E+00 0.580E+00 -.909E-02 -.311E-01 -.659E-01 -.834E+01 -.335E+02 0.383E-02 0.848E+01 0.337E+02 -.211E+00 0.292E+00 -.998E+00 0.580E+00 -.909E-02 0.311E-01 -.659E-01 0.834E+01 -.335E+02 -.383E-02 -.848E+01 0.337E+02 0.211E+00 -.292E+00 -.998E+00 -.580E+00 0.909E-02 0.311E-01 0.659E-01 ----------------------------------------------------------------------------------------------- 0.127E-10 -.110E-10 0.584E-10 -.325E-12 -.206E-12 0.178E-12 0.522E-14 0.266E-14 -.699E-14 -.894E-12 -.523E-12 0.122E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 -1.68702 -0.00000 13.04268 -0.000000 -0.000000 -0.000000 4.73621 3.60446 6.68145 -0.000000 100.956830 -0.000000 8.62891 0.48707 19.88425 -0.000000 -100.956830 -0.000000 9.28932 3.66831 3.46681 -0.241721 -0.468924 4.008223 11.34254 3.66831 10.21633 0.241721 -0.468924 -4.008223 4.07580 0.42322 23.09889 0.241721 0.468924 -4.008223 2.02258 0.42322 16.34937 -0.241721 0.468924 4.008223 2.56656 0.80675 3.65285 -4.234625 5.325088 1.319633 6.90586 0.80675 9.71006 4.234625 5.325088 -1.319633 10.79856 3.28478 22.91285 4.234625 -5.325088 -1.319633 6.45926 3.28478 16.85564 -4.234625 -5.325088 1.319633 10.51929 3.60630 4.70840 6.054724 -1.106359 6.628550 10.11257 3.60630 8.97474 -6.054724 -1.106359 -6.628550 2.84583 0.48523 21.85730 -6.054724 1.106359 -6.628550 3.25255 0.48523 17.59096 6.054724 1.106359 6.628550 9.94908 4.00634 2.03370 3.949246 2.566820 -5.841432 10.68278 4.00634 11.64944 -3.949246 2.566820 5.841432 3.41604 0.08519 24.53199 -3.949246 -2.566820 5.841432 2.68234 0.08519 14.91626 3.949246 -2.566820 -5.841432 8.48638 2.10436 3.36303 -1.811220 -8.262900 -3.373946 12.14547 2.10436 10.32011 1.811220 -8.262900 3.373946 4.87873 1.98717 23.20267 1.811220 8.262900 3.373946 1.21964 1.98717 16.24559 -1.811220 8.262900 -3.373946 12.18415 1.00695 0.76813 11.789182 11.143162 4.208884 8.44771 1.00695 12.91501 -11.789182 11.143162 -4.208884 1.18097 3.08458 25.79757 -11.789182 -11.143162 -4.208884 4.91741 3.08458 13.65069 11.789182 -11.143162 4.208884 5.72562 3.67020 1.58111 1.222047 -6.594619 19.113847 3.74680 3.67020 11.78180 -1.222047 -6.594619 -19.113847 7.63950 0.42133 24.98459 -1.222047 6.594619 -19.113847 9.61831 0.42133 14.78390 1.222047 6.594619 19.113847 9.89944 -0.01746 0.72409 -36.133391 -1.356612 12.066021 -0.42702 -0.01746 12.63882 36.133391 -1.356612 -12.066021 -2.11404 0.01746 25.68149 36.133391 1.356612 -12.066021 8.21242 0.01746 13.76677 -36.133391 1.356612 12.066021 9.39339 0.98570 6.67940 -10.807273 7.469194 -1.374733 11.23846 0.98570 7.00374 10.807273 7.469194 1.374733 3.97172 3.10583 19.88630 10.807273 -7.469194 1.374733 2.12665 3.10583 19.56196 -10.807273 -7.469194 -1.374733 4.29419 3.04765 7.41677 -50.933594 -58.785485 82.251815 5.17823 3.04765 5.94614 50.933594 -58.785485 -82.251815 9.07093 1.04388 19.14893 50.933594 58.785485 -82.251815 8.18689 1.04388 20.61956 -50.933594 58.785485 82.251815 14.81523 3.78628 5.90241 -9.694987 3.023978 -9.824462 5.81663 3.78628 7.78073 9.694987 3.023978 9.824462 -1.45011 0.30525 20.66329 9.694987 -3.023978 9.824462 7.54849 0.30525 18.78497 -9.694987 -3.023978 -9.824462 1.79646 1.39460 2.57117 -0.380251 0.090155 0.224252 7.67596 1.39460 10.79173 0.380251 0.090155 -0.224252 0.40922 2.69693 23.67429 0.380251 -0.090155 -0.224252 5.68916 2.69693 15.77397 -0.380251 -0.090155 0.224252 10.86190 3.42758 2.02840 0.074993 -0.137265 -0.674778 9.76996 3.42758 11.65474 -0.074993 -0.137265 0.674778 2.50322 0.66395 24.53730 -0.074993 0.137265 0.674778 3.59516 0.66395 14.91096 0.074993 0.137265 -0.674778 4.82640 0.87935 1.91653 -0.155547 0.193617 -0.573667 4.64602 0.87935 11.44638 0.155547 0.193617 0.573667 8.53872 3.21217 24.64917 0.155547 -0.193617 0.573667 8.71910 3.21217 15.11932 -0.155547 -0.193617 -0.573667 7.08800 2.48876 2.83141 -0.756329 0.018443 -0.449564 2.38442 2.48876 10.53150 0.756329 0.018443 0.449564 6.27712 1.60277 23.73429 0.756329 -0.018443 0.449564 10.98070 1.60277 16.03420 -0.756329 -0.018443 -0.449564 8.60068 1.64149 2.14534 -0.619078 0.522090 3.081799 0.87174 1.64149 11.21757 0.619078 0.522090 -3.081799 4.76444 2.45003 24.42036 0.619078 -0.522090 -3.081799 12.49338 2.45003 15.34813 -0.619078 -0.522090 3.081799 7.55477 0.07808 -0.34534 0.352481 0.094075 1.981675 1.91765 0.07808 13.70825 -0.352481 0.094075 -1.981675 9.18439 4.01345 0.82569 -0.352481 -0.094075 -1.981675 11.44747 4.01345 12.85745 0.352481 -0.094075 1.981675 7.59062 0.43884 8.85492 -0.656552 0.865292 1.235148 1.88179 0.43884 4.50799 0.656552 0.865292 -1.235148 5.77449 3.65269 17.71078 0.656552 -0.865292 -1.235148 11.48332 3.65269 22.05771 -0.656552 -0.865292 1.235148 9.63054 2.58313 8.29080 0.493783 1.948845 0.730752 11.00132 2.58313 5.39234 -0.493783 1.948845 -0.730752 3.73458 1.50839 18.27490 -0.493783 -1.948845 -0.730752 2.36380 1.50839 21.17336 0.493783 -1.948845 0.730752 4.01085 0.38227 8.34238 0.986618 -1.636195 0.771030 5.46156 0.38227 5.02052 -0.986618 -1.636195 -0.771030 9.35426 3.70926 18.22332 -0.986618 1.636195 -0.771030 7.90355 3.70926 21.54517 0.986618 1.636195 0.771030 1.19763 1.56660 6.72032 -3.771884 -2.079169 -0.430967 8.27479 1.56660 6.64258 3.771884 -2.079169 0.430967 1.00805 2.52493 19.52514 3.771884 2.079169 0.430967 5.09033 2.52493 19.92312 -3.771884 2.079169 -0.430967 3.05663 2.06107 3.93597 -0.897481 -0.289662 0.207060 6.41579 2.06107 9.42693 0.897481 -0.289662 -0.207060 -0.85095 2.03045 22.30949 0.897481 0.289662 -0.207060 6.94933 2.03045 17.13877 -0.897481 0.289662 0.207060 8.73981 0.84712 4.03623 -0.419640 0.749056 -0.296715 0.73261 0.84712 9.32668 0.419640 0.749056 0.296715 4.62531 3.24440 22.52947 0.419640 -0.749056 0.296715 12.63251 3.24440 17.23902 -0.419640 -0.749056 -0.296715 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -141.7902836229 eV energy without entropy= -141.7052917670 energy(sigma->0) = -141.74778769 d Force = 0.3701434E+03[-0.683E+03, 0.142E+04] d Energy =-0.3056800E+03 0.676E+03 d Force =-0.1006634E+04[-0.110E+05, 0.896E+04] d Ewald =-0.3818948E+04 0.281E+04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 305.680011 1 .order -426.567042-1358.473604 505.339520 (g-gl).g = 0.136E+04 g.g = 0.136E+04 gl.gl = 0.000E+00 g(Force) = 0.127E+04 g(Stress)= 0.875E+02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.72887 (harmonic = 0.72887) maximal distance =0.86866603 next E = -942.544213 (d E =-495.07392) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8739942E+02 (-0.9992755E+03) number of electron 320.0000017 magnetization augmentation part 17.3655528 magnetization free energy = -0.225815924727E+03 energy without entropy= -0.225785274213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.9935355E+02 (-0.9802740E+02) number of electron 320.0000039 magnetization augmentation part 25.3694453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5959 0.5959 free energy = -0.325169472220E+03 energy without entropy= -0.325169472215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.6747526E+02 (-0.9020947E+01) number of electron 320.0000034 magnetization augmentation part 19.3494439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4916 0.4916 0.4916 free energy = -0.257694215853E+03 energy without entropy= -0.257643241413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.5394559E+01 (-0.3092471E+01) number of electron 320.0000022 magnetization augmentation part 21.2352754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5077 0.5969 0.5969 0.3293 free energy = -0.252299657179E+03 energy without entropy= -0.252256060729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.3529988E+01 (-0.1128108E+01) number of electron 320.0000037 magnetization augmentation part 20.4941492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5257 0.7592 0.7592 0.3853 0.1992 free energy = -0.255829644698E+03 energy without entropy= -0.255769099234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6186344E+01 (-0.7472398E+00) number of electron 320.0000029 magnetization augmentation part 20.5026874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6320 1.1103 1.1103 0.4658 0.2951 0.1785 free energy = -0.249643300245E+03 energy without entropy= -0.249604244235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1628018E+01 (-0.8000698E+00) number of electron 320.0000023 magnetization augmentation part 18.9458565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6267 1.2017 1.2017 0.6845 0.2837 0.1943 0.1943 free energy = -0.251271318224E+03 energy without entropy= -0.251236484833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2924724E+01 (-0.3091150E+00) number of electron 320.0000034 magnetization augmentation part 20.2272625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6306 1.5834 1.0808 0.5212 0.5212 0.3332 0.1872 0.1872 free energy = -0.248346594406E+03 energy without entropy= -0.248286881628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.4247476E+00 (-0.3889903E+00) number of electron 320.0000022 magnetization augmentation part 19.4132845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6926 2.2657 1.1456 0.5369 0.5369 0.3911 0.3233 0.1708 0.1708 free energy = -0.248771341997E+03 energy without entropy= -0.248731164273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1173918E+01 (-0.9720896E-01) number of electron 320.0000028 magnetization augmentation part 19.9124016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 2.3336 1.1832 0.7172 0.7172 0.3528 0.3528 0.3587 0.1726 0.1726 free energy = -0.247597423747E+03 energy without entropy= -0.247487605184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.6103434E+00 (-0.9482618E-01) number of electron 320.0000024 magnetization augmentation part 19.6584144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 2.3018 1.1931 0.8279 0.8279 0.5726 0.3409 0.3101 0.3101 0.1713 0.1713 free energy = -0.248207767165E+03 energy without entropy= -0.248167829288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.6708883E+00 (-0.3874295E-01) number of electron 320.0000027 magnetization augmentation part 19.9479731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 2.3956 1.0862 0.9323 0.9323 0.7970 0.5290 0.3333 0.3064 0.3064 0.1714 0.1714 free energy = -0.247536878907E+03 energy without entropy= -0.247430709652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5930516E-02 (-0.2676781E-01) number of electron 320.0000029 magnetization augmentation part 20.1882582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6813 2.4344 1.3455 0.8401 0.8401 0.5806 0.5806 0.2908 0.2908 0.3148 0.3148 0.1713 0.1713 free energy = -0.247530948392E+03 energy without entropy= -0.247440081556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1957162E-01 (-0.3859642E-02) number of electron 320.0000028 magnetization augmentation part 20.1750710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 2.3642 1.2130 0.8677 0.8677 0.8599 0.8599 0.5101 0.3714 0.3064 0.3064 0.1713 0.1713 0.2449 free energy = -0.247511376775E+03 energy without entropy= -0.247409425520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.9506780E-02 (-0.5981723E-02) number of electron 320.0000027 magnetization augmentation part 20.1142597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7026 2.3334 1.1150 1.1150 0.9931 0.9931 0.7690 0.4404 0.3951 0.3951 0.3212 0.3212 0.3020 0.1714 0.1714 free energy = -0.247520883555E+03 energy without entropy= -0.247413824101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1036656E-01 (-0.7136496E-03) number of electron 320.0000027 magnetization augmentation part 20.1610273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 2.1014 2.1014 1.8868 1.0797 0.7697 0.7697 0.6107 0.6107 0.6007 0.1714 0.1714 0.3746 0.3114 0.3114 0.2741 free energy = -0.247510516992E+03 energy without entropy= -0.247402652173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1771583E-02 (-0.8865121E-03) number of electron 320.0000028 magnetization augmentation part 20.1701210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7974 2.2366 1.9701 1.3478 1.3478 0.9591 0.8020 0.8020 0.5781 0.5781 0.5135 0.1714 0.1714 0.3808 0.3119 0.3119 0.2754 free energy = -0.247508745409E+03 energy without entropy= -0.247397411267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9557229E-03 (-0.4408049E-03) number of electron 320.0000028 magnetization augmentation part 20.1701210 magnetization free energy = -0.247507789686E+03 energy without entropy= -0.247398193767E+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 -36.6218 2 -36.6218 3 -37.6174 4 -37.6174 5 -97.9062 6 -97.9062 7 -97.9062 8 -97.9062 9 -79.8103 10 -79.8103 11 -79.8103 12 -79.8103 13 -78.6742 14 -78.6742 15 -78.6742 16 -78.6742 17 -81.1463 18 -81.1463 19 -81.1463 20 -81.1463 21 -78.9498 22 -78.9498 23 -78.9498 24 -78.9498 25 -75.9196 26 -75.9196 27 -75.9196 28 -75.9196 29 -74.9307 30 -74.9307 31 -74.9307 32 -74.9307 33 -76.0199 34 -76.0199 35 -76.0199 36 -76.0199 37 -76.3069 38 -76.3069 39 -76.3069 40 -76.3069 41 -75.2168 42 -75.2168 43 -75.2168 44 -75.2168 45 -75.8945 46 -75.8945 47 -75.8945 48 -75.8945 49 -38.2667 50 -38.2667 51 -38.2667 52 -38.2667 53 -40.0053 54 -40.0053 55 -40.0053 56 -40.0053 57 -40.2546 58 -40.2546 59 -40.2546 60 -40.2546 61 -37.9518 62 -37.9518 63 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0.104E+02 0.203E+02 0.931E+01 0.115E-01 -.189E+00 -.171E+00 0.942E-02 -.262E-01 0.102E+00 0.110E+02 -.192E+02 0.111E+02 -.104E+02 0.203E+02 -.931E+01 -.115E-01 -.189E+00 0.171E+00 -.942E-02 -.262E-01 -.102E+00 ----------------------------------------------------------------------------------------------- 0.163E-10 -.226E-10 -.389E-10 -.888E-13 0.568E-13 0.288E-12 -.111E-13 0.472E-14 0.747E-14 -.114E-11 -.259E-12 0.153E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 -1.73177 -0.00000 12.75762 -0.000000 0.000000 0.000000 4.55326 3.48252 6.49551 0.000000 51.651200 0.000000 8.24064 0.47384 19.36983 0.000000 -51.651200 0.000000 8.99747 3.54362 3.32706 -0.895776 -1.586992 4.254539 10.94736 3.54362 9.89738 0.895776 -1.586992 -4.254539 3.79644 0.41274 22.53829 0.895776 1.586992 -4.254539 1.84655 0.41274 15.96797 -0.895776 1.586992 4.254539 2.47798 0.77021 3.54687 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5.767944 0.046265 9.949535 -1.50145 0.33698 20.39267 5.767944 -0.046265 9.949535 7.14444 0.33698 18.11360 -5.767944 -0.046265 -9.949535 1.62503 1.39294 2.36436 -0.761534 -0.326592 -1.436554 7.48150 1.39294 10.62667 0.761534 -0.326592 1.436554 0.33058 2.56342 23.26758 0.761534 0.326592 1.436554 5.31241 2.56342 15.23868 -0.761534 0.326592 -1.436554 10.69377 3.09418 1.84157 0.194107 -0.265640 -0.744752 9.25106 3.09418 11.38286 -0.194107 -0.265640 0.744752 2.10014 0.86218 24.02377 -0.194107 0.265640 0.744752 3.54285 0.86218 14.48249 0.194107 0.265640 -0.744752 4.80068 1.07551 1.83876 -0.089794 0.301209 -0.515244 4.30585 1.07551 11.15227 0.089794 0.301209 0.515244 7.99323 2.88085 24.02659 0.089794 -0.301209 0.515244 8.48806 2.88085 14.71308 -0.089794 -0.301209 -0.515244 6.73597 2.41571 2.63110 -1.659267 1.073614 -1.525835 2.37056 2.41571 10.35993 1.659267 1.073614 1.525835 6.05794 1.54065 23.23425 1.659267 -1.073614 1.525835 10.42335 1.54065 15.50542 -1.659267 -1.073614 -1.525835 8.39176 1.44107 1.86379 0.039900 -0.524940 0.805395 0.71477 1.44107 11.12723 -0.039900 -0.524940 -0.805395 4.40215 2.51529 24.00156 -0.039900 0.524940 -0.805395 12.07914 2.51529 14.73811 0.039900 0.524940 0.805395 7.50911 0.11781 -0.25104 1.104372 0.088745 0.929003 1.59742 0.11781 13.24207 -1.104372 0.088745 -0.929003 8.74834 3.83855 0.60115 -1.104372 -0.088745 -0.929003 11.19649 3.83855 12.62328 1.104372 -0.088745 0.929003 7.49884 0.52301 8.42502 -0.629708 0.652148 1.104545 1.60769 0.52301 4.56601 0.629708 0.652148 -1.104545 5.29507 3.43335 17.44033 0.629708 -0.652148 -1.104545 11.18622 3.43335 21.29934 -0.629708 -0.652148 1.104545 9.22403 2.35335 7.96775 0.312628 -0.157592 -0.599680 10.72080 2.35335 5.25668 -0.312628 -0.157592 0.599680 3.56988 1.60301 17.89759 -0.312628 0.157592 0.599680 2.07311 1.60301 20.60867 0.312628 0.157592 -0.599680 3.74944 0.56423 8.00730 1.072799 -0.554397 0.699781 5.35709 0.56423 4.98372 -1.072799 -0.554397 -0.699781 9.04447 3.39213 17.85805 -1.072799 0.554397 -0.699781 7.43682 3.39213 20.88162 1.072799 0.554397 0.699781 1.42867 1.56865 6.65895 -3.817352 -1.924445 -1.182476 7.67786 1.56865 6.33207 3.817352 -1.924445 1.182476 0.52694 2.38771 18.97299 3.817352 1.924445 1.182476 5.11605 2.38771 19.53328 -3.817352 1.924445 -1.182476 2.97682 2.16844 3.92416 -0.041261 0.636853 1.097173 6.12971 2.16844 9.06686 0.041261 0.636853 -1.097173 -1.02121 1.78792 21.70778 0.041261 -0.636853 -1.097173 6.66420 1.78792 16.79848 -0.041261 -0.636853 1.097173 8.48082 0.68628 3.97476 0.498876 -0.834030 1.898660 0.62571 0.68628 9.01627 -0.498876 -0.834030 -1.898660 4.31309 3.27008 21.89059 -0.498876 0.834030 -1.898660 12.16820 3.27008 16.84908 0.498876 0.834030 1.898660 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -251.4045774649 eV energy without entropy= -251.2949815455 energy(sigma->0) = -251.34977951 d Force = 0.1336635E+03[ 0.104E+03, 0.163E+03] d Energy = 0.1096143E+03 0.240E+02 d Force = 0.2168804E+04[ 0.175E+04, 0.259E+04] d Ewald = 0.2390102E+04-0.221E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5352332E+02 (-0.3232466E+03) number of electron 319.9999974 magnetization augmentation part 18.6373443 magnetization free energy = -0.301032065029E+03 energy without entropy= -0.301002112680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2550511E+02 (-0.2184497E+02) number of electron 319.9999955 magnetization augmentation part 23.4163508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4579 0.4579 free energy = -0.326537173487E+03 energy without entropy= -0.326514492295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2191788E+02 (-0.1909826E+01) number of electron 319.9999957 magnetization augmentation part 20.6687206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6527 0.6527 0.6527 free energy = -0.304619291398E+03 energy without entropy= -0.304594316020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1248314E+02 (-0.4144111E+01) number of electron 319.9999987 magnetization augmentation part 20.6835921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5245 0.8145 0.4396 0.3193 free energy = -0.317102431688E+03 energy without entropy= -0.317097665131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1410981E+02 (-0.5748320E+00) number of electron 319.9999960 magnetization augmentation part 21.1866328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5823 1.2009 0.5992 0.2646 0.2646 free energy = -0.302992626283E+03 energy without entropy= -0.302970589803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4286086E+00 (-0.2482851E+00) number of electron 319.9999976 magnetization augmentation part 20.4453264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5799 1.3123 0.5356 0.4297 0.4297 0.1919 free energy = -0.303421234907E+03 energy without entropy= -0.303370232336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1131601E+01 (-0.1185188E+00) number of electron 319.9999968 magnetization augmentation part 20.5450380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5567 1.3482 0.5419 0.5419 0.4527 0.2579 0.1976 free energy = -0.302289634355E+03 energy without entropy= -0.302222211221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1175144E+00 (-0.7466177E-01) number of electron 319.9999963 magnetization augmentation part 20.6833560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6148 1.7606 0.6529 0.6529 0.4174 0.4174 0.2013 0.2013 free energy = -0.302172119931E+03 energy without entropy= -0.302109126133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1596454E-02 (-0.5757437E-01) number of electron 319.9999967 magnetization augmentation part 20.5460641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6996 1.9755 1.0854 0.8833 0.4193 0.4193 0.4323 0.1911 0.1911 free energy = -0.302173716385E+03 energy without entropy= -0.302097523701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3858447E-01 (-0.8209330E-01) number of electron 319.9999961 magnetization augmentation part 20.6727691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7014 2.0725 1.2386 0.6972 0.6972 0.4953 0.3686 0.3686 0.1873 0.1873 free energy = -0.302212300858E+03 energy without entropy= -0.302159518962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.1323077E+00 (-0.3294926E-01) number of electron 319.9999965 magnetization augmentation part 20.5881736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6944 2.1918 1.3247 0.7028 0.7028 0.5286 0.3748 0.3748 0.3694 0.1873 0.1873 free energy = -0.302079993117E+03 energy without entropy= -0.301999913597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6346738E-03 (-0.1157431E-02) number of electron 319.9999966 magnetization augmentation part 20.5775532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6984 2.3109 1.3025 0.7707 0.7707 0.4899 0.4899 0.4517 0.3609 0.3609 0.1873 0.1873 free energy = -0.302080627791E+03 energy without entropy= -0.301998325257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1895018E-02 (-0.2978488E-03) number of electron 319.9999967 magnetization augmentation part 20.5457234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7739 2.2646 1.9600 0.8947 0.8947 0.6640 0.6640 0.4741 0.3722 0.3722 0.3514 0.1873 0.1873 free energy = -0.302082522809E+03 energy without entropy= -0.301999111670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.4732141E-02 (-0.4645203E-02) number of electron 319.9999965 magnetization augmentation part 20.5713909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7692 2.2480 2.2480 0.8667 0.8667 0.6092 0.6092 0.6383 0.3778 0.3778 0.4433 0.3399 0.1873 0.1873 free energy = -0.302077790668E+03 energy without entropy= -0.301993547380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2202097E-02 (-0.3222981E-03) number of electron 319.9999966 magnetization augmentation part 20.5582040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8108 2.6714 2.0370 0.9712 0.9712 0.8546 0.6391 0.6391 0.6475 0.4457 0.3773 0.3773 0.1873 0.1873 0.3448 free energy = -0.302075588572E+03 energy without entropy= -0.301989654184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6906746E-04 (-0.3171623E-03) number of electron 319.9999966 magnetization augmentation part 20.5582040 magnetization free energy = -0.302075519504E+03 energy without entropy= -0.301988890399E+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 -36.5925 2 -36.5924 3 -36.9101 4 -36.9101 5 -98.6457 6 -98.6457 7 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0.511E-14 -.134E-11 -.742E-12 0.160E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 -1.75678 -0.00000 12.59833 -0.000000 -0.000000 0.000000 4.45103 3.41442 6.39161 0.000000 26.533209 0.000000 8.02368 0.46641 19.08238 -0.000000 -26.533209 0.000000 8.83438 3.47398 3.24892 -0.990472 -2.205628 3.195954 10.72653 3.47398 9.71918 0.990472 -2.205628 -3.195954 3.64033 0.40685 22.22506 0.990472 2.205628 -3.195954 1.74818 0.40685 15.75481 -0.990472 2.205628 3.195954 2.42840 0.74990 3.48765 -1.282512 1.099550 1.039207 6.47367 0.74990 9.29556 1.282512 1.099550 -1.039207 10.04632 3.13093 21.98634 1.282512 -1.099550 -1.039207 6.00104 3.13093 16.17842 -1.282512 -1.099550 1.039207 9.98062 3.42221 4.40596 0.718417 0.374359 0.441912 9.58030 3.42221 8.56214 -0.718417 0.374359 -0.441912 2.49410 0.45862 21.06803 -0.718417 -0.374359 -0.441912 2.89442 0.45862 16.91185 0.718417 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-1.216383 -1.079936 8.96243 2.91030 11.23085 -0.502213 -1.216383 1.079936 1.87623 0.97053 23.73673 -0.502213 1.216383 1.079936 3.51229 0.97053 14.24314 0.502213 1.216383 -1.079936 4.78511 1.18265 1.79499 0.297611 1.545081 -0.540014 4.11696 1.18265 10.98822 -0.297611 1.545081 0.540014 7.68960 2.69818 23.67900 -0.297611 -1.545081 0.540014 8.35776 2.69818 14.48576 0.297611 -1.545081 -0.540014 6.54069 2.37478 2.52012 -2.500161 1.871239 -2.344915 2.36138 2.37478 10.26309 2.500161 1.871239 2.344915 5.93403 1.50605 22.95387 2.500161 -1.871239 2.344915 10.11334 1.50605 15.21090 -2.500161 -1.871239 -2.344915 8.27494 1.33069 1.70762 1.283647 -1.650826 -0.818200 0.62713 1.33069 11.07560 -1.283647 -1.650826 0.818200 4.19978 2.55014 23.76637 -1.283647 1.650826 0.818200 11.84759 2.55014 14.39839 1.283647 1.650826 -0.818200 7.48165 0.13955 -0.19981 2.769252 -0.021546 1.277879 1.42042 0.13955 12.98303 -2.769252 -0.021546 -1.277879 8.50662 3.74128 0.47714 -2.769252 0.021546 -1.277879 11.05430 3.74128 12.49096 2.769252 0.021546 1.277879 7.44619 0.56896 8.18562 0.195245 0.376237 -0.122204 1.45588 0.56896 4.59759 -0.195245 0.376237 0.122204 5.02852 3.31187 17.28836 -0.195245 -0.376237 0.122204 11.01884 3.31187 20.87640 0.195245 -0.376237 -0.122204 8.99773 2.22655 7.78790 0.018611 -1.663923 -1.664653 10.56319 2.22655 5.18021 -0.018611 -1.663923 1.664653 3.47699 1.65428 17.68609 -0.018611 1.663923 1.664653 1.91153 1.65428 20.29378 0.018611 1.663923 -1.664653 3.60447 0.66376 7.82114 0.881238 1.217044 -0.016514 5.29760 0.66376 4.96207 -0.881238 1.217044 0.016514 8.87024 3.21707 17.65285 -0.881238 -1.217044 0.016514 7.17712 3.21707 20.51192 0.881238 -1.217044 -0.016514 1.55456 1.56919 6.62314 -2.486494 -1.124254 -1.131196 7.34751 1.56919 6.16008 2.486494 -1.124254 1.131196 0.26131 2.31163 18.66596 2.486494 1.124254 1.131196 5.12721 2.31163 19.31391 -2.486494 1.124254 -1.131196 2.93164 2.22650 3.91673 0.699956 1.749387 2.045116 5.97043 2.22650 8.86649 -0.699956 1.749387 -2.045116 -1.11576 1.65433 21.37237 -0.699956 -1.749387 -2.045116 6.50428 1.65433 16.60750 0.699956 -1.749387 2.045116 8.33569 0.59786 3.93966 1.023849 -1.904549 3.170077 0.56638 0.59786 8.84355 -1.023849 -1.904549 -3.170077 4.13903 3.28297 21.53433 -1.023849 1.904549 -3.170077 11.90834 3.28297 16.63043 1.023849 1.904549 3.170077 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -306.2395574602 eV energy without entropy= -306.1529283543 energy(sigma->0) = -306.19624291 d Force = 0.5821067E+02[ 0.574E+02, 0.591E+02] d Energy = 0.5483498E+02 0.338E+01 d Force = 0.8507436E+03[ 0.714E+03, 0.988E+03] d Ewald = 0.9945557E+03-0.144E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7382519E+02 (-0.1116060E+04) number of electron 319.9999944 magnetization augmentation part 19.2501566 magnetization free energy = -0.375900782228E+03 energy without entropy= -0.375900782228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6351235E+02 (-0.8969951E+02) number of electron 319.9999947 magnetization augmentation part 24.3316732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6108 0.6108 free energy = -0.439413134987E+03 energy without entropy= -0.439413134987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1323076E+02 (-0.3268561E+01) number of electron 319.9999946 magnetization augmentation part 22.5522417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 0.8288 1.3509 free energy = -0.426182374662E+03 energy without entropy= -0.426182374662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1764994E+01 (-0.1685031E+01) number of electron 319.9999946 magnetization augmentation part 21.8614002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 2.2041 0.8882 0.8882 free energy = -0.424417380215E+03 energy without entropy= -0.424417380215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1371896E+00 (-0.7969945E-01) number of electron 319.9999947 magnetization augmentation part 22.0287933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 2.4923 0.8942 0.8942 0.9817 free energy = -0.424280190571E+03 energy without entropy= -0.424280190571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1446806E-01 (-0.2413270E-01) number of electron 319.9999946 magnetization augmentation part 21.9230349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 2.6886 1.3225 0.8380 0.8380 0.9220 free energy = -0.424265722510E+03 energy without entropy= -0.424265722510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8633410E-02 (-0.3450754E-02) number of electron 319.9999946 magnetization augmentation part 21.9509565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 3.2204 1.8612 0.9544 0.8639 0.8639 0.6719 free energy = -0.424257089101E+03 energy without entropy= -0.424257089101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1273249E-02 (-0.1221930E-02) number of electron 319.9999946 magnetization augmentation part 21.9610542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 2.5516 1.9223 1.1372 1.1372 0.8460 0.8460 0.7122 free energy = -0.424255815852E+03 energy without entropy= -0.424255815852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4810396E-03 (-0.3069162E-03) number of electron 319.9999946 magnetization augmentation part 21.9610542 magnetization free energy = -0.424255334812E+03 energy without entropy= -0.424255334812E+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 -37.3730 2 -37.3730 3 -37.4403 4 -37.4403 5 -97.5653 6 -97.5653 7 -97.5653 8 -97.5653 9 -77.2701 10 -77.2700 11 -77.2701 12 -77.2700 13 -76.9638 14 -76.9638 15 -76.9638 16 -76.9638 17 -77.7807 18 -77.7807 19 -77.7807 20 -77.7807 21 -76.9359 22 -76.9360 23 -76.9359 24 -76.9360 25 -75.1027 26 -75.1027 27 -75.1027 28 -75.1027 29 -74.8227 30 -74.8227 31 -74.8227 32 -74.8227 33 -75.2266 34 -75.2266 35 -75.2266 36 -75.2266 37 -76.0353 38 -76.0352 39 -76.0353 40 -76.0352 41 -74.4906 42 -74.4906 43 -74.4906 44 -74.4906 45 -75.2415 46 -75.2415 47 -75.2415 48 -75.2415 49 -37.6301 50 -37.6301 51 -37.6301 52 -37.6301 53 -37.8024 54 -37.8023 55 -37.8024 56 -37.8023 57 -37.5094 58 -37.5093 59 -37.5094 60 -37.5093 61 -37.4121 62 -37.4121 63 -37.4121 64 -37.4121 65 -37.5446 66 -37.5446 67 -37.5446 68 -37.5446 69 -37.6761 70 -37.6760 71 -37.6761 72 -37.6760 73 -38.0621 74 -38.0621 75 -38.0621 76 -38.0621 77 -38.0231 78 -38.0231 79 -38.0231 80 -38.0231 81 -37.2396 82 -37.2396 83 -37.2396 84 -37.2396 85 -37.1647 86 -37.1647 87 -37.1647 88 -37.1647 89 -37.6520 90 -37.6520 91 -37.6520 92 -37.6520 93 -37.6844 94 -37.6844 95 -37.6844 96 -37.6844 E-fermi : -0.3143 XC(G=0): -8.1480 alpha+bet : -6.1346 Fermi energy: -0.3142742769 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1311 2.00000 2 -25.1308 2.00000 3 -25.1303 2.00000 4 -25.1300 2.00000 5 -21.6406 2.00000 6 -21.6393 2.00000 7 -21.6381 2.00000 8 -21.6367 2.00000 9 -21.1338 2.00000 10 -21.1336 2.00000 11 -21.1326 2.00000 12 -21.1324 2.00000 13 -20.9288 2.00000 14 -20.9280 2.00000 15 -20.9269 2.00000 16 -20.9262 2.00000 17 -19.0006 2.00000 18 -19.0004 2.00000 19 -18.4520 2.00000 20 -18.4492 2.00000 21 -18.4393 2.00000 22 -18.4371 2.00000 23 -18.0721 2.00000 24 -18.0718 2.00000 25 -18.0695 2.00000 26 -18.0687 2.00000 27 -17.8973 2.00000 28 -17.8973 2.00000 29 -17.6160 2.00000 30 -17.6159 2.00000 31 -17.4105 2.00000 32 -17.4105 2.00000 33 -17.4077 2.00000 34 -17.4077 2.00000 35 -17.2937 2.00000 36 -17.2936 2.00000 37 -16.9466 2.00000 38 -16.9465 2.00000 39 -16.6175 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92 -4.9130 2.00000 93 -4.9118 2.00000 94 -4.8984 2.00000 95 -4.7335 2.00000 96 -4.7205 2.00000 97 -4.6862 2.00000 98 -4.6585 2.00000 99 -4.5464 2.00000 100 -4.5316 2.00000 101 -4.5117 2.00000 102 -4.5052 2.00000 103 -4.3895 2.00000 104 -4.3003 2.00000 105 -4.2704 2.00000 106 -4.1028 2.00000 107 -4.0745 2.00000 108 -3.9269 2.00000 109 -3.9030 2.00000 110 -3.8717 2.00000 111 -3.8698 2.00000 112 -3.8035 2.00000 113 -3.7668 2.00000 114 -3.7619 2.00000 115 -3.6948 2.00000 116 -3.6877 2.00000 117 -3.6266 2.00000 118 -3.5836 2.00000 119 -3.5737 2.00000 120 -3.5555 2.00000 121 -3.4459 2.00000 122 -3.4175 2.00000 123 -3.3930 2.00000 124 -3.3407 2.00000 125 -3.2692 2.00000 126 -3.1749 2.00000 127 -3.0627 2.00000 128 -3.0539 2.00000 129 -2.9151 2.00000 130 -2.8652 2.00000 131 -2.8592 2.00000 132 -2.8369 2.00000 133 -2.7962 2.00000 134 -2.7787 2.00000 135 -2.7629 2.00000 136 -2.7413 2.00000 137 -2.5141 2.00000 138 -2.5014 2.00000 139 -2.2880 2.00000 140 -2.2664 2.00000 141 -2.2413 2.00000 142 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-.104E+02 -.256E+02 0.109E+02 0.881E+01 0.238E+02 -.510E+00 -.181E+01 -.142E+01 0.115E-02 0.156E-02 0.652E-02 0.118E+02 -.104E+02 0.256E+02 -.109E+02 0.881E+01 -.238E+02 0.510E+00 -.181E+01 0.142E+01 -.115E-02 0.156E-02 -.652E-02 0.155E+02 -.141E+02 0.337E+02 -.149E+02 0.137E+02 -.325E+02 0.689E+00 -.229E+01 0.245E+01 -.123E-03 0.905E-03 -.767E-02 -.155E+02 -.141E+02 -.337E+02 0.149E+02 0.137E+02 0.325E+02 -.689E+00 -.229E+01 -.245E+01 0.123E-03 0.905E-03 0.767E-02 -.155E+02 0.141E+02 -.337E+02 0.149E+02 -.137E+02 0.325E+02 -.689E+00 0.229E+01 -.245E+01 0.123E-03 -.905E-03 0.767E-02 0.155E+02 0.141E+02 0.337E+02 -.149E+02 -.137E+02 -.325E+02 0.689E+00 0.229E+01 0.245E+01 -.123E-03 -.905E-03 -.767E-02 ----------------------------------------------------------------------------------------------- 0.156E-10 0.867E-11 0.132E-09 0.135E-12 -.151E-12 -.355E-13 -.833E-14 -.711E-14 0.799E-14 0.869E-13 -.215E-12 0.126E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 -1.80442 -0.00000 12.29482 -0.000000 -0.000000 0.000000 4.25625 3.28476 6.19363 0.000000 4.676415 0.000000 7.61029 0.45215 18.53468 -0.000000 -4.676415 0.000000 8.52366 3.34143 3.09992 -0.672513 -1.283178 2.301734 10.30576 3.34143 9.37979 0.672513 -1.283178 -2.301734 3.34288 0.39548 21.62839 0.672513 1.283178 -2.301734 1.56078 0.39548 15.34852 -0.672513 1.283178 2.301734 2.33358 0.71161 3.37485 0.703720 -0.675605 0.044443 6.17892 0.71161 9.01242 -0.703720 -0.675605 -0.044443 9.53296 3.02530 21.35346 -0.703720 0.675605 -0.044443 5.68762 3.02530 15.71589 0.703720 0.675605 0.044443 9.61337 3.29642 4.19996 -1.153581 0.007762 -1.405699 9.21605 3.29642 8.27975 1.153581 0.007762 1.405699 2.25317 0.44050 20.52835 1.153581 -0.007762 1.405699 2.65049 0.44050 16.44856 -1.153581 -0.007762 -1.405699 9.15188 3.65464 1.75184 0.772496 0.251860 -0.011361 9.67755 3.65464 10.72787 -0.772496 0.251860 0.011361 2.71466 0.08227 22.97647 -0.772496 -0.251860 0.011361 2.18899 0.08227 14.00044 0.772496 -0.251860 -0.011361 7.80844 1.95883 3.00333 0.964733 2.105098 -0.257672 11.02099 1.95883 9.47638 -0.964733 2.105098 0.257672 4.05810 1.77809 21.72498 -0.964733 -2.105098 0.257672 0.84555 1.77809 15.25193 0.964733 -2.105098 -0.257672 11.11001 1.36584 1.00093 1.357838 7.368445 8.369362 7.71941 1.36584 11.47878 -1.357838 7.368445 -8.369362 0.75653 2.37107 23.72738 -1.357838 -7.368445 -8.369362 4.14713 2.37107 13.24953 1.357838 -7.368445 8.369362 5.27219 2.75714 1.59386 2.287500 -8.585360 6.397465 3.24031 2.75714 10.79341 -2.287500 -8.585360 -6.397465 6.59435 0.97977 23.13445 -2.287500 8.585360 -6.397465 8.62623 0.97977 13.93490 2.287500 8.585360 6.397465 8.58855 0.24467 0.57917 -10.840367 4.309501 1.861563 -0.07605 0.24467 11.80810 10.840367 4.309501 -1.861563 -1.88047 -0.24467 24.10292 10.840367 -4.309501 -1.861563 6.78413 -0.24467 12.87399 -10.840367 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1.17161 0.65247 4.65471 -2.415656 0.624036 2.842367 4.52565 3.08444 16.99575 -2.415656 -0.624036 2.842367 10.69493 3.08444 20.07360 2.415656 -0.624036 -2.842367 8.56967 1.99083 7.44769 -0.454182 -3.080707 -2.654799 10.25976 1.99083 5.03202 0.454182 -3.080707 2.654799 3.29687 1.74608 17.28062 0.454182 3.080707 2.654799 1.60678 1.74608 19.69629 -0.454182 3.080707 -2.654799 3.33240 0.84546 7.47046 0.664024 4.409007 -1.432940 5.18010 0.84546 4.91680 -0.664024 4.409007 1.432940 8.53414 2.89145 17.25785 -0.664024 -4.409007 1.432940 6.68644 2.89145 19.81151 0.664024 -4.409007 -1.432940 1.78251 1.56804 6.54924 2.248283 1.371946 0.111326 6.72999 1.56804 5.83803 -2.248283 1.371946 -0.111326 -0.23289 2.16887 18.08663 -2.248283 -1.371946 -0.111326 5.13655 2.16887 18.89028 2.248283 -1.371946 0.111326 2.84338 2.32996 3.89949 1.409195 3.323437 3.250876 5.66912 2.32996 8.48778 -1.409195 3.323437 -3.250876 -1.29376 1.40695 20.73638 -1.409195 -3.323437 -3.250876 6.19742 1.40695 16.24053 1.409195 -3.323437 3.250876 8.05762 0.43482 3.87006 1.265965 -2.706258 3.667446 0.45489 0.43482 8.51721 -1.265965 -2.706258 -3.667446 3.80893 3.30209 20.85825 -1.265965 2.706258 -3.667446 11.41165 3.30209 16.21110 1.265965 2.706258 3.667446 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -429.1164623090 eV energy without entropy= -429.1164623090 energy(sigma->0) = -429.11646231 d Force = 0.1130128E+03[ 0.118E+03, 0.108E+03] d Energy = 0.1228769E+03-0.986E+01 d Force = 0.7886678E+03[ 0.238E+03, 0.134E+04] d Ewald = 0.1125815E+04-0.337E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5210493E+02 (-0.3198792E+03) number of electron 320.0000024 magnetization augmentation part 22.2898645 magnetization free energy = -0.476360745997E+03 energy without entropy= -0.476360745997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.8155172E+01 (-0.1182609E+02) number of electron 320.0000023 magnetization augmentation part 23.4490638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 0.8742 free energy = -0.484515917853E+03 energy without entropy= -0.484515917853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.8605729E+00 (-0.2465109E+00) number of electron 320.0000023 magnetization augmentation part 23.3337555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 1.0083 1.7823 free energy = -0.483655344943E+03 energy without entropy= -0.483655344943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.4024485E+00 (-0.1580147E+00) number of electron 320.0000023 magnetization augmentation part 23.2300066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 1.9494 0.9628 0.9628 free energy = -0.483252896447E+03 energy without entropy= -0.483252896447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1555927E-01 (-0.2348312E-01) number of electron 320.0000023 magnetization augmentation part 23.2649050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 2.0118 1.0348 1.0348 0.8845 free energy = -0.483237337179E+03 energy without entropy= -0.483237337179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1604507E-02 (-0.2954874E-02) number of electron 320.0000023 magnetization augmentation part 23.2612269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 1.8464 1.8464 0.9229 0.8824 0.8824 free energy = -0.483238941687E+03 energy without entropy= -0.483238941687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.5283104E-03 (-0.2363408E-03) number of electron 320.0000023 magnetization augmentation part 23.2612269 magnetization free energy = -0.483238413376E+03 energy without entropy= -0.483238413376E+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 -38.0445 2 -38.0445 3 -38.2866 4 -38.2866 5 -96.2291 6 -96.2291 7 -96.2291 8 -96.2291 9 -75.8667 10 -75.8667 11 -75.8667 12 -75.8667 13 -75.7322 14 -75.7322 15 -75.7322 16 -75.7322 17 -76.1202 18 -76.1202 19 -76.1202 20 -76.1202 21 -75.7336 22 -75.7336 23 -75.7336 24 -75.7336 25 -75.3725 26 -75.3725 27 -75.3725 28 -75.3725 29 -75.1344 30 -75.1345 31 -75.1344 32 -75.1345 33 -75.4703 34 -75.4703 35 -75.4703 36 -75.4703 37 -75.9709 38 -75.9709 39 -75.9709 40 -75.9709 41 -75.3552 42 -75.3552 43 -75.3552 44 -75.3552 45 -75.5192 46 -75.5192 47 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0.00000 167 4.8901 0.00000 168 4.9146 0.00000 169 5.4008 0.00000 170 5.5143 0.00000 171 5.6302 0.00000 172 5.6564 0.00000 173 5.7831 0.00000 174 5.8397 0.00000 175 5.8922 0.00000 176 5.9333 0.00000 177 5.9554 0.00000 178 5.9784 0.00000 179 5.9850 0.00000 180 6.1500 0.00000 181 6.3678 0.00000 182 6.3735 0.00000 183 6.4863 0.00000 184 6.5129 0.00000 185 6.6914 0.00000 186 6.7009 0.00000 187 6.7176 0.00000 188 6.7324 0.00000 189 6.9468 0.00000 190 7.0176 0.00000 191 7.0196 0.00000 192 7.0608 0.00000 193 7.2575 0.00000 194 7.2848 0.00000 195 7.3238 0.00000 196 7.3787 0.00000 197 7.4003 0.00000 198 7.5240 0.00000 199 7.5579 0.00000 200 7.5627 0.00000 201 7.6022 0.00000 202 7.7639 0.00000 203 7.8398 0.00000 204 7.8459 0.00000 205 7.9085 0.00000 206 7.9538 0.00000 207 7.9689 0.00000 208 8.0655 0.00000 209 8.1619 0.00000 210 8.2973 0.00000 211 8.3245 0.00000 212 8.3910 0.00000 213 8.4694 0.00000 214 8.5664 0.00000 215 8.6109 0.00000 216 8.6367 0.00000 217 8.6422 0.00000 218 8.7017 0.00000 219 8.7472 0.00000 220 8.7528 0.00000 221 8.8454 0.00000 222 8.8762 0.00000 223 8.8785 0.00000 224 9.0813 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.2998 2.00000 2 -24.2993 2.00000 3 -24.2990 2.00000 4 -24.2982 2.00000 5 -20.4381 2.00000 6 -20.4324 2.00000 7 -20.4244 2.00000 8 -20.4176 2.00000 9 -20.2673 2.00000 10 -20.2631 2.00000 11 -20.1962 2.00000 12 -20.1926 2.00000 13 -20.1464 2.00000 14 -20.1398 2.00000 15 -20.1256 2.00000 16 -20.1228 2.00000 17 -19.9352 2.00000 18 -19.9330 2.00000 19 -19.6780 2.00000 20 -19.6749 2.00000 21 -19.5268 2.00000 22 -19.5251 2.00000 23 -19.4463 2.00000 24 -19.4452 2.00000 25 -19.4334 2.00000 26 -19.4324 2.00000 27 -19.2413 2.00000 28 -19.2147 2.00000 29 -19.0834 2.00000 30 -19.0815 2.00000 31 -19.0010 2.00000 32 -18.9572 2.00000 33 -18.8761 2.00000 34 -18.8615 2.00000 35 -18.7872 2.00000 36 -18.7701 2.00000 37 -18.6759 2.00000 38 -18.6756 2.00000 39 -18.4899 2.00000 40 -18.4899 2.00000 41 -10.4929 2.00000 42 -10.4887 2.00000 43 -10.4742 2.00000 44 -10.4577 2.00000 45 -8.2331 2.00000 46 -8.2200 2.00000 47 -8.1248 2.00000 48 -8.1094 2.00000 49 -8.0453 2.00000 50 -8.0242 2.00000 51 -7.9842 2.00000 52 -7.9528 2.00000 53 -7.9366 2.00000 54 -7.9017 2.00000 55 -7.8640 2.00000 56 -7.8114 2.00000 57 -7.3318 2.00000 58 -7.3210 2.00000 59 -7.2116 2.00000 60 -7.1918 2.00000 61 -7.1355 2.00000 62 -7.0632 2.00000 63 -6.9892 2.00000 64 -6.9579 2.00000 65 -6.9228 2.00000 66 -6.8887 2.00000 67 -6.8625 2.00000 68 -6.7947 2.00000 69 -6.7494 2.00000 70 -6.6997 2.00000 71 -6.6692 2.00000 72 -6.5469 2.00000 73 -6.4865 2.00000 74 -6.3890 2.00000 75 -6.2970 2.00000 76 -6.2401 2.00000 77 -6.1316 2.00000 78 -6.0679 2.00000 79 -5.9754 2.00000 80 -5.9020 2.00000 81 -5.8410 2.00000 82 -5.8369 2.00000 83 -5.7954 2.00000 84 -5.7324 2.00000 85 -5.7112 2.00000 86 -5.6054 2.00000 87 -5.5772 2.00000 88 -5.5408 2.00000 89 -5.4907 2.00000 90 -5.4223 2.00000 91 -5.4036 2.00000 92 -5.3198 2.00000 93 -5.2964 2.00000 94 -5.2254 2.00000 95 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19.46234 0.624340 -3.665959 -1.123042 1.89340 1.56690 6.51082 3.801419 2.113102 0.633896 6.42432 1.56690 5.67848 -3.801419 2.113102 -0.633896 -0.47691 2.09806 17.79843 -3.801419 -2.113102 -0.633896 5.13814 2.09806 18.67700 3.801419 -2.113102 0.633896 2.79868 2.37983 3.89007 0.975151 2.362504 2.258480 5.51903 2.37983 8.29922 -0.975151 2.362504 -2.258480 -1.38219 1.28513 20.41918 -0.975151 -2.362504 -2.258480 6.04342 1.28513 16.05625 0.975151 -2.362504 2.258480 7.91817 0.35471 3.83455 0.709100 -1.183197 1.814595 0.39954 0.35471 8.35474 -0.709100 -1.183197 -1.814595 3.64428 3.31025 20.52092 -0.709100 1.183197 -1.814595 11.16291 3.31025 16.00073 0.709100 1.183197 1.814595 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -488.5561065707 eV energy without entropy= -488.5561065707 energy(sigma->0) = -488.55610657 d Force = 0.5250361E+02[ 0.449E+02, 0.601E+02] d Energy = 0.5943964E+02-0.694E+01 d Force =-0.6595178E+02[-0.253E+03, 0.121E+03] d Ewald = 0.1045576E+03-0.171E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1539531E+02 (-0.8671010E+02) number of electron 320.0000022 magnetization augmentation part 23.8673341 magnetization free energy = -0.498634248136E+03 energy without entropy= -0.498634248136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1880786E+01 (-0.2505709E+01) number of electron 320.0000023 magnetization augmentation part 24.2555738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0494 1.0494 free energy = -0.500515033845E+03 energy without entropy= -0.500515033845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3004676E+00 (-0.5223753E-01) number of electron 320.0000023 magnetization augmentation part 24.2894364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 1.0846 1.8312 free energy = -0.500214566243E+03 energy without entropy= -0.500214566243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8885480E-01 (-0.3048493E-01) number of electron 320.0000023 magnetization augmentation part 24.2444406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 2.1380 0.9733 0.9733 free energy = -0.500125711447E+03 energy without entropy= -0.500125711447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1595880E-02 (-0.5185310E-02) number of electron 320.0000023 magnetization augmentation part 24.2473328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 2.0513 0.9209 0.9209 0.9571 free energy = -0.500127307327E+03 energy without entropy= -0.500127307327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4537604E-03 (-0.3740734E-03) number of electron 320.0000023 magnetization augmentation part 24.2473328 magnetization free energy = -0.500126853567E+03 energy without 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----------------------------------------------------------------------------------------------- -.128E-10 0.598E-11 0.254E-10 0.888E-13 -.163E-12 0.284E-13 -.644E-14 -.115E-13 0.142E-13 0.220E-11 -.244E-11 -.561E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 -1.84016 -0.00000 12.06719 -0.000000 -0.000000 -0.000000 4.11016 3.18758 6.04515 -0.000000 1.061544 -0.000000 7.30025 0.44140 18.12390 -0.000000 -1.061544 -0.000000 8.29063 3.24209 2.98811 -0.239094 -0.250231 0.621304 9.99018 3.24209 9.12530 0.239094 -0.250231 -0.621304 3.11978 0.38689 21.18094 0.239094 0.250231 -0.621304 1.42023 0.38689 15.04375 -0.239094 0.250231 0.621304 2.26231 0.68308 3.29026 -0.153788 0.206790 0.178059 5.95801 0.68308 8.80005 0.153788 0.206790 -0.178059 9.14810 2.94590 20.87879 0.153788 -0.206790 -0.178059 5.45239 2.94590 15.36901 -0.153788 -0.206790 0.178059 9.33817 3.20205 4.04566 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2.06280 18.56997 2.608129 -1.776426 0.366731 2.77619 2.40429 3.88517 0.313098 0.226940 0.636856 5.44413 2.40429 8.20514 -0.313098 0.226940 -0.636856 -1.42626 1.22469 20.26078 -0.313098 -0.226940 -0.636856 5.96627 1.22469 15.96391 0.313098 -0.226940 0.636856 7.84835 0.31501 3.81662 0.122430 0.957955 -0.213389 0.37197 0.31501 8.27368 -0.122430 0.957955 0.213389 3.56206 3.31397 20.35243 -0.122430 -0.957955 0.213389 11.03844 3.31397 15.89537 0.122430 -0.957955 -0.213389 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.7149651999 eV energy without entropy= -505.7149651999 energy(sigma->0) = -505.71496520 d Force = 0.1526378E+02[ 0.791E+01, 0.226E+02] d Energy = 0.1715886E+02-0.190E+01 d Force =-0.1880165E+03[-0.249E+03,-0.127E+03] d Ewald =-0.1054592E+03-0.826E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.6622548E+00 (-0.1539134E+02) number of electron 320.0000035 magnetization augmentation part 24.5939908 magnetization free energy = -0.500789562139E+03 energy without entropy= -0.500789562139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3155165E+00 (-0.4368924E+00) number of electron 320.0000035 magnetization augmentation part 24.7435700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0847 1.0847 free energy = -0.501105078668E+03 energy without entropy= -0.501105078668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6742929E-01 (-0.1015771E-01) number of electron 320.0000035 magnetization augmentation part 24.7629615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4454 1.1433 1.7474 free energy = -0.501037649377E+03 energy without entropy= -0.501037649377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1704129E-01 (-0.5644900E-02) number of electron 320.0000035 magnetization augmentation part 24.7463698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.2337 1.0064 1.0064 free energy = -0.501020608083E+03 energy without entropy= -0.501020608083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3309456E-03 (-0.9668862E-03) number of electron 320.0000035 magnetization augmentation part 24.7463698 magnetization free energy = -0.501020939028E+03 energy without entropy= -0.501020939028E+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 -38.6509 2 -38.6509 3 -39.0121 4 -39.0121 5 -95.3635 6 -95.3635 7 -95.3635 8 -95.3635 9 -75.0050 10 -75.0050 11 -75.0050 12 -75.0050 13 -74.9606 14 -74.9606 15 -74.9606 16 -74.9606 17 -75.0409 18 -75.0409 19 -75.0409 20 -75.0409 21 -74.9735 22 -74.9735 23 -74.9735 24 -74.9735 25 -75.7274 26 -75.7274 27 -75.7274 28 -75.7274 29 -75.4857 30 -75.4857 31 -75.4857 32 -75.4857 33 -75.8063 34 -75.8063 35 -75.8063 36 -75.8063 37 -76.1896 38 -76.1896 39 -76.1896 40 -76.1896 41 -75.9723 42 -75.9723 43 -75.9723 44 -75.9723 45 -75.8879 46 -75.8879 47 -75.8879 48 -75.8879 49 -39.8222 50 -39.8221 51 -39.8222 52 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0.535981 0.852958 1.97048 1.56586 6.48308 0.984475 1.300804 -0.096562 6.20965 1.56586 5.56637 -0.984475 1.300804 0.096562 -0.64802 2.04827 17.59546 -0.984475 -1.300804 0.096562 5.13801 2.04827 18.52574 0.984475 -1.300804 -0.096562 2.76688 2.41431 3.88310 -0.124125 -1.338926 -0.433170 5.41325 2.41431 8.16634 0.124125 -1.338926 0.433170 -1.44443 1.19982 20.19544 0.124125 1.338926 0.433170 5.93441 1.19982 15.92577 -0.124125 1.338926 -0.433170 7.81952 0.29869 3.80919 -0.208132 2.325972 -1.375170 0.36061 0.29869 8.24026 0.208132 2.325972 1.375170 3.52814 3.31544 20.28292 0.208132 -2.325972 1.375170 10.98704 3.31544 15.85185 -0.208132 -2.325972 -1.375170 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.7204655668 eV energy without entropy= -506.7204655668 energy(sigma->0) = -506.72046557 d Force = 0.1021957E+01[-0.124E+01, 0.328E+01] d Energy = 0.1005500E+01 0.165E-01 d Force =-0.1151514E+03[-0.127E+03,-0.103E+03] d Ewald =-0.8190602E+02-0.332E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2314289E+00 (-0.1609850E+01) number of electron 320.0000027 magnetization augmentation part 24.6305681 magnetization free energy = -0.501252036939E+03 energy without entropy= -0.501252036939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2952683E-01 (-0.4373967E-01) number of electron 320.0000027 magnetization augmentation part 24.5844423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 1.1542 free energy = -0.501281563767E+03 energy without entropy= -0.501281563767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.7314135E-02 (-0.1139548E-02) number of electron 320.0000027 magnetization augmentation part 24.5725824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 1.1009 1.8388 free energy = -0.501274249632E+03 energy without entropy= -0.501274249632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1358593E-02 (-0.6158694E-03) number of electron 320.0000027 magnetization augmentation part 24.5754027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 2.1581 1.0088 1.0088 free energy = -0.501272891039E+03 energy without entropy= -0.501272891039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4724637E-04 (-0.7674247E-04) number of electron 320.0000027 magnetization augmentation part 24.5754027 magnetization free energy = -0.501272938286E+03 energy without entropy= -0.501272938286E+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 -38.5923 2 -38.5923 3 -38.9573 4 -38.9573 5 -95.4319 6 -95.4319 7 -95.4319 8 -95.4319 9 -75.0782 10 -75.0782 11 -75.0782 12 -75.0782 13 -75.0270 14 -75.0270 15 -75.0270 16 -75.0270 17 -75.1332 18 -75.1331 19 -75.1332 20 -75.1331 21 -75.0382 22 -75.0382 23 -75.0382 24 -75.0382 25 -75.6764 26 -75.6764 27 -75.6764 28 -75.6764 29 -75.4400 30 -75.4400 31 -75.4400 32 -75.4400 33 -75.7577 34 -75.7576 35 -75.7577 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0.00000 213 9.7429 0.00000 214 9.8114 0.00000 215 9.8900 0.00000 216 10.0297 0.00000 217 10.0523 0.00000 218 10.1064 0.00000 219 10.1460 0.00000 220 10.1941 0.00000 221 10.2542 0.00000 222 10.2950 0.00000 223 10.3025 0.00000 224 10.4954 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8634 2.00000 2 -23.8624 2.00000 3 -23.8617 2.00000 4 -23.8603 2.00000 5 -21.2989 2.00000 6 -21.2988 2.00000 7 -21.1261 2.00000 8 -21.1257 2.00000 9 -20.8578 2.00000 10 -20.8479 2.00000 11 -20.8053 2.00000 12 -20.7992 2.00000 13 -20.7712 2.00000 14 -20.7628 2.00000 15 -20.6602 2.00000 16 -20.6456 2.00000 17 -20.6027 2.00000 18 -20.5590 2.00000 19 -20.5136 2.00000 20 -20.4901 2.00000 21 -20.4851 2.00000 22 -20.4838 2.00000 23 -20.4078 2.00000 24 -20.4073 2.00000 25 -20.3066 2.00000 26 -20.2816 2.00000 27 -20.2685 2.00000 28 -20.2456 2.00000 29 -19.6332 2.00000 30 -19.6284 2.00000 31 -19.6232 2.00000 32 -19.6187 2.00000 33 -19.5958 2.00000 34 -19.5946 2.00000 35 -19.5687 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.9366603241 eV energy without entropy= -506.9366603241 energy(sigma->0) = -506.93666032 d Force = 0.1345777E+00[-0.132E+00, 0.401E+00] d Energy = 0.2161948E+00-0.816E-01 d Force = 0.3998437E+02[ 0.387E+02, 0.413E+02] d Ewald = 0.2924015E+02 0.107E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4710194E-03 (-0.1941074E-01) number of electron 320.0000028 magnetization augmentation part 24.5892360 magnetization free energy = -0.501272420020E+03 energy without entropy= -0.501272420020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.3392597E-03 (-0.5092160E-03) number of electron 320.0000028 magnetization augmentation part 24.5892360 magnetization free energy = -0.501272759279E+03 energy without entropy= -0.501272759279E+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 -38.5921 2 -38.5921 3 -38.9577 4 -38.9577 5 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----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 -1.84366 -0.00000 12.04488 0.000000 0.000000 0.000000 4.09584 3.17805 6.03060 0.000000 0.902721 0.000000 7.26985 0.44034 18.08363 0.000000 -0.902721 0.000000 8.26778 3.23235 2.97715 -0.182580 -0.155741 0.424509 9.95924 3.23235 9.10036 0.182580 -0.155741 -0.424509 3.09791 0.38604 21.13708 0.182580 0.155741 -0.424509 1.40645 0.38604 15.01387 -0.182580 0.155741 0.424509 2.25532 0.68029 3.28197 -0.295946 0.343917 0.219279 5.93636 0.68029 8.77923 0.295946 0.343917 -0.219279 9.11038 2.93811 20.83226 0.295946 -0.343917 -0.219279 5.42933 2.93811 15.33500 -0.295946 -0.343917 0.219279 9.31121 3.19280 4.03055 0.309782 -0.070068 0.224853 8.91582 3.19280 8.04696 -0.309782 -0.070068 -0.224853 2.05449 0.42560 20.08368 -0.309782 0.070068 -0.224853 2.44988 0.42560 16.06727 0.309782 0.070068 0.224853 8.88555 3.53718 1.65737 0.563014 0.179371 -0.622959 9.34148 3.53718 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7.82780 0.30339 3.81132 -0.106818 1.895982 -1.019623 0.36388 0.30339 8.24987 0.106818 1.895982 1.019623 3.53789 3.31501 20.30290 0.106818 -1.895982 1.019623 11.00181 3.31501 15.86436 -0.106818 -1.895982 -1.019623 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.9404436542 eV energy without entropy= -506.9404436542 energy(sigma->0) = -506.94044365 d Force = 0.1159443E-01[ 0.866E-02, 0.145E-01] d Energy = 0.3783330E-02 0.781E-02 d Force =-0.4277983E+01[-0.429E+01,-0.426E+01] d Ewald =-0.3094382E+01-0.118E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4240087E+01 (-0.1343636E+03) number of electron 320.0000018 magnetization augmentation part 24.9993483 magnetization free energy = -0.497032333337E+03 energy without entropy= -0.497032333337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2088945E+01 (-0.4122013E+01) number of electron 320.0000018 magnetization augmentation part 24.4861270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 1.3157 free energy = -0.499121278711E+03 energy without entropy= -0.499121278711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5944436E+00 (-0.4343735E+00) number of electron 320.0000018 magnetization augmentation part 24.1129290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 0.9750 1.5182 free energy = -0.498526835145E+03 energy without entropy= -0.498526835145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8753418E-01 (-0.3858458E-01) number of electron 320.0000018 magnetization augmentation part 24.2181744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 2.2006 1.0048 1.0048 free energy = -0.498439300963E+03 energy without entropy= -0.498439300963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7401280E-02 (-0.9495732E-02) number of electron 320.0000018 magnetization augmentation part 24.2305873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 2.0986 0.9891 0.9891 1.0753 free energy = -0.498431899683E+03 energy without entropy= -0.498431899683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3708400E-03 (-0.1070440E-02) number of electron 320.0000018 magnetization augmentation part 24.2344448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 1.9493 1.9493 1.1167 0.9343 0.9343 free energy = -0.498431528843E+03 energy without entropy= -0.498431528843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2276837E-03 (-0.4329723E-03) number of electron 320.0000018 magnetization augmentation part 24.2344448 magnetization free energy = -0.498431756527E+03 energy without entropy= -0.498431756527E+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 -39.0753 2 -39.0753 3 -39.2209 4 -39.2209 5 -95.9873 6 -95.9873 7 -95.9873 8 -95.9873 9 -75.7355 10 -75.7355 11 -75.7355 12 -75.7355 13 -75.6034 14 -75.6034 15 -75.6034 16 -75.6034 17 -75.1338 18 -75.1338 19 -75.1338 20 -75.1338 21 -75.8087 22 -75.8087 23 -75.8087 24 -75.8087 25 -75.6360 26 -75.6360 27 -75.6360 28 -75.6360 29 -75.5152 30 -75.5152 31 -75.5152 32 -75.5152 33 -75.7295 34 -75.7295 35 -75.7295 36 -75.7295 37 -75.7525 38 -75.7525 39 -75.7525 40 -75.7525 41 -75.9901 42 -75.9901 43 -75.9901 44 -75.9901 45 -75.7048 46 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-.178E-02 0.522E-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 -.178E-02 -.522E-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 0.178E-02 -.522E-02 -.126E-01 ----------------------------------------------------------------------------------------------- -.288E-10 0.116E-10 0.201E-09 0.130E-12 -.639E-13 0.291E-12 0.799E-14 -.178E-13 -.799E-14 -.119E-11 0.196E-12 0.160E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 -1.84821 -0.00000 12.18946 -0.000000 0.000000 -0.000000 4.13653 3.24325 6.10766 -0.000000 -0.616125 -0.000000 7.34895 0.40872 18.31005 -0.000000 0.616125 -0.000000 8.33422 3.25633 3.03761 1.272094 0.738400 -1.430613 10.06011 3.25633 9.20358 -1.272094 0.738400 1.430613 3.15126 0.39564 21.38011 -1.272094 -0.738400 1.430613 1.42537 0.39564 15.21413 1.272094 -0.738400 -1.430613 2.26564 0.70052 3.33275 0.270502 -0.630885 -0.042738 6.00742 0.70052 8.88257 -0.270502 -0.630885 0.042738 9.21984 2.95145 21.08497 -0.270502 0.630885 0.042738 5.47806 2.95145 15.53514 0.270502 0.630885 -0.042738 9.40732 3.21962 4.09752 -0.751304 -0.099147 -0.428725 8.98701 3.21962 8.14368 0.751304 -0.099147 0.428725 2.07816 0.43235 20.32020 0.751304 0.099147 0.428725 2.49847 0.43235 16.27404 -0.751304 0.099147 -0.428725 8.98552 3.57714 1.66081 -0.970870 -0.453388 1.902759 9.40881 3.57714 10.58039 0.970870 -0.453388 -1.902759 2.49996 0.07483 22.75691 0.970870 0.453388 -1.902759 2.07667 0.07483 13.83733 -0.970870 0.453388 1.902759 7.64228 1.92054 2.92259 0.032710 0.258763 0.040955 10.75206 1.92054 9.31860 -0.032710 0.258763 -0.040955 3.84320 1.73143 21.49513 -0.032710 -0.258763 -0.040955 0.73342 1.73143 15.09911 0.032710 -0.258763 0.040955 10.81745 1.57537 1.10587 3.385786 -2.856054 1.750775 7.57688 1.57537 11.13533 -3.385786 -2.856054 -1.750775 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2.016471 -2.865614 5.28150 3.19483 7.73839 0.950738 2.016471 2.865614 -1.62735 0.45714 19.91491 0.950738 -2.016471 2.865614 6.20398 0.45714 16.67933 -0.950738 -2.016471 -2.865614 1.28611 1.34790 1.93847 -1.229457 0.312776 -2.061402 6.98695 1.34790 10.27686 1.229457 0.312776 2.061402 0.07809 2.30407 22.45338 1.229457 -0.312776 2.061402 4.49853 2.30407 14.14086 -1.229457 -0.312776 -2.061402 10.31896 2.31152 1.36401 -2.015149 2.637891 0.671837 8.07537 2.31152 10.87718 2.015149 2.637891 -0.671837 1.16652 1.34045 23.05371 2.015149 -2.637891 -0.671837 3.41011 1.34045 13.54053 -2.015149 -2.637891 0.671837 4.73352 1.57289 1.63911 -1.762288 -3.154096 -0.170410 3.53954 1.57289 10.57621 1.762288 -3.154096 0.170410 6.75196 2.07908 22.77861 1.762288 3.154096 0.170410 7.94594 2.07908 13.84150 -1.762288 3.154096 -0.170410 5.99055 2.27650 2.20518 -1.426901 0.245431 -0.950178 2.28250 2.27650 10.01015 1.426901 0.245431 0.950178 5.49493 1.37547 22.21254 1.426901 -0.245431 0.950178 9.20298 1.37547 14.40757 -1.426901 -0.245431 -0.950178 7.93029 1.02130 1.26266 0.752356 -1.876090 -1.845109 0.34277 1.02130 10.95266 -0.752356 -1.876090 1.845109 3.55519 2.63067 23.15505 -0.752356 1.876090 1.845109 11.14271 2.63067 13.46506 0.752356 1.876090 -1.845109 7.42856 0.19843 -0.05280 -0.798046 -0.171090 -0.708034 0.84449 0.19843 12.26813 0.798046 -0.171090 0.708034 7.75335 3.45354 0.09161 0.798046 0.171090 0.708034 10.64098 3.45354 12.14959 -0.798046 0.171090 -0.708034 7.26251 0.68660 7.50685 1.560229 0.687931 -1.875060 1.01055 0.68660 4.70847 -1.560229 0.687931 1.875060 4.22297 2.96537 16.91087 -1.560229 -0.687931 1.875060 10.47493 2.96537 19.70924 1.560229 -0.687931 -1.875060 8.34112 1.88629 7.28946 -0.559016 -1.900440 -1.322615 10.05322 1.88629 4.95173 0.559016 -1.900440 1.322615 3.14436 1.76568 17.12826 0.559016 1.900440 1.322615 1.43226 1.76568 19.46598 -0.559016 1.900440 -1.322615 3.19636 0.99524 7.30057 -0.218459 0.112524 -0.002507 5.07669 0.99524 4.91476 0.218459 0.112524 0.002507 8.28911 2.65673 17.11715 0.218459 -0.112524 0.002507 6.40879 2.65673 19.50296 -0.218459 -0.112524 -0.002507 2.03709 1.63639 6.56527 -10.101818 -2.191537 -3.840737 6.23597 1.63639 5.65006 10.101818 -2.191537 3.840737 -0.67288 2.01558 17.82658 10.101818 2.191537 3.840737 5.24951 2.01558 18.76766 -10.101818 2.191537 -3.840737 2.79613 2.39461 3.92607 0.153913 0.102136 0.256427 5.47693 2.39461 8.28926 -0.153913 0.102136 -0.256427 -1.43192 1.25736 20.46578 -0.153913 -0.102136 -0.256427 6.00855 1.25736 16.12846 0.153913 -0.102136 0.256427 7.89340 0.38578 3.82125 0.566181 -2.069501 1.958456 0.37966 0.38578 8.39408 -0.566181 -2.069501 -1.958456 3.59208 3.26618 20.59647 -0.566181 2.069501 -1.958456 11.10582 3.26618 16.02364 0.566181 2.069501 1.958456 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8974393617 eV energy without entropy= -503.8974393617 energy(sigma->0) = -503.89743936 d Force =-0.3540757E+01[-0.187E+02, 0.117E+02] d Energy =-0.3043004E+01-0.498E+00 d Force = 0.1843572E+03[ 0.122E+03, 0.247E+03] d Ewald = 0.8225509E+02 0.102E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 3.043004 1 .order 3.387832 -12.229587 19.005252 (g-gl).g = 0.157E+02 g.g = 0.151E+02 gl.gl = 0.136E+04 g(Force) = 0.144E+02 g(Stress)= 0.749E+00 ortho =-0.594E+00 gamma = 0.01155 trial = 0.81019 opt step = 0.33018 (harmonic = 0.31722) maximal distance =0.05695983 next E = -509.455745 (d E = -2.51530) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.5196333E+01 (-0.4766509E+02) number of electron 320.0000006 magnetization augmentation part 24.0664194 magnetization free energy = -0.503627861505E+03 energy without entropy= -0.503627861505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.4265434E+00 (-0.1774543E+01) number of electron 320.0000007 magnetization augmentation part 24.4501559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0789 1.0789 free energy = -0.504054404906E+03 energy without entropy= -0.504054404906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1746349E+00 (-0.6679137E-01) number of electron 320.0000007 magnetization augmentation part 24.4491871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 1.0486 1.8353 free energy = -0.503879770038E+03 energy without entropy= -0.503879770038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4471099E-01 (-0.2630630E-01) number of electron 320.0000006 magnetization augmentation part 24.4039123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 2.1369 0.9746 0.9746 free energy = -0.503835059050E+03 energy without entropy= -0.503835059050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6365506E-03 (-0.3441596E-02) number of electron 320.0000006 magnetization augmentation part 24.4143558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 2.1517 1.0604 1.0604 0.8566 free energy = -0.503834422499E+03 energy without entropy= -0.503834422499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1016090E-03 (-0.6065899E-03) number of electron 320.0000006 magnetization augmentation part 24.4143558 magnetization free energy = -0.503834320890E+03 energy without entropy= -0.503834320890E+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 -38.7974 2 -38.7974 3 -39.0605 4 -39.0605 5 -95.6468 6 -95.6468 7 -95.6468 8 -95.6468 9 -75.3293 10 -75.3293 11 -75.3293 12 -75.3293 13 -75.2407 14 -75.2407 15 -75.2407 16 -75.2407 17 -75.1143 18 -75.1143 19 -75.1143 20 -75.1143 21 -75.3357 22 -75.3357 23 -75.3357 24 -75.3357 25 -75.6720 26 -75.6720 27 -75.6720 28 -75.6720 29 -75.4864 30 -75.4864 31 -75.4864 32 -75.4864 33 -75.7487 34 -75.7487 35 -75.7487 36 -75.7487 37 -75.9575 38 -75.9575 39 -75.9575 40 -75.9575 41 -75.9520 42 -75.9520 43 -75.9520 44 -75.9520 45 -75.7785 46 -75.7785 47 -75.7785 48 -75.7785 49 -39.0833 50 -39.0832 51 -39.0833 52 -39.0832 53 -39.3825 54 -39.3825 55 -39.3825 56 -39.3825 57 -39.0813 58 -39.0814 59 -39.0813 60 -39.0814 61 -39.0466 62 -39.0467 63 -39.0466 64 -39.0467 65 -39.1827 66 -39.1827 67 -39.1827 68 -39.1827 69 -39.4245 70 -39.4245 71 -39.4245 72 -39.4245 73 -39.2601 74 -39.2600 75 -39.2601 76 -39.2600 77 -39.0575 78 -39.0575 79 -39.0575 80 -39.0575 81 -39.3407 82 -39.3407 83 -39.3407 84 -39.3407 85 -39.8928 86 -39.8927 87 -39.8928 88 -39.8927 89 -39.3582 90 -39.3583 91 -39.3582 92 -39.3583 93 -39.0550 94 -39.0549 95 -39.0550 96 -39.0549 E-fermi : -1.2210 XC(G=0): -8.1752 alpha+bet : -6.5749 Fermi energy: -1.2209824716 k-point 1 : 0.0000 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20.42272 -0.302748 0.233036 -0.634060 11.04417 3.29486 15.92909 0.302748 0.233036 0.634060 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -509.4199670507 eV energy without entropy= -509.4199670507 energy(sigma->0) = -509.41996705 d Force = 0.5544017E+01[ 0.150E+00, 0.109E+02] d Energy = 0.5522528E+01 0.215E-01 d Force =-0.9249237E+02[-0.114E+03,-0.711E+02] d Ewald =-0.3283289E+02-0.597E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1401923E+01 (-0.4860562E+02) number of electron 320.0000024 magnetization augmentation part 24.8119229 magnetization free energy = -0.505236345611E+03 energy without entropy= -0.505236345611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1703985E+00 (-0.8281535E+00) number of electron 320.0000023 magnetization augmentation part 24.5791807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1602 1.1602 free energy = -0.505406744077E+03 energy without entropy= -0.505406744077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1110514E+00 (-0.3207243E-01) number of electron 320.0000023 magnetization augmentation part 24.4989352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 1.2125 1.6735 free energy = -0.505295692672E+03 energy without entropy= -0.505295692672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2245850E-01 (-0.8594630E-02) number of electron 320.0000023 magnetization augmentation part 24.5413304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.3502 1.0312 1.0312 free energy = -0.505273234177E+03 energy without entropy= -0.505273234177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.6651445E-03 (-0.1606120E-02) number of electron 320.0000023 magnetization augmentation part 24.5347106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 2.2774 1.0899 1.0899 0.8970 free energy = -0.505273899321E+03 energy without entropy= -0.505273899321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3900112E-03 (-0.1587566E-03) number of electron 320.0000023 magnetization augmentation part 24.5347106 magnetization free energy = -0.505273509310E+03 energy without entropy= -0.505273509310E+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 -39.2933 2 -39.2933 3 -39.5171 4 -39.5171 5 -95.7389 6 -95.7388 7 -95.7389 8 -95.7388 9 -75.3341 10 -75.3341 11 -75.3341 12 -75.3341 13 -75.3202 14 -75.3202 15 -75.3202 16 -75.3202 17 -75.4810 18 -75.4810 19 -75.4810 20 -75.4810 21 -75.2441 22 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0.000000 -1.84151 -0.00000 12.12493 0.000000 0.000000 0.000000 4.14596 3.22943 6.07906 -0.000000 -0.193633 0.000000 7.37117 0.41613 18.22059 0.000000 0.193633 0.000000 8.36461 3.26086 3.00863 -0.738415 -0.425109 0.822680 10.06074 3.26086 9.18269 0.738415 -0.425109 -0.822680 3.15252 0.38470 21.29102 0.738415 0.425109 -0.822680 1.45639 0.38470 15.11696 -0.738415 0.425109 0.822680 2.27322 0.69226 3.31812 0.572474 -0.458658 -0.171972 6.01870 0.69226 8.84001 -0.572474 -0.458658 0.171972 9.24391 2.95330 20.98153 -0.572474 0.458658 0.171972 5.49843 2.95330 15.45964 0.572474 0.458658 -0.171972 9.41232 3.21186 4.07779 -0.346433 0.034129 -0.308133 9.01303 3.21186 8.11353 0.346433 0.034129 0.308133 2.10481 0.43370 20.22186 0.346433 -0.034129 0.308133 2.50410 0.43370 16.18612 -0.346433 -0.034129 -0.308133 8.98647 3.56499 1.68469 0.104249 0.097770 -0.254488 9.43888 3.56499 10.50662 -0.104249 0.097770 0.254488 2.53066 0.08057 22.61496 -0.104249 -0.097770 0.254488 2.07825 0.08057 13.79303 0.104249 -0.097770 -0.254488 7.65300 1.92042 2.91311 0.427572 0.794882 -0.063993 10.77235 1.92042 9.27821 -0.427572 0.794882 0.063993 3.86413 1.72514 21.38654 -0.427572 -0.794882 0.063993 0.74478 1.72514 15.02144 0.427572 -0.794882 -0.063993 10.87231 1.56045 1.15251 -0.265737 0.050105 -0.631428 7.55304 1.56045 11.03881 0.265737 0.050105 0.631428 0.64482 2.08511 23.14714 0.265737 -0.050105 0.631428 3.96409 2.08511 13.26084 -0.265737 -0.050105 -0.631428 5.17609 2.40483 1.66801 -0.204769 0.571455 -0.342847 3.11583 2.40483 10.49011 0.204769 0.571455 0.342847 6.34104 1.24073 22.63164 0.204769 -0.571455 0.342847 8.40129 1.24073 13.80954 -0.204769 -0.571455 -0.342847 8.18299 0.34901 0.55986 -0.021901 -0.733746 -1.042806 0.10893 0.34901 11.59826 0.021901 -0.733746 1.042806 -1.73257 -0.34901 23.72319 0.021901 0.733746 1.042806 6.34148 -0.34901 12.68479 -0.021901 0.733746 -1.042806 7.93947 1.05820 6.79040 0.048238 0.399390 0.007138 10.48588 1.05820 5.40091 -0.048238 0.399390 -0.007138 3.57765 2.58736 17.50925 -0.048238 -0.399390 -0.007138 1.03125 2.58736 18.89874 0.048238 -0.399390 0.007138 2.86302 1.79234 6.84503 1.022228 0.877075 0.085492 5.42890 1.79234 5.31310 -1.022228 0.877075 -0.085492 8.65411 1.85322 17.45462 -1.022228 -0.877075 -0.085492 6.08823 1.85322 18.98656 1.022228 -0.877075 0.085492 13.11032 3.22406 4.43440 -0.005042 -0.522878 0.309581 5.31503 3.22406 7.75692 0.005042 -0.522878 -0.309581 -1.59319 0.42150 19.86525 0.005042 0.522878 -0.309581 6.20210 0.42150 16.54273 -0.005042 0.522878 0.309581 1.27638 1.33946 1.89629 0.406084 -0.122194 0.669497 7.01554 1.33946 10.26184 -0.406084 -0.122194 -0.669497 0.10732 2.30610 22.37017 -0.406084 0.122194 -0.669497 4.50159 2.30610 14.03781 0.406084 0.122194 0.669497 10.30706 2.33352 1.36264 -0.187465 0.176755 0.119651 8.11829 2.33352 10.82868 0.187465 0.176755 -0.119651 1.21007 1.31204 22.93701 0.187465 -0.176755 -0.119651 3.39884 1.31204 13.47097 -0.187465 -0.176755 0.119651 4.71742 1.54617 1.62754 -0.275370 -0.511694 0.028306 3.57451 1.54617 10.53059 0.275370 -0.511694 -0.028306 6.79971 2.09939 22.67211 0.275370 0.511694 -0.028306 7.94262 2.09939 13.76906 -0.275370 0.511694 0.028306 5.98792 2.28491 2.18676 0.540154 -0.229336 0.393295 2.30400 2.28491 9.97136 -0.540154 -0.229336 -0.393295 5.52921 1.36065 22.11289 -0.540154 0.229336 -0.393295 9.21313 1.36065 14.32829 0.540154 0.229336 0.393295 7.95706 0.99003 1.23614 -0.468664 0.717474 0.835535 0.33486 0.99003 10.92198 0.468664 0.717474 -0.835535 3.56007 2.65553 23.06351 0.468664 -0.717474 -0.835535 11.18227 2.65553 13.37767 -0.468664 -0.717474 0.835535 7.42857 0.19349 -0.05938 0.162309 0.177261 0.267912 0.86335 0.19349 12.21751 -0.162309 0.177261 -0.267912 7.77157 3.45207 0.10918 -0.162309 -0.177261 -0.267912 10.65378 3.45207 12.08214 0.162309 -0.177261 0.267912 7.30173 0.69425 7.44407 -0.189721 0.026518 0.321218 0.99019 0.69425 4.71406 0.189721 0.026518 -0.321218 4.21540 2.95131 16.85558 0.189721 -0.026518 -0.321218 10.52694 2.95131 19.58559 -0.189721 -0.026518 0.321218 8.35077 1.85293 7.23589 -0.055938 -0.129816 0.057337 10.07458 1.85293 4.95543 0.055938 -0.129816 -0.057337 3.16636 1.79263 17.06376 0.055938 0.129816 -0.057337 1.44255 1.79263 19.34422 -0.055938 0.129816 0.057337 3.21626 0.99253 7.27237 0.131254 -0.606858 0.384375 5.07566 0.99253 4.88576 -0.131254 -0.606858 -0.384375 8.30087 2.65303 17.02728 -0.131254 0.606858 -0.384375 6.44147 2.65303 19.41390 0.131254 0.606858 0.384375 1.98594 1.62526 6.50972 -1.178324 -0.376313 -0.435580 6.30598 1.62526 5.64840 1.178324 -0.376313 0.435580 -0.60224 2.02030 17.75674 1.178324 0.376313 0.435580 5.21114 2.02030 18.65125 -1.178324 0.376313 -0.435580 2.80503 2.38697 3.91136 -0.021293 0.046352 -0.159486 5.48689 2.38697 8.24676 0.021293 0.046352 0.159486 -1.42133 1.25859 20.35509 0.021293 -0.046352 0.159486 6.03024 1.25859 16.05289 -0.021293 -0.046352 -0.159486 7.91764 0.35365 3.84191 -0.040099 0.399567 -0.419299 0.37428 0.35365 8.31622 0.040099 0.399567 0.419299 3.59948 3.29191 20.45774 0.040099 -0.399567 0.419299 11.14285 3.29191 15.98343 -0.040099 -0.399567 -0.419299 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.7922732379 eV energy without entropy= -510.7922732379 energy(sigma->0) = -510.79227324 d Force = 0.1394571E+01[-0.616E+00, 0.341E+01] d Energy = 0.1372306E+01 0.223E-01 d Force = 0.8947952E+01[ 0.428E+01, 0.136E+02] d Ewald =-0.2984964E+02 0.388E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.372306 1 .order -1.403997 -3.465173 0.657179 (g-gl).g = 0.503E+01 g.g = 0.493E+01 gl.gl = 0.151E+02 g(Force) = 0.485E+01 g(Stress)= 0.769E-01 ortho =-0.234E+00 gamma = 0.33301 trial = 0.71419 opt step = 0.59578 (harmonic = 0.60033) maximal distance =0.04273033 next E = -510.846897 (d E = -1.42693) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4312857E-01 (-0.1332675E+01) number of electron 320.0000019 magnetization augmentation part 24.4680928 magnetization free energy = -0.505317027893E+03 energy without entropy= -0.505317027893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3148707E-02 (-0.2787790E-01) number of electron 320.0000019 magnetization augmentation part 24.5211213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0422 1.0422 free energy = -0.505320176600E+03 energy without entropy= -0.505320176600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2868834E-02 (-0.5902157E-03) number of electron 320.0000019 magnetization augmentation part 24.5195530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 1.0592 2.0208 free energy = -0.505317307767E+03 energy without entropy= -0.505317307767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.7103933E-03 (-0.5164811E-03) number of electron 320.0000019 magnetization augmentation part 24.5195530 magnetization free energy = -0.505316597373E+03 energy without entropy= -0.505316597373E+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 -39.2250 2 -39.2250 3 -39.4372 4 -39.4372 5 -95.7299 6 -95.7299 7 -95.7299 8 -95.7299 9 -75.3360 10 -75.3360 11 -75.3360 12 -75.3360 13 -75.3088 14 -75.3088 15 -75.3088 16 -75.3088 17 -75.4252 18 -75.4252 19 -75.4252 20 -75.4252 21 -75.2629 22 -75.2629 23 -75.2629 24 -75.2629 25 -75.7180 26 -75.7180 27 -75.7180 28 -75.7180 29 -75.5241 30 -75.5241 31 -75.5241 32 -75.5241 33 -75.8214 34 -75.8214 35 -75.8214 36 -75.8214 37 -76.0340 38 -76.0340 39 -76.0340 40 -76.0340 41 -75.8716 42 -75.8716 43 -75.8716 44 -75.8716 45 -75.7611 46 -75.7611 47 -75.7611 48 -75.7611 49 -39.3653 50 -39.3653 51 -39.3653 52 -39.3653 53 -39.3330 54 -39.3330 55 -39.3330 56 -39.3330 57 -39.1609 58 -39.1609 59 -39.1609 60 -39.1609 61 -39.2172 62 -39.2172 63 -39.2172 64 -39.2172 65 -39.6061 66 -39.6061 67 -39.6061 68 -39.6061 69 -39.3789 70 -39.3789 71 -39.3789 72 -39.3789 73 -39.5030 74 -39.5029 75 -39.5030 76 -39.5029 77 -39.2001 78 -39.2001 79 -39.2001 80 -39.2001 81 -39.3727 82 -39.3727 83 -39.3727 84 -39.3727 85 -39.8694 86 -39.8694 87 -39.8694 88 -39.8694 89 -39.2855 90 -39.2856 91 -39.2855 92 -39.2856 93 -39.3024 94 -39.3024 95 -39.3024 96 -39.3024 E-fermi : -1.2921 XC(G=0): -8.1374 alpha+bet : -6.5100 Fermi energy: -1.2921478203 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8637 2.00000 2 -23.8626 2.00000 3 -23.8614 2.00000 4 -23.8603 2.00000 5 -20.9645 2.00000 6 -20.9626 2.00000 7 -20.7505 2.00000 8 -20.7413 2.00000 9 -20.6645 2.00000 10 -20.6643 2.00000 11 -20.6146 2.00000 12 -20.6027 2.00000 13 -20.5685 2.00000 14 -20.5681 2.00000 15 -20.5087 2.00000 16 -20.5065 2.00000 17 -20.4737 2.00000 18 -20.4710 2.00000 19 -20.4232 2.00000 20 -20.4140 2.00000 21 -20.4032 2.00000 22 -20.4002 2.00000 23 -20.3787 2.00000 24 -20.3784 2.00000 25 -20.3224 2.00000 26 -20.3204 2.00000 27 -20.2601 2.00000 28 -20.2596 2.00000 29 -19.8101 2.00000 30 -19.8009 2.00000 31 -19.8004 2.00000 32 -19.7911 2.00000 33 -19.7065 2.00000 34 -19.7054 2.00000 35 -19.7035 2.00000 36 -19.7025 2.00000 37 -19.6095 2.00000 38 -19.6089 2.00000 39 -19.6074 2.00000 40 -19.6065 2.00000 41 -9.9926 2.00000 42 -9.9597 2.00000 43 -9.9449 2.00000 44 -9.9099 2.00000 45 -8.9790 2.00000 46 -8.9489 2.00000 47 -8.9268 2.00000 48 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17.50830 0.121192 -0.479528 -0.241227 1.03211 2.59100 18.88702 -0.121192 -0.479528 0.241227 2.86472 1.79973 6.83905 0.893682 0.634478 0.161990 5.41608 1.79973 5.31342 -0.893682 0.634478 -0.161990 8.63539 1.84359 17.45037 -0.893682 -0.634478 -0.161990 6.08404 1.84359 18.97599 0.893682 -0.634478 0.161990 13.10048 3.22050 4.43748 -0.115916 -0.300567 0.023032 5.30329 3.22050 7.74603 0.115916 -0.300567 -0.023032 -1.60037 0.42283 19.85194 0.115916 0.300567 -0.023032 6.19682 0.42283 16.54338 -0.115916 0.300567 0.023032 1.27090 1.34421 1.89599 0.358357 -0.179268 0.473269 7.00990 1.34421 10.25648 -0.358357 -0.179268 -0.473269 0.10624 2.29911 22.36238 -0.358357 0.179268 -0.473269 4.49022 2.29911 14.03294 0.358357 0.179268 0.473269 10.30282 2.32801 1.36397 -0.324801 0.285336 0.042623 8.10095 2.32801 10.81954 0.324801 0.285336 -0.042623 1.19729 1.31532 22.92545 0.324801 -0.285336 -0.042623 3.39916 1.31532 13.46987 -0.324801 -0.285336 0.042623 4.71880 1.54673 1.62954 -0.387265 -0.524541 -0.038850 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-0.018561 0.194629 8.33718 1.85000 7.23294 -0.012261 -0.147681 -0.017335 10.06659 1.85000 4.95057 0.012261 -0.147681 0.017335 3.16293 1.79332 17.05648 0.012261 0.147681 0.017335 1.43353 1.79332 19.33884 -0.012261 0.147681 -0.017335 3.20456 0.99256 7.26559 0.228044 -0.530731 0.397291 5.07624 0.99256 4.88687 -0.228044 -0.530731 -0.397291 8.29555 2.65077 17.02382 -0.228044 0.530731 -0.397291 6.42388 2.65077 19.40254 0.228044 0.530731 0.397291 1.98726 1.62022 6.51109 -1.209229 -0.284717 -0.476253 6.29354 1.62022 5.64138 1.209229 -0.284717 0.476253 -0.61012 2.02311 17.74729 1.209229 0.284717 0.476253 5.20657 2.02311 18.64803 -1.209229 0.284717 -0.476253 2.80095 2.38986 3.90963 -0.007779 -0.037590 -0.128818 5.47985 2.38986 8.24283 0.007779 -0.037590 0.128818 -1.42380 1.25346 20.34874 0.007779 0.037590 0.128818 6.02026 1.25346 16.04658 -0.007779 0.037590 -0.128818 7.90718 0.35092 3.83748 0.011746 0.274312 -0.239584 0.37362 0.35092 8.31499 -0.011746 0.274312 0.239584 3.59294 3.29240 20.45194 -0.011746 -0.274312 0.239584 11.12649 3.29240 15.97442 0.011746 -0.274312 -0.239584 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.8473921471 eV energy without entropy= -510.8473921471 energy(sigma->0) = -510.84739215 d Force = 0.4766743E-01[-0.665E-02, 0.102E+00] d Energy = 0.5511891E-01-0.745E-02 d Force =-0.7744718E+00[-0.878E+00,-0.671E+00] d Ewald = 0.5539870E+01-0.631E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2998203E+00 (-0.1145980E+02) number of electron 319.9999996 magnetization augmentation part 24.4547525 magnetization free energy = -0.505017487448E+03 energy without entropy= -0.505017487448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2510834E+00 (-0.3295916E+00) number of electron 319.9999995 magnetization augmentation part 24.4135823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 1.3274 free energy = -0.505268570806E+03 energy without entropy= -0.505268570806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5580963E-01 (-0.1558417E-01) number of electron 319.9999995 magnetization augmentation part 24.4457230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 1.0064 1.7269 free energy = -0.505212761172E+03 energy without entropy= -0.505212761172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.7672230E-02 (-0.3613707E-02) number of electron 319.9999995 magnetization augmentation part 24.4434703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 1.9336 1.0371 1.0371 free energy = -0.505205088942E+03 energy without entropy= -0.505205088942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1151774E-02 (-0.7308704E-03) number of electron 319.9999995 magnetization augmentation part 24.4409819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 2.1590 1.0169 1.3252 1.3252 free energy = -0.505203937168E+03 energy without entropy= -0.505203937168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.7940182E-03 (-0.9902443E-04) number of electron 319.9999995 magnetization augmentation part 24.4409819 magnetization free energy = -0.505203143150E+03 energy without entropy= -0.505203143150E+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 -39.1681 2 -39.1681 3 -39.6069 4 -39.6069 5 -95.7538 6 -95.7538 7 -95.7538 8 -95.7538 9 -75.4734 10 -75.4734 11 -75.4734 12 -75.4734 13 -75.3892 14 -75.3892 15 -75.3892 16 -75.3892 17 -75.1711 18 -75.1711 19 -75.1711 20 -75.1711 21 -75.5193 22 -75.5193 23 -75.5193 24 -75.5193 25 -75.5143 26 -75.5143 27 -75.5143 28 -75.5143 29 -75.3498 30 -75.3498 31 -75.3498 32 -75.3498 33 -75.6727 34 -75.6727 35 -75.6727 36 -75.6727 37 -76.2447 38 -76.2446 39 -76.2447 40 -76.2446 41 -75.7978 42 -75.7978 43 -75.7978 44 -75.7978 45 -75.8278 46 -75.8278 47 -75.8278 48 -75.8278 49 -39.0045 50 -39.0044 51 -39.0045 52 -39.0044 53 -38.9204 54 -38.9203 55 -38.9204 56 -38.9203 57 -38.6058 58 -38.6058 59 -38.6058 60 -38.6058 61 -38.9225 62 -38.9224 63 -38.9225 64 -38.9224 65 -39.0835 66 -39.0836 67 -39.0835 68 -39.0836 69 -39.4651 70 -39.4651 71 -39.4651 72 -39.4651 73 -39.6944 74 -39.6945 75 -39.6944 76 -39.6945 77 -39.6168 78 -39.6169 79 -39.6168 80 -39.6169 81 -39.0524 82 -39.0524 83 -39.0524 84 -39.0524 85 -39.0049 86 -39.0048 87 -39.0049 88 -39.0048 89 -39.4089 90 -39.4089 91 -39.4089 92 -39.4089 93 -39.2946 94 -39.2946 95 -39.2946 96 -39.2946 E-fermi : -1.2679 XC(G=0): -8.1424 alpha+bet : -6.4991 Fermi energy: -1.2678917597 k-point 1 : 0.0000 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2.00000 152 -1.8510 2.00000 153 -1.7587 2.00000 154 -1.7584 2.00000 155 -1.7524 2.00000 156 -1.7504 2.00000 157 -1.6970 2.00000 158 -1.6627 2.00000 159 -1.6231 2.00000 160 -1.5952 2.00000 161 3.4403 0.00000 162 3.7994 0.00000 163 3.9835 0.00000 164 4.8331 0.00000 165 5.1074 0.00000 166 5.9367 0.00000 167 6.3965 0.00000 168 6.6319 0.00000 169 6.6835 0.00000 170 6.7604 0.00000 171 6.8014 0.00000 172 6.8401 0.00000 173 6.8986 0.00000 174 7.0061 0.00000 175 7.0667 0.00000 176 7.0841 0.00000 177 7.1416 0.00000 178 7.1473 0.00000 179 7.1477 0.00000 180 7.2603 0.00000 181 7.3033 0.00000 182 7.5178 0.00000 183 7.5859 0.00000 184 7.7451 0.00000 185 7.7507 0.00000 186 7.7874 0.00000 187 7.8485 0.00000 188 7.9549 0.00000 189 7.9717 0.00000 190 8.0671 0.00000 191 8.2284 0.00000 192 8.3133 0.00000 193 8.3582 0.00000 194 8.3716 0.00000 195 8.3849 0.00000 196 8.4304 0.00000 197 8.6145 0.00000 198 8.6302 0.00000 199 8.7242 0.00000 200 8.7324 0.00000 201 8.7490 0.00000 202 8.9096 0.00000 203 8.9174 0.00000 204 8.9261 0.00000 205 8.9546 0.00000 206 9.0751 0.00000 207 9.1057 0.00000 208 9.1654 0.00000 209 9.2768 0.00000 210 9.3446 0.00000 211 9.4349 0.00000 212 9.4534 0.00000 213 9.5902 0.00000 214 9.6716 0.00000 215 9.6924 0.00000 216 9.7010 0.00000 217 9.7264 0.00000 218 9.8545 0.00000 219 9.8680 0.00000 220 9.9428 0.00000 221 9.9616 0.00000 222 10.0652 0.00000 223 10.1223 0.00000 224 10.1744 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1231 2.00000 2 -24.1223 2.00000 3 -24.1218 2.00000 4 -24.1207 2.00000 5 -21.0470 2.00000 6 -21.0468 2.00000 7 -20.9126 2.00000 8 -20.9120 2.00000 9 -20.5355 2.00000 10 -20.5302 2.00000 11 -20.5027 2.00000 12 -20.4947 2.00000 13 -20.4275 2.00000 14 -20.4017 2.00000 15 -20.3052 2.00000 16 -20.2964 2.00000 17 -20.2425 2.00000 18 -20.2397 2.00000 19 -20.2062 2.00000 20 -20.1913 2.00000 21 -20.1654 2.00000 22 -20.1313 2.00000 23 -20.1113 2.00000 24 -20.1011 2.00000 25 -20.0685 2.00000 26 -20.0516 2.00000 27 -20.0279 2.00000 28 -20.0214 2.00000 29 -19.9145 2.00000 30 -19.9020 2.00000 31 -19.8899 2.00000 32 -19.8651 2.00000 33 -19.8590 2.00000 34 -19.8452 2.00000 35 -19.8420 2.00000 36 -19.8223 2.00000 37 -19.5180 2.00000 38 -19.5039 2.00000 39 -19.4911 2.00000 40 -19.4753 2.00000 41 -10.1914 2.00000 42 -10.1490 2.00000 43 -10.0931 2.00000 44 -10.0409 2.00000 45 -9.1051 2.00000 46 -9.0951 2.00000 47 -8.9159 2.00000 48 -8.8981 2.00000 49 -8.8192 2.00000 50 -8.7608 2.00000 51 -8.7425 2.00000 52 -8.6919 2.00000 53 -8.6193 2.00000 54 -8.5901 2.00000 55 -8.5114 2.00000 56 -8.5054 2.00000 57 -8.4377 2.00000 58 -8.4121 2.00000 59 -8.3741 2.00000 60 -8.3691 2.00000 61 -8.2831 2.00000 62 -8.2696 2.00000 63 -8.2343 2.00000 64 -8.1613 2.00000 65 -8.0808 2.00000 66 -8.0272 2.00000 67 -8.0160 2.00000 68 -7.9605 2.00000 69 -7.2021 2.00000 70 -7.1881 2.00000 71 -7.1184 2.00000 72 -7.0982 2.00000 73 -7.0209 2.00000 74 -6.9722 2.00000 75 -6.9543 2.00000 76 -6.9076 2.00000 77 -6.8221 2.00000 78 -6.8003 2.00000 79 -6.7657 2.00000 80 -6.7352 2.00000 81 -6.4986 2.00000 82 -6.4960 2.00000 83 -6.1592 2.00000 84 -6.1479 2.00000 85 -5.6572 2.00000 86 -5.6515 2.00000 87 -5.4199 2.00000 88 -5.3786 2.00000 89 -5.3451 2.00000 90 -5.2794 2.00000 91 -5.2286 2.00000 92 -5.2125 2.00000 93 -5.0911 2.00000 94 -5.0086 2.00000 95 -4.9713 2.00000 96 -4.9112 2.00000 97 -4.8504 2.00000 98 -4.8229 2.00000 99 -4.7306 2.00000 100 -4.7244 2.00000 101 -4.6457 2.00000 102 -4.6388 2.00000 103 -4.6174 2.00000 104 -4.5346 2.00000 105 -4.0976 2.00000 106 -4.0927 2.00000 107 -4.0175 2.00000 108 -3.9883 2.00000 109 -3.9571 2.00000 110 -3.9185 2.00000 111 -3.9054 2.00000 112 -3.8738 2.00000 113 -3.7609 2.00000 114 -3.7049 2.00000 115 -3.6801 2.00000 116 -3.6610 2.00000 117 -3.6478 2.00000 118 -3.6235 2.00000 119 -3.5720 2.00000 120 -3.5456 2.00000 121 -3.5179 2.00000 122 -3.5102 2.00000 123 -3.4722 2.00000 124 -3.4466 2.00000 125 -3.4247 2.00000 126 -3.4125 2.00000 127 -3.2973 2.00000 128 -3.2882 2.00000 129 -2.9859 2.00000 130 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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: 2719294 Edisp (eV): -5.50971 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 440.68078 440.68078 440.68078 Ewald -3564.76066 -2964.77853 -3747.88398 0.00000 -0.00000 1020.65071 Hartree 2641.07014 2884.99521 2650.49518 0.00000 -0.00002 408.70845 E(xc) -1471.64098 -1469.05345 -1472.56633 0.00019 0.00004 3.55053 Local -3557.07862 -4305.24139 -3437.85650 0.00228 -0.00000 -1265.64390 n-local -845.48872 -847.43401 -851.72694 0.00098 -0.00008 4.83954 augment 214.40899 208.72143 217.77292 -0.00129 -0.00019 -10.57697 Kinetic 6138.26239 6051.46087 6199.35184 -0.00064 0.00049 -165.16406 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.66100 -7.67197 -7.90365 0.00000 0.00000 0.14067 ------------------------------------------------------------------------------------- Total -12.20768 -8.32106 -9.63667 0.00000 0.00000 -3.49505 in kB -21.82848 -14.87884 -17.23128 0.00000 0.00000 -6.24947 external pressure = -17.98 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 896.03 direct lattice vectors reciprocal lattice vectors 10.142440112 0.000000000 0.032150074 0.098548083 -0.137309324 0.014991119 5.071220056 3.641413313 0.016075037 0.000000000 0.274618648 0.000000000 -3.688793672 0.000000000 24.249260259 -0.000130657 0.000000000 0.041218496 length of vectors 10.142491068 6.243190064 24.528225004 0.169677072 0.274618648 0.041218703 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.000000 -1.84440 -0.00000 12.12463 -0.000000 0.000000 -0.000000 4.14902 3.22252 6.07839 -0.000000 -0.105112 -0.000000 7.37584 0.41890 18.21910 -0.000000 0.105112 -0.000000 8.35590 3.24762 3.02686 0.821056 0.653844 -0.933261 10.08458 3.24762 9.16208 -0.821056 0.653844 0.933261 3.16897 0.39380 21.27063 -0.821056 -0.653844 0.933261 1.44028 0.39380 15.13541 0.821056 -0.653844 -0.933261 2.29002 0.67821 3.31440 -0.226541 0.194790 0.170426 6.00802 0.67821 8.84238 0.226541 0.194790 -0.170426 9.23484 2.96321 20.98309 0.226541 -0.194790 -0.170426 5.51685 2.96321 15.45510 -0.226541 -0.194790 0.170426 9.40913 3.20801 4.06729 0.062101 -0.071397 0.359139 9.03135 3.20801 8.12164 -0.062101 -0.071397 -0.359139 2.11574 0.43340 20.23019 -0.062101 0.071397 -0.359139 2.49351 0.43340 16.17585 0.062101 0.071397 0.359139 8.99661 3.56265 1.68195 -0.217515 -0.068628 0.443877 9.44387 3.56265 10.50698 0.217515 -0.068628 -0.443877 2.52825 0.07876 22.61554 0.217515 0.068628 -0.443877 2.08099 0.07876 13.79050 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-0.091770 -0.146840 0.340800 8.36046 1.84767 7.23303 0.189527 0.551506 0.516854 10.08002 1.84767 4.95590 -0.189527 0.551506 -0.516854 3.16441 1.79374 17.06445 -0.189527 -0.551506 -0.516854 1.44484 1.79374 19.34159 0.189527 -0.551506 0.516854 3.23276 0.97311 7.28870 -0.199950 0.256120 -0.066927 5.06529 0.97311 4.86808 0.199950 0.256120 0.066927 8.29211 2.66830 17.00879 0.199950 -0.256120 0.066927 6.45958 2.66830 19.42940 -0.199950 -0.256120 -0.066927 1.94197 1.61792 6.48955 1.728186 0.181344 0.630408 6.35607 1.61792 5.66723 -1.728186 0.181344 -0.630408 -0.55954 2.02349 17.77578 -1.728186 -0.181344 -0.630408 5.16879 2.02349 18.63026 1.728186 -0.181344 0.630408 2.80723 2.37870 3.90651 -0.051025 -0.090940 -0.321138 5.49082 2.37870 8.25027 0.051025 -0.090940 0.321138 -1.42480 1.26271 20.35883 0.051025 0.090940 0.321138 6.03405 1.26271 16.04721 -0.051025 0.090940 -0.321138 7.92616 0.36485 3.83446 0.006863 -0.218265 -0.092120 0.37189 0.36485 8.32232 -0.006863 -0.218265 0.092120 3.59871 3.27656 20.46303 -0.006863 0.218265 0.092120 11.15298 3.27656 15.97516 0.006863 0.218265 -0.092120 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.7128562394 eV energy without entropy= -510.7128562394 energy(sigma->0) = -510.71285624 d Force =-0.6300601E-01[-0.137E+01, 0.124E+01] d Energy =-0.1345359E+00 0.715E-01 d Force =-0.1599242E+01[-0.870E+01, 0.550E+01] d Ewald =-0.7827188E+01 0.623E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.134536 1 .order 0.073499 -1.239353 1.386351 (g-gl).g = 0.168E+01 g.g = 0.179E+01 gl.gl = 0.493E+01 g(Force) = 0.177E+01 g(Stress)= 0.142E-01 ortho = 0.208E-01 gamma = 0.34056 trial = 0.69050 opt step = 0.30222 (harmonic = 0.32592) maximal distance =0.02176135 next E = -511.113495 (d E = -0.26610) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3244101E+00 (-0.3609203E+01) number of electron 320.0000016 magnetization augmentation part 24.4834011 magnetization free energy = -0.505528347254E+03 energy without entropy= -0.505528347254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.8319629E-01 (-0.1082567E+00) number of electron 320.0000017 magnetization augmentation part 24.5094580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1035 1.1035 free energy = -0.505611543543E+03 energy without entropy= -0.505611543543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1618814E-01 (-0.3967536E-02) number of electron 320.0000017 magnetization augmentation part 24.4824436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 1.0533 1.9602 free energy = -0.505595355400E+03 energy without entropy= -0.505595355400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3610101E-02 (-0.1324324E-02) number of electron 320.0000017 magnetization augmentation part 24.4768653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 2.5050 1.0294 1.0294 free energy = -0.505591745299E+03 energy without entropy= -0.505591745299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3736930E-04 (-0.2985100E-03) number of electron 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19.86029 0.061513 0.036476 -0.109595 6.19710 0.42573 16.53972 -0.061513 0.036476 0.109595 1.28059 1.33645 1.90268 0.061585 0.007182 0.141104 7.00776 1.33645 10.25167 -0.061585 0.007182 -0.141104 0.09886 2.30604 22.35874 -0.061585 -0.007182 -0.141104 4.50319 2.30604 14.04128 0.061585 -0.007182 0.141104 10.30098 2.33518 1.36181 -0.103732 0.045395 0.066727 8.11886 2.33518 10.82407 0.103732 0.045395 -0.066727 1.20997 1.30731 22.93113 0.103732 -0.045395 -0.066727 3.39209 1.30731 13.46888 -0.103732 -0.045395 0.066727 4.71143 1.53743 1.62633 -0.047627 -0.050137 0.034080 3.57692 1.53743 10.52803 0.047627 -0.050137 -0.034080 6.79952 2.10506 22.66662 0.047627 0.050137 -0.034080 7.93403 2.10506 13.76492 -0.047627 0.050137 0.034080 5.99294 2.28084 2.18993 0.093866 -0.139425 0.088685 2.29541 2.28084 9.96443 -0.093866 -0.139425 -0.088685 5.51801 1.36165 22.10302 -0.093866 0.139425 -0.088685 9.21554 1.36165 14.32852 0.093866 0.139425 0.088685 7.95030 0.99657 1.24367 -0.173016 -0.048741 0.005887 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0.169420 0.185835 1.96741 1.61921 6.50166 0.295062 -0.035445 0.087118 6.32094 1.61921 5.65270 -0.295062 -0.035445 -0.087118 -0.58795 2.02328 17.75976 -0.295062 0.035445 -0.087118 5.19001 2.02328 18.64025 0.295062 0.035445 0.087118 2.80370 2.38498 3.90827 -0.027225 -0.060801 -0.216737 5.48465 2.38498 8.24609 0.027225 -0.060801 0.216737 -1.42424 1.25751 20.35315 0.027225 0.060801 0.216737 6.02630 1.25751 16.04686 -0.027225 0.060801 -0.216737 7.91549 0.35702 3.83615 0.010560 0.063256 -0.179994 0.37286 0.35702 8.31820 -0.010560 0.063256 0.179994 3.59546 3.28547 20.45679 -0.010560 -0.063256 0.179994 11.13809 3.28547 15.97475 0.010560 -0.063256 -0.179994 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.1128618793 eV energy without entropy= -511.1128618793 energy(sigma->0) = -511.11286188 d Force = 0.3796971E+00[-0.708E-02, 0.766E+00] d Energy = 0.4000056E+00-0.203E-01 d Force = 0.2699453E+01[ 0.495E+00, 0.490E+01] d Ewald = 0.6155549E+01-0.346E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7916400E-01 (-0.1373040E+01) number of electron 320.0000014 magnetization augmentation part 24.3646420 magnetization free energy = -0.505670909299E+03 energy without entropy= -0.505670909299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.3337762E-01 (-0.3987052E-01) number of electron 320.0000014 magnetization augmentation part 24.4710771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 1.4941 free energy = -0.505637531676E+03 energy without entropy= -0.505637531676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5320773E-02 (-0.5091590E-02) number of electron 320.0000014 magnetization augmentation part 24.5227389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 1.0708 1.8911 free energy = -0.505632210902E+03 energy without entropy= -0.505632210902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1408270E-02 (-0.9170277E-03) number of electron 320.0000014 magnetization augmentation part 24.4953063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 2.1832 1.0119 1.0119 free energy = -0.505630802633E+03 energy without entropy= -0.505630802633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2561792E-05 (-0.6446832E-04) number of electron 320.0000014 magnetization augmentation part 24.4953063 magnetization free energy = -0.505630800071E+03 energy without entropy= -0.505630800071E+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 -39.1333 2 -39.1333 3 -39.4753 4 -39.4753 5 -95.7183 6 -95.7183 7 -95.7183 8 -95.7183 9 -75.4158 10 -75.4158 11 -75.4158 12 -75.4158 13 -75.3326 14 -75.3326 15 -75.3326 16 -75.3326 17 -75.3044 18 -75.3044 19 -75.3044 20 -75.3044 21 -75.3740 22 -75.3741 23 -75.3740 24 -75.3741 25 -75.5764 26 -75.5763 27 -75.5764 28 -75.5763 29 -75.3946 30 -75.3946 31 -75.3946 32 -75.3946 33 -75.7065 34 -75.7065 35 -75.7065 36 -75.7065 37 -76.0630 38 -76.0630 39 -76.0630 40 -76.0630 41 -75.7836 42 -75.7836 43 -75.7836 44 -75.7836 45 -75.7617 46 -75.7617 47 -75.7617 48 -75.7617 49 -39.0862 50 -39.0862 51 -39.0862 52 -39.0862 53 -39.0813 54 -39.0813 55 -39.0813 56 -39.0813 57 -38.8260 58 -38.8260 59 -38.8260 60 -38.8260 61 -38.9804 62 -38.9804 63 -38.9804 64 -38.9804 65 -39.3330 66 -39.3330 67 -39.3330 68 -39.3330 69 -39.2756 70 -39.2756 71 -39.2756 72 -39.2756 73 -39.4839 74 -39.4840 75 -39.4839 76 -39.4840 77 -39.2820 78 -39.2820 79 -39.2820 80 -39.2820 81 -39.0114 82 -39.0114 83 -39.0114 84 -39.0114 85 -39.5338 86 -39.5339 87 -39.5338 88 -39.5339 89 -39.2907 90 -39.2907 91 -39.2907 92 -39.2907 93 -39.2024 94 -39.2024 95 -39.2024 96 -39.2024 E-fermi : -1.3637 XC(G=0): -8.1619 alpha+bet : -6.5400 Fermi energy: -1.3636986028 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1152 2.00000 2 -24.1143 2.00000 3 -24.1135 2.00000 4 -24.1125 2.00000 5 -20.8910 2.00000 6 -20.8895 2.00000 7 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2736392 Edisp (eV): -5.55229 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 443.45772 443.45772 443.45772 Ewald -3576.61730 -3008.75278 -3704.54574 0.00000 -0.00000 995.51360 Hartree 2632.59126 2875.86156 2661.15327 0.00001 -0.00003 403.38169 E(xc) -1473.18790 -1470.59294 -1473.89428 0.00019 0.00004 3.47908 Local -3535.58856 -4260.93406 -3487.57816 0.00220 0.00001 -1237.45971 n-local -848.62885 -850.38525 -852.26712 0.00063 0.00009 3.63601 augment 214.63719 209.13926 217.83817 -0.00094 -0.00048 -10.53508 Kinetic 6148.10263 6064.03523 6199.53239 -0.00024 0.00025 -161.22900 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.72964 -7.71417 -7.92837 0.00000 0.00000 0.12787 ------------------------------------------------------------------------------------- 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-.638E+01 0.453E+01 0.452E-04 0.596E-03 -.785E-02 -.108E+02 -.415E+02 -.388E+02 0.117E+02 0.477E+02 0.433E+02 -.942E+00 -.638E+01 -.453E+01 -.451E-04 0.596E-03 0.785E-02 -.108E+02 0.415E+02 -.388E+02 0.117E+02 -.477E+02 0.433E+02 -.942E+00 0.638E+01 -.453E+01 -.452E-04 -.596E-03 0.785E-02 0.108E+02 0.415E+02 0.388E+02 -.117E+02 -.477E+02 -.433E+02 0.942E+00 0.638E+01 0.453E+01 0.451E-04 -.596E-03 -.785E-02 ----------------------------------------------------------------------------------------------- 0.687E-10 0.130E-10 0.329E-10 0.639E-13 0.497E-13 -.412E-12 0.600E-14 -.355E-14 0.000E+00 -.193E-11 -.170E-11 0.256E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 -1.84839 -0.00000 12.10621 0.000000 -0.000000 0.000000 4.13325 3.21293 6.06539 -0.000000 -0.067730 0.000000 7.34231 0.42146 18.18389 0.000000 0.067730 0.000000 8.33783 3.24741 3.00491 0.199066 0.027664 -0.090739 10.04357 3.24741 9.15045 -0.199066 0.027664 0.090739 3.13773 0.38698 21.24437 -0.199066 -0.027664 0.090739 1.43199 0.38698 15.09883 0.199066 -0.027664 -0.090739 2.28087 0.67764 3.30859 -0.207370 0.266825 0.076688 5.98564 0.67764 8.82219 0.207370 0.266825 -0.076688 9.19469 2.95675 20.94069 0.207370 -0.266825 -0.076688 5.48992 2.95675 15.42708 -0.207370 -0.266825 0.076688 9.38063 3.20143 4.05785 0.151372 -0.006198 0.265057 9.00077 3.20143 8.09751 -0.151372 -0.006198 -0.265057 2.09493 0.43296 20.19143 -0.151372 0.006198 -0.265057 2.47479 0.43296 16.15177 0.151372 0.006198 0.265057 8.96759 3.55513 1.67737 0.065159 0.080608 -0.141817 9.41381 3.55513 10.47798 -0.065159 0.080608 0.141817 2.50797 0.07926 22.57191 -0.065159 -0.080608 0.141817 2.06175 0.07926 13.77130 0.065159 -0.080608 -0.141817 7.64570 1.93200 2.90005 -0.147754 -0.304485 -0.062935 10.73570 1.93200 9.25531 0.147754 -0.304485 0.062935 3.82986 1.70239 21.34923 0.147754 0.304485 0.062935 0.73986 1.70239 14.99397 -0.147754 0.304485 -0.062935 10.85097 1.56084 1.13596 0.119350 0.050477 0.188593 7.53043 1.56084 11.01939 -0.119350 0.050477 -0.188593 0.62459 2.07355 23.11332 -0.119350 -0.050477 -0.188593 3.94513 2.07355 13.22988 0.119350 -0.050477 0.188593 5.16440 2.40305 1.65923 0.097982 -0.159953 0.104973 3.10211 2.40305 10.47155 -0.097982 -0.159953 -0.104973 6.31116 1.23134 22.59005 -0.097982 0.159953 -0.104973 8.37345 1.23134 13.77773 0.097982 0.159953 0.104973 8.16541 0.34533 0.54478 -0.185522 0.057959 -0.091260 0.10109 0.34533 11.58600 0.185522 0.057959 0.091260 -1.74730 -0.34533 23.69221 0.185522 -0.057959 0.091260 6.31702 -0.34533 12.65099 -0.185522 -0.057959 -0.091260 7.91105 1.06697 6.77421 -0.192193 0.061903 0.109664 10.47035 1.06697 5.38115 0.192193 0.061903 -0.109664 3.56451 2.56742 17.47507 0.192193 -0.061903 -0.109664 1.00521 2.56742 18.86813 -0.192193 -0.061903 0.109664 2.85559 1.79902 6.82869 0.417331 -0.385339 0.328610 5.41091 1.79902 5.30209 -0.417331 -0.385339 -0.328610 8.61997 1.83536 17.42059 -0.417331 0.385339 -0.328610 6.06465 1.83536 18.94719 0.417331 0.385339 0.328610 13.07784 3.20755 4.41846 -0.118173 0.106347 -0.171625 5.30356 3.20755 7.73690 0.118173 0.106347 0.171625 -1.60228 0.42684 19.83082 0.118173 -0.106347 0.171625 6.17200 0.42684 16.51238 -0.118173 -0.106347 -0.171625 1.28179 1.33125 1.90526 -0.115271 0.100480 -0.081587 6.98471 1.33125 10.22552 0.115271 0.100480 0.081587 0.07887 2.30314 22.31944 0.115271 -0.100480 0.081587 4.49085 2.30314 14.02376 -0.115271 -0.100480 -0.081587 10.27669 2.33385 1.35384 -0.049774 -0.006775 0.077666 8.10472 2.33385 10.80152 0.049774 -0.006775 -0.077666 1.19887 1.30054 22.89544 0.049774 0.006775 -0.077666 3.37084 1.30054 13.44776 -0.049774 0.006775 0.077666 4.69748 1.52960 1.62054 0.028053 0.054032 0.046700 3.56902 1.52960 10.51024 -0.028053 0.054032 -0.046700 6.77808 2.10479 22.62874 -0.028053 -0.054032 -0.046700 7.90654 2.10479 13.73904 0.028053 -0.054032 0.046700 5.98793 2.27238 2.18708 -0.099258 -0.126406 -0.030738 2.27857 2.27238 9.94371 0.099258 -0.126406 0.030738 5.48763 1.36200 22.06220 0.099258 0.126406 0.030738 9.19699 1.36200 14.30557 -0.099258 0.126406 -0.030738 7.93035 0.99535 1.24024 -0.170345 -0.001472 0.053708 0.33615 0.99535 10.89054 0.170345 -0.001472 -0.053708 3.54521 2.63904 23.00904 0.170345 0.001472 -0.053708 11.13941 2.63904 13.35874 -0.170345 0.001472 0.053708 7.40890 0.19674 -0.06655 0.005540 0.115748 0.108091 0.85760 0.19674 12.19734 -0.005540 0.115748 -0.108091 7.76344 3.43765 0.10341 -0.005540 -0.115748 -0.108091 10.61796 3.43765 12.05194 0.005540 -0.115748 0.108091 7.27619 0.69430 7.43711 0.029785 0.149076 0.088886 0.99032 0.69430 4.69367 -0.029785 0.149076 -0.088886 4.19937 2.94009 16.81217 -0.029785 -0.149076 -0.088886 10.48524 2.94009 19.55561 0.029785 -0.149076 0.088886 8.33161 1.84915 7.22260 -0.006343 0.042053 0.131814 10.04980 1.84915 4.93276 0.006343 0.042053 -0.131814 3.14395 1.78524 17.02668 0.006343 -0.042053 -0.131814 1.42577 1.78524 19.31652 -0.006343 -0.042053 0.131814 3.21061 0.97415 7.27124 -0.219053 0.342358 -0.105975 5.05590 0.97415 4.85955 0.219053 0.342358 0.105975 8.26496 2.66024 16.97804 0.219053 -0.342358 0.105975 6.41966 2.66024 19.38973 -0.219053 -0.342358 -0.105975 1.96135 1.61436 6.48993 -0.272619 -0.161418 -0.129721 6.30516 1.61436 5.64086 0.272619 -0.161418 0.129721 -0.60068 2.02003 17.73478 0.272619 0.161418 0.129721 5.17040 2.02003 18.60842 -0.272619 0.161418 -0.129721 2.79571 2.37646 3.89355 -0.003296 0.028676 -0.133177 5.47079 2.37646 8.23724 0.003296 0.028676 0.133177 -1.43505 1.25793 20.33116 0.003296 -0.028676 0.133177 6.00477 1.25793 16.01204 -0.003296 -0.028676 -0.133177 7.90072 0.36011 3.81908 0.046442 -0.144998 0.002962 0.36579 0.36011 8.31170 -0.046442 -0.144998 -0.002962 3.57484 3.27428 20.43020 -0.046442 0.144998 -0.002962 11.10978 3.27428 15.93757 0.046442 0.144998 0.002962 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.1830856012 eV energy without entropy= -511.1830856012 energy(sigma->0) = -511.18308560 d Force = 0.3876510E-01[-0.606E-01, 0.138E+00] d Energy = 0.7022372E-01-0.315E-01 d Force =-0.1030522E+02[-0.110E+02,-0.962E+01] d Ewald = 0.6336539E+01-0.166E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.070224 1 .order -0.071007 -0.174418 0.032403 (g-gl).g = 0.289E+00 g.g = 0.284E+00 gl.gl = 0.179E+01 g(Force) = 0.223E+00 g(Stress)= 0.611E-01 ortho = 0.346E-02 gamma = 0.16160 trial = 0.61285 opt step = 0.51683 (harmonic = 0.51683) maximal distance =0.00865334 next E = -511.186408 (d E = -0.07355) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.8527638E-02 (-0.3369498E-01) number of electron 320.0000014 magnetization augmentation part 24.5162173 magnetization free energy = -0.505639330271E+03 energy without entropy= -0.505639330271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.9098933E-03 (-0.9873123E-03) number of electron 320.0000014 magnetization augmentation part 24.5162173 magnetization free energy = -0.505638420378E+03 energy without entropy= -0.505638420378E+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 -39.1448 2 -39.1448 3 -39.4803 4 -39.4803 5 -95.7227 6 -95.7227 7 -95.7227 8 -95.7227 9 -75.4150 10 -75.4150 11 -75.4150 12 -75.4150 13 -75.3365 14 -75.3365 15 -75.3365 16 -75.3365 17 -75.3102 18 -75.3102 19 -75.3102 20 -75.3102 21 -75.3771 22 -75.3771 23 -75.3771 24 -75.3771 25 -75.5932 26 -75.5932 27 -75.5932 28 -75.5932 29 -75.4105 30 -75.4105 31 -75.4105 32 -75.4105 33 -75.7207 34 -75.7206 35 -75.7207 36 -75.7206 37 -76.0796 38 -76.0795 39 -76.0796 40 -76.0795 41 -75.7920 42 -75.7921 43 -75.7920 44 -75.7921 45 -75.7721 46 -75.7721 47 -75.7721 48 -75.7721 49 -39.1075 50 -39.1075 51 -39.1075 52 -39.1075 53 -39.0940 54 -39.0940 55 -39.0940 56 -39.0940 57 -38.8408 58 -38.8409 59 -38.8408 60 -38.8409 61 -38.9985 62 -38.9985 63 -38.9985 64 -38.9985 65 -39.3379 66 -39.3379 67 -39.3379 68 -39.3379 69 -39.2999 70 -39.3000 71 -39.2999 72 -39.3000 73 -39.5014 74 -39.5014 75 -39.5014 76 -39.5014 77 -39.2944 78 -39.2945 79 -39.2944 80 -39.2945 81 -39.0458 82 -39.0458 83 -39.0458 84 -39.0458 85 -39.5056 86 -39.5058 87 -39.5056 88 -39.5058 89 -39.2993 90 -39.2993 91 -39.2993 92 -39.2993 93 -39.2199 94 -39.2199 95 -39.2199 96 -39.2199 E-fermi : -1.3599 XC(G=0): -8.1586 alpha+bet : -6.5346 Fermi energy: -1.3598741872 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0935 2.00000 2 -24.0926 2.00000 3 -24.0917 2.00000 4 -24.0908 2.00000 5 -20.9037 2.00000 6 -20.9023 2.00000 7 -20.6802 2.00000 8 -20.6744 2.00000 9 -20.5612 2.00000 10 -20.5585 2.00000 11 -20.4281 2.00000 12 -20.4244 2.00000 13 -20.4015 2.00000 14 -20.3900 2.00000 15 -20.3713 2.00000 16 -20.3576 2.00000 17 -20.3476 2.00000 18 -20.3286 2.00000 19 -20.3143 2.00000 20 -20.3112 2.00000 21 -20.2437 2.00000 22 -20.2410 2.00000 23 -20.2117 2.00000 24 -20.2111 2.00000 25 -20.1121 2.00000 26 -20.1100 2.00000 27 -20.0437 2.00000 28 -20.0432 2.00000 29 -19.8821 2.00000 30 -19.8816 2.00000 31 -19.8797 2.00000 32 -19.8773 2.00000 33 -19.8444 2.00000 34 -19.8434 2.00000 35 -19.8351 2.00000 36 -19.8348 2.00000 37 -19.7502 2.00000 38 -19.7412 2.00000 39 -19.7280 2.00000 40 -19.7207 2.00000 41 -9.9437 2.00000 42 -9.9089 2.00000 43 -9.8942 2.00000 44 -9.8572 2.00000 45 -8.9737 2.00000 46 -8.9618 2.00000 47 -8.8422 2.00000 48 -8.8314 2.00000 49 -8.7857 2.00000 50 -8.7810 2.00000 51 -8.7135 2.00000 52 -8.7013 2.00000 53 -8.6243 2.00000 54 -8.6144 2.00000 55 -8.6071 2.00000 56 -8.5962 2.00000 57 -8.5579 2.00000 58 -8.5460 2.00000 59 -8.4260 2.00000 60 -8.4131 2.00000 61 -8.3454 2.00000 62 -8.3275 2.00000 63 -8.2722 2.00000 64 -8.2627 2.00000 65 -8.1302 2.00000 66 -8.1186 2.00000 67 -8.0418 2.00000 68 -8.0343 2.00000 69 -7.2542 2.00000 70 -7.2259 2.00000 71 -7.2252 2.00000 72 -7.2027 2.00000 73 -7.0938 2.00000 74 -7.0357 2.00000 75 -6.9685 2.00000 76 -6.8924 2.00000 77 -6.7869 2.00000 78 -6.7764 2.00000 79 -6.6573 2.00000 80 -6.6569 2.00000 81 -6.3450 2.00000 82 -6.3278 2.00000 83 -6.2460 2.00000 84 -6.2402 2.00000 85 -5.6887 2.00000 86 -5.6666 2.00000 87 -5.5372 2.00000 88 -5.5182 2.00000 89 -5.3413 2.00000 90 -5.3404 2.00000 91 -5.1623 2.00000 92 -5.1486 2.00000 93 -5.0722 2.00000 94 -5.0694 2.00000 95 -4.9024 2.00000 96 -4.8590 2.00000 97 -4.8505 2.00000 98 -4.8453 2.00000 99 -4.8368 2.00000 100 -4.7680 2.00000 101 -4.7116 2.00000 102 -4.6931 2.00000 103 -4.5863 2.00000 104 -4.5654 2.00000 105 -3.9327 2.00000 106 -3.9244 2.00000 107 -3.8971 2.00000 108 -3.8854 2.00000 109 -3.8725 2.00000 110 -3.8575 2.00000 111 -3.8380 2.00000 112 -3.8048 2.00000 113 -3.7314 2.00000 114 -3.7116 2.00000 115 -3.6430 2.00000 116 -3.6066 2.00000 117 -3.5305 2.00000 118 -3.5226 2.00000 119 -3.5186 2.00000 120 -3.5082 2.00000 121 -3.4904 2.00000 122 -3.4852 2.00000 123 -3.4554 2.00000 124 -3.4501 2.00000 125 -3.4277 2.00000 126 -3.4219 2.00000 127 -3.3388 2.00000 128 -3.3310 2.00000 129 -3.0964 2.00000 130 -3.0946 2.00000 131 -2.7545 2.00000 132 -2.7500 2.00000 133 -2.6602 2.00000 134 -2.6580 2.00000 135 -2.6571 2.00000 136 -2.6480 2.00000 137 -2.5369 2.00000 138 -2.5179 2.00000 139 -2.4883 2.00000 140 -2.4872 2.00000 141 -2.4644 2.00000 142 -2.4216 2.00000 143 -2.3512 2.00000 144 -2.3366 2.00000 145 -2.1752 2.00000 146 -2.1554 2.00000 147 -2.0159 2.00000 148 -1.9998 2.00000 149 -1.8091 2.00000 150 -1.8046 2.00000 151 -1.7925 2.00000 152 -1.7879 2.00000 153 -1.7504 2.00000 154 -1.7465 2.00000 155 -1.7457 2.00000 156 -1.7431 2.00000 157 -1.7134 2.00000 158 -1.6756 2.00000 159 -1.6449 2.00000 160 -1.6140 2.00000 161 3.5190 0.00000 162 3.9195 0.00000 163 4.0088 0.00000 164 4.8701 0.00000 165 5.2234 0.00000 166 6.0102 0.00000 167 6.4217 0.00000 168 6.6627 0.00000 169 6.7047 0.00000 170 6.8461 0.00000 171 6.8673 0.00000 172 6.9506 0.00000 173 6.9813 0.00000 174 7.0400 0.00000 175 7.1306 0.00000 176 7.1405 0.00000 177 7.2298 0.00000 178 7.2591 0.00000 179 7.3408 0.00000 180 7.4547 0.00000 181 7.5036 0.00000 182 7.6187 0.00000 183 7.6951 0.00000 184 7.7752 0.00000 185 7.8355 0.00000 186 7.8427 0.00000 187 7.8709 0.00000 188 8.0623 0.00000 189 8.1617 0.00000 190 8.1661 0.00000 191 8.2881 0.00000 192 8.3108 0.00000 193 8.3937 0.00000 194 8.4074 0.00000 195 8.4870 0.00000 196 8.5509 0.00000 197 8.6570 0.00000 198 8.6953 0.00000 199 8.7797 0.00000 200 8.8375 0.00000 201 8.8692 0.00000 202 8.9573 0.00000 203 9.0028 0.00000 204 9.0158 0.00000 205 9.0738 0.00000 206 9.1739 0.00000 207 9.2505 0.00000 208 9.2962 0.00000 209 9.3376 0.00000 210 9.4120 0.00000 211 9.4716 0.00000 212 9.4757 0.00000 213 9.6069 0.00000 214 9.7659 0.00000 215 9.8347 0.00000 216 9.8517 0.00000 217 9.8637 0.00000 218 9.9616 0.00000 219 9.9767 0.00000 220 9.9873 0.00000 221 10.1281 0.00000 222 10.1498 0.00000 223 10.1558 0.00000 224 10.2452 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 -24.0878 2.00000 4 -24.0868 2.00000 5 -20.8734 2.00000 6 -20.8729 2.00000 7 -20.7123 2.00000 8 -20.7098 2.00000 9 -20.5426 2.00000 10 -20.5315 2.00000 11 -20.4919 2.00000 12 -20.4830 2.00000 13 -20.4390 2.00000 14 -20.4096 2.00000 15 -20.3840 2.00000 16 -20.3711 2.00000 17 -20.3544 2.00000 18 -20.3409 2.00000 19 -20.3314 2.00000 20 -20.3148 2.00000 21 -20.2840 2.00000 22 -20.2273 2.00000 23 -20.2224 2.00000 24 -20.2046 2.00000 25 -20.1551 2.00000 26 -20.1176 2.00000 27 -20.1163 2.00000 28 -20.0779 2.00000 29 -19.8740 2.00000 30 -19.8647 2.00000 31 -19.8446 2.00000 32 -19.8425 2.00000 33 -19.8342 2.00000 34 -19.8206 2.00000 35 -19.8158 2.00000 36 -19.8050 2.00000 37 -19.7089 2.00000 38 -19.6946 2.00000 39 -19.6601 2.00000 40 -19.6488 2.00000 41 -10.1436 2.00000 42 -10.0971 2.00000 43 -10.0618 2.00000 44 -10.0064 2.00000 45 -8.9160 2.00000 46 -8.8993 2.00000 47 -8.7835 2.00000 48 -8.7721 2.00000 49 -8.7651 2.00000 50 -8.6872 2.00000 51 -8.6484 2.00000 52 -8.6269 2.00000 53 -8.6013 2.00000 54 -8.5639 2.00000 55 -8.5343 2.00000 56 -8.5294 2.00000 57 -8.4642 2.00000 58 -8.4370 2.00000 59 -8.4060 2.00000 60 -8.3882 2.00000 61 -8.3674 2.00000 62 -8.3474 2.00000 63 -8.2771 2.00000 64 -8.2072 2.00000 65 -8.1282 2.00000 66 -8.0774 2.00000 67 -8.0609 2.00000 68 -8.0200 2.00000 69 -7.1779 2.00000 70 -7.1734 2.00000 71 -7.0878 2.00000 72 -7.0716 2.00000 73 -6.9826 2.00000 74 -6.9588 2.00000 75 -6.9311 2.00000 76 -6.9017 2.00000 77 -6.7989 2.00000 78 -6.7782 2.00000 79 -6.7332 2.00000 80 -6.7193 2.00000 81 -6.4959 2.00000 82 -6.4927 2.00000 83 -6.2817 2.00000 84 -6.2703 2.00000 85 -5.6527 2.00000 86 -5.6451 2.00000 87 -5.4914 2.00000 88 -5.3695 2.00000 89 -5.3464 2.00000 90 -5.3265 2.00000 91 -5.2159 2.00000 92 -5.1979 2.00000 93 -5.1471 2.00000 94 -5.0614 2.00000 95 -4.9628 2.00000 96 -4.9259 2.00000 97 -4.8862 2.00000 98 -4.8629 2.00000 99 -4.7993 2.00000 100 -4.7908 2.00000 101 -4.7123 2.00000 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0.417E+02 0.388E+02 -.118E+02 -.479E+02 -.434E+02 0.953E+00 0.641E+01 0.454E+01 -.261E-02 -.435E-02 -.457E-02 ----------------------------------------------------------------------------------------------- 0.551E-12 0.185E-10 0.893E-10 0.231E-12 0.462E-12 -.995E-13 0.655E-14 -.622E-14 -.711E-14 0.132E-10 -.533E-12 -.896E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 -1.84757 -0.00000 12.10881 0.000000 0.000000 0.000000 4.13496 3.21468 6.06724 -0.000000 -0.077512 0.000000 7.34614 0.42098 18.18888 0.000000 0.077512 -0.000000 8.34041 3.24833 3.00665 0.174137 0.037895 -0.084870 10.04701 3.24833 9.15349 -0.174137 0.037895 0.084870 3.14069 0.38733 21.24947 -0.174137 -0.037895 0.084870 1.43409 0.38733 15.10263 0.174137 -0.037895 -0.084870 2.28062 0.67892 3.30960 -0.139318 0.194169 0.061308 5.98931 0.67892 8.82488 0.139318 0.194169 -0.061308 9.20048 2.95674 20.94652 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-0.134970 1.28161 1.33206 1.90486 -0.090470 0.087252 -0.050954 6.98832 1.33206 10.22962 0.090470 0.087252 0.050954 0.08200 2.30360 22.32560 0.090470 -0.087252 0.050954 4.49278 2.30360 14.02650 -0.090470 -0.087252 -0.050954 10.28049 2.33405 1.35509 -0.055277 -0.002394 0.074760 8.10693 2.33405 10.80505 0.055277 -0.002394 -0.074760 1.20061 1.30160 22.90103 0.055277 0.002394 -0.074760 3.37417 1.30160 13.45107 -0.055277 0.002394 0.074760 4.69967 1.53083 1.62145 0.018084 0.042040 0.045151 3.57026 1.53083 10.51303 -0.018084 0.042040 -0.045151 6.78144 2.10483 22.63467 -0.018084 -0.042040 -0.045151 7.91084 2.10483 13.74309 0.018084 -0.042040 0.045151 5.98872 2.27371 2.18752 -0.072817 -0.128043 -0.013608 2.28121 2.27371 9.94695 0.072817 -0.128043 0.013608 5.49239 1.36195 22.06860 0.072817 0.128043 0.013608 9.19989 1.36195 14.30917 -0.072817 0.128043 -0.013608 7.93348 0.99554 1.24078 -0.169976 -0.011441 0.043877 0.33645 0.99554 10.89370 0.169976 -0.011441 -0.043877 3.54763 2.64012 23.01534 0.169976 0.011441 -0.043877 11.14466 2.64012 13.36242 -0.169976 0.011441 0.043877 7.41199 0.19649 -0.06525 -0.030934 0.110642 0.080760 0.85794 0.19649 12.19972 0.030934 0.110642 -0.080760 7.76425 3.43917 0.10374 0.030934 -0.110642 -0.080760 10.62317 3.43917 12.05640 -0.030934 -0.110642 0.080760 7.27954 0.69429 7.43823 0.012352 0.139955 0.110196 0.99039 0.69429 4.69625 -0.012352 0.139955 -0.110196 4.20157 2.94136 16.81789 -0.012352 -0.139955 -0.110196 10.49071 2.94136 19.55987 0.012352 -0.139955 0.110196 8.33408 1.84912 7.22422 0.001991 0.055057 0.141419 10.05335 1.84912 4.93592 -0.001991 0.055057 -0.141419 3.14703 1.78654 17.03190 -0.001991 -0.055057 -0.141419 1.42776 1.78654 19.32020 0.001991 -0.055057 0.141419 3.21159 0.97570 7.27194 -0.183855 0.270632 -0.065325 5.05833 0.97570 4.86254 0.183855 0.270632 0.065325 8.26951 2.65996 16.98418 0.183855 -0.270632 0.065325 6.42277 2.65996 19.39358 -0.183855 -0.270632 -0.065325 1.96230 1.61512 6.49176 -0.180688 -0.140270 -0.095391 6.30763 1.61512 5.64271 0.180688 -0.140270 0.095391 -0.59869 2.02054 17.73869 0.180688 0.140270 0.095391 5.17347 2.02054 18.61341 -0.180688 0.140270 -0.095391 2.79696 2.37780 3.89585 -0.006599 0.019364 -0.142890 5.47296 2.37780 8.23862 0.006599 0.019364 0.142890 -1.43336 1.25786 20.33460 0.006599 -0.019364 0.142890 6.00814 1.25786 16.01750 -0.006599 -0.019364 -0.142890 7.90303 0.35962 3.82175 0.041555 -0.118332 -0.020783 0.36689 0.35962 8.31272 -0.041555 -0.118332 0.020783 3.57807 3.27603 20.43437 -0.041555 0.118332 0.020783 11.11421 3.27603 15.94340 0.041555 0.118332 -0.020783 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.1857812982 eV energy without entropy= -511.1857812982 energy(sigma->0) = -511.18578130 d Force = 0.7158270E-02[ 0.479E-02, 0.953E-02] d Energy = 0.2695697E-02 0.446E-02 d Force = 0.1707895E+01[ 0.169E+01, 0.172E+01] d Ewald =-0.9045704E+00 0.261E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1049728E+00 (-0.8518929E+00) number of electron 320.0000018 magnetization augmentation part 24.3811936 magnetization free energy = -0.505744303036E+03 energy without entropy= -0.505744303036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.5402871E-01 (-0.2574313E-01) number of electron 320.0000018 magnetization augmentation part 24.5038373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 1.3211 free energy = -0.505690274328E+03 energy without entropy= -0.505690274328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4359570E-02 (-0.3656858E-02) number of electron 320.0000018 magnetization augmentation part 24.5399406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1406 0.9378 1.3435 free energy = -0.505685914758E+03 energy without entropy= -0.505685914758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.7204628E-03 (-0.3138003E-03) number of electron 320.0000018 magnetization augmentation part 24.5399406 magnetization free energy = -0.505685194295E+03 energy without entropy= -0.505685194295E+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 -39.1182 2 -39.1182 3 -39.4399 4 -39.4399 5 -95.7012 6 -95.7012 7 -95.7012 8 -95.7012 9 -75.3853 10 -75.3853 11 -75.3853 12 -75.3853 13 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----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 -1.85760 -0.00000 12.09051 0.000000 0.000000 0.000000 4.12209 3.20256 6.05268 -0.000000 -0.030455 0.000000 7.31538 0.42407 18.15061 0.000000 0.030455 0.000000 8.32756 3.24189 2.99034 -0.015942 -0.070902 0.099037 10.01840 3.24189 9.12986 0.015942 -0.070902 -0.099037 3.10991 0.38474 21.21295 0.015942 0.070902 -0.099037 1.41907 0.38474 15.07342 -0.015942 0.070902 0.099037 2.27524 0.67731 3.30293 -0.190904 0.283791 0.033070 5.96894 0.67731 8.80242 0.190904 0.283791 -0.033070 9.16223 2.94932 20.90035 0.190904 -0.283791 -0.033070 5.46853 2.94932 15.40086 -0.190904 -0.283791 0.033070 9.36371 3.19402 4.04718 0.219371 -0.017202 0.255268 8.98226 3.19402 8.07302 -0.219371 -0.017202 -0.255268 2.07376 0.43261 20.15611 -0.219371 0.017202 -0.255268 2.45521 0.43261 16.13026 0.219371 0.017202 0.255268 8.95434 3.54905 1.66676 0.141663 0.110285 -0.275558 9.39162 3.54905 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7.88687 1.06872 6.75813 -0.096620 0.122815 0.131523 10.45909 1.06872 5.36207 0.096620 0.122815 -0.131523 3.55060 2.55790 17.44516 0.096620 -0.122815 -0.131523 0.97838 2.55790 18.84121 -0.096620 -0.122815 0.131523 2.84671 1.78905 6.81940 0.117304 -0.028697 0.074045 5.39747 1.78905 5.28596 -0.117304 -0.028697 -0.074045 8.59076 1.83758 17.38389 -0.117304 0.028697 -0.074045 6.04000 1.83758 18.91733 0.117304 0.028697 0.074045 13.05256 3.20159 4.39725 -0.099971 -0.043387 -0.114308 5.29341 3.20159 7.72295 0.099971 -0.043387 0.114308 -1.61509 0.42504 19.80603 0.099971 0.043387 0.114308 6.14406 0.42504 16.48034 -0.099971 0.043387 -0.114308 1.27849 1.32924 1.90308 -0.024803 0.075364 0.068197 6.96569 1.32924 10.20228 0.024803 0.075364 -0.068197 0.05719 2.29739 22.28536 0.024803 -0.075364 -0.068197 4.47178 2.29739 14.00101 -0.024803 -0.075364 0.068197 10.25789 2.33059 1.34413 -0.016626 -0.026729 0.082596 8.08807 2.33059 10.77607 0.016626 -0.026729 -0.082596 1.17958 1.29604 22.85916 0.016626 0.026729 -0.082596 3.34940 1.29604 13.42721 -0.016626 0.026729 0.082596 4.68787 1.52520 1.61459 -0.001521 -0.023863 0.046196 3.55631 1.52520 10.49077 0.001521 -0.023863 -0.046196 6.74960 2.10143 22.58870 0.001521 0.023863 -0.046196 7.88116 2.10143 13.71252 -0.001521 0.023863 0.046196 5.97943 2.26323 2.17995 0.002131 -0.148539 0.038174 2.26475 2.26323 9.92540 -0.002131 -0.148539 -0.038174 5.45804 1.36340 22.02333 -0.002131 0.148539 -0.038174 9.17272 1.36340 14.27788 0.002131 0.148539 0.038174 7.91244 0.99344 1.23357 -0.168637 0.037325 0.104442 0.33174 0.99344 10.87179 0.168637 0.037325 -0.104442 3.52503 2.63318 22.96972 0.168637 -0.037325 -0.104442 11.10573 2.63318 13.33150 -0.168637 -0.037325 0.104442 7.39520 0.19965 -0.07337 -0.036206 0.094503 0.065637 0.84898 0.19965 12.17872 0.036206 0.094503 -0.065637 7.75748 3.42698 0.09563 0.036206 -0.094503 -0.065637 10.58849 3.42698 12.02456 -0.036206 -0.094503 0.065637 7.25789 0.69656 7.42584 -0.000682 0.121225 0.095046 0.98629 0.69656 4.67952 0.000682 0.121225 -0.095046 4.17958 2.93007 16.77745 0.000682 -0.121225 -0.095046 10.45117 2.93007 19.52377 -0.000682 -0.121225 0.095046 8.31524 1.84835 7.20997 -0.051236 -0.020761 0.070377 10.03072 1.84835 4.91022 0.051236 -0.020761 -0.070377 3.12223 1.77828 16.99331 0.051236 0.020761 -0.070377 1.40675 1.77828 19.29306 -0.051236 0.020761 0.070377 3.19734 0.97431 7.26017 -0.091313 -0.000208 0.057345 5.04684 0.97431 4.84519 0.091313 -0.000208 -0.057345 8.24013 2.65231 16.94312 0.091313 0.000208 -0.057345 6.39063 2.65231 19.35810 -0.091313 0.000208 0.057345 1.94945 1.60733 6.47627 -0.125243 -0.140596 -0.071863 6.29473 1.60733 5.62909 0.125243 -0.140596 0.071863 -0.61376 2.01930 17.71217 0.125243 0.140596 0.071863 5.14274 2.01930 18.57420 -0.125243 0.140596 -0.071863 2.78789 2.37032 3.87893 0.001354 0.047855 -0.099653 5.45629 2.37032 8.22642 -0.001354 0.047855 0.099653 -1.45220 1.25631 20.30951 -0.001354 -0.047855 0.099653 5.98118 1.25631 15.97686 0.001354 -0.047855 -0.099653 7.88809 0.35860 3.80277 0.025971 -0.019214 -0.072344 0.35609 0.35860 8.30259 -0.025971 -0.019214 0.072344 3.54937 3.26803 20.40052 -0.025971 0.019214 0.072344 11.08138 3.26803 15.90070 0.025971 0.019214 -0.072344 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.2700113037 eV energy without entropy= -511.2700113037 energy(sigma->0) = -511.27001130 d Force = 0.5814516E-01[ 0.448E-01, 0.715E-01] d Energy = 0.8423001E-01-0.261E-01 d Force = 0.8919433E+01[ 0.880E+01, 0.904E+01] d Ewald = 0.2606958E+02-0.172E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.084230 1 .order -0.082178 -0.099475 -0.064881 (g-gl).g = 0.242E+00 g.g = 0.233E+00 gl.gl = 0.284E+00 g(Force) = 0.203E+00 g(Stress)= 0.294E-01 ortho =-0.109E-01 gamma = 0.85119 trial = 0.44524 opt step = 1.28030 (harmonic = 1.28030) maximal distance =0.02469353 next E = -511.328801 (d E = -0.14302) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1741500E+00 (-0.2973063E+01) number of electron 320.0000022 magnetization augmentation part 24.3168602 magnetization free energy = -0.505860064757E+03 energy without entropy= -0.505860064757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1835554E+00 (-0.8999806E-01) number of electron 320.0000022 magnetization augmentation part 24.5418026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 1.3341 free energy = -0.505676509351E+03 energy without entropy= -0.505676509351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1567300E-01 (-0.1245447E-01) number of electron 320.0000022 magnetization augmentation part 24.6060164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 0.9659 1.3900 free energy = -0.505660836353E+03 energy without entropy= -0.505660836353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2621635E-02 (-0.1163327E-02) number of electron 320.0000022 magnetization augmentation part 24.5735425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 1.9980 1.0062 1.0062 free energy = -0.505658214718E+03 energy without entropy= -0.505658214718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4942182E-03 (-0.1425049E-03) number of electron 320.0000022 magnetization augmentation part 24.5735425 magnetization free energy = -0.505657720500E+03 energy without entropy= -0.505657720500E+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 -39.0864 2 -39.0864 3 -39.3695 4 -39.3695 5 -95.6798 6 -95.6798 7 -95.6798 8 -95.6798 9 -75.3423 10 -75.3423 11 -75.3423 12 -75.3423 13 -75.2937 14 -75.2937 15 -75.2937 16 -75.2937 17 -75.4048 18 -75.4048 19 -75.4048 20 -75.4048 21 -75.2742 22 -75.2742 23 -75.2742 24 -75.2742 25 -75.5148 26 -75.5148 27 -75.5148 28 -75.5148 29 -75.3297 30 -75.3297 31 -75.3297 32 -75.3297 33 -75.6305 34 -75.6305 35 -75.6305 36 -75.6305 37 -75.8813 38 -75.8813 39 -75.8813 40 -75.8813 41 -75.6401 42 -75.6401 43 -75.6401 44 -75.6401 45 -75.6411 46 -75.6411 47 -75.6411 48 -75.6411 49 -39.1274 50 -39.1274 51 -39.1274 52 -39.1274 53 -39.0212 54 -39.0212 55 -39.0212 56 -39.0212 57 -38.8498 58 -38.8499 59 -38.8498 60 -38.8499 61 -38.9689 62 -38.9689 63 -38.9689 64 -38.9689 65 -39.2855 66 -39.2855 67 -39.2855 68 -39.2855 69 -39.2415 70 -39.2416 71 -39.2415 72 -39.2416 73 -39.3203 74 -39.3204 75 -39.3203 76 -39.3204 77 -39.0057 78 -39.0058 79 -39.0057 80 -39.0058 81 -39.1611 82 -39.1610 83 -39.1611 84 -39.1610 85 -39.2796 86 -39.2797 87 -39.2796 88 -39.2797 89 -39.1248 90 -39.1248 91 -39.1248 92 -39.1248 93 -39.1663 94 -39.1663 95 -39.1663 96 -39.1663 E-fermi : -1.3616 XC(G=0): -8.2271 alpha+bet : -6.6431 Fermi energy: -1.3616052723 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1938 2.00000 2 -24.1928 2.00000 3 -24.1918 2.00000 4 -24.1909 2.00000 5 -20.7542 2.00000 6 -20.7489 2.00000 7 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2779800 Edisp (eV): -5.65580 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 450.44516 450.44516 450.44516 Ewald -3602.29970 -3072.14976 -3689.11544 -0.00000 0.00000 1008.35379 Hartree 2620.83726 2855.70570 2644.57677 0.00000 -0.00002 415.25930 E(xc) -1474.75002 -1472.34192 -1475.40958 0.00018 0.00003 3.48215 Local -3505.38072 -4192.81716 -3481.51452 0.00222 0.00001 -1262.94449 n-local -850.98964 -853.81568 -853.08740 0.00036 0.00062 2.90483 augment 215.07999 210.14108 217.69555 -0.00168 -0.00007 -10.43166 Kinetic 6156.70680 6084.48289 6197.92869 -0.00043 0.00033 -157.97428 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.84825 -7.77693 -8.03424 0.00000 0.00000 0.16015 ------------------------------------------------------------------------------------- Total 1.80086 1.87340 3.48499 0.00000 0.00000 -1.19022 in kB 3.29146 3.42403 6.36956 0.00000 0.00000 -2.17539 external pressure = 4.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 876.60 direct lattice vectors reciprocal lattice vectors 10.072312432 0.000000000 -0.005445740 0.099290422 -0.138515968 0.015453522 5.036156216 3.609692138 -0.002722870 0.000000000 0.277031936 0.000000000 -3.752837606 0.000000000 24.112357022 0.000022425 0.000000000 0.041476001 length of vectors 10.072313904 6.196188681 24.402654595 0.171125897 0.277031936 0.041476008 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.194E-12 -.416E-12 -.320E-12 0.194E-14 -.116E-13 -.149E-13 0.852E-28 0.000E+00 0.000E+00 0.293E-13 -.328E-12 0.182E-11 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9.96475 3.22980 9.08554 0.399054 -0.287276 -0.493541 3.05218 0.37989 21.14444 0.399054 0.287276 -0.493541 1.39088 0.37989 15.01865 -0.399054 0.287276 0.493541 2.26513 0.67429 3.29042 -0.271902 0.440549 -0.027652 5.93076 0.67429 8.76032 0.271902 0.440549 0.027652 9.09050 2.93540 20.81377 0.271902 -0.440549 0.027652 5.42487 2.93540 15.34387 -0.271902 -0.440549 -0.027652 9.32476 3.17777 4.02318 0.430562 -0.033126 0.304040 8.94345 3.17777 8.02211 -0.430562 -0.033126 -0.304040 2.03088 0.43192 20.08101 -0.430562 0.033126 -0.304040 2.41218 0.43192 16.08208 0.430562 0.033126 0.304040 8.92429 3.53536 1.64575 0.339755 0.196761 -0.636486 9.34392 3.53536 10.39953 -0.339755 0.196761 0.636486 2.43134 0.07433 22.45844 -0.339755 -0.196761 0.636486 2.01172 0.07433 13.70465 0.339755 -0.196761 -0.636486 7.60464 1.91699 2.85904 -0.108272 -0.342407 -0.154608 10.66357 1.91699 9.18624 0.108272 -0.342407 0.154608 3.75099 1.69271 21.24514 0.108272 0.342407 0.154608 0.69207 1.69271 14.91795 -0.108272 0.342407 -0.154608 10.80898 1.56216 1.10847 -0.196711 0.156430 -0.246889 7.45922 1.56216 10.93682 0.196711 0.156430 0.246889 0.54665 2.04753 22.99572 0.196711 -0.156430 0.246889 3.89641 2.04753 13.16737 -0.196711 -0.156430 -0.246889 5.14256 2.37567 1.64362 -0.069816 0.177639 -0.101308 3.05333 2.37567 10.40711 0.069816 0.177639 0.101308 6.21307 1.23402 22.46057 0.069816 -0.177639 0.101308 8.30230 1.23402 13.69708 -0.069816 -0.177639 -0.101308 8.11932 0.35427 0.51990 -0.063962 -0.055791 -0.189277 0.07657 0.35427 11.53084 0.063962 -0.055791 0.189277 -1.79985 -0.35427 23.58701 0.063962 0.055791 0.189277 6.24290 -0.35427 12.57608 -0.063962 0.055791 -0.189277 7.83428 1.07296 6.72318 0.083362 0.220827 0.239308 10.43393 1.07296 5.32210 -0.083362 0.220827 -0.239308 3.52135 2.53674 17.38101 -0.083362 -0.220827 -0.239308 0.92170 2.53674 18.78208 0.083362 -0.220827 0.239308 2.82429 1.76976 6.79711 -0.201167 0.550896 -0.270438 5.37161 1.76976 5.25362 0.201167 0.550896 0.270438 8.53135 1.83993 17.30708 0.201167 -0.550896 0.270438 5.98402 1.83993 18.85057 -0.201167 -0.550896 -0.270438 12.99689 3.18771 4.35333 -0.083588 -0.281319 -0.088309 5.27131 3.18771 7.69196 0.083588 -0.281319 0.088309 -1.64126 0.42198 19.75086 0.083588 0.281319 0.088309 6.08432 0.42198 16.41223 -0.083588 0.281319 -0.088309 1.27263 1.32396 1.89972 0.097296 0.051338 0.291100 6.92326 1.32396 10.15101 -0.097296 0.051338 -0.291100 0.01068 2.28574 22.20991 -0.097296 -0.051338 -0.291100 4.43237 2.28574 13.95318 0.097296 -0.051338 0.291100 10.21553 2.32408 1.32358 0.069636 -0.086520 0.092338 8.05267 2.32408 10.72171 -0.069636 -0.086520 -0.092338 1.14010 1.28561 22.78061 -0.069636 0.086520 -0.092338 3.30296 1.28561 13.38248 0.069636 0.086520 0.092338 4.66575 1.51467 1.60172 -0.034575 -0.134634 0.047905 3.53014 1.51467 10.44901 0.034575 -0.134634 -0.047905 6.68988 2.09502 22.50246 0.034575 0.134634 -0.047905 7.82549 2.09502 13.65518 -0.034575 0.134634 0.047905 5.96198 2.24361 2.16572 0.139444 -0.187720 0.134229 2.23391 2.24361 9.88501 -0.139444 -0.187720 -0.134229 5.39365 1.36608 21.93846 -0.139444 0.187720 -0.134229 9.12172 1.36608 14.21918 0.139444 0.187720 0.134229 7.87302 0.98951 1.22005 -0.167216 0.121683 0.212155 0.32288 0.98951 10.83068 0.167216 0.121683 -0.212155 3.48261 2.62019 22.88414 0.167216 -0.121683 -0.212155 11.03276 2.62019 13.27351 -0.167216 -0.121683 0.212155 7.36373 0.20555 -0.08857 -0.040326 0.068164 0.044377 0.83216 0.20555 12.13930 0.040326 0.068164 -0.044377 7.74473 3.40414 0.08040 0.040326 -0.068164 -0.044377 10.52347 3.40414 11.96489 -0.040326 -0.068164 0.044377 7.21726 0.70077 7.40256 -0.014831 0.093876 0.047493 0.97863 0.70077 4.64817 0.014831 0.093876 -0.047493 4.13837 2.90892 16.70162 0.014831 -0.093876 -0.047493 10.37700 2.90892 19.45602 -0.014831 -0.093876 0.047493 8.27988 1.84687 7.18321 -0.160374 -0.159606 -0.069817 9.98833 1.84687 4.86208 0.160374 -0.159606 0.069817 3.07575 1.76282 16.92098 0.160374 0.159606 0.069817 1.36731 1.76282 19.24211 -0.160374 0.159606 -0.069817 3.17061 0.97170 7.23808 0.093867 -0.534754 0.307707 5.02528 0.97170 4.81265 -0.093867 -0.534754 -0.307707 8.18502 2.63799 16.86611 -0.093867 0.534754 -0.307707 6.33035 2.63799 19.29153 0.093867 0.534754 0.307707 1.92538 1.59275 6.44723 -0.026101 -0.144074 -0.031870 6.27051 1.59275 5.60351 0.026101 -0.144074 0.031870 -0.64206 2.01694 17.66241 0.026101 0.144074 0.031870 5.08512 2.01694 18.50068 -0.026101 0.144074 -0.031870 2.77090 2.35631 3.84724 0.013955 0.111913 -0.009360 5.42499 2.35631 8.20349 -0.013955 0.111913 0.009360 -1.48758 1.25338 20.26239 -0.013955 -0.111913 0.009360 5.93064 1.25338 15.90070 0.013955 -0.111913 -0.009360 7.86009 0.35667 3.76718 -0.000095 0.155206 -0.160264 0.33581 0.35667 8.28356 0.000095 0.155206 0.160264 3.49554 3.25302 20.33701 0.000095 -0.155206 0.160264 11.01982 3.25302 15.82063 -0.000095 -0.155206 -0.160264 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.3135160567 eV energy without entropy= -511.3135160567 energy(sigma->0) = -511.31351606 d Force = 0.3494891E-01[-0.140E-01, 0.839E-01] d Energy = 0.4350475E-01-0.856E-02 d Force = 0.1605615E+02[ 0.156E+02, 0.165E+02] d Ewald = 0.4848387E+02-0.324E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2577979E-01 (-0.1522355E+00) number of electron 320.0000020 magnetization augmentation part 24.5145004 magnetization free energy = -0.505683994508E+03 energy without entropy= -0.505683994508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.8930197E-02 (-0.4730431E-02) number of electron 320.0000020 magnetization augmentation part 24.5634607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 1.0911 free energy = -0.505675064311E+03 energy without entropy= -0.505675064311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.9247833E-03 (-0.4347305E-03) number of electron 320.0000020 magnetization augmentation part 24.5634607 magnetization free energy = -0.505674139528E+03 energy without entropy= -0.505674139528E+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 -39.0792 2 -39.0792 3 -39.3499 4 -39.3499 5 -95.6666 6 -95.6666 7 -95.6666 8 -95.6666 9 -75.3381 10 -75.3380 11 -75.3381 12 -75.3380 13 -75.2877 14 -75.2877 15 -75.2877 16 -75.2877 17 -75.3980 18 -75.3979 19 -75.3980 20 -75.3979 21 -75.2757 22 -75.2757 23 -75.2757 24 -75.2757 25 -75.5020 26 -75.5019 27 -75.5020 28 -75.5019 29 -75.3152 30 -75.3152 31 -75.3152 32 -75.3152 33 -75.6202 34 -75.6202 35 -75.6202 36 -75.6202 37 -75.8600 38 -75.8600 39 -75.8600 40 -75.8600 41 -75.6127 42 -75.6127 43 -75.6127 44 -75.6127 45 -75.6240 46 -75.6240 47 -75.6240 48 -75.6240 49 -39.1115 50 -39.1115 51 -39.1115 52 -39.1115 53 -39.0144 54 -39.0144 55 -39.0144 56 -39.0144 57 -38.8384 58 -38.8385 59 -38.8384 60 -38.8385 61 -38.9577 62 -38.9576 63 -38.9577 64 -38.9576 65 -39.2644 66 -39.2643 67 -39.2644 68 -39.2643 69 -39.2388 70 -39.2389 71 -39.2388 72 -39.2389 73 -39.2927 74 -39.2928 75 -39.2927 76 -39.2928 77 -38.9818 78 -38.9819 79 -38.9818 80 -38.9819 81 -39.1340 82 -39.1339 83 -39.1340 84 -39.1339 85 -39.2450 86 -39.2451 87 -39.2450 88 -39.2451 89 -39.1127 90 -39.1127 91 -39.1127 92 -39.1127 93 -39.1474 94 -39.1474 95 -39.1474 96 -39.1474 E-fermi : -1.3404 XC(G=0): -8.2371 alpha+bet : -6.6571 Fermi energy: -1.3404002619 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1815 2.00000 2 -24.1805 2.00000 3 -24.1795 2.00000 4 -24.1786 2.00000 5 -20.7339 2.00000 6 -20.7278 2.00000 7 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-8.4789 2.00000 59 -8.4101 2.00000 60 -8.3766 2.00000 61 -8.2203 2.00000 62 -8.1924 2.00000 63 -8.1699 2.00000 64 -8.1583 2.00000 65 -8.1242 2.00000 66 -8.1205 2.00000 67 -8.0613 2.00000 68 -8.0529 2.00000 69 -7.2339 2.00000 70 -7.2107 2.00000 71 -7.2033 2.00000 72 -7.1869 2.00000 73 -7.0642 2.00000 74 -7.0096 2.00000 75 -6.8953 2.00000 76 -6.8228 2.00000 77 -6.7079 2.00000 78 -6.7064 2.00000 79 -6.5892 2.00000 80 -6.5718 2.00000 81 -6.1609 2.00000 82 -6.1528 2.00000 83 -6.1396 2.00000 84 -6.1117 2.00000 85 -5.5745 2.00000 86 -5.5481 2.00000 87 -5.4045 2.00000 88 -5.3755 2.00000 89 -5.2573 2.00000 90 -5.2457 2.00000 91 -5.0403 2.00000 92 -4.9801 2.00000 93 -4.9610 2.00000 94 -4.9279 2.00000 95 -4.8816 2.00000 96 -4.8191 2.00000 97 -4.7695 2.00000 98 -4.7689 2.00000 99 -4.7036 2.00000 100 -4.6001 2.00000 101 -4.5847 2.00000 102 -4.5529 2.00000 103 -4.4673 2.00000 104 -4.4374 2.00000 105 -3.9026 2.00000 106 -3.8983 2.00000 107 -3.8634 2.00000 108 -3.8567 2.00000 109 -3.8446 2.00000 110 -3.8306 2.00000 111 -3.8034 2.00000 112 -3.7727 2.00000 113 -3.7008 2.00000 114 -3.6854 2.00000 115 -3.6267 2.00000 116 -3.5651 2.00000 117 -3.4887 2.00000 118 -3.4729 2.00000 119 -3.4727 2.00000 120 -3.4645 2.00000 121 -3.4417 2.00000 122 -3.4349 2.00000 123 -3.4295 2.00000 124 -3.4257 2.00000 125 -3.3070 2.00000 126 -3.2945 2.00000 127 -3.2019 2.00000 128 -3.1989 2.00000 129 -3.0293 2.00000 130 -3.0269 2.00000 131 -2.6080 2.00000 132 -2.5924 2.00000 133 -2.5791 2.00000 134 -2.5771 2.00000 135 -2.5675 2.00000 136 -2.5661 2.00000 137 -2.4286 2.00000 138 -2.3993 2.00000 139 -2.3485 2.00000 140 -2.3479 2.00000 141 -2.3469 2.00000 142 -2.2807 2.00000 143 -2.2585 2.00000 144 -2.2264 2.00000 145 -2.0785 2.00000 146 -2.0566 2.00000 147 -1.9514 2.00000 148 -1.9272 2.00000 149 -1.7540 2.00000 150 -1.7505 2.00000 151 -1.7466 2.00000 152 -1.7462 2.00000 153 -1.7151 2.00000 154 -1.6988 2.00000 155 -1.6982 2.00000 156 -1.6908 2.00000 157 -1.6713 2.00000 158 -1.6395 2.00000 159 -1.6165 2.00000 160 -1.5852 2.00000 161 3.7126 0.00000 162 4.1452 0.00000 163 4.1792 0.00000 164 5.0709 0.00000 165 5.4517 0.00000 166 6.2171 0.00000 167 6.6438 0.00000 168 6.7895 0.00000 169 6.8620 0.00000 170 7.0057 0.00000 171 7.0250 0.00000 172 7.1546 0.00000 173 7.1629 0.00000 174 7.2222 0.00000 175 7.3516 0.00000 176 7.3576 0.00000 177 7.4456 0.00000 178 7.5258 0.00000 179 7.5855 0.00000 180 7.7085 0.00000 181 7.7706 0.00000 182 7.8479 0.00000 183 7.9333 0.00000 184 7.9773 0.00000 185 7.9891 0.00000 186 8.0499 0.00000 187 8.0500 0.00000 188 8.2179 0.00000 189 8.3585 0.00000 190 8.3654 0.00000 191 8.4532 0.00000 192 8.4838 0.00000 193 8.5302 0.00000 194 8.5662 0.00000 195 8.7222 0.00000 196 8.8000 0.00000 197 8.8782 0.00000 198 8.9303 0.00000 199 8.9697 0.00000 200 9.0302 0.00000 201 9.0778 0.00000 202 9.1406 0.00000 203 9.1897 0.00000 204 9.2457 0.00000 205 9.2853 0.00000 206 9.3906 0.00000 207 9.4095 0.00000 208 9.4967 0.00000 209 9.5811 0.00000 210 9.5907 0.00000 211 9.6250 0.00000 212 9.6294 0.00000 213 9.9024 0.00000 214 9.9977 0.00000 215 10.0530 0.00000 216 10.0793 0.00000 217 10.0957 0.00000 218 10.2249 0.00000 219 10.2390 0.00000 220 10.2839 0.00000 221 10.3367 0.00000 222 10.3529 0.00000 223 10.4626 0.00000 224 10.4928 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1769 2.00000 2 -24.1762 2.00000 3 -24.1755 2.00000 4 -24.1744 2.00000 5 -20.6891 2.00000 6 -20.6876 2.00000 7 -20.5426 2.00000 8 -20.5205 2.00000 9 -20.4835 2.00000 10 -20.4669 2.00000 11 -20.3887 2.00000 12 -20.3689 2.00000 13 -20.3569 2.00000 14 -20.3243 2.00000 15 -20.3126 2.00000 16 -20.2827 2.00000 17 -20.2695 2.00000 18 -20.2576 2.00000 19 -20.2536 2.00000 20 -20.2288 2.00000 21 -20.2173 2.00000 22 -20.2037 2.00000 23 -20.1733 2.00000 24 -20.1637 2.00000 25 -20.1353 2.00000 26 -20.1005 2.00000 27 -20.0886 2.00000 28 -20.0454 2.00000 29 -19.8707 2.00000 30 -19.8595 2.00000 31 -19.8505 2.00000 32 -19.8288 2.00000 33 -19.8175 2.00000 34 -19.8052 2.00000 35 -19.7880 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.3440786765 eV energy without entropy= -511.3440786765 energy(sigma->0) = -511.34407868 d Force = 0.3392181E-01[ 0.324E-01, 0.354E-01] d Energy = 0.3056262E-01 0.336E-02 d Force = 0.1139768E+02[ 0.114E+02, 0.114E+02] d Ewald = 0.1759643E+02-0.620E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030563 1 .order -0.030192 -0.031752 -0.028632 (g-gl).g = 0.722E+00 g.g = 0.674E+00 gl.gl = 0.233E+00 g(Force) = 0.663E+00 g(Stress)= 0.109E-01 ortho =-0.411E-01 gamma = 3.10460 trial = 0.05814 opt step = 0.23255 (harmonic = 0.59178) maximal distance =0.01391042 next E = -511.475117 (d E = -0.16160) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1173678E+00 (-0.1365239E+01) number of electron 320.0000012 magnetization augmentation part 24.4026283 magnetization free energy = -0.505792432123E+03 energy without entropy= -0.505792432123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.8152973E-01 (-0.4300843E-01) number of electron 320.0000012 magnetization augmentation part 24.5492757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 1.0971 free energy = -0.505710902391E+03 energy without entropy= -0.505710902391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8486828E-02 (-0.3959757E-02) number of electron 320.0000012 magnetization augmentation part 24.5756466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 1.1875 1.1875 free energy = -0.505702415563E+03 energy without entropy= -0.505702415563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.9360634E-03 (-0.4389523E-03) number of electron 320.0000012 magnetization augmentation part 24.5756466 magnetization free energy = -0.505701479500E+03 energy without entropy= -0.505701479500E+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 -39.0355 2 -39.0354 3 -39.3091 4 -39.3091 5 -95.6879 6 -95.6879 7 -95.6879 8 -95.6879 9 -75.3427 10 -75.3427 11 -75.3427 12 -75.3427 13 -75.3069 14 -75.3069 15 -75.3069 16 -75.3069 17 -75.3783 18 -75.3783 19 -75.3783 20 -75.3783 21 -75.3027 22 -75.3027 23 -75.3027 24 -75.3027 25 -75.4380 26 -75.4380 27 -75.4380 28 -75.4380 29 -75.2540 30 -75.2540 31 -75.2540 32 -75.2540 33 -75.5530 34 -75.5530 35 -75.5530 36 -75.5530 37 -75.7851 38 -75.7850 39 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0.072157 -0.490138 0.265133 5.00615 0.96369 4.78252 -0.072157 -0.490138 -0.265133 8.13612 2.63225 16.80227 -0.072157 0.490138 -0.265133 6.27834 2.63225 19.24486 0.072157 0.490138 0.265133 1.90394 1.57895 6.42429 0.001709 -0.125991 -0.033651 6.25058 1.57895 5.58334 -0.001709 -0.125991 0.033651 -0.66857 2.01700 17.62732 -0.001709 0.125991 0.033651 5.03391 2.01700 18.44403 0.001709 0.125991 -0.033651 2.75655 2.34604 3.82106 0.002622 0.036646 -0.016917 5.39798 2.34604 8.18657 -0.002622 0.036646 0.016917 -1.52118 1.24990 20.23055 -0.002622 -0.036646 0.016917 5.88651 1.24990 15.84080 0.002622 -0.036646 -0.016917 7.83720 0.35684 3.73526 -0.000306 0.130229 -0.116150 0.31732 0.35684 8.27237 0.000306 0.130229 0.116150 3.44729 3.23911 20.29212 0.000306 -0.130229 0.116150 10.96717 3.23911 15.75500 -0.000306 -0.130229 -0.116150 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4140434103 eV energy without entropy= -511.4140434103 energy(sigma->0) = -511.41404341 d Force = 0.8340253E-01[ 0.697E-01, 0.971E-01] d Energy = 0.6996473E-01 0.134E-01 d Force = 0.3378308E+02[ 0.335E+02, 0.341E+02] d Ewald = 0.5249670E+02-0.187E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3101444E+00 (-0.5457341E+01) number of electron 320.0000002 magnetization augmentation part 24.2326590 magnetization free energy = -0.506012559925E+03 energy without entropy= -0.506012559925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3199674E+00 (-0.1773242E+00) number of electron 320.0000003 magnetization augmentation part 24.5274939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0844 1.0844 free energy = -0.505692592514E+03 energy without entropy= -0.505692592514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3256595E-01 (-0.1516010E-01) number of electron 320.0000003 magnetization augmentation part 24.5747882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 1.1894 1.1894 free energy = -0.505660026565E+03 energy without entropy= -0.505660026565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3770164E-02 (-0.1773672E-02) number of electron 320.0000003 magnetization augmentation part 24.5405172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 1.7989 0.9426 0.9426 free energy = -0.505656256400E+03 energy without entropy= -0.505656256400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5075995E-03 (-0.3198010E-03) number of electron 320.0000003 magnetization augmentation part 24.5405172 magnetization free energy = -0.505655748801E+03 energy without entropy= -0.505655748801E+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 -38.9417 2 -38.9417 3 -39.2350 4 -39.2350 5 -95.7254 6 -95.7254 7 -95.7254 8 -95.7254 9 -75.3655 10 -75.3655 11 -75.3655 12 -75.3655 13 -75.3577 14 -75.3577 15 -75.3577 16 -75.3577 17 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----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 -1.92186 -0.00000 11.99539 0.000000 -0.000000 0.000000 4.04624 3.13425 5.97149 0.000000 0.214452 0.000000 7.13154 0.44108 17.94067 -0.000000 -0.214452 0.000000 8.24393 3.19762 2.90805 -0.221811 0.063053 0.015266 9.86287 3.19762 8.98253 0.221811 0.063053 -0.015266 2.93385 0.37770 21.00412 0.221811 -0.063053 -0.015266 1.31491 0.37770 14.92964 -0.221811 -0.063053 0.015266 2.23592 0.68046 3.26537 -0.131090 0.217219 -0.165716 5.85655 0.68046 8.67761 0.131090 0.217219 0.165716 8.94186 2.89486 20.64679 0.131090 -0.217219 0.165716 5.32123 2.89486 15.23456 -0.131090 -0.217219 -0.165716 9.25660 3.14372 3.98113 0.294775 -0.042465 0.028784 8.85021 3.14372 7.90945 -0.294775 -0.042465 -0.028784 1.92118 0.43161 19.93104 -0.294775 0.042465 -0.028784 2.32757 0.43161 16.00272 0.294775 0.042465 0.028784 8.87343 3.51339 1.58154 0.012572 -0.017649 0.116145 9.23337 3.51339 10.30904 -0.012572 -0.017649 -0.116145 2.30435 0.06193 22.33062 -0.012572 0.017649 -0.116145 1.94441 0.06193 13.60313 0.012572 0.017649 0.116145 7.54488 1.88821 2.79538 -0.042196 -0.308332 -0.106978 10.56192 1.88821 9.09519 0.042196 -0.308332 0.106978 3.63290 1.68711 21.11678 0.042196 0.308332 0.106978 0.61586 1.68711 14.81697 -0.042196 0.308332 -0.106978 10.74603 1.56953 1.05855 0.014388 -0.100088 -0.155587 7.36078 1.56953 10.83202 -0.014388 -0.100088 0.155587 0.43175 2.00580 22.85361 -0.014388 0.100088 0.155587 3.81700 2.00580 13.08014 0.014388 0.100088 -0.155587 5.11003 2.34219 1.61780 0.014338 0.282923 -0.050568 2.98244 2.34219 10.32518 -0.014338 0.282923 0.050568 6.06775 1.23313 22.29437 -0.014338 -0.282923 0.050568 8.19534 1.23313 13.58698 0.014338 -0.282923 -0.050568 8.05394 0.36610 0.47689 0.080786 0.202261 0.249905 0.03853 0.36610 11.46609 -0.080786 0.202261 -0.249905 -1.88333 -0.36610 23.46147 -0.080786 -0.202261 -0.249905 6.13208 -0.36610 12.47228 0.080786 -0.202261 0.249905 7.72542 1.08878 6.65918 0.231028 -0.042573 0.238264 10.38138 1.08878 5.23140 -0.231028 -0.042573 -0.238264 3.45236 2.48654 17.25299 -0.231028 0.042573 -0.238264 0.79639 2.48654 18.68076 0.231028 0.042573 0.238264 2.76970 1.74467 6.74774 -0.256572 0.454810 -0.203900 5.32277 1.74467 5.19524 0.256572 0.454810 0.203900 8.40808 1.83065 17.16442 0.256572 -0.454810 0.203900 5.85500 1.83065 18.71692 -0.256572 -0.454810 -0.203900 12.88041 3.15183 4.25667 -0.008285 0.037547 -0.103096 5.22640 3.15183 7.63390 0.008285 0.037547 0.103096 -1.70263 0.42349 19.65549 0.008285 -0.037547 0.103096 5.95138 0.42349 16.27826 -0.008285 -0.037547 -0.103096 1.26275 1.31476 1.90216 -0.049499 0.144761 0.096988 6.82972 1.31476 10.04082 0.049499 0.144761 -0.096988 -0.09930 2.26056 22.06241 0.049499 -0.144761 -0.096988 4.34805 2.26056 13.87134 -0.049499 -0.144761 0.096988 10.13136 2.30896 1.28004 0.029299 0.037229 0.119930 7.97545 2.30896 10.61053 -0.029299 0.037229 -0.119930 1.04642 1.26636 22.63212 -0.029299 -0.037229 -0.119930 3.20233 1.26636 13.30163 0.029299 -0.037229 0.119930 4.61917 1.48914 1.57556 -0.035277 -0.167717 0.027034 3.47331 1.48914 10.36742 0.035277 -0.167717 -0.027034 6.55861 2.08618 22.33660 0.035277 0.167717 -0.027034 7.70447 2.08618 13.54474 -0.035277 0.167717 0.027034 5.93080 2.19750 2.13911 0.016391 -0.159569 0.054356 2.16167 2.19750 9.80387 -0.016391 -0.159569 -0.054356 5.24698 1.37782 21.77306 -0.016391 0.159569 -0.054356 9.01611 1.37782 14.10829 0.016391 0.159569 0.054356 7.78729 0.98498 1.19570 0.024928 -0.109537 -0.055394 0.30518 0.98498 10.74728 -0.024928 -0.109537 0.055394 3.39049 2.59034 22.71647 -0.024928 0.109537 0.055394 10.87260 2.59034 13.16488 0.024928 0.109537 -0.055394 7.29890 0.22024 -0.12247 -0.246842 -0.035550 -0.176906 0.79357 0.22024 12.06545 0.246842 -0.035550 0.176906 7.72260 3.35509 0.04386 0.246842 0.035550 0.176906 10.38421 3.35509 11.84672 -0.246842 0.035550 -0.176906 7.13080 0.71282 7.35915 -0.001093 0.067294 -0.092041 0.96167 0.71282 4.58383 0.001093 0.067294 0.092041 4.04698 2.86251 16.55301 0.001093 -0.067294 0.092041 10.21610 2.86251 19.32833 -0.001093 -0.067294 -0.092041 8.20135 1.84026 7.12837 -0.207914 -0.090782 -0.166820 9.90546 1.84026 4.76220 0.207914 -0.090782 0.166820 2.97643 1.73506 16.78379 0.207914 0.090782 0.166820 1.27232 1.73506 19.14996 -0.207914 0.090782 -0.166820 3.11498 0.95172 7.20560 0.034165 -0.413955 0.193880 4.97750 0.95172 4.73738 -0.034165 -0.413955 -0.193880 8.06280 2.62360 16.70656 -0.034165 0.413955 -0.193880 6.20028 2.62360 19.17479 0.034165 0.413955 0.193880 1.87183 1.55832 6.38993 0.044572 -0.097025 -0.038440 6.22064 1.55832 5.55305 -0.044572 -0.097025 0.038440 -0.70839 2.01701 17.57464 -0.044572 0.097025 0.038440 4.95714 2.01701 18.35911 0.044572 0.097025 -0.038440 2.73508 2.33065 3.78186 -0.011240 -0.060905 -0.020207 5.35740 2.33065 8.16112 0.011240 -0.060905 0.020207 -1.57163 1.24467 20.18271 0.011240 0.060905 0.020207 5.82038 1.24467 15.75104 -0.011240 0.060905 -0.020207 7.80290 0.35706 3.68742 -0.003151 0.076958 -0.037737 0.28957 0.35706 8.25556 0.003151 0.076958 0.037737 3.37488 3.21826 20.22475 0.003151 -0.076958 0.037737 10.88821 3.21826 15.65660 -0.003151 -0.076958 -0.037737 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4543812228 eV energy without entropy= -511.4543812228 energy(sigma->0) = -511.45438122 d Force = 0.8212789E-01[ 0.250E-01, 0.139E+00] d Energy = 0.4033781E-01 0.418E-01 d Force = 0.6578659E+02[ 0.647E+02, 0.669E+02] d Ewald = 0.1037028E+03-0.379E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3295717E-01 (-0.2303483E+00) number of electron 320.0000005 magnetization augmentation part 24.6077008 magnetization free energy = -0.505689213568E+03 energy without entropy= -0.505689213568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1140328E-01 (-0.6682801E-02) number of electron 320.0000005 magnetization augmentation part 24.5531419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 1.1069 free energy = -0.505677810292E+03 energy without entropy= -0.505677810292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1343513E-02 (-0.6340935E-03) number of electron 320.0000005 magnetization augmentation part 24.5416392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 1.1513 free energy = -0.505676466779E+03 energy without entropy= -0.505676466779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1282476E-03 (-0.5781529E-04) number of electron 320.0000005 magnetization augmentation part 24.5416392 magnetization free energy = -0.505676338531E+03 energy without entropy= -0.505676338531E+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 -38.9660 2 -38.9660 3 -39.2563 4 -39.2563 5 -95.7123 6 -95.7123 7 -95.7123 8 -95.7123 9 -75.3615 10 -75.3615 11 -75.3615 12 -75.3615 13 -75.3451 14 -75.3451 15 -75.3451 16 -75.3451 17 -75.3660 18 -75.3660 19 -75.3660 20 -75.3660 21 -75.3519 22 -75.3519 23 -75.3519 24 -75.3519 25 -75.3489 26 -75.3489 27 -75.3489 28 -75.3489 29 -75.1724 30 -75.1724 31 -75.1724 32 -75.1724 33 -75.4555 34 -75.4555 35 -75.4555 36 -75.4555 37 -75.6829 38 -75.6829 39 -75.6829 40 -75.6829 41 -75.4229 42 -75.4229 43 -75.4229 44 -75.4229 45 -75.5010 46 -75.5010 47 -75.5010 48 -75.5010 49 -38.9324 50 -38.9324 51 -38.9324 52 -38.9324 53 -38.9021 54 -38.9021 55 -38.9021 56 -38.9021 57 -38.6998 58 -38.6999 59 -38.6998 60 -38.6999 61 -38.8256 62 -38.8255 63 -38.8256 64 -38.8255 65 -39.0539 66 -39.0538 67 -39.0539 68 -39.0538 69 -39.1338 70 -39.1337 71 -39.1338 72 -39.1337 73 -39.1284 74 -39.1284 75 -39.1284 76 -39.1284 77 -38.8128 78 -38.8129 79 -38.8128 80 -38.8129 81 -38.9429 82 -38.9428 83 -38.9429 84 -38.9428 85 -39.0019 86 -39.0019 87 -39.0019 88 -39.0019 89 -39.0274 90 -39.0275 91 -39.0274 92 -39.0275 93 -39.0210 94 -39.0209 95 -39.0210 96 -39.0209 E-fermi : -1.3276 XC(G=0): -8.3156 alpha+bet : -6.7673 Fermi energy: -1.3275519726 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1686 2.00000 2 -24.1675 2.00000 3 -24.1665 2.00000 4 -24.1654 2.00000 5 -20.6039 2.00000 6 -20.5900 2.00000 7 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-1.5649 2.00000 161 3.8461 0.00000 162 4.2927 0.00000 163 4.3123 0.00000 164 5.1877 0.00000 165 5.6783 0.00000 166 6.3697 0.00000 167 6.8241 0.00000 168 6.8345 0.00000 169 6.9108 0.00000 170 7.0280 0.00000 171 7.0998 0.00000 172 7.2024 0.00000 173 7.2157 0.00000 174 7.2307 0.00000 175 7.3546 0.00000 176 7.3741 0.00000 177 7.4590 0.00000 178 7.5454 0.00000 179 7.6198 0.00000 180 7.8090 0.00000 181 7.8443 0.00000 182 7.9161 0.00000 183 8.0081 0.00000 184 8.0355 0.00000 185 8.0971 0.00000 186 8.1351 0.00000 187 8.1848 0.00000 188 8.3187 0.00000 189 8.4294 0.00000 190 8.4805 0.00000 191 8.5490 0.00000 192 8.6117 0.00000 193 8.6196 0.00000 194 8.6718 0.00000 195 8.9207 0.00000 196 8.9646 0.00000 197 9.0194 0.00000 198 9.1152 0.00000 199 9.1317 0.00000 200 9.1379 0.00000 201 9.1563 0.00000 202 9.2959 0.00000 203 9.3154 0.00000 204 9.4569 0.00000 205 9.4716 0.00000 206 9.5423 0.00000 207 9.5867 0.00000 208 9.6365 0.00000 209 9.7107 0.00000 210 9.7309 0.00000 211 9.7402 0.00000 212 9.7667 0.00000 213 10.1533 0.00000 214 10.1670 0.00000 215 10.2235 0.00000 216 10.2687 0.00000 217 10.2715 0.00000 218 10.4039 0.00000 219 10.4147 0.00000 220 10.5440 0.00000 221 10.5629 0.00000 222 10.5661 0.00000 223 10.6718 0.00000 224 10.7056 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1634 2.00000 2 -24.1627 2.00000 3 -24.1618 2.00000 4 -24.1607 2.00000 5 -20.5616 2.00000 6 -20.5586 2.00000 7 -20.4466 2.00000 8 -20.4118 2.00000 9 -20.3863 2.00000 10 -20.3521 2.00000 11 -20.2953 2.00000 12 -20.2852 2.00000 13 -20.2652 2.00000 14 -20.2235 2.00000 15 -20.1975 2.00000 16 -20.1714 2.00000 17 -20.1579 2.00000 18 -20.1470 2.00000 19 -20.1289 2.00000 20 -20.1031 2.00000 21 -20.0943 2.00000 22 -20.0930 2.00000 23 -20.0690 2.00000 24 -20.0113 2.00000 25 -19.9899 2.00000 26 -19.9768 2.00000 27 -19.9676 2.00000 28 -19.9328 2.00000 29 -19.8203 2.00000 30 -19.8041 2.00000 31 -19.8005 2.00000 32 -19.7902 2.00000 33 -19.7602 2.00000 34 -19.7470 2.00000 35 -19.7316 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0.003859 -0.086204 0.054305 10.90451 3.22256 15.67692 -0.003859 -0.086204 -0.054305 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4571183553 eV energy without entropy= -511.4571183553 energy(sigma->0) = -511.45711836 d Force =-0.7990100E-02[-0.108E-01,-0.521E-02] d Energy = 0.2737133E-02-0.107E-01 d Force =-0.1347787E+02[-0.135E+02,-0.134E+02] d Ewald =-0.2131517E+02 0.784E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3890514E-01 (-0.1181382E+00) number of electron 320.0000000 magnetization augmentation part 24.5366644 magnetization free energy = -0.505715371915E+03 energy without entropy= -0.505715371915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2071071E-02 (-0.3148229E-02) number of electron 320.0000000 magnetization augmentation part 24.5311430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1631 1.1631 free energy = -0.505717442987E+03 energy without entropy= -0.505717442987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.4833830E-03 (-0.1431174E-03) number of electron 320.0000000 magnetization augmentation part 24.5311430 magnetization free energy = -0.505716959604E+03 energy without entropy= -0.505716959604E+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 -38.9642 2 -38.9642 3 -39.2570 4 -39.2570 5 -95.7250 6 -95.7250 7 -95.7250 8 -95.7250 9 -75.3824 10 -75.3824 11 -75.3824 12 -75.3824 13 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----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 -1.91505 -0.00000 12.00322 0.000000 -0.000000 0.000000 4.05396 3.14231 5.97892 0.000000 0.188905 0.000000 7.15039 0.43854 17.95946 -0.000000 -0.188905 0.000000 8.25115 3.20290 2.91613 -0.158701 -0.019741 0.092524 9.87974 3.20290 8.99634 0.158701 -0.019741 -0.092524 2.95320 0.37795 21.02225 0.158701 0.019741 -0.092524 1.32461 0.37795 14.94204 -0.158701 0.019741 0.092524 2.23922 0.68179 3.26784 -0.113584 0.186043 -0.138983 5.86870 0.68179 8.69001 0.113584 0.186043 0.138983 8.96513 2.89905 20.67054 0.113584 -0.186043 0.138983 5.33565 2.89905 15.24837 -0.113584 -0.186043 -0.138983 9.26913 3.14871 3.98825 0.197155 -0.019117 -0.010670 8.86176 3.14871 7.92422 -0.197155 -0.019117 0.010670 1.93522 0.43213 19.95013 -0.197155 0.019117 0.010670 2.34259 0.43213 16.01416 0.197155 0.019117 -0.010670 8.88163 3.51752 1.59075 0.025068 0.004881 0.054853 9.24925 3.51752 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0.027830 7.74210 1.08734 6.67011 0.167630 -0.069130 0.151665 10.38878 1.08734 5.24237 -0.167630 -0.069130 -0.151665 3.46224 2.49350 17.26828 -0.167630 0.069130 -0.151665 0.81557 2.49350 18.69602 0.167630 0.069130 0.151665 2.77587 1.75171 6.75302 -0.094136 0.191413 -0.030387 5.33205 1.75171 5.20482 0.094136 0.191413 0.030387 8.42848 1.82913 17.18536 0.094136 -0.191413 0.030387 5.87230 1.82913 18.73356 -0.094136 -0.191413 -0.030387 12.89693 3.15734 4.26960 -0.020626 0.011443 -0.105395 5.23395 3.15734 7.64288 0.020626 0.011443 0.105395 -1.69258 0.42350 19.66879 0.020626 -0.011443 0.105395 5.97039 0.42350 16.29551 -0.020626 -0.011443 -0.105395 1.26420 1.31735 1.90307 -0.059493 0.138649 0.062548 6.84371 1.31735 10.05478 0.059493 0.138649 -0.062548 -0.08283 2.26349 22.08069 0.059493 -0.138649 -0.062548 4.36063 2.26349 13.88360 -0.059493 -0.138649 0.062548 10.14357 2.31185 1.28762 0.051328 -0.005646 0.096245 7.98731 2.31185 10.62486 -0.051328 -0.005646 -0.096245 1.06077 1.26899 22.65077 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0.71220 4.59249 0.014384 0.061359 0.051088 4.06097 2.86865 16.57303 0.014384 -0.061359 0.051088 10.23981 2.86865 19.34589 -0.014384 -0.061359 -0.051088 8.21170 1.84110 7.13553 -0.156892 -0.028613 -0.103268 9.91918 1.84110 4.77695 0.156892 -0.028613 0.103268 2.99265 1.73974 16.80286 0.156892 0.028613 0.103268 1.28516 1.73974 19.16144 -0.156892 0.028613 -0.103268 3.12348 0.95140 7.21195 -0.052387 -0.168967 0.065887 4.98444 0.95140 4.74590 0.052387 -0.168967 -0.065887 8.08087 2.62944 16.72644 0.052387 0.168967 -0.065887 6.21991 2.62944 19.19248 -0.052387 0.168967 0.065887 1.87971 1.56228 6.39720 -0.011721 -0.098210 -0.062922 6.22821 1.56228 5.56065 0.011721 -0.098210 0.062922 -0.69833 2.01857 17.58656 0.011721 0.098210 0.062922 4.97614 2.01857 18.37773 -0.011721 0.098210 -0.062922 2.74029 2.33435 3.79016 -0.007329 -0.023727 -0.017333 5.36763 2.33435 8.16769 0.007329 -0.023727 0.017333 -1.55891 1.24649 20.19360 0.007329 0.023727 0.017333 5.83672 1.24649 15.77069 -0.007329 0.023727 -0.017333 7.81157 0.35778 3.69791 -0.002087 0.062415 -0.045294 0.29634 0.35778 8.25994 0.002087 0.062415 0.045294 3.39278 3.22306 20.24048 0.002087 -0.062415 0.045294 10.90800 3.22306 15.67844 -0.002087 -0.062415 -0.045294 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4935568278 eV energy without entropy= -511.4935568278 energy(sigma->0) = -511.49355683 d Force = 0.3446560E-01[ 0.240E-01, 0.449E-01] d Energy = 0.3643847E-01-0.197E-02 d Force = 0.8973200E+01[ 0.892E+01, 0.902E+01] d Ewald = 0.7419412E+01 0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036438 1 .order -0.036573 -0.047710 -0.025436 (g-gl).g = 0.142E-01 g.g = 0.322E+00 gl.gl = 0.674E+00 g(Force) = 0.300E+00 g(Stress)= 0.220E-01 ortho =-0.443E-02 gamma = 0.02111 trial = 0.14838 opt step = 0.31782 (harmonic = 0.31782) maximal distance =0.00710195 next E = -511.508214 (d E = -0.05110) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1702170E-01 (-0.1517396E+00) number of electron 319.9999994 magnetization augmentation part 24.5160924 magnetization free energy = -0.505734464689E+03 energy without entropy= -0.505734464689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2501890E-02 (-0.3841231E-02) number of electron 319.9999994 magnetization augmentation part 24.5097850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 1.2473 free energy = -0.505736966579E+03 energy without entropy= -0.505736966579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.5917362E-03 (-0.1985057E-03) number of electron 319.9999994 magnetization augmentation part 24.5097850 magnetization free energy = -0.505736374843E+03 energy without entropy= -0.505736374843E+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 -38.9595 2 -38.9595 3 -39.2583 4 -39.2583 5 -95.7441 6 -95.7441 7 -95.7441 8 -95.7441 9 -75.4093 10 -75.4093 11 -75.4093 12 -75.4093 13 -75.3544 14 -75.3544 15 -75.3544 16 -75.3544 17 -75.3748 18 -75.3748 19 -75.3748 20 -75.3748 21 -75.3762 22 -75.3762 23 -75.3762 24 -75.3762 25 -75.3403 26 -75.3403 27 -75.3403 28 -75.3403 29 -75.1574 30 -75.1574 31 -75.1574 32 -75.1574 33 -75.4409 34 -75.4409 35 -75.4409 36 -75.4409 37 -75.6884 38 -75.6884 39 -75.6884 40 -75.6884 41 -75.4037 42 -75.4037 43 -75.4037 44 -75.4037 45 -75.4908 46 -75.4908 47 -75.4908 48 -75.4908 49 -38.8959 50 -38.8958 51 -38.8959 52 -38.8958 53 -38.8747 54 -38.8747 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-.469E+02 0.428E+02 -.608E+00 0.643E+01 -.466E+01 0.888E-03 0.550E-03 -.373E-02 0.630E+01 0.405E+02 0.381E+02 -.692E+01 -.469E+02 -.428E+02 0.608E+00 0.643E+01 0.466E+01 -.888E-03 0.550E-03 0.373E-02 ----------------------------------------------------------------------------------------------- 0.728E-10 0.542E-10 -.158E-10 0.274E-12 -.206E-12 0.192E-12 0.205E-13 0.000E+00 0.444E-14 -.159E-10 -.936E-11 -.238E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 -1.91371 -0.00000 12.00357 0.000000 0.000000 -0.000000 4.05546 3.14506 5.97979 -0.000000 0.182505 -0.000000 7.15406 0.43723 17.96137 0.000000 -0.182505 -0.000000 8.25096 3.20437 2.91805 -0.064327 -0.068709 0.109197 9.88458 3.20437 8.99754 0.064327 -0.068709 -0.109197 2.95856 0.37792 21.02311 0.064327 0.068709 -0.109197 1.32494 0.37792 14.94362 -0.064327 0.068709 0.109197 2.23884 0.68419 3.26711 -0.074234 0.113010 -0.126745 5.87208 0.68419 8.69247 0.074234 0.113010 0.126745 8.97068 2.89810 20.67405 0.074234 -0.113010 0.126745 5.33745 2.89810 15.24869 -0.074234 -0.113010 -0.126745 9.27379 3.14959 3.99044 0.064073 0.008916 -0.100570 8.86176 3.14959 7.92515 -0.064073 0.008916 0.100570 1.93573 0.43269 19.95072 -0.064073 -0.008916 0.100570 2.34776 0.43269 16.01601 0.064073 -0.008916 -0.100570 8.88380 3.51912 1.59219 -0.005551 -0.002602 0.090173 9.25174 3.51912 10.32341 0.005551 -0.002602 -0.090173 2.32572 0.06317 22.34897 0.005551 0.002602 -0.090173 1.95778 0.06317 13.61775 -0.005551 0.002602 0.090173 7.55455 1.88821 2.80353 0.022872 -0.073042 -0.051382 10.58099 1.88821 9.11207 -0.022872 -0.073042 0.051382 3.65497 1.69408 21.13763 -0.022872 0.073042 0.051382 0.62853 1.69408 14.82909 0.022872 0.073042 -0.051382 10.75735 1.56912 1.06518 0.015787 -0.007317 -0.001333 7.37819 1.56912 10.85041 -0.015787 -0.007317 0.001333 0.45217 2.01317 22.87598 -0.015787 0.007317 0.001333 3.83133 2.01317 13.09075 0.015787 0.007317 -0.001333 5.11621 2.35205 1.62175 -0.025245 -0.034784 0.030245 2.99471 2.35205 10.33783 0.025245 -0.034784 -0.030245 6.09331 1.23024 22.31940 0.025245 0.034784 -0.030245 8.21481 1.23024 13.60333 -0.025245 0.034784 0.030245 8.06545 0.36776 0.48732 -0.150259 -0.011474 -0.165308 0.04547 0.36776 11.47226 0.150259 -0.011474 0.165308 -1.86824 -0.36776 23.47583 0.150259 0.011474 0.165308 6.15174 -0.36776 12.49089 -0.150259 0.011474 -0.165308 7.74576 1.08793 6.67353 0.130112 -0.147057 0.058569 10.38978 1.08793 5.24206 -0.130112 -0.147057 -0.058569 3.46376 2.49435 17.26763 -0.130112 0.147057 -0.058569 0.81974 2.49435 18.69910 0.130112 0.147057 0.058569 2.77519 1.75620 6.75207 0.079920 -0.114407 0.168525 5.33573 1.75620 5.20751 -0.079920 -0.114407 -0.168525 8.43433 1.82608 17.18909 -0.079920 0.114407 -0.168525 5.87379 1.82608 18.73365 0.079920 0.114407 0.168525 12.89932 3.15857 4.27068 -0.017771 0.026439 -0.109372 5.23622 3.15857 7.64491 0.017771 0.026439 0.109372 -1.68980 0.42372 19.67048 0.017771 -0.026439 0.109372 5.97330 0.42372 16.29625 -0.017771 -0.026439 -0.109372 1.26446 1.31900 1.90445 -0.092830 0.144173 -0.005100 6.84645 1.31900 10.05513 0.092830 0.144173 0.005100 -0.07957 2.26329 22.08070 0.092830 -0.144173 0.005100 4.36307 2.26329 13.88602 -0.092830 -0.144173 -0.005100 10.14561 2.31302 1.29011 0.070144 -0.039044 0.072688 7.98993 2.31302 10.62548 -0.070144 -0.039044 -0.072688 1.06391 1.26927 22.65105 -0.070144 0.039044 -0.072688 3.21959 1.26927 13.31567 0.070144 0.039044 0.072688 4.62611 1.49079 1.58066 0.074140 0.072114 0.024894 3.48480 1.49079 10.37892 -0.074140 0.072114 -0.024894 6.58341 2.09150 22.36050 -0.074140 -0.072114 -0.024894 7.72472 2.09150 13.56223 0.074140 -0.072114 0.024894 5.93771 2.20207 2.14530 -0.057523 -0.119094 -0.006213 2.17320 2.20207 9.81428 0.057523 -0.119094 0.006213 5.27181 1.38021 21.79586 0.057523 0.119094 0.006213 9.03632 1.38021 14.12688 -0.057523 0.119094 -0.006213 7.80024 0.98509 1.20071 -0.049822 0.034343 0.101698 0.31067 0.98509 10.75888 0.049822 0.034343 -0.101698 3.40928 2.59720 22.74045 0.049822 -0.034343 -0.101698 10.89885 2.59720 13.18228 -0.049822 -0.034343 0.101698 7.30551 0.21845 -0.11866 0.038809 0.033057 0.058734 0.80540 0.21845 12.07824 -0.038809 0.033057 -0.058734 7.73143 3.36384 0.05268 -0.038809 -0.033057 -0.058734 10.40412 3.36384 11.86291 0.038809 -0.033057 0.058734 7.14551 0.71319 7.36630 -0.027689 0.050249 -0.022651 0.96541 0.71319 4.59329 0.027689 0.050249 0.022651 4.06401 2.86910 16.57486 0.027689 -0.050249 0.022651 10.24411 2.86910 19.34787 -0.027689 -0.050249 -0.022651 8.21241 1.84113 7.13594 -0.103825 0.050517 -0.045938 9.92314 1.84113 4.77966 0.103825 0.050517 0.045938 2.99711 1.74116 16.80522 0.103825 -0.050517 0.045938 1.28638 1.74116 19.16150 -0.103825 -0.050517 -0.045938 3.12531 0.94821 7.21459 -0.154247 0.115623 -0.088169 4.98561 0.94821 4.74499 0.154247 0.115623 0.088169 8.08421 2.63408 16.72656 0.154247 -0.115623 0.088169 6.22391 2.63408 19.19617 -0.154247 -0.115623 -0.088169 1.88113 1.56194 6.39739 -0.066935 -0.091930 -0.090015 6.22979 1.56194 5.56219 0.066935 -0.091930 0.090015 -0.69623 2.02035 17.58775 0.066935 0.091930 0.090015 4.97973 2.02035 18.37897 -0.066935 0.091930 -0.090015 2.74118 2.33495 3.79039 -0.004797 -0.003557 -0.014702 5.36974 2.33495 8.16919 0.004797 -0.003557 0.014702 -1.55628 1.24734 20.19476 0.004797 0.003557 0.014702 5.83978 1.24734 15.77196 -0.004797 0.003557 -0.014702 7.81338 0.35865 3.69860 -0.000427 0.033525 -0.034794 0.29753 0.35865 8.26098 0.000427 0.033525 0.034794 3.39614 3.22363 20.24256 0.000427 -0.033525 0.034794 10.91199 3.22363 15.68018 -0.000427 -0.033525 -0.034794 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5082023560 eV energy without entropy= -511.5082023560 energy(sigma->0) = -511.50820236 d Force = 0.1390930E-01[ 0.423E-03, 0.274E-01] d Energy = 0.1464553E-01-0.736E-03 d Force = 0.1012945E+02[ 0.101E+02, 0.102E+02] d Ewald = 0.8354287E+01 0.178E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1363862E-01 (-0.4835266E-01) number of electron 319.9999993 magnetization augmentation part 24.5048594 magnetization free energy = -0.505750605197E+03 energy without entropy= -0.505750605197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.4467348E-03 (-0.9336611E-03) number of electron 319.9999993 magnetization augmentation part 24.5048594 magnetization free energy = -0.505751051932E+03 energy without entropy= -0.505751051932E+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 -38.9569 2 -38.9568 3 -39.2587 4 -39.2587 5 -95.7419 6 -95.7419 7 -95.7419 8 -95.7419 9 -75.4133 10 -75.4133 11 -75.4133 12 -75.4133 13 -75.3563 14 -75.3563 15 -75.3563 16 -75.3563 17 -75.3617 18 -75.3617 19 -75.3617 20 -75.3617 21 -75.3855 22 -75.3855 23 -75.3855 24 -75.3855 25 -75.3437 26 -75.3437 27 -75.3437 28 -75.3437 29 -75.1583 30 -75.1583 31 -75.1583 32 -75.1583 33 -75.4403 34 -75.4403 35 -75.4403 36 -75.4403 37 -75.7091 38 -75.7091 39 -75.7091 40 -75.7091 41 -75.3990 42 -75.3990 43 -75.3990 44 -75.3990 45 -75.4916 46 -75.4916 47 -75.4916 48 -75.4916 49 -38.9045 50 -38.9045 51 -38.9045 52 -38.9045 53 -38.8729 54 -38.8729 55 -38.8729 56 -38.8729 57 -38.6170 58 -38.6171 59 -38.6170 60 -38.6171 61 -38.7882 62 -38.7881 63 -38.7882 64 -38.7881 65 -39.0784 66 -39.0783 67 -39.0784 68 -39.0783 69 -39.0626 70 -39.0625 71 -39.0626 72 -39.0625 73 -39.1750 74 -39.1750 75 -39.1750 76 -39.1750 77 -38.9019 78 -38.9020 79 -38.9019 80 -38.9020 81 -38.7554 82 -38.7553 83 -38.7554 84 -38.7553 85 -39.0076 86 -39.0076 87 -39.0076 88 -39.0076 89 -39.0286 90 -39.0286 91 -39.0286 92 -39.0286 93 -39.0064 94 -39.0064 95 -39.0064 96 -39.0064 E-fermi : -1.2172 XC(G=0): -8.3141 alpha+bet : -6.7590 Fermi energy: -1.2172028906 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1201 2.00000 2 -24.1189 2.00000 3 -24.1179 2.00000 4 -24.1167 2.00000 5 -20.6129 2.00000 6 -20.6029 2.00000 7 -20.4441 2.00000 8 -20.3834 2.00000 9 -20.3633 2.00000 10 -20.3078 2.00000 11 -20.2155 2.00000 12 -20.2104 2.00000 13 -20.1890 2.00000 14 -20.1733 2.00000 15 -20.1653 2.00000 16 -20.1541 2.00000 17 -20.0959 2.00000 18 -20.0902 2.00000 19 -20.0887 2.00000 20 -20.0576 2.00000 21 -20.0376 2.00000 22 -20.0086 2.00000 23 -20.0010 2.00000 24 -20.0008 2.00000 25 -19.9796 2.00000 26 -19.9441 2.00000 27 -19.8903 2.00000 28 -19.8734 2.00000 29 -19.8145 2.00000 30 -19.8129 2.00000 31 -19.8051 2.00000 32 -19.7938 2.00000 33 -19.7532 2.00000 34 -19.7475 2.00000 35 -19.7425 2.00000 36 -19.7392 2.00000 37 -19.6864 2.00000 38 -19.6681 2.00000 39 -19.6676 2.00000 40 -19.6455 2.00000 41 -10.0186 2.00000 42 -9.9812 2.00000 43 -9.9660 2.00000 44 -9.9266 2.00000 45 -8.7832 2.00000 46 -8.7594 2.00000 47 -8.6842 2.00000 48 -8.6318 2.00000 49 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2.00000 102 -4.4335 2.00000 103 -4.3571 2.00000 104 -4.3222 2.00000 105 -3.8949 2.00000 106 -3.8402 2.00000 107 -3.8146 2.00000 108 -3.7974 2.00000 109 -3.7896 2.00000 110 -3.7603 2.00000 111 -3.7442 2.00000 112 -3.7419 2.00000 113 -3.6362 2.00000 114 -3.6217 2.00000 115 -3.5821 2.00000 116 -3.5164 2.00000 117 -3.4686 2.00000 118 -3.4495 2.00000 119 -3.4471 2.00000 120 -3.4368 2.00000 121 -3.4066 2.00000 122 -3.3989 2.00000 123 -3.3867 2.00000 124 -3.3776 2.00000 125 -3.1703 2.00000 126 -3.1595 2.00000 127 -3.0991 2.00000 128 -3.0982 2.00000 129 -2.8944 2.00000 130 -2.8919 2.00000 131 -2.4593 2.00000 132 -2.4585 2.00000 133 -2.4378 2.00000 134 -2.4296 2.00000 135 -2.4219 2.00000 136 -2.4193 2.00000 137 -2.3116 2.00000 138 -2.2602 2.00000 139 -2.2260 2.00000 140 -2.2093 2.00000 141 -2.2015 2.00000 142 -2.1337 2.00000 143 -2.1228 2.00000 144 -2.0669 2.00000 145 -1.9162 2.00000 146 -1.9013 2.00000 147 -1.8705 2.00000 148 -1.8296 2.00000 149 -1.7785 2.00000 150 -1.7731 2.00000 151 -1.7721 2.00000 152 -1.7568 2.00000 153 -1.7493 2.00000 154 -1.7486 2.00000 155 -1.7460 2.00000 156 -1.7311 2.00000 157 -1.7107 2.00000 158 -1.6560 2.00000 159 -1.5919 2.00000 160 -1.5688 2.00000 161 3.8180 0.00000 162 4.2626 0.00000 163 4.2839 0.00000 164 5.1426 0.00000 165 5.6676 0.00000 166 6.3406 0.00000 167 6.7711 0.00000 168 6.8095 0.00000 169 6.8653 0.00000 170 7.0109 0.00000 171 7.0533 0.00000 172 7.1461 0.00000 173 7.1650 0.00000 174 7.1778 0.00000 175 7.2675 0.00000 176 7.2699 0.00000 177 7.3695 0.00000 178 7.4370 0.00000 179 7.5501 0.00000 180 7.7492 0.00000 181 7.7497 0.00000 182 7.8646 0.00000 183 7.9151 0.00000 184 7.9580 0.00000 185 8.0885 0.00000 186 8.0946 0.00000 187 8.1650 0.00000 188 8.2882 0.00000 189 8.4101 0.00000 190 8.4604 0.00000 191 8.5261 0.00000 192 8.5884 0.00000 193 8.6078 0.00000 194 8.6564 0.00000 195 8.9145 0.00000 196 8.9240 0.00000 197 8.9561 0.00000 198 9.0893 0.00000 199 9.1091 0.00000 200 9.1104 0.00000 201 9.1335 0.00000 202 9.2709 0.00000 203 9.2985 0.00000 204 9.4501 0.00000 205 9.4784 0.00000 206 9.5230 0.00000 207 9.5602 0.00000 208 9.6058 0.00000 209 9.7102 0.00000 210 9.7103 0.00000 211 9.7219 0.00000 212 9.7456 0.00000 213 10.1093 0.00000 214 10.1424 0.00000 215 10.2309 0.00000 216 10.2509 0.00000 217 10.2739 0.00000 218 10.3793 0.00000 219 10.3892 0.00000 220 10.5038 0.00000 221 10.5349 0.00000 222 10.5654 0.00000 223 10.6276 0.00000 224 10.7103 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1147 2.00000 2 -24.1139 2.00000 3 -24.1131 2.00000 4 -24.1118 2.00000 5 -20.5828 2.00000 6 -20.5804 2.00000 7 -20.4552 2.00000 8 -20.4322 2.00000 9 -20.3688 2.00000 10 -20.3451 2.00000 11 -20.3000 2.00000 12 -20.2761 2.00000 13 -20.2525 2.00000 14 -20.2004 2.00000 15 -20.1740 2.00000 16 -20.1504 2.00000 17 -20.1392 2.00000 18 -20.1068 2.00000 19 -20.1012 2.00000 20 -20.0771 2.00000 21 -20.0702 2.00000 22 -20.0640 2.00000 23 -20.0360 2.00000 24 -19.9849 2.00000 25 -19.9629 2.00000 26 -19.9433 2.00000 27 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-0.039095 -0.002141 8.21091 1.84175 7.13466 -0.083780 0.070905 -0.029564 9.92425 1.84175 4.78010 0.083780 0.070905 0.029564 2.99880 1.74126 16.80417 0.083780 -0.070905 0.029564 1.28546 1.74126 19.15873 -0.083780 -0.070905 -0.029564 3.12411 0.94843 7.21362 -0.136358 0.096227 -0.073346 4.98681 0.94843 4.74486 0.136358 0.096227 0.073346 8.08560 2.63458 16.72520 0.136358 -0.096227 0.073346 6.22290 2.63458 19.19396 -0.136358 -0.096227 -0.073346 1.88069 1.56117 6.39584 -0.010875 -0.073893 -0.067126 6.23022 1.56117 5.56264 0.010875 -0.073893 0.067126 -0.69523 2.02184 17.58671 0.010875 0.073893 0.067126 4.97949 2.02184 18.37619 -0.010875 0.073893 -0.067126 2.74110 2.33529 3.78982 -0.005008 -0.001284 -0.022816 5.36981 2.33529 8.16866 0.005008 -0.001284 0.022816 -1.55564 1.24772 20.19273 0.005008 0.001284 0.022816 5.83990 1.24772 15.77016 -0.005008 0.001284 -0.022816 7.81317 0.35922 3.69793 -0.002644 0.030990 -0.043576 0.29774 0.35922 8.26055 0.002644 0.030990 0.043576 3.39653 3.22379 20.24089 0.002644 -0.030990 0.043576 10.91197 3.22379 15.67827 -0.002644 -0.030990 -0.043576 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5223315731 eV energy without entropy= -511.5223315731 energy(sigma->0) = -511.52233157 d Force = 0.1377479E-01[ 0.121E-01, 0.155E-01] d Energy = 0.1412922E-01-0.354E-03 d Force = 0.1929175E+01[ 0.193E+01, 0.193E+01] d Ewald = 0.1902986E+01 0.262E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014129 1 .order -0.014151 -0.015846 -0.012455 (g-gl).g = 0.831E-01 g.g = 0.861E-01 gl.gl = 0.322E+00 g(Force) = 0.842E-01 g(Stress)= 0.185E-02 ortho = 0.329E-02 gamma = 0.25823 trial = 0.18227 opt step = 0.72907 (harmonic = 0.85182) maximal distance =0.00807175 next E = -511.545231 (d E = -0.03703) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1835001E-01 (-0.4322207E+00) number of electron 319.9999990 magnetization augmentation part 24.5030270 magnetization free energy = -0.505768955209E+03 energy without entropy= -0.505768955209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3583455E-02 (-0.8017320E-02) number of electron 319.9999990 magnetization augmentation part 24.5040365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 0.9529 free energy = -0.505772538664E+03 energy without entropy= -0.505772538664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1205500E-02 (-0.4070558E-03) number of electron 319.9999990 magnetization augmentation part 24.5009835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 1.0546 1.9114 free energy = -0.505771333164E+03 energy without entropy= -0.505771333164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5214520E-03 (-0.1971504E-03) number of electron 319.9999990 magnetization augmentation part 24.5009835 magnetization free energy = -0.505770811712E+03 energy without entropy= -0.505770811712E+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 -38.9542 2 -38.9542 3 -39.2778 4 -39.2778 5 -95.7527 6 -95.7527 7 -95.7527 8 -95.7527 9 -75.4196 10 -75.4196 11 -75.4196 12 -75.4196 13 -75.3677 14 -75.3677 15 -75.3677 16 -75.3677 17 -75.3256 18 -75.3255 19 -75.3256 20 -75.3255 21 -75.4010 22 -75.4011 23 -75.4010 24 -75.4011 25 -75.3271 26 -75.3271 27 -75.3271 28 -75.3271 29 -75.1498 30 -75.1498 31 -75.1498 32 -75.1498 33 -75.4207 34 -75.4207 35 -75.4207 36 -75.4207 37 -75.7435 38 -75.7435 39 -75.7435 40 -75.7435 41 -75.4174 42 -75.4174 43 -75.4174 44 -75.4174 45 -75.4985 46 -75.4985 47 -75.4985 48 -75.4985 49 -38.9068 50 -38.9067 51 -38.9068 52 -38.9067 53 -38.8562 54 -38.8562 55 -38.8562 56 -38.8562 57 -38.6100 58 -38.6101 59 -38.6100 60 -38.6101 61 -38.7840 62 -38.7839 63 -38.7840 64 -38.7839 65 -39.0279 66 -39.0279 67 -39.0279 68 -39.0279 69 -39.0842 70 -39.0841 71 -39.0842 72 -39.0841 73 -39.2220 74 -39.2220 75 -39.2220 76 -39.2220 77 -38.9632 78 -38.9633 79 -38.9632 80 -38.9633 81 -38.7940 82 -38.7939 83 -38.7940 84 -38.7939 85 -38.9806 86 -38.9806 87 -38.9806 88 -38.9806 89 -39.0370 90 -39.0370 91 -39.0370 92 -39.0370 93 -39.0125 94 -39.0124 95 -39.0125 96 -39.0124 E-fermi : -1.2119 XC(G=0): -8.3140 alpha+bet : -6.7579 Fermi energy: -1.2119112061 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0.000000 -1.91218 -0.00000 11.99812 -0.000000 0.000000 0.000000 4.05545 3.15568 5.97759 -0.000000 0.082442 0.000000 7.15481 0.42950 17.95424 -0.000000 -0.082442 0.000000 8.24556 3.20474 2.92216 0.074148 0.067006 -0.146966 9.88842 3.20474 8.99008 -0.074148 0.067006 0.146966 2.96470 0.38044 21.00967 -0.074148 -0.067006 0.146966 1.32184 0.38044 14.94174 0.074148 -0.067006 -0.146966 2.23489 0.69108 3.26012 0.025677 -0.112485 -0.024574 5.87601 0.69108 8.69506 -0.025677 -0.112485 0.024574 8.97537 2.89410 20.67171 -0.025677 0.112485 0.024574 5.33425 2.89410 15.23676 0.025677 0.112485 -0.024574 9.27788 3.15202 3.98689 -0.084798 -0.008077 -0.058233 8.85611 3.15202 7.92535 0.084798 -0.008077 0.058233 1.93238 0.43315 19.94494 0.084798 0.008077 0.058233 2.35416 0.43315 16.00647 -0.084798 0.008077 -0.058233 8.88293 3.52208 1.59571 -0.061781 -0.043958 0.151906 9.25106 3.52208 10.31653 0.061781 -0.043958 -0.151906 2.32733 0.06310 22.33611 0.061781 0.043958 -0.151906 1.95920 0.06310 13.61530 -0.061781 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0.000141 0.072912 8.20640 1.84360 7.13082 -0.020813 0.141063 0.025972 9.92758 1.84360 4.78141 0.020813 0.141063 -0.025972 3.00386 1.74158 16.80100 0.020813 -0.141063 -0.025972 1.28268 1.74158 19.15041 -0.020813 -0.141063 0.025972 3.12050 0.94907 7.21070 -0.075214 0.019501 -0.015188 4.99040 0.94907 4.74447 0.075214 0.019501 0.015188 8.08976 2.63611 16.72112 0.075214 -0.019501 0.015188 6.21986 2.63611 19.18735 -0.075214 -0.019501 -0.015188 1.87939 1.55888 6.39119 0.167073 -0.018650 0.005459 6.23151 1.55888 5.56399 -0.167073 -0.018650 -0.005459 -0.69221 2.02630 17.58358 -0.167073 0.018650 -0.005459 4.97875 2.02630 18.36783 0.167073 0.018650 0.005459 2.74088 2.33632 3.78811 -0.006047 0.000912 -0.052304 5.37003 2.33632 8.16707 0.006047 0.000912 0.052304 -1.55370 1.24886 20.18665 0.006047 -0.000912 0.052304 5.84024 1.24886 15.76476 -0.006047 -0.000912 -0.052304 7.81255 0.36093 3.69592 -0.009253 0.029004 -0.074023 0.29835 0.36093 8.25926 0.009253 0.029004 0.074023 3.39771 3.22425 20.23590 0.009253 -0.029004 0.074023 10.91191 3.22425 15.67257 -0.009253 -0.029004 -0.074023 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5404864093 eV energy without entropy= -511.5404864093 energy(sigma->0) = -511.54048641 d Force = 0.1784134E-01[-0.551E-03, 0.362E-01] d Energy = 0.1815484E-01-0.313E-03 d Force = 0.5809250E+01[ 0.582E+01, 0.580E+01] d Ewald = 0.5738210E+01 0.710E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1053302E-01 (-0.7567962E-01) number of electron 319.9999990 magnetization augmentation part 24.5020728 magnetization free energy = -0.505781866182E+03 energy without entropy= -0.505781866182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1207199E-02 (-0.1632550E-02) number of electron 319.9999990 magnetization augmentation part 24.5038883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1620 1.1620 free energy = -0.505783073381E+03 energy without entropy= -0.505783073381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1945870E-03 (-0.4549690E-04) number of electron 319.9999990 magnetization augmentation part 24.5038883 magnetization free energy = -0.505782878794E+03 energy without entropy= -0.505782878794E+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 -38.9532 2 -38.9532 3 -39.2826 4 -39.2826 5 -95.7466 6 -95.7466 7 -95.7466 8 -95.7466 9 -75.4240 10 -75.4240 11 -75.4240 12 -75.4240 13 -75.3642 14 -75.3642 15 -75.3642 16 -75.3642 17 -75.3145 18 -75.3145 19 -75.3145 20 -75.3145 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-154.10092 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.94488 -7.78976 -8.12901 0.00000 0.00000 0.23352 ------------------------------------------------------------------------------------- Total -1.27045 0.11756 -0.11300 0.00000 0.00000 0.14828 in kB -2.36247 0.21860 -0.21012 0.00000 0.00000 0.27574 external pressure = -0.78 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 861.59 direct lattice vectors reciprocal lattice vectors 10.021328274 0.000000000 -0.042442100 0.099854549 -0.139434666 0.015909183 5.010664137 3.585908821 -0.021221050 0.000000000 0.278869333 0.000000000 -3.822520387 0.000000000 23.992184002 0.000176642 0.000000000 0.041708384 length of vectors 10.021418148 6.161651361 24.294784529 0.172238379 0.278869333 0.041708758 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.000000 -1.91126 -0.00000 11.99609 -0.000000 -0.000000 -0.000000 4.05503 3.15895 5.97682 -0.000000 0.046789 -0.000000 7.15444 0.42696 17.95170 0.000000 -0.046789 -0.000000 8.24388 3.20547 2.92185 0.051050 0.037942 -0.117614 9.88752 3.20547 8.98936 -0.051050 0.037942 0.117614 2.96559 0.38044 21.00667 -0.051050 -0.037942 0.117614 1.32195 0.38044 14.93916 0.051050 -0.037942 -0.117614 2.23396 0.69170 3.25812 0.016308 -0.115130 -0.009101 5.87611 0.69170 8.69553 -0.016308 -0.115130 0.009101 8.97551 2.89421 20.67040 -0.016308 0.115130 0.009101 5.33337 2.89421 15.23299 0.016308 0.115130 -0.009101 9.27690 3.15257 3.98553 -0.077475 -0.007052 -0.032235 8.85450 3.15257 7.92568 0.077475 -0.007052 0.032235 1.93257 0.43334 19.94299 0.077475 0.007052 0.032235 2.35497 0.43334 16.00284 -0.077475 0.007052 -0.032235 8.88098 3.52243 1.59802 -0.031331 -0.027454 0.072909 9.25042 3.52243 10.31319 0.031331 -0.027454 -0.072909 2.32849 0.06348 22.33050 0.031331 0.027454 -0.072909 1.95906 0.06348 13.61533 -0.031331 0.027454 0.072909 7.55311 1.88390 2.79971 0.021208 0.082113 0.050817 10.57829 1.88390 9.11150 -0.021208 0.082113 -0.050817 3.65636 1.70201 21.12881 -0.021208 -0.082113 -0.050817 0.63119 1.70201 14.81702 0.021208 -0.082113 0.050817 10.75423 1.57034 1.06427 -0.024371 0.037597 -0.007866 7.37716 1.57034 10.84694 0.024371 0.037597 0.007866 0.45524 2.01557 22.86425 0.024371 -0.037597 0.007866 3.83231 2.01557 13.08159 -0.024371 -0.037597 -0.007866 5.11386 2.35535 1.62288 -0.002860 -0.022935 0.047053 2.99621 2.35535 10.33077 0.002860 -0.022935 -0.047053 6.09561 1.23056 22.30564 0.002860 0.022935 -0.047053 8.21327 1.23056 13.59775 -0.002860 0.022935 0.047053 8.05747 0.37094 0.48463 0.026634 0.078380 0.056370 0.05260 0.37094 11.46902 -0.026634 0.078380 -0.056370 -1.85866 -0.37094 23.46511 -0.026634 -0.078380 -0.056370 6.14621 -0.37094 12.48072 0.026634 -0.078380 0.056370 7.75259 1.08137 6.67516 0.069479 -0.115458 -0.037546 10.37881 1.08137 5.23605 -0.069479 -0.115458 0.037546 3.45688 2.50454 17.25336 -0.069479 0.115458 0.037546 0.83067 2.50454 18.69247 0.069479 0.115458 -0.037546 2.77391 1.75779 6.75319 -0.157712 -0.001823 -0.015920 5.33616 1.75779 5.20046 0.157712 -0.001823 0.015920 8.43557 1.82812 17.17533 0.157712 0.001823 0.015920 5.87331 1.82812 18.72807 -0.157712 0.001823 -0.015920 12.89451 3.16301 4.26409 0.000488 0.014804 -0.002844 5.23688 3.16301 7.64711 -0.000488 0.014804 0.002844 -1.68504 0.42290 19.66443 -0.000488 -0.014804 0.002844 5.97259 0.42290 16.28141 0.000488 -0.014804 -0.002844 1.25985 1.32880 1.90503 -0.003527 0.055397 0.026299 6.85022 1.32880 10.04862 0.003527 0.055397 -0.026299 -0.07171 2.25711 22.06593 0.003527 -0.055397 -0.026299 4.35925 2.25711 13.87990 -0.003527 -0.055397 0.026299 10.14603 2.31379 1.29566 0.001443 0.004844 0.018151 7.98536 2.31379 10.61555 -0.001443 0.004844 -0.018151 1.06344 1.27212 22.63286 -0.001443 -0.004844 -0.018151 3.22411 1.27212 13.31297 0.001443 -0.004844 0.018151 4.62772 1.49388 1.58192 -0.007985 0.016216 0.000582 3.48235 1.49388 10.37173 0.007985 0.016216 -0.000582 6.58176 2.09203 22.34660 0.007985 -0.016216 -0.000582 7.72712 2.09203 13.55679 -0.007985 -0.016216 0.000582 5.93355 2.19640 2.14530 -0.020411 -0.068995 -0.001335 2.17652 2.19640 9.80835 0.020411 -0.068995 0.001335 5.27592 1.38951 21.78322 0.020411 0.068995 0.001335 9.03296 1.38951 14.12017 -0.020411 0.068995 -0.001335 7.79531 0.98597 1.20501 -0.030003 -0.041117 -0.010460 0.31476 0.98597 10.74864 0.030003 -0.041117 0.010460 3.41416 2.59994 22.72351 0.030003 0.041117 0.010460 10.89472 2.59994 13.17988 -0.030003 0.041117 -0.010460 7.30053 0.22001 -0.11750 -0.119054 0.014712 -0.054018 0.80954 0.22001 12.07115 0.119054 0.014712 0.054018 7.73147 3.36589 0.05384 0.119054 -0.014712 0.054018 10.39993 3.36589 11.85737 -0.119054 -0.014712 -0.054018 7.14225 0.71706 7.36205 -0.062959 0.001433 0.054868 0.96782 0.71706 4.59160 0.062959 0.001433 -0.054868 4.06722 2.86885 16.56647 0.062959 -0.001433 -0.054868 10.24165 2.86885 19.33692 -0.062959 -0.001433 0.054868 8.20384 1.84546 7.12964 -0.029874 0.099931 0.003767 9.92755 1.84546 4.78156 0.029874 0.099931 -0.003767 3.00563 1.74045 16.79888 0.029874 -0.099931 -0.003767 1.28192 1.74045 19.14696 -0.029874 -0.099931 0.003767 3.11844 0.94946 7.20931 -0.060303 -0.003863 0.002303 4.99162 0.94946 4.74434 0.060303 -0.003863 -0.002303 8.09103 2.63645 16.71921 0.060303 0.003863 -0.002303 6.21785 2.63645 19.18418 -0.060303 0.003863 0.002303 1.88037 1.55802 6.38945 0.090821 -0.032430 -0.019969 6.22970 1.55802 5.56420 -0.090821 -0.032430 0.019969 -0.69222 2.02789 17.58151 -0.090821 0.032430 0.019969 4.97977 2.02789 18.36432 0.090821 0.032430 -0.019969 2.74046 2.33668 3.78696 -0.003649 0.014104 -0.051680 5.36960 2.33668 8.16669 0.003649 0.014104 0.051680 -1.55232 1.24922 20.18400 0.003649 -0.014104 0.051680 5.83987 1.24922 15.76183 -0.003649 -0.014104 -0.051680 7.81128 0.36173 3.69461 -0.008751 0.017926 -0.071276 0.29879 0.36173 8.25904 0.008751 0.017926 0.071276 3.39819 3.22418 20.23391 0.008751 -0.017926 0.071276 10.91068 3.22418 15.66948 -0.008751 -0.017926 -0.071276 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5525252477 eV energy without entropy= -511.5525252477 energy(sigma->0) = -511.55252525 d Force = 0.1171907E-01[ 0.936E-02, 0.141E-01] d Energy = 0.1203884E-01-0.320E-03 d Force =-0.2259991E+01[-0.227E+01,-0.225E+01] d Ewald =-0.1543054E+01-0.717E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012039 1 .order -0.012068 -0.014500 -0.009637 (g-gl).g = 0.799E-01 g.g = 0.786E-01 gl.gl = 0.861E-01 g(Force) = 0.772E-01 g(Stress)= 0.141E-02 ortho =-0.845E-04 gamma = 0.92854 trial = 0.18463 opt step = 0.55050 (harmonic = 0.55050) maximal distance =0.00791816 next E = -511.562103 (d E = -0.02162) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3930939E-02 (-0.2945253E+00) number of electron 319.9999988 magnetization augmentation part 24.5084832 magnetization free energy = -0.505787004320E+03 energy without entropy= -0.505787004320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.4690632E-02 (-0.6132237E-02) number of electron 319.9999988 magnetization augmentation part 24.5115397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1304 1.1304 free energy = -0.505791694951E+03 energy without entropy= -0.505791694951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.7754145E-03 (-0.1625943E-03) number of electron 319.9999988 magnetization augmentation part 24.5115397 magnetization free energy = -0.505790919537E+03 energy without entropy= -0.505790919537E+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 -38.9614 2 -38.9614 3 -39.2820 4 -39.2820 5 -95.7403 6 -95.7403 7 -95.7403 8 -95.7403 9 -75.4217 10 -75.4217 11 -75.4217 12 -75.4217 13 -75.3560 14 -75.3560 15 -75.3560 16 -75.3560 17 -75.3185 18 -75.3184 19 -75.3185 20 -75.3184 21 -75.3867 22 -75.3868 23 -75.3867 24 -75.3868 25 -75.3417 26 -75.3417 27 -75.3417 28 -75.3417 29 -75.1634 30 -75.1633 31 -75.1634 32 -75.1633 33 -75.4082 34 -75.4082 35 -75.4082 36 -75.4082 37 -75.7496 38 -75.7496 39 -75.7496 40 -75.7496 41 -75.4250 42 -75.4250 43 -75.4250 44 -75.4250 45 -75.4842 46 -75.4842 47 -75.4842 48 -75.4842 49 -38.9137 50 -38.9137 51 -38.9137 52 -38.9137 53 -38.8920 54 -38.8920 55 -38.8920 56 -38.8920 57 -38.6503 58 -38.6503 59 -38.6503 60 -38.6503 61 -38.8161 62 -38.8161 63 -38.8161 64 -38.8161 65 -39.0687 66 -39.0687 67 -39.0687 68 -39.0687 69 -39.0145 70 -39.0144 71 -39.0145 72 -39.0144 73 -39.2010 74 -39.2010 75 -39.2010 76 -39.2010 77 -38.9215 78 -38.9215 79 -38.9215 80 -38.9215 81 -38.8307 82 -38.8307 83 -38.8307 84 -38.8307 85 -39.0677 86 -39.0677 87 -39.0677 88 -39.0677 89 -39.0231 90 -39.0232 91 -39.0231 92 -39.0232 93 -38.9896 94 -38.9895 95 -38.9896 96 -38.9895 E-fermi : -1.2230 XC(G=0): -8.3147 alpha+bet : -6.7606 Fermi energy: -1.2229913058 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1071 2.00000 2 -24.1060 2.00000 3 -24.1049 2.00000 4 -24.1037 2.00000 5 -20.6393 2.00000 6 -20.6318 2.00000 7 -20.4503 2.00000 8 -20.4104 2.00000 9 -20.3560 2.00000 10 -20.3245 2.00000 11 -20.2077 2.00000 12 -20.2006 2.00000 13 -20.1837 2.00000 14 -20.1774 2.00000 15 -20.1597 2.00000 16 -20.1585 2.00000 17 -20.1009 2.00000 18 -20.0980 2.00000 19 -20.0946 2.00000 20 -20.0722 2.00000 21 -20.0631 2.00000 22 -20.0425 2.00000 23 -20.0109 2.00000 24 -20.0109 2.00000 25 -19.9872 2.00000 26 -19.9592 2.00000 27 -19.8825 2.00000 28 -19.8723 2.00000 29 -19.8269 2.00000 30 -19.8166 2.00000 31 -19.8159 2.00000 32 -19.8001 2.00000 33 -19.7537 2.00000 34 -19.7467 2.00000 35 -19.7413 2.00000 36 -19.7374 2.00000 37 -19.7017 2.00000 38 -19.6821 2.00000 39 -19.6762 2.00000 40 -19.6565 2.00000 41 -10.0236 2.00000 42 -9.9867 2.00000 43 -9.9693 2.00000 44 -9.9302 2.00000 45 -8.7871 2.00000 46 -8.7722 2.00000 47 -8.6683 2.00000 48 -8.6434 2.00000 49 -8.6267 2.00000 50 -8.6145 2.00000 51 -8.5530 2.00000 52 -8.5513 2.00000 53 -8.4339 2.00000 54 -8.4282 2.00000 55 -8.4209 2.00000 56 -8.3796 2.00000 57 -8.3535 2.00000 58 -8.3523 2.00000 59 -8.2657 2.00000 60 -8.2152 2.00000 61 -8.0697 2.00000 62 -8.0659 2.00000 63 -8.0607 2.00000 64 -8.0251 2.00000 65 -7.9319 2.00000 66 -7.9263 2.00000 67 -7.8874 2.00000 68 -7.8728 2.00000 69 -7.2490 2.00000 70 -7.2329 2.00000 71 -7.2029 2.00000 72 -7.1975 2.00000 73 -7.0399 2.00000 74 -6.9709 2.00000 75 -6.8527 2.00000 76 -6.7549 2.00000 77 -6.6366 2.00000 78 -6.6108 2.00000 79 -6.4949 2.00000 80 -6.4886 2.00000 81 -6.0211 2.00000 82 -6.0134 2.00000 83 -5.9897 2.00000 84 -5.9623 2.00000 85 -5.4848 2.00000 86 -5.4640 2.00000 87 -5.3360 2.00000 88 -5.3121 2.00000 89 -5.1258 2.00000 90 -5.1178 2.00000 91 -4.9510 2.00000 92 -4.8802 2.00000 93 -4.8406 2.00000 94 -4.8138 2.00000 95 -4.7917 2.00000 96 -4.7482 2.00000 97 -4.6830 2.00000 98 -4.6813 2.00000 99 -4.6364 2.00000 100 -4.5222 2.00000 101 -4.4946 2.00000 102 -4.4491 2.00000 103 -4.3903 2.00000 104 -4.3491 2.00000 105 -3.8827 2.00000 106 -3.8403 2.00000 107 -3.8116 2.00000 108 -3.8025 2.00000 109 -3.7879 2.00000 110 -3.7523 2.00000 111 -3.7422 2.00000 112 -3.7303 2.00000 113 -3.6301 2.00000 114 -3.6152 2.00000 115 -3.5683 2.00000 116 -3.5156 2.00000 117 -3.4661 2.00000 118 -3.4543 2.00000 119 -3.4508 2.00000 120 -3.4413 2.00000 121 -3.4061 2.00000 122 -3.3986 2.00000 123 -3.3879 2.00000 124 -3.3839 2.00000 125 -3.1714 2.00000 126 -3.1618 2.00000 127 -3.1149 2.00000 128 -3.1129 2.00000 129 -2.8745 2.00000 130 -2.8723 2.00000 131 -2.4681 2.00000 132 -2.4645 2.00000 133 -2.4408 2.00000 134 -2.4389 2.00000 135 -2.4321 2.00000 136 -2.4193 2.00000 137 -2.3074 2.00000 138 -2.2660 2.00000 139 -2.2223 2.00000 140 -2.2201 2.00000 141 -2.2180 2.00000 142 -2.1378 2.00000 143 -2.1157 2.00000 144 -2.0653 2.00000 145 -1.8937 2.00000 146 -1.8817 2.00000 147 -1.8577 2.00000 148 -1.8227 2.00000 149 -1.7790 2.00000 150 -1.7744 2.00000 151 -1.7621 2.00000 152 -1.7549 2.00000 153 -1.7466 2.00000 154 -1.7393 2.00000 155 -1.7375 2.00000 156 -1.7335 2.00000 157 -1.7033 2.00000 158 -1.6474 2.00000 159 -1.5809 2.00000 160 -1.5561 2.00000 161 3.8191 0.00000 162 4.2468 0.00000 163 4.2971 0.00000 164 5.1251 0.00000 165 5.6685 0.00000 166 6.3240 0.00000 167 6.7409 0.00000 168 6.8533 0.00000 169 6.8707 0.00000 170 7.0470 0.00000 171 7.0759 0.00000 172 7.1282 0.00000 173 7.1526 0.00000 174 7.2070 0.00000 175 7.2578 0.00000 176 7.2708 0.00000 177 7.3600 0.00000 178 7.3893 0.00000 179 7.5571 0.00000 180 7.7356 0.00000 181 7.7868 0.00000 182 7.8426 0.00000 183 7.9081 0.00000 184 7.9311 0.00000 185 8.0852 0.00000 186 8.1116 0.00000 187 8.1931 0.00000 188 8.2985 0.00000 189 8.4733 0.00000 190 8.4789 0.00000 191 8.5479 0.00000 192 8.6220 0.00000 193 8.6500 0.00000 194 8.6591 0.00000 195 8.9237 0.00000 196 8.9304 0.00000 197 8.9415 0.00000 198 9.1074 0.00000 199 9.1105 0.00000 200 9.1496 0.00000 201 9.1879 0.00000 202 9.3027 0.00000 203 9.3215 0.00000 204 9.4486 0.00000 205 9.5015 0.00000 206 9.5350 0.00000 207 9.5692 0.00000 208 9.5839 0.00000 209 9.7236 0.00000 210 9.7367 0.00000 211 9.7380 0.00000 212 9.7432 0.00000 213 10.0690 0.00000 214 10.1478 0.00000 215 10.2577 0.00000 216 10.2586 0.00000 217 10.2645 0.00000 218 10.3591 0.00000 219 10.3683 0.00000 220 10.5027 0.00000 221 10.5701 0.00000 222 10.5761 0.00000 223 10.6264 0.00000 224 10.7051 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1017 2.00000 2 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d Force = 0.8182312E-02[-0.218E-02, 0.185E-01] d Energy = 0.8039140E-02 0.143E-03 d Force =-0.4527749E+01[-0.456E+01,-0.449E+01] d Ewald =-0.3106722E+01-0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.6440442E-02 (-0.5231053E-01) number of electron 319.9999991 magnetization augmentation part 24.5123676 magnetization free energy = -0.505798135394E+03 energy without entropy= -0.505798135394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.6899983E-03 (-0.9410858E-03) number of electron 319.9999991 magnetization augmentation part 24.5123676 magnetization free energy = -0.505798825392E+03 energy without entropy= -0.505798825392E+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 -38.9671 2 -38.9671 3 -39.2807 4 -39.2807 5 -95.7436 6 -95.7436 7 -95.7436 8 -95.7436 9 -75.4204 10 -75.4204 11 -75.4204 12 -75.4204 13 -75.3493 14 -75.3493 15 -75.3493 16 -75.3493 17 -75.3225 18 -75.3224 19 -75.3225 20 -75.3224 21 -75.3921 22 -75.3921 23 -75.3921 24 -75.3921 25 -75.3397 26 -75.3397 27 -75.3397 28 -75.3397 29 -75.1606 30 -75.1606 31 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0.040626 0.002712 0.042435 3.01058 1.73723 16.79562 0.040626 -0.002712 0.042435 1.27893 1.73723 19.13935 -0.040626 -0.002712 -0.042435 3.11218 0.94991 7.20680 -0.031791 -0.016603 0.020674 4.99486 0.94991 4.74404 0.031791 -0.016603 -0.020674 8.09400 2.63808 16.71550 0.031791 0.016603 -0.020674 6.21132 2.63808 19.17825 -0.031791 0.016603 0.020674 1.88198 1.55497 6.38456 -0.076958 -0.053599 -0.079637 6.22506 1.55497 5.56628 0.076958 -0.053599 0.079637 -0.69160 2.03302 17.57896 0.076958 0.053599 0.079637 4.98111 2.03302 18.35601 -0.076958 0.053599 -0.079637 2.73910 2.33825 3.78367 0.003556 0.046961 -0.042313 5.36794 2.33825 8.16717 -0.003556 0.046961 0.042313 -1.54873 1.24974 20.17985 -0.003556 -0.046961 0.042313 5.83824 1.24974 15.75512 0.003556 -0.046961 -0.042313 7.80710 0.36386 3.69063 -0.003487 -0.025398 -0.042813 0.29994 0.36386 8.26021 0.003487 -0.025398 0.042813 3.39908 3.22413 20.23167 0.003487 0.025398 0.042813 10.90623 3.22413 15.66208 -0.003487 0.025398 -0.042813 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5671523637 eV energy without entropy= -511.5671523637 energy(sigma->0) = -511.56715236 d Force = 0.6490708E-02[ 0.514E-02, 0.785E-02] d Energy = 0.6587976E-02-0.973E-04 d Force =-0.1713864E+01[-0.171E+01,-0.171E+01] d Ewald =-0.1477235E+01-0.237E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006588 1 .order -0.006631 -0.008006 -0.005256 (g-gl).g = 0.409E-01 g.g = 0.342E-01 gl.gl = 0.786E-01 g(Force) = 0.335E-01 g(Stress)= 0.639E-03 ortho =-0.599E-02 gamma = 0.52026 trial = 0.25780 opt step = 0.75050 (harmonic = 0.75050) maximal distance =0.00642231 next E = -511.572217 (d E = -0.01165) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5883490E-02 (-0.1927052E+00) number of electron 319.9999996 magnetization augmentation part 24.5084039 magnetization free energy = -0.505804018883E+03 energy without entropy= -0.505804018883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2392536E-02 (-0.3433816E-02) number of electron 319.9999996 magnetization augmentation part 24.5084549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 1.1605 free energy = -0.505806411420E+03 energy without entropy= -0.505806411420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5527904E-03 (-0.9892927E-04) number of electron 319.9999996 magnetization augmentation part 24.5084549 magnetization free energy = -0.505805858629E+03 energy without entropy= -0.505805858629E+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 -38.9739 2 -38.9739 3 -39.2784 4 -39.2784 5 -95.7344 6 -95.7344 7 -95.7344 8 -95.7344 9 -75.4177 10 -75.4177 11 -75.4177 12 -75.4177 13 -75.3372 14 -75.3372 15 -75.3372 16 -75.3372 17 -75.3169 18 -75.3169 19 -75.3169 20 -75.3169 21 -75.4008 22 -75.4008 23 -75.4008 24 -75.4008 25 -75.3413 26 -75.3412 27 -75.3413 28 -75.3412 29 -75.1638 30 -75.1638 31 -75.1638 32 -75.1638 33 -75.4049 34 -75.4049 35 -75.4049 36 -75.4049 37 -75.7511 38 -75.7511 39 -75.7511 40 -75.7511 41 -75.4228 42 -75.4228 43 -75.4228 44 -75.4228 45 -75.4831 46 -75.4831 47 -75.4831 48 -75.4831 49 -38.9013 50 -38.9013 51 -38.9013 52 -38.9013 53 -38.8833 54 -38.8833 55 -38.8833 56 -38.8833 57 -38.6447 58 -38.6448 59 -38.6447 60 -38.6448 61 -38.7959 62 -38.7958 63 -38.7959 64 -38.7958 65 -39.0025 66 -39.0025 67 -39.0025 68 -39.0025 69 -39.0415 70 -39.0414 71 -39.0415 72 -39.0414 73 -39.1832 74 -39.1832 75 -39.1832 76 -39.1832 77 -38.9216 78 -38.9216 79 -38.9216 80 -38.9216 81 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0.181E-10 0.336E-10 -.773E-13 -.782E-13 0.369E-12 0.226E-13 -.115E-13 -.284E-13 0.336E-11 -.372E-11 -.651E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 -1.90749 -0.00000 11.99204 0.000000 0.000000 0.000000 4.05220 3.17177 5.97563 0.000000 -0.086397 0.000000 7.15066 0.41744 17.94728 0.000000 0.086397 0.000000 8.23461 3.20775 2.92032 0.088241 0.047699 0.024029 9.88170 3.20775 8.99016 -0.088241 0.047699 -0.024029 2.96826 0.38146 21.00259 -0.088241 -0.047699 -0.024029 1.32117 0.38146 14.93274 0.088241 -0.047699 0.024029 2.23011 0.68935 3.25235 -0.051561 -0.038728 0.061555 5.87430 0.68935 8.69891 0.051561 -0.038728 -0.061555 8.97276 2.89986 20.67055 0.051561 0.038728 -0.061555 5.32857 2.89986 15.22400 -0.051561 0.038728 0.061555 9.26792 3.15496 3.98202 -0.019560 0.010705 0.069632 8.84839 3.15496 7.92846 0.019560 0.010705 -0.069632 1.93495 0.43424 19.94088 0.019560 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10.13840 2.31608 1.30156 -0.056222 0.039469 -0.033220 7.97790 2.31608 10.60892 0.056222 0.039469 0.033220 1.06447 1.27313 22.62134 0.056222 -0.039469 0.033220 3.22497 1.27313 13.31399 -0.056222 -0.039469 -0.033220 4.62430 1.49647 1.58315 -0.066050 -0.011551 -0.022803 3.48010 1.49647 10.36811 0.066050 -0.011551 0.022803 6.57856 2.09274 22.33976 0.066050 0.011551 0.022803 7.72276 2.09274 13.55480 -0.066050 0.011551 -0.022803 5.92667 2.18795 2.14674 0.005215 -0.011603 0.002058 2.17774 2.18795 9.80452 -0.005215 -0.011603 -0.002058 5.27620 1.40126 21.77616 -0.005215 0.011603 -0.002058 9.02513 1.40126 14.11839 0.005215 0.011603 0.002058 7.78342 0.98584 1.21019 -0.004323 -0.093016 -0.088679 0.32098 0.98584 10.74107 0.004323 -0.093016 0.088679 3.41944 2.60337 22.71272 0.004323 0.093016 0.088679 10.88188 2.60337 13.18184 -0.004323 0.093016 -0.088679 7.28638 0.22285 -0.11771 -0.066672 0.028007 -0.014924 0.81803 0.22285 12.06897 0.066672 0.028007 0.014924 7.73146 3.36636 0.05655 0.066672 -0.028007 0.014924 10.38484 3.36636 11.85393 -0.066672 -0.028007 -0.014924 7.13184 0.72031 7.36299 0.028361 0.006757 -0.019759 0.97257 0.72031 4.58826 -0.028361 0.006757 0.019759 4.07103 2.86890 16.55991 -0.028361 -0.006757 0.019759 10.23030 2.86890 19.33464 0.028361 -0.006757 -0.019759 8.18954 1.85382 7.12546 -0.027215 -0.019664 -0.043776 9.92677 1.85382 4.78502 0.027215 -0.019664 0.043776 3.01333 1.73538 16.79744 0.027215 0.019664 0.043776 1.27610 1.73538 19.13789 -0.027215 0.019664 -0.043776 3.10799 0.94928 7.20726 -0.036457 0.053056 -0.007230 4.99642 0.94928 4.74400 0.036457 0.053056 0.007230 8.09488 2.63993 16.71565 0.036457 -0.053056 0.007230 6.20645 2.63993 19.17890 -0.036457 -0.053056 -0.007230 1.88136 1.55242 6.38177 -0.088374 -0.038122 -0.083533 6.22305 1.55242 5.56949 0.088374 -0.038122 0.083533 -0.69038 2.03679 17.58192 0.088374 0.038122 0.083533 4.97982 2.03679 18.35341 -0.088374 0.038122 -0.083533 2.73805 2.33986 3.78174 0.008736 0.057376 -0.032307 5.36635 2.33986 8.16951 -0.008736 0.057376 0.032307 -1.54708 1.24935 20.18194 -0.008736 -0.057376 0.032307 5.83651 1.24935 15.75339 0.008736 -0.057376 -0.032307 7.80392 0.36489 3.68797 0.004356 -0.067088 -0.003679 0.30049 0.36489 8.26329 -0.004356 -0.067088 0.003679 3.39895 3.22432 20.23493 -0.004356 0.067088 0.003679 10.90238 3.22432 15.65962 0.004356 0.067088 -0.003679 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5716899703 eV energy without entropy= -511.5716899703 energy(sigma->0) = -511.57168997 d Force = 0.4727399E-02[-0.359E-03, 0.981E-02] d Energy = 0.4537607E-02 0.190E-03 d Force =-0.3271628E+01[-0.327E+01,-0.327E+01] d Ewald =-0.2818301E+01-0.453E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7522607E-02 (-0.7651037E-01) number of electron 319.9999996 magnetization augmentation part 24.5128891 magnetization free energy = -0.505813934027E+03 energy without entropy= -0.505813934027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1027316E-02 (-0.1419077E-02) number of electron 319.9999996 magnetization augmentation part 24.5123390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 1.0679 free energy = -0.505814961343E+03 energy without entropy= -0.505814961343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1585829E-03 (-0.3794455E-04) number of electron 319.9999996 magnetization augmentation part 24.5123390 magnetization free energy = -0.505814802760E+03 energy without entropy= -0.505814802760E+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 -38.9812 2 -38.9812 3 -39.2835 4 -39.2835 5 -95.7325 6 -95.7325 7 -95.7325 8 -95.7325 9 -75.4157 10 -75.4157 11 -75.4157 12 -75.4157 13 -75.3415 14 -75.3415 15 -75.3415 16 -75.3415 17 -75.3199 18 -75.3199 19 -75.3199 20 -75.3199 21 -75.3908 22 -75.3908 23 -75.3908 24 -75.3908 25 -75.3368 26 -75.3368 27 -75.3368 28 -75.3368 29 -75.1574 30 -75.1573 31 -75.1574 32 -75.1573 33 -75.4019 34 -75.4019 35 -75.4019 36 -75.4019 37 -75.7579 38 -75.7579 39 -75.7579 40 -75.7579 41 -75.4234 42 -75.4234 43 -75.4234 44 -75.4234 45 -75.4847 46 -75.4847 47 -75.4847 48 -75.4847 49 -38.9050 50 -38.9050 51 -38.9050 52 -38.9050 53 -38.8751 54 -38.8751 55 -38.8751 56 -38.8751 57 -38.6365 58 -38.6366 59 -38.6365 60 -38.6366 61 -38.7909 62 -38.7909 63 -38.7909 64 -38.7909 65 -39.0246 66 -39.0245 67 -39.0246 68 -39.0245 69 -39.0265 70 -39.0264 71 -39.0265 72 -39.0264 73 -39.2016 74 -39.2017 75 -39.2016 76 -39.2017 77 -38.9429 78 -38.9429 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18.35221 -0.013739 0.012189 -0.049714 2.73764 2.34134 3.78066 0.008268 0.047860 -0.036163 5.36547 2.34134 8.17158 -0.008268 0.047860 0.036163 -1.54604 1.24846 20.18444 -0.008268 -0.047860 0.036163 5.83588 1.24846 15.75311 0.008268 -0.047860 -0.036163 7.80229 0.36458 3.68695 0.004561 -0.035979 -0.021337 0.30082 0.36458 8.26529 -0.004561 -0.035979 0.021337 3.39906 3.22522 20.23773 -0.004561 0.035979 0.021337 10.90052 3.22522 15.65940 0.004561 0.035979 -0.021337 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5793931488 eV energy without entropy= -511.5793931488 energy(sigma->0) = -511.57939315 d Force = 0.7725306E-02[ 0.591E-02, 0.954E-02] d Energy = 0.7703178E-02 0.221E-04 d Force = 0.1216575E+01[ 0.121E+01, 0.122E+01] d Ewald = 0.1348112E+01-0.132E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007703 1 .order -0.007817 -0.009615 -0.006020 (g-gl).g = 0.326E-01 g.g = 0.387E-01 gl.gl = 0.342E-01 g(Force) = 0.385E-01 g(Stress)= 0.127E-03 ortho =-0.554E-03 gamma = 0.95392 trial = 0.25210 opt step = 0.67416 (harmonic = 0.67416) maximal distance =0.00694173 next E = -511.584547 (d E = -0.01286) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3875611E-02 (-0.2154334E+00) number of electron 319.9999995 magnetization augmentation part 24.5119230 magnetization free energy = -0.505818836955E+03 energy without entropy= -0.505818836955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2917028E-02 (-0.3990929E-02) number of electron 319.9999995 magnetization augmentation part 24.5123389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0663 1.0663 free energy = -0.505821753982E+03 energy without entropy= -0.505821753982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4747808E-03 (-0.1026210E-03) number of electron 319.9999995 magnetization augmentation part 24.5123389 magnetization free energy = -0.505821279201E+03 energy without entropy= -0.505821279201E+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 -38.9900 2 -38.9900 3 -39.2963 4 -39.2963 5 -95.7305 6 -95.7305 7 -95.7305 8 -95.7305 9 -75.4119 10 -75.4118 11 -75.4119 12 -75.4118 13 -75.3484 14 -75.3484 15 -75.3484 16 -75.3484 17 -75.3230 18 -75.3230 19 -75.3230 20 -75.3230 21 -75.3733 22 -75.3734 23 -75.3733 24 -75.3734 25 -75.3312 26 -75.3312 27 -75.3312 28 -75.3312 29 -75.1483 30 -75.1483 31 -75.1483 32 -75.1483 33 -75.3984 34 -75.3984 35 -75.3984 36 -75.3984 37 -75.7742 38 -75.7742 39 -75.7742 40 -75.7742 41 -75.4280 42 -75.4280 43 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5837947719 eV energy without entropy= -511.5837947719 energy(sigma->0) = -511.58379477 d Force = 0.4501995E-02[-0.889E-03, 0.989E-02] d Energy = 0.4401623E-02 0.100E-03 d Force = 0.2025476E+01[ 0.202E+01, 0.203E+01] d Ewald = 0.2245799E+01-0.220E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5331018E-02 (-0.1310816E+00) number of electron 319.9999994 magnetization augmentation part 24.5091530 magnetization free energy = -0.505827085000E+03 energy without entropy= -0.505827085000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1549182E-02 (-0.2393137E-02) number of electron 319.9999994 magnetization augmentation part 24.5122894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9042 0.9042 free energy = -0.505828634181E+03 energy without entropy= -0.505828634181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2799291E-03 (-0.6562133E-04) number of electron 319.9999994 magnetization augmentation part 24.5122894 magnetization free energy = -0.505828354252E+03 energy without entropy= -0.505828354252E+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 -38.9999 2 -38.9999 3 -39.3077 4 -39.3077 5 -95.7312 6 -95.7312 7 -95.7312 8 -95.7312 9 -75.4059 10 -75.4059 11 -75.4059 12 -75.4059 13 -75.3445 14 -75.3445 15 -75.3445 16 -75.3445 17 -75.3342 18 -75.3342 19 -75.3342 20 -75.3342 21 -75.3746 22 -75.3746 23 -75.3746 24 -75.3746 25 -75.3246 26 -75.3246 27 -75.3246 28 -75.3246 29 -75.1427 30 -75.1427 31 -75.1427 32 -75.1427 33 -75.3978 34 -75.3978 35 -75.3978 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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: 2829686 Edisp (eV): -5.76206 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 458.46911 458.46911 458.46911 Ewald -3665.65316 -3102.04543 -3771.48609 0.00000 -0.00000 997.91275 Hartree 2581.51759 2825.83038 2577.34631 0.00002 -0.00001 413.33339 E(xc) -1474.19782 -1471.64477 -1474.73949 0.00019 0.00003 3.48496 Local -3414.37546 -4143.13900 -3335.52993 0.00210 -0.00001 -1257.79351 n-local -850.59377 -852.89802 -853.49435 -0.00020 0.00048 3.59244 augment 214.72420 209.90812 216.75491 -0.00124 -0.00015 -9.85670 Kinetic 6156.96263 6083.66746 6190.13919 -0.00060 0.00021 -150.61461 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.97728 -7.83166 -8.16314 0.00000 0.00000 0.21961 ------------------------------------------------------------------------------------- Total -1.12397 0.31618 -0.70348 0.00000 0.00000 0.27835 in kB -2.09089 0.58818 -1.30867 0.00000 0.00000 0.51780 external pressure = -0.94 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 861.26 direct lattice vectors reciprocal lattice vectors 10.002161210 0.000000000 -0.039327683 0.100040830 -0.139208807 0.015879611 5.001080605 3.591726772 -0.019663841 0.000000000 0.278417615 0.000000000 -3.807771564 0.000000000 23.988788339 0.000164009 0.000000000 0.041712174 length of vectors 10.002238527 6.157247363 24.289114645 0.172161034 0.278417615 0.041712496 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.000000 -1.90389 -0.00000 11.99439 -0.000000 -0.000000 -0.000000 4.04914 3.17393 5.97753 -0.000000 -0.099904 -0.000000 7.14633 0.41780 17.95226 0.000000 0.099904 -0.000000 8.22951 3.21059 2.92031 -0.021205 -0.028132 -0.011593 9.87093 3.21059 8.99542 0.021205 -0.028132 0.011593 2.96596 0.38114 21.00948 0.021205 0.028132 0.011593 1.32454 0.38114 14.93437 -0.021205 0.028132 -0.011593 2.22444 0.68384 3.25445 0.004327 0.023611 0.007619 5.87384 0.68384 8.70062 -0.004327 0.023611 -0.007619 8.97103 2.90789 20.67535 -0.004327 -0.023611 -0.007619 5.32163 2.90789 15.22918 0.004327 -0.023611 0.007619 9.25735 3.15785 3.98685 0.033564 0.040428 0.014215 8.84309 3.15785 7.92889 -0.033564 0.040428 -0.014215 1.93812 0.43388 19.94295 -0.033564 -0.040428 -0.014215 2.35238 0.43388 16.00090 0.033564 -0.040428 0.014215 8.86704 3.52738 1.59805 -0.017061 -0.016238 0.044553 9.23340 3.52738 10.31769 0.017061 -0.016238 -0.044553 2.32843 0.06435 22.33174 0.017061 0.016238 -0.044553 1.96207 0.06435 13.61211 -0.017061 0.016238 0.044553 7.53939 1.88972 2.80612 0.011808 -0.014594 -0.033410 10.56105 1.88972 9.10962 -0.011808 -0.014594 0.033410 3.65608 1.70201 21.12368 -0.011808 0.014594 0.033410 0.63442 1.70201 14.82017 0.011808 0.014594 -0.033410 10.73283 1.57883 1.06825 -0.017998 0.026813 0.010260 7.36760 1.57883 10.84749 0.017998 0.026813 -0.010260 0.46264 2.01290 22.86154 0.017998 -0.026813 -0.010260 3.82787 2.01290 13.08231 -0.017998 -0.026813 0.010260 5.10208 2.35775 1.63276 -0.021520 -0.028121 0.012454 2.99619 2.35775 10.32230 0.021520 -0.028121 -0.012454 6.09339 1.23398 22.29703 0.021520 0.028121 -0.012454 8.19928 1.23398 13.60749 -0.021520 0.028121 0.012454 8.03359 0.38282 0.48171 0.008183 -0.016142 -0.054647 0.06468 0.38282 11.47336 -0.008183 -0.016142 0.054647 -1.83920 -0.38282 23.46775 -0.008183 0.016142 0.054647 6.12971 -0.38282 12.47611 0.008183 0.016142 -0.054647 7.75386 1.06752 6.68918 -0.060433 0.020395 -0.054227 10.34658 1.06752 5.22656 0.060433 0.020395 0.054227 3.44161 2.52421 17.24062 0.060433 -0.020395 0.054227 0.84890 2.52421 18.70324 -0.060433 -0.020395 -0.054227 2.75663 1.76347 6.75893 -0.060014 -0.028541 -0.032141 5.34165 1.76347 5.19614 0.060014 -0.028541 0.032141 8.43884 1.82826 17.17087 0.060014 0.028541 0.032141 5.85382 1.82826 18.73366 -0.060014 0.028541 -0.032141 12.86865 3.17209 4.25726 -0.008513 -0.007541 0.021407 5.23178 3.17209 7.65848 0.008513 -0.007541 -0.021407 -1.67318 0.41964 19.67254 0.008513 0.007541 -0.021407 5.96369 0.41964 16.27132 -0.008513 0.007541 0.021407 1.25509 1.34596 1.90959 0.031521 -0.022038 0.007435 6.84319 1.34596 10.04548 -0.031521 -0.022038 -0.007435 -0.06178 2.24577 22.05954 -0.031521 0.022038 -0.007435 4.35228 2.24577 13.88432 0.031521 0.022038 0.007435 10.12549 2.32100 1.30398 -0.041101 0.026848 -0.036027 7.97494 2.32100 10.61176 0.041101 0.026848 0.036027 1.06998 1.27073 22.62582 0.041101 -0.026848 0.036027 3.22053 1.27073 13.31804 -0.041101 -0.026848 -0.036027 4.61562 1.49756 1.58310 -0.040418 0.012829 -0.020977 3.48266 1.49756 10.37196 0.040418 0.012829 0.020977 6.57985 2.09417 22.34669 0.040418 -0.012829 0.020977 7.71281 2.09417 13.55783 -0.040418 -0.012829 -0.020977 5.92176 2.18132 2.14976 0.012890 0.002180 0.007671 2.17651 2.18132 9.80530 -0.012890 0.002180 -0.007671 5.27371 1.41040 21.78003 -0.012890 -0.002180 -0.007671 9.01896 1.41040 14.12449 0.012890 -0.002180 0.007671 7.77071 0.98274 1.21232 -0.041553 0.015464 0.028544 0.32757 0.98274 10.74275 0.041553 0.015464 -0.028544 3.42476 2.60899 22.71748 0.041553 -0.015464 -0.028544 10.86790 2.60899 13.18705 -0.041553 -0.015464 0.028544 7.27161 0.22750 -0.11691 -0.024346 0.033811 0.008052 0.82667 0.22750 12.07198 0.024346 0.033811 -0.008052 7.73163 3.36423 0.05792 0.024346 -0.033811 -0.008052 10.36880 3.36423 11.85782 -0.024346 -0.033811 0.008052 7.12314 0.72214 7.36785 -0.022452 -0.036769 0.089115 0.97513 0.72214 4.58721 0.022452 -0.036769 -0.089115 4.07233 2.86958 16.56194 0.022452 0.036769 -0.089115 10.22034 2.86958 19.34258 -0.022452 0.036769 0.089115 8.17597 1.85935 7.12370 0.027713 0.028423 0.034018 9.92447 1.85935 4.79204 -0.027713 0.028423 -0.034018 3.01950 1.73238 16.80609 -0.027713 -0.028423 -0.034018 1.27100 1.73238 19.13776 0.027713 -0.028423 0.034018 3.09840 0.95099 7.20986 -0.002055 0.030351 0.018126 4.99988 0.95099 4.74521 0.002055 0.030351 -0.018126 8.09707 2.64073 16.71994 0.002055 -0.030351 -0.018126 6.19559 2.64073 19.18459 -0.002055 -0.030351 0.018126 1.87796 1.54666 6.37444 -0.002697 0.004312 -0.035665 6.22031 1.54666 5.58062 0.002697 0.004312 0.035665 -0.68465 2.04507 17.59468 0.002697 -0.004312 0.035665 4.97516 2.04507 18.34917 -0.002697 -0.004312 -0.035665 2.73619 2.34609 3.77703 0.004381 0.003075 -0.048426 5.36209 2.34609 8.17804 -0.004381 0.003075 0.048426 -1.54288 1.24564 20.19210 -0.004381 -0.003075 0.048426 5.83338 1.24564 15.75176 0.004381 -0.003075 -0.048426 7.79659 0.36407 3.68335 0.009054 0.015426 -0.034763 0.30169 0.36407 8.27172 -0.009054 0.015426 0.034763 3.39888 3.22766 20.24645 -0.009054 -0.015426 0.034763 10.89378 3.22766 15.65808 0.009054 -0.015426 -0.034763 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5904095702 eV energy without entropy= -511.5904095702 energy(sigma->0) = -511.59040957 d Force = 0.6557438E-02[ 0.407E-02, 0.904E-02] d Energy = 0.6614798E-02-0.574E-04 d Force = 0.4569165E+01[ 0.456E+01, 0.458E+01] d Ewald = 0.5074484E+01-0.505E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006615 1 .order -0.007075 -0.009566 -0.004584 (g-gl).g = 0.313E-01 g.g = 0.292E-01 gl.gl = 0.387E-01 g(Force) = 0.286E-01 g(Stress)= 0.609E-03 ortho =-0.932E-03 gamma = 0.80910 trial = 0.33651 opt step = 0.64616 (harmonic = 0.64616) maximal distance =0.00751157 next E = -511.592979 (d E = -0.00918) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4389412E-03 (-0.1098973E+00) number of electron 319.9999991 magnetization augmentation part 24.5077638 magnetization free energy = -0.505829073122E+03 energy without entropy= -0.505829073122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1229540E-02 (-0.1952523E-02) number of electron 319.9999991 magnetization augmentation part 24.5108173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 0.9135 free energy = -0.505830302663E+03 energy without entropy= -0.505830302663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2266759E-03 (-0.5556893E-04) number of electron 319.9999991 magnetization augmentation part 24.5108173 magnetization free energy = -0.505830075987E+03 energy without entropy= -0.505830075987E+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 -39.0134 2 -39.0134 3 -39.3147 4 -39.3147 5 -95.7357 6 -95.7357 7 -95.7357 8 -95.7357 9 -75.4013 10 -75.4013 11 -75.4013 12 -75.4013 13 -75.3408 14 -75.3408 15 -75.3408 16 -75.3408 17 -75.3469 18 -75.3469 19 -75.3469 20 -75.3469 21 -75.3772 22 -75.3772 23 -75.3772 24 -75.3772 25 -75.3223 26 -75.3223 27 -75.3223 28 -75.3223 29 -75.1425 30 -75.1425 31 -75.1425 32 -75.1425 33 -75.4012 34 -75.4012 35 -75.4012 36 -75.4012 37 -75.7569 38 -75.7569 39 -75.7569 40 -75.7569 41 -75.4327 42 -75.4328 43 -75.4327 44 -75.4328 45 -75.4930 46 -75.4930 47 -75.4930 48 -75.4930 49 -38.9001 50 -38.9001 51 -38.9001 52 -38.9001 53 -38.8667 54 -38.8667 55 -38.8667 56 -38.8667 57 -38.6335 58 -38.6336 59 -38.6335 60 -38.6336 61 -38.7743 62 -38.7743 63 -38.7743 64 -38.7743 65 -39.0462 66 -39.0462 67 -39.0462 68 -39.0462 69 -39.0248 70 -39.0248 71 -39.0248 72 -39.0248 73 -39.2101 74 -39.2102 75 -39.2101 76 -39.2102 77 -38.9663 78 -38.9662 79 -38.9663 80 -38.9662 81 -38.8131 82 -38.8132 83 -38.8131 84 -38.8132 85 -39.0867 86 -39.0867 87 -39.0867 88 -39.0867 89 -39.0582 90 -39.0583 91 -39.0582 92 -39.0583 93 -38.9802 94 -38.9801 95 -38.9802 96 -38.9801 E-fermi : -1.2111 XC(G=0): -8.3179 alpha+bet : -6.7619 Fermi energy: -1.2111031182 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0954 2.00000 2 -24.0943 2.00000 3 -24.0932 2.00000 4 -24.0920 2.00000 5 -20.6500 2.00000 6 -20.6436 2.00000 7 -20.4561 2.00000 8 -20.4264 2.00000 9 -20.3445 2.00000 10 -20.3237 2.00000 11 -20.2079 2.00000 12 -20.2023 2.00000 13 -20.1824 2.00000 14 -20.1780 2.00000 15 -20.1674 2.00000 16 -20.1461 2.00000 17 -20.0961 2.00000 18 -20.0889 2.00000 19 -20.0866 2.00000 20 -20.0737 2.00000 21 -20.0550 2.00000 22 -20.0414 2.00000 23 -20.0039 2.00000 24 -20.0007 2.00000 25 -19.9756 2.00000 26 -19.9527 2.00000 27 -19.8699 2.00000 28 -19.8597 2.00000 29 -19.8190 2.00000 30 -19.8164 2.00000 31 -19.8092 2.00000 32 -19.7999 2.00000 33 -19.7461 2.00000 34 -19.7374 2.00000 35 -19.7331 2.00000 36 -19.7300 2.00000 37 -19.6816 2.00000 38 -19.6658 2.00000 39 -19.6577 2.00000 40 -19.6405 2.00000 41 -10.0209 2.00000 42 -9.9854 2.00000 43 -9.9657 2.00000 44 -9.9281 2.00000 45 -8.7985 2.00000 46 -8.7859 2.00000 47 -8.6494 2.00000 48 -8.6303 2.00000 49 -8.6155 2.00000 50 -8.6077 2.00000 51 -8.5583 2.00000 52 -8.5384 2.00000 53 -8.4341 2.00000 54 -8.4231 2.00000 55 -8.4101 2.00000 56 -8.3731 2.00000 57 -8.3401 2.00000 58 -8.3334 2.00000 59 -8.2464 2.00000 60 -8.2036 2.00000 61 -8.0641 2.00000 62 -8.0637 2.00000 63 -8.0498 2.00000 64 -8.0144 2.00000 65 -7.9049 2.00000 66 -7.9013 2.00000 67 -7.8667 2.00000 68 -7.8518 2.00000 69 -7.2436 2.00000 70 -7.2268 2.00000 71 -7.1996 2.00000 72 -7.1934 2.00000 73 -7.0425 2.00000 74 -6.9765 2.00000 75 -6.8465 2.00000 76 -6.7520 2.00000 77 -6.6340 2.00000 78 -6.6089 2.00000 79 -6.4908 2.00000 80 -6.4852 2.00000 81 -6.0316 2.00000 82 -6.0246 2.00000 83 -5.9630 2.00000 84 -5.9500 2.00000 85 -5.4901 2.00000 86 -5.4730 2.00000 87 -5.3222 2.00000 88 -5.2988 2.00000 89 -5.1126 2.00000 90 -5.1089 2.00000 91 -4.9442 2.00000 92 -4.8713 2.00000 93 -4.8529 2.00000 94 -4.8160 2.00000 95 -4.8028 2.00000 96 -4.7433 2.00000 97 -4.6848 2.00000 98 -4.6790 2.00000 99 -4.6558 2.00000 100 -4.5401 2.00000 101 -4.5138 2.00000 102 -4.4824 2.00000 103 -4.3841 2.00000 104 -4.3584 2.00000 105 -3.8783 2.00000 106 -3.8385 2.00000 107 -3.8030 2.00000 108 -3.8005 2.00000 109 -3.7824 2.00000 110 -3.7468 2.00000 111 -3.7346 2.00000 112 -3.7259 2.00000 113 -3.6420 2.00000 114 -3.6249 2.00000 115 -3.5722 2.00000 116 -3.5150 2.00000 117 -3.4549 2.00000 118 -3.4390 2.00000 119 -3.4359 2.00000 120 -3.4286 2.00000 121 -3.3956 2.00000 122 -3.3945 2.00000 123 -3.3773 2.00000 124 -3.3732 2.00000 125 -3.1381 2.00000 126 -3.1289 2.00000 127 -3.1046 2.00000 128 -3.1020 2.00000 129 -2.8620 2.00000 130 -2.8594 2.00000 131 -2.4832 2.00000 132 -2.4805 2.00000 133 -2.4359 2.00000 134 -2.4238 2.00000 135 -2.4174 2.00000 136 -2.4001 2.00000 137 -2.2984 2.00000 138 -2.2641 2.00000 139 -2.2361 2.00000 140 -2.2325 2.00000 141 -2.2074 2.00000 142 -2.1340 2.00000 143 -2.1047 2.00000 144 -2.0555 2.00000 145 -1.8715 2.00000 146 -1.8606 2.00000 147 -1.8569 2.00000 148 -1.8179 2.00000 149 -1.7718 2.00000 150 -1.7676 2.00000 151 -1.7605 2.00000 152 -1.7483 2.00000 153 -1.7373 2.00000 154 -1.7352 2.00000 155 -1.7310 2.00000 156 -1.7217 2.00000 157 -1.7003 2.00000 158 -1.6479 2.00000 159 -1.5819 2.00000 160 -1.5583 2.00000 161 3.8197 0.00000 162 4.2488 0.00000 163 4.3009 0.00000 164 5.1390 0.00000 165 5.6677 0.00000 166 6.3185 0.00000 167 6.7805 0.00000 168 6.8332 0.00000 169 6.8668 0.00000 170 7.0244 0.00000 171 7.0521 0.00000 172 7.1514 0.00000 173 7.1591 0.00000 174 7.1779 0.00000 175 7.2459 0.00000 176 7.2628 0.00000 177 7.3570 0.00000 178 7.3977 0.00000 179 7.5548 0.00000 180 7.7517 0.00000 181 7.7594 0.00000 182 7.8495 0.00000 183 7.9291 0.00000 184 7.9819 0.00000 185 8.1043 0.00000 186 8.1247 0.00000 187 8.1861 0.00000 188 8.2646 0.00000 189 8.4437 0.00000 190 8.4757 0.00000 191 8.5350 0.00000 192 8.6181 0.00000 193 8.6193 0.00000 194 8.6674 0.00000 195 8.9416 0.00000 196 8.9544 0.00000 197 8.9784 0.00000 198 9.1140 0.00000 199 9.1259 0.00000 200 9.1590 0.00000 201 9.1754 0.00000 202 9.3128 0.00000 203 9.3547 0.00000 204 9.4301 0.00000 205 9.4926 0.00000 206 9.5237 0.00000 207 9.5596 0.00000 208 9.5716 0.00000 209 9.7509 0.00000 210 9.7577 0.00000 211 9.7798 0.00000 212 9.7978 0.00000 213 10.0391 0.00000 214 10.1958 0.00000 215 10.2480 0.00000 216 10.2704 0.00000 217 10.3102 0.00000 218 10.3846 0.00000 219 10.3943 0.00000 220 10.4787 0.00000 221 10.5775 0.00000 222 10.6037 0.00000 223 10.6118 0.00000 224 10.6897 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0899 2.00000 2 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0.1489897E-02[-0.769E-03, 0.375E-02] d Energy = 0.1304710E-02 0.185E-03 d Force = 0.4186077E+01[ 0.418E+01, 0.419E+01] d Ewald = 0.4649829E+01-0.464E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3509123E-02 (-0.5745996E-01) number of electron 319.9999991 magnetization augmentation part 24.4907847 magnetization free energy = -0.505833811785E+03 energy without entropy= -0.505833811785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1472593E-03 (-0.9477943E-03) number of electron 319.9999991 magnetization augmentation part 24.4907847 magnetization free energy = -0.505833664526E+03 energy without entropy= -0.505833664526E+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 -39.0165 2 -39.0165 3 -39.3116 4 -39.3116 5 -95.7324 6 -95.7324 7 -95.7324 8 -95.7324 9 -75.3990 10 -75.3990 11 -75.3990 12 -75.3990 13 -75.3333 14 -75.3333 15 -75.3333 16 -75.3333 17 -75.3474 18 -75.3474 19 -75.3474 20 -75.3474 21 -75.3782 22 -75.3782 23 -75.3782 24 -75.3782 25 -75.3087 26 -75.3087 27 -75.3087 28 -75.3087 29 -75.1336 30 -75.1336 31 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-0.000000 -1.89998 -0.00000 11.99233 -0.000000 0.000000 -0.000000 4.04657 3.17149 5.97741 -0.000000 -0.066389 -0.000000 7.14314 0.42198 17.95099 0.000000 0.066389 -0.000000 8.22310 3.21139 2.92007 -0.023362 -0.003347 0.080908 9.86315 3.21139 8.99726 0.023362 -0.003347 -0.080908 2.96661 0.38208 21.00834 0.023362 0.003347 -0.080908 1.32656 0.38208 14.93115 -0.023362 0.003347 0.080908 2.22116 0.68201 3.25521 0.031395 0.021201 -0.031469 5.87197 0.68201 8.69962 -0.031395 0.021201 0.031469 8.96855 2.91147 20.67319 -0.031395 -0.021201 0.031469 5.31773 2.91147 15.22879 0.031395 -0.021201 -0.031469 9.24988 3.16130 3.98980 0.001597 0.027161 -0.059376 8.83637 3.16130 7.92752 -0.001597 0.027161 0.059376 1.93983 0.43217 19.93860 -0.001597 -0.027161 0.059376 2.35334 0.43217 16.00088 0.001597 -0.027161 -0.059376 8.86031 3.52865 1.59729 -0.033082 -0.020581 0.080432 9.22594 3.52865 10.32003 0.033082 -0.020581 -0.080432 2.32940 0.06483 22.33111 0.033082 0.020581 -0.080432 1.96377 0.06483 13.60837 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2.52690 17.23631 0.074160 -0.037020 0.008327 0.85107 2.52690 18.70318 -0.074160 -0.037020 -0.008327 2.74995 1.76368 6.75851 0.024542 0.021868 -0.021269 5.34318 1.76368 5.19632 -0.024542 0.021868 0.021269 8.43976 1.82979 17.16990 -0.024542 -0.021868 0.021269 5.84653 1.82979 18.73208 0.024542 -0.021868 -0.021269 12.85664 3.17456 4.25685 -0.011064 -0.001437 -0.016484 5.22961 3.17456 7.66047 0.011064 -0.001437 0.016484 -1.66693 0.41892 19.67155 0.011064 0.001437 0.016484 5.96010 0.41892 16.26793 -0.011064 0.001437 -0.016484 1.25563 1.34852 1.91050 0.003113 -0.003493 -0.003782 6.83750 1.34852 10.04433 -0.003113 -0.003493 0.003782 -0.05904 2.24495 22.05541 -0.003113 0.003493 0.003782 4.35220 2.24495 13.88408 0.003113 0.003493 -0.003782 10.11333 2.32482 1.30451 -0.024920 0.020427 -0.017009 7.97291 2.32482 10.61281 0.024920 0.020427 0.017009 1.07637 1.26866 22.62389 0.024920 -0.020427 0.017009 3.21679 1.26866 13.31559 -0.024920 -0.020427 -0.017009 4.60790 1.49887 1.58234 -0.034658 -0.012350 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0.026146 0.010563 0.048388 8.16758 1.86350 7.12317 0.007218 -0.031295 0.018038 9.91867 1.86350 4.79416 -0.007218 -0.031295 -0.018038 3.02213 1.72998 16.80524 -0.007218 0.031295 -0.018038 1.27104 1.72998 19.13425 0.007218 0.031295 0.018038 3.09300 0.95316 7.21037 0.003689 0.002589 0.028534 5.00013 0.95316 4.74445 -0.003689 0.002589 -0.028534 8.09671 2.64032 16.71803 -0.003689 -0.002589 -0.028534 6.18958 2.64032 19.18395 0.003689 -0.002589 0.028534 1.87621 1.54416 6.36793 -0.074696 -0.013902 -0.060055 6.21693 1.54416 5.58689 0.074696 -0.013902 0.060055 -0.67961 2.04932 17.59798 0.074696 0.013902 0.060055 4.97278 2.04932 18.34151 -0.074696 0.013902 -0.060055 2.73469 2.34974 3.77209 0.006740 -0.000957 -0.028198 5.35844 2.34974 8.18273 -0.006740 -0.000957 0.028198 -1.53810 1.24373 20.19381 -0.006740 0.000957 0.028198 5.83127 1.24373 15.74567 0.006740 0.000957 -0.028198 7.79041 0.36427 3.67956 0.018332 0.001434 0.007160 0.30272 0.36427 8.27527 -0.018332 0.001434 -0.007160 3.39929 3.22921 20.24885 -0.018332 -0.001434 -0.007160 10.88699 3.22921 15.65314 0.018332 -0.001434 0.007160 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5978450991 eV energy without entropy= -511.5978450991 energy(sigma->0) = -511.59784510 d Force = 0.5203811E-02[ 0.342E-02, 0.699E-02] d Energy = 0.6130819E-02-0.927E-03 d Force = 0.3233671E+01[ 0.323E+01, 0.324E+01] d Ewald = 0.5475456E+01-0.224E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006131 1 .order -0.006605 -0.007977 -0.005233 (g-gl).g = 0.205E-01 g.g = 0.209E-01 gl.gl = 0.292E-01 g(Force) = 0.193E-01 g(Stress)= 0.163E-02 ortho =-0.127E-02 gamma = 0.70334 trial = 0.39844 opt step = 1.15821 (harmonic = 1.15821) maximal distance =0.01060287 next E = -511.603309 (d E = -0.01159) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1119177E-02 (-0.2115203E+00) number of electron 319.9999989 magnetization augmentation part 24.4687609 magnetization free energy = -0.505832692608E+03 energy without entropy= -0.505832692608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.7637902E-03 (-0.3516769E-02) number of electron 319.9999989 magnetization augmentation part 24.4896143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 1.3476 free energy = -0.505831928818E+03 energy without entropy= -0.505831928818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9036703E-03 (-0.3056472E-03) number of electron 319.9999989 magnetization augmentation part 24.4896143 magnetization free energy = -0.505831025148E+03 energy without entropy= -0.505831025148E+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 -39.0202 2 -39.0202 3 -39.3063 4 -39.3063 5 -95.7371 6 -95.7371 7 -95.7371 8 -95.7371 9 -75.4036 10 -75.4036 11 -75.4036 12 -75.4036 13 -75.3302 14 -75.3302 15 -75.3302 16 -75.3302 17 -75.3511 18 -75.3511 19 -75.3511 20 -75.3511 21 -75.3932 22 -75.3932 23 -75.3932 24 -75.3932 25 -75.3000 26 -75.3000 27 -75.3000 28 -75.3000 29 -75.1329 30 -75.1329 31 -75.1329 32 -75.1329 33 -75.3995 34 -75.3994 35 -75.3995 36 -75.3994 37 -75.7250 38 -75.7250 39 -75.7250 40 -75.7250 41 -75.4167 42 -75.4168 43 -75.4167 44 -75.4168 45 -75.4856 46 -75.4856 47 -75.4856 48 -75.4856 49 -38.8595 50 -38.8595 51 -38.8595 52 -38.8595 53 -38.8230 54 -38.8231 55 -38.8230 56 -38.8231 57 -38.6250 58 -38.6250 59 -38.6250 60 -38.6250 61 -38.7407 62 -38.7408 63 -38.7407 64 -38.7408 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-.456E+02 -.422E+02 0.555E+00 0.635E+01 0.463E+01 0.614E-04 -.412E-02 -.102E-01 ----------------------------------------------------------------------------------------------- -.748E-12 0.234E-10 0.214E-10 -.258E-13 -.853E-13 -.739E-12 0.666E-14 -.178E-13 0.151E-13 0.666E-11 -.123E-10 -.731E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 -1.89488 -0.00000 11.98715 -0.000000 0.000000 0.000000 4.04400 3.16763 5.97615 -0.000000 -0.021037 0.000000 7.14055 0.42755 17.94586 0.000000 0.021037 0.000000 8.21523 3.21193 2.92092 0.005376 0.020076 0.123679 9.85564 3.21193 8.99651 -0.005376 0.020076 -0.123679 2.96932 0.38325 21.00109 -0.005376 -0.020076 -0.123679 1.32891 0.38325 14.92550 0.005376 -0.020076 0.123679 2.21886 0.68055 3.25477 0.009657 0.037665 -0.042618 5.86913 0.68055 8.69752 -0.009657 0.037665 0.042618 8.96569 2.91462 20.66724 -0.009657 -0.037665 0.042618 5.31542 2.91462 15.22449 0.009657 -0.037665 -0.042618 9.24173 3.16542 3.99139 -0.010767 -0.007857 -0.076345 8.82914 3.16542 7.92605 0.010767 -0.007857 0.076345 1.94282 0.42976 19.93062 0.010767 0.007857 0.076345 2.35541 0.42976 15.99596 -0.010767 0.007857 -0.076345 8.85178 3.52938 1.59891 -0.021775 -0.011529 0.051205 9.21909 3.52938 10.31852 0.021775 -0.011529 -0.051205 2.33277 0.06579 22.32310 0.021775 0.011529 -0.051205 1.96546 0.06579 13.60349 -0.021775 0.011529 0.051205 7.52576 1.89132 2.80732 0.029374 -0.039749 -0.040402 10.54510 1.89132 9.11011 -0.029374 -0.039749 0.040402 3.65879 1.70386 21.11469 -0.029374 0.039749 0.040402 0.63945 1.70386 14.81190 0.029374 0.039749 -0.040402 10.71079 1.58637 1.07562 -0.000786 -0.035774 0.001509 7.36007 1.58637 10.84181 0.000786 -0.035774 -0.001509 0.47376 2.00881 22.84639 0.000786 0.035774 -0.001509 3.82448 2.00881 13.08020 -0.000786 0.035774 0.001509 5.09007 2.35632 1.63999 0.022562 0.047062 -0.014745 2.99793 2.35632 10.31230 -0.022562 0.047062 0.014745 6.09448 1.23886 22.28202 -0.022562 -0.047062 0.014745 8.18662 1.23886 13.60971 0.022562 -0.047062 -0.014745 8.01491 0.38822 0.47846 -0.058368 0.096239 0.128464 0.07308 0.38822 11.47383 0.058368 0.096239 -0.128464 -1.82180 -0.38822 23.46098 0.058368 -0.096239 -0.128464 6.12003 -0.38822 12.46561 -0.058368 -0.096239 0.128464 7.73976 1.06609 6.69263 -0.090901 0.091054 0.113900 10.33111 1.06609 5.22481 0.090901 0.091054 -0.113900 3.44479 2.52909 17.22938 0.090901 -0.091054 -0.113900 0.85344 2.52909 18.69720 -0.090901 -0.091054 0.113900 2.74545 1.76386 6.75700 -0.097513 0.064451 -0.105276 5.34254 1.76386 5.19529 0.097513 0.064451 0.105276 8.43910 1.83132 17.16501 0.097513 -0.064451 0.105276 5.84201 1.83132 18.72672 -0.097513 -0.064451 -0.105276 12.84342 3.17723 4.25699 -0.022966 -0.043117 -0.108175 5.22744 3.17723 7.66045 0.022966 -0.043117 0.108175 -1.65887 0.41794 19.66502 0.022966 0.043117 0.108175 5.95711 0.41794 16.26156 -0.022966 0.043117 -0.108175 1.25653 1.35056 1.91119 -0.043478 0.024923 -0.042666 6.83146 1.35056 10.04110 0.043478 0.024923 0.042666 -0.05485 2.24462 22.04568 0.043478 -0.024923 0.042666 4.35309 2.24462 13.88090 -0.043478 -0.024923 -0.042666 10.09950 2.32911 1.30518 0.017770 -0.020565 -0.005506 7.97136 2.32911 10.61225 -0.017770 -0.020565 0.005506 1.08505 1.26607 22.61683 -0.017770 0.020565 0.005506 3.21319 1.26607 13.30976 0.017770 0.020565 -0.005506 4.59931 1.49997 1.58135 -0.016597 -0.013836 -0.002022 3.48868 1.49997 10.37094 0.016597 -0.013836 0.002022 6.58524 2.09521 22.34066 0.016597 0.013836 0.002022 7.69587 2.09521 13.55106 -0.016597 0.013836 -0.002022 5.91305 2.17574 2.15367 -0.062913 0.001475 -0.026643 2.17494 2.17574 9.79862 0.062913 0.001475 0.026643 5.27150 1.41944 21.76834 0.062913 -0.001475 0.026643 9.00961 1.41944 14.12339 -0.062913 -0.001475 -0.026643 7.74733 0.98141 1.21841 0.046626 -0.083297 -0.095628 0.34066 0.98141 10.73388 -0.046626 -0.083297 0.095628 3.43722 2.61377 22.70360 -0.046626 0.083297 0.095628 10.84389 2.61377 13.18813 0.046626 0.083297 -0.095628 7.24759 0.23511 -0.11336 -0.011405 0.006429 -0.028167 0.84040 0.23511 12.06565 0.011405 0.006429 0.028167 7.72672 3.36007 0.06107 0.011405 -0.006429 0.028167 10.34415 3.36007 11.85636 -0.011405 -0.006429 -0.028167 7.10807 0.72075 7.37747 0.101868 0.032922 -0.031006 0.97993 0.72075 4.57482 -0.101868 0.032922 0.031006 4.07648 2.87442 16.54454 -0.101868 -0.032922 0.031006 10.20462 2.87442 19.34719 0.101868 -0.032922 -0.031006 8.15954 1.86762 7.12238 -0.039216 -0.132572 -0.029255 9.91132 1.86762 4.79505 0.039216 -0.132572 0.029255 3.02501 1.72756 16.79963 0.039216 0.132572 0.029255 1.27323 1.72756 19.12696 -0.039216 0.132572 -0.029255 3.08803 0.95589 7.20950 0.024062 -0.059645 0.058017 4.99997 0.95589 4.74279 -0.024062 -0.059645 -0.058017 8.09652 2.63929 16.71251 -0.024062 0.059645 -0.058017 6.18458 2.63929 19.17922 0.024062 0.059645 0.058017 1.87259 1.54148 6.35899 0.020956 0.008181 -0.011984 6.21540 1.54148 5.59330 -0.020956 0.008181 0.011984 -0.67091 2.05369 17.59788 -0.020956 -0.008181 0.011984 4.96915 2.05369 18.32870 0.020956 -0.008181 -0.011984 2.73318 2.35274 3.76588 0.018796 0.049527 0.028355 5.35481 2.35274 8.18641 -0.018796 0.049527 -0.028355 -1.53150 1.24244 20.19098 -0.018796 -0.049527 -0.028355 5.82974 1.24244 15.73560 0.018796 -0.049527 0.028355 7.78386 0.36462 3.67565 0.027036 -0.022968 0.057036 0.30414 0.36462 8.27665 -0.027036 -0.022968 -0.057036 3.40069 3.23056 20.24636 -0.027036 0.022968 -0.057036 10.88041 3.23056 15.64536 0.027036 0.022968 0.057036 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6001205842 eV energy without entropy= -511.6001205842 energy(sigma->0) = -511.60012058 d Force =-0.1129273E-03[-0.675E-02, 0.652E-02] d Energy = 0.2275485E-02-0.239E-02 d Force = 0.6133523E+01[ 0.611E+01, 0.615E+01] d Ewald = 0.1041039E+02-0.428E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9456552E-03 (-0.1816763E-01) number of electron 319.9999989 magnetization augmentation part 24.5066082 magnetization free energy = -0.505832874473E+03 energy without entropy= -0.505832874473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.4242414E-04 (-0.3323514E-03) number of electron 319.9999989 magnetization augmentation part 24.5066082 magnetization free energy = -0.505832916898E+03 energy without entropy= -0.505832916898E+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 -39.0273 2 -39.0273 3 -39.3105 4 -39.3105 5 -95.7440 6 -95.7440 7 -95.7440 8 -95.7440 9 -75.4058 10 -75.4058 11 -75.4058 12 -75.4058 13 -75.3342 14 -75.3342 15 -75.3342 16 -75.3342 17 -75.3535 18 -75.3535 19 -75.3535 20 -75.3535 21 -75.3912 22 -75.3912 23 -75.3912 24 -75.3912 25 -75.3063 26 -75.3062 27 -75.3063 28 -75.3062 29 -75.1375 30 -75.1375 31 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55 -8.3947 2.00000 56 -8.3492 2.00000 57 -8.3199 2.00000 58 -8.3055 2.00000 59 -8.2368 2.00000 60 -8.1885 2.00000 61 -8.0402 2.00000 62 -8.0392 2.00000 63 -8.0214 2.00000 64 -7.9829 2.00000 65 -7.9001 2.00000 66 -7.8904 2.00000 67 -7.8692 2.00000 68 -7.8538 2.00000 69 -7.2448 2.00000 70 -7.2298 2.00000 71 -7.2002 2.00000 72 -7.1961 2.00000 73 -7.0415 2.00000 74 -6.9759 2.00000 75 -6.8349 2.00000 76 -6.7405 2.00000 77 -6.6212 2.00000 78 -6.5957 2.00000 79 -6.4783 2.00000 80 -6.4719 2.00000 81 -6.0136 2.00000 82 -6.0093 2.00000 83 -5.9507 2.00000 84 -5.9348 2.00000 85 -5.4771 2.00000 86 -5.4595 2.00000 87 -5.3016 2.00000 88 -5.2770 2.00000 89 -5.1110 2.00000 90 -5.1048 2.00000 91 -4.9266 2.00000 92 -4.8491 2.00000 93 -4.8425 2.00000 94 -4.8242 2.00000 95 -4.7927 2.00000 96 -4.7504 2.00000 97 -4.6853 2.00000 98 -4.6786 2.00000 99 -4.6391 2.00000 100 -4.5161 2.00000 101 -4.5065 2.00000 102 -4.4776 2.00000 103 -4.3612 2.00000 104 -4.3417 2.00000 105 -3.8775 2.00000 106 -3.8380 2.00000 107 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-1.6968 2.00000 158 -1.6432 2.00000 159 -1.5789 2.00000 160 -1.5554 2.00000 161 3.8256 0.00000 162 4.2598 0.00000 163 4.3029 0.00000 164 5.1446 0.00000 165 5.6772 0.00000 166 6.3183 0.00000 167 6.7830 0.00000 168 6.8372 0.00000 169 6.8642 0.00000 170 7.0336 0.00000 171 7.0596 0.00000 172 7.1565 0.00000 173 7.1610 0.00000 174 7.1790 0.00000 175 7.2460 0.00000 176 7.2638 0.00000 177 7.3596 0.00000 178 7.4071 0.00000 179 7.5605 0.00000 180 7.7687 0.00000 181 7.7699 0.00000 182 7.8696 0.00000 183 7.9419 0.00000 184 7.9974 0.00000 185 8.1189 0.00000 186 8.1316 0.00000 187 8.1935 0.00000 188 8.2741 0.00000 189 8.4483 0.00000 190 8.4805 0.00000 191 8.5463 0.00000 192 8.6222 0.00000 193 8.6223 0.00000 194 8.6712 0.00000 195 8.9457 0.00000 196 8.9510 0.00000 197 8.9843 0.00000 198 9.1264 0.00000 199 9.1272 0.00000 200 9.1575 0.00000 201 9.1863 0.00000 202 9.3080 0.00000 203 9.3667 0.00000 204 9.4365 0.00000 205 9.4895 0.00000 206 9.5318 0.00000 207 9.5712 0.00000 208 9.5712 0.00000 209 9.7586 0.00000 210 9.7625 0.00000 211 9.7869 0.00000 212 9.7995 0.00000 213 10.0551 0.00000 214 10.1993 0.00000 215 10.2579 0.00000 216 10.2716 0.00000 217 10.3154 0.00000 218 10.3969 0.00000 219 10.4097 0.00000 220 10.4948 0.00000 221 10.5807 0.00000 222 10.6050 0.00000 223 10.6117 0.00000 224 10.6923 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1043 2.00000 2 -24.1034 2.00000 3 -24.1026 2.00000 4 -24.1013 2.00000 5 -20.5770 2.00000 6 -20.5748 2.00000 7 -20.4428 2.00000 8 -20.4250 2.00000 9 -20.3396 2.00000 10 -20.3289 2.00000 11 -20.2868 2.00000 12 -20.2542 2.00000 13 -20.2292 2.00000 14 -20.1810 2.00000 15 -20.1643 2.00000 16 -20.1424 2.00000 17 -20.1209 2.00000 18 -20.1053 2.00000 19 -20.0879 2.00000 20 -20.0599 2.00000 21 -20.0569 2.00000 22 -20.0493 2.00000 23 -20.0355 2.00000 24 -19.9568 2.00000 25 -19.9460 2.00000 26 -19.9330 2.00000 27 -19.9115 2.00000 28 -19.8841 2.00000 29 -19.7973 2.00000 30 -19.7814 2.00000 31 -19.7694 2.00000 32 -19.7569 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-0.024365 0.019217 -0.044588 10.88232 3.23017 15.64762 0.024365 0.019217 0.044588 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6005788000 eV energy without entropy= -511.6005788000 energy(sigma->0) = -511.60057880 d Force = 0.1298359E-02[ 0.639E-03, 0.196E-02] d Energy = 0.4582158E-03 0.840E-03 d Force =-0.1776406E+01[-0.178E+01,-0.177E+01] d Ewald =-0.3015066E+01 0.124E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6081470E-03 (-0.6743326E-01) number of electron 319.9999985 magnetization augmentation part 24.4844988 magnetization free energy = -0.505833482620E+03 energy without entropy= -0.505833482620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1089787E-03 (-0.1332977E-02) number of electron 319.9999985 magnetization augmentation part 24.4996593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2429 1.2429 free energy = -0.505833373642E+03 energy without entropy= -0.505833373642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2250610E-03 (-0.9743486E-04) number of electron 319.9999985 magnetization augmentation part 24.4996593 magnetization free energy = -0.505833148581E+03 energy without entropy= -0.505833148581E+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 -39.0220 2 -39.0220 3 -39.3090 4 -39.3090 5 -95.7314 6 -95.7314 7 -95.7314 8 -95.7314 9 -75.4001 10 -75.4001 11 -75.4001 12 -75.4001 13 -75.3370 14 -75.3370 15 -75.3370 16 -75.3370 17 -75.3395 18 -75.3395 19 -75.3395 20 -75.3395 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0.000000 -1.89420 -0.00000 11.98393 0.000000 0.000000 0.000000 4.04310 3.16656 5.97463 0.000000 -0.008560 0.000000 7.13910 0.42863 17.94122 -0.000000 0.008560 -0.000000 8.21320 3.21200 2.92162 -0.030810 0.003420 0.039953 9.85340 3.21200 8.99297 0.030810 0.003420 -0.039953 2.96900 0.38319 20.99423 0.030810 -0.003420 -0.039953 1.32880 0.38319 14.92288 -0.030810 -0.003420 0.039953 2.21842 0.68064 3.25349 -0.008345 0.040348 -0.025935 5.86778 0.68064 8.69577 0.008345 0.040348 0.025935 8.96378 2.91455 20.66236 0.008345 -0.040348 0.025935 5.31442 2.91455 15.22008 -0.008345 -0.040348 -0.025935 9.23943 3.16588 3.98971 0.033611 -0.005479 -0.011615 8.82717 3.16588 7.92488 -0.033611 -0.005479 0.011615 1.94277 0.42932 19.92614 -0.033611 0.005479 0.011615 2.35503 0.42932 15.99097 0.033611 0.005479 -0.011615 8.84935 3.52909 1.59929 -0.007580 -0.003744 0.028096 9.21725 3.52909 10.31530 0.007580 -0.003744 -0.028096 2.33285 0.06611 22.31656 0.007580 0.003744 -0.028096 1.96495 0.06611 13.60055 -0.007580 0.003744 0.028096 7.52436 1.89098 2.80607 0.025684 -0.030961 -0.020100 10.54224 1.89098 9.10851 -0.025684 -0.030961 0.020100 3.65784 1.70422 21.10978 -0.025684 0.030961 0.020100 0.63996 1.70422 14.80733 0.025684 0.030961 -0.020100 10.70803 1.58641 1.07568 -0.016555 -0.021965 -0.020011 7.35857 1.58641 10.83891 0.016555 -0.021965 0.020011 0.47417 2.00878 22.84017 0.016555 0.021965 0.020011 3.82363 2.00878 13.07694 -0.016555 0.021965 -0.020011 5.08872 2.35656 1.63989 -0.012440 0.024614 -0.022581 2.99748 2.35656 10.30936 0.012440 0.024614 0.022581 6.09348 1.23863 22.27596 0.012440 -0.024614 0.022581 8.18472 1.23863 13.60649 -0.012440 -0.024614 -0.022581 8.01232 0.38951 0.47913 -0.048371 0.026235 0.018459 0.07388 0.38951 11.47012 0.048371 0.026235 -0.018459 -1.82032 -0.38951 23.45405 0.048371 -0.026235 -0.018459 6.11812 -0.38951 12.46306 -0.048371 -0.026235 0.018459 7.73673 1.06689 6.69209 -0.062988 0.050369 0.034894 10.32987 1.06689 5.22250 0.062988 0.050369 -0.034894 3.44547 2.52830 17.22376 0.062988 -0.050369 -0.034894 0.85233 2.52830 18.69335 -0.062988 -0.050369 0.034894 2.74375 1.76443 6.75440 -0.050277 0.012608 -0.059294 5.34245 1.76443 5.19486 0.050277 0.012608 0.059294 8.43845 1.83076 17.16145 0.050277 -0.012608 0.059294 5.83975 1.83076 18.72099 -0.050277 -0.012608 -0.059294 12.83986 3.17704 4.25480 -0.009738 -0.022155 -0.045271 5.22674 3.17704 7.65978 0.009738 -0.022155 0.045271 -1.65766 0.41815 19.66105 0.009738 0.022155 0.045271 5.95546 0.41815 16.25607 -0.009738 0.022155 -0.045271 1.25609 1.35095 1.91045 -0.030377 0.020123 -0.021410 6.83011 1.35095 10.03880 0.030377 0.020123 0.021410 -0.05429 2.24424 22.04007 0.030377 -0.020123 0.021410 4.35209 2.24424 13.87705 -0.030377 -0.020123 -0.021410 10.09660 2.32941 1.30473 0.018746 -0.022754 -0.004204 7.96999 2.32941 10.60986 -0.018746 -0.022754 0.004204 1.08560 1.26578 22.61112 -0.018746 0.022754 0.004204 3.21221 1.26578 13.30599 0.018746 0.022754 -0.004204 4.59740 1.49989 1.58076 -0.007235 0.002843 0.000471 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-0.015203 0.013042 8.15711 1.86676 7.12039 -0.021430 -0.087598 -0.005062 9.90949 1.86676 4.79419 0.021430 -0.087598 0.005062 3.02509 1.72844 16.79546 0.021430 0.087598 0.005062 1.27271 1.72844 19.12166 -0.021430 0.087598 -0.005062 3.08711 0.95572 7.20835 0.000454 -0.007394 0.028138 4.99909 0.95572 4.74090 -0.000454 -0.007394 -0.028138 8.09509 2.63948 16.70750 -0.000454 0.007394 -0.028138 6.18311 2.63948 19.17495 0.000454 0.007394 0.028138 1.87171 1.54107 6.35614 0.002009 0.004260 -0.021565 6.21449 1.54107 5.59312 -0.002009 0.004260 0.021565 -0.66991 2.05412 17.59438 -0.002009 -0.004260 0.021565 4.96771 2.05412 18.32273 0.002009 -0.004260 -0.021565 2.73278 2.35346 3.76440 0.010260 0.007894 -0.004373 5.35342 2.35346 8.18486 -0.010260 0.007894 0.004373 -1.53098 1.24174 20.18612 -0.010260 -0.007894 0.004373 5.82878 1.24174 15.73099 0.010260 -0.007894 -0.004373 7.78234 0.36441 3.67476 0.022392 0.004973 0.029510 0.30386 0.36441 8.27450 -0.022392 0.004973 -0.029510 3.39986 3.23078 20.24109 -0.022392 -0.004973 -0.029510 10.87834 3.23078 15.64135 0.022392 -0.004973 0.029510 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6062068596 eV energy without entropy= -511.6062068596 energy(sigma->0) = -511.60620686 d Force = 0.4213428E-02[ 0.273E-02, 0.570E-02] d Energy = 0.5628060E-02-0.141E-02 d Force =-0.4962889E+00[-0.504E+00,-0.489E+00] d Ewald = 0.2677027E+01-0.317E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005628 1 .order -0.005396 -0.006821 -0.003972 (g-gl).g = 0.271E-01 g.g = 0.294E-01 gl.gl = 0.209E-01 g(Force) = 0.272E-01 g(Stress)= 0.219E-02 ortho =-0.104E-02 gamma = 1.29809 trial = 0.24299 opt step = 0.58170 (harmonic = 0.58170) maximal distance =0.00768269 next E = -511.608743 (d E = -0.00816) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4151955E-02 (-0.1295289E+00) number of electron 319.9999979 magnetization augmentation part 24.4855075 magnetization free energy = -0.505829221687E+03 energy without entropy= -0.505829221687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4523438E-03 (-0.2471820E-02) number of electron 319.9999979 magnetization augmentation part 24.5062752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 1.3049 free energy = -0.505828769343E+03 energy without entropy= -0.505828769343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.5133964E-03 (-0.2059543E-03) number of electron 319.9999979 magnetization augmentation part 24.5062752 magnetization free energy = -0.505828255947E+03 energy without entropy= -0.505828255947E+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 -39.0153 2 -39.0153 3 -39.3139 4 -39.3139 5 -95.7224 6 -95.7224 7 -95.7224 8 -95.7224 9 -75.3957 10 -75.3957 11 -75.3957 12 -75.3957 13 -75.3453 14 -75.3453 15 -75.3453 16 -75.3453 17 -75.3219 18 -75.3219 19 -75.3219 20 -75.3219 21 -75.3717 22 -75.3718 23 -75.3717 24 -75.3718 25 -75.2826 26 -75.2826 27 -75.2826 28 -75.2826 29 -75.1215 30 -75.1214 31 -75.1215 32 -75.1214 33 -75.3873 34 -75.3873 35 -75.3873 36 -75.3873 37 -75.7219 38 -75.7218 39 -75.7219 40 -75.7218 41 -75.4110 42 -75.4111 43 -75.4110 44 -75.4111 45 -75.4840 46 -75.4840 47 -75.4840 48 -75.4840 49 -38.8593 50 -38.8594 51 -38.8593 52 -38.8594 53 -38.7927 54 -38.7927 55 -38.7927 56 -38.7927 57 -38.5971 58 -38.5971 59 -38.5971 60 -38.5971 61 -38.7381 62 -38.7381 63 -38.7381 64 -38.7381 65 -39.0439 66 -39.0439 67 -39.0439 68 -39.0439 69 -38.9802 70 -38.9802 71 -38.9802 72 -38.9802 73 -39.1388 74 -39.1389 75 -39.1388 76 -39.1389 77 -38.9170 78 -38.9169 79 -38.9170 80 -38.9169 81 -38.7956 82 -38.7957 83 -38.7956 84 -38.7957 85 -38.9862 86 -38.9862 87 -38.9862 88 -38.9862 89 -39.0527 90 -39.0528 91 -39.0527 92 -39.0528 93 -38.9641 94 -38.9641 95 -38.9641 96 -38.9641 E-fermi : -1.2682 XC(G=0): -8.3334 alpha+bet : -6.7825 Fermi energy: -1.2682182098 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1225 2.00000 2 -24.1213 2.00000 3 -24.1202 2.00000 4 -24.1190 2.00000 5 -20.6104 2.00000 6 -20.6021 2.00000 7 -20.4264 2.00000 8 -20.3825 2.00000 9 -20.3279 2.00000 10 -20.2913 2.00000 11 -20.2058 2.00000 12 -20.2002 2.00000 13 -20.1746 2.00000 14 -20.1594 2.00000 15 -20.1516 2.00000 16 -20.1286 2.00000 17 -20.0787 2.00000 18 -20.0748 2.00000 19 -20.0730 2.00000 20 -20.0400 2.00000 21 -20.0255 2.00000 22 -20.0025 2.00000 23 -19.9860 2.00000 24 -19.9603 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0.375E+02 -.596E+01 -.459E+02 -.421E+02 0.540E+00 0.640E+01 0.465E+01 0.138E-02 -.171E-02 0.455E-02 ----------------------------------------------------------------------------------------------- 0.744E-11 0.160E-10 0.674E-10 0.266E-13 0.355E-13 0.171E-12 0.173E-13 -.355E-14 -.107E-13 -.149E-12 -.148E-11 -.132E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 -1.89119 -0.00000 11.97735 -0.000000 0.000000 -0.000000 4.04081 3.16352 5.97200 0.000000 0.025900 -0.000000 7.13603 0.43238 17.93268 -0.000000 -0.025900 -0.000000 8.20720 3.21232 2.92293 -0.075378 -0.015036 -0.073283 9.84723 3.21232 8.98773 0.075378 -0.015036 0.073283 2.96964 0.38358 20.98175 0.075378 0.015036 0.073283 1.32961 0.38358 14.91695 -0.075378 0.015036 -0.073283 2.21688 0.68017 3.25153 -0.038706 0.056280 -0.004280 5.86474 0.68017 8.69248 0.038706 0.056280 0.004280 8.95996 2.91573 20.65315 0.038706 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10.30288 0.044875 0.008093 0.039703 6.09259 1.23922 22.26355 0.044875 -0.008093 0.039703 8.17946 1.23922 13.60181 -0.044875 -0.008093 -0.039703 8.00491 0.39230 0.47945 -0.060291 -0.051166 -0.088086 0.07671 0.39230 11.46455 0.060291 -0.051166 0.088086 -1.81448 -0.39230 23.44190 0.060291 0.051166 0.088086 6.11373 -0.39230 12.45680 -0.060291 0.051166 -0.088086 7.72934 1.06781 6.69155 -0.031667 0.017966 -0.026164 10.32509 1.06781 5.21911 0.031667 0.017966 0.026164 3.44750 2.52809 17.21313 0.031667 -0.017966 0.026164 0.85175 2.52809 18.68557 -0.031667 -0.017966 -0.026164 2.73955 1.76530 6.75017 -0.035816 -0.042539 -0.033530 5.34207 1.76530 5.19384 0.035816 -0.042539 0.033530 8.43728 1.83060 17.15451 0.035816 0.042539 0.033530 5.83477 1.83060 18.71084 -0.035816 0.042539 -0.033530 12.82956 3.17785 4.25182 0.008500 -0.012143 0.012950 5.22488 3.17785 7.65884 -0.008500 -0.012143 -0.012950 -1.65272 0.41805 19.65286 -0.008500 0.012143 -0.012950 5.95196 0.41805 16.24584 0.008500 0.012143 0.012950 1.25585 1.35233 1.90971 -0.030365 0.023744 -0.008007 6.82577 1.35233 10.03430 0.030365 0.023744 0.008007 -0.05182 2.24357 22.02832 0.030365 -0.023744 0.008007 4.35107 2.24357 13.87038 -0.030365 -0.023744 -0.008007 10.08697 2.33157 1.30436 0.037848 -0.042387 0.001999 7.96746 2.33157 10.60630 -0.037848 -0.042387 -0.001999 1.08987 1.26433 22.60032 -0.037848 0.042387 -0.001999 3.20938 1.26433 13.29838 0.037848 0.042387 0.001999 4.59127 1.50022 1.57954 0.014000 0.024540 0.007065 3.49035 1.50022 10.36447 -0.014000 0.024540 -0.007065 6.58557 2.09568 22.32514 -0.014000 -0.024540 -0.007065 7.68649 2.09568 13.54021 0.014000 -0.024540 0.007065 5.90673 2.17361 2.15324 -0.034124 -0.005009 -0.009246 2.17489 2.17361 9.79077 0.034124 -0.005009 0.009246 5.27011 1.42228 21.75145 0.034124 0.005009 0.009246 9.00195 1.42228 14.11391 -0.034124 0.005009 -0.009246 7.73730 0.97912 1.21778 -0.004371 0.052196 0.064567 0.34432 0.97912 10.72622 0.004371 0.052196 -0.064567 3.43954 2.61678 22.68690 0.004371 -0.052196 -0.064567 10.83252 2.61678 13.17846 -0.004371 -0.052196 0.064567 7.23609 0.23815 -0.11292 0.047748 0.014598 0.003908 0.84553 0.23815 12.05693 -0.047748 0.014598 -0.003908 7.72313 3.35775 0.06291 -0.047748 -0.014598 -0.003908 10.33131 3.35775 11.84776 0.047748 -0.014598 0.003908 7.10261 0.72055 7.37653 0.036447 0.007955 0.042812 0.97901 0.72055 4.56748 -0.036447 0.007955 -0.042812 4.07423 2.87535 16.52815 -0.036447 -0.007955 -0.042812 10.19783 2.87535 19.33720 0.036447 -0.007955 0.042812 8.15047 1.86722 7.11730 -0.013360 -0.062142 0.012291 9.90396 1.86722 4.79336 0.013360 -0.062142 -0.012291 3.02637 1.72868 16.78738 0.013360 0.062142 -0.012291 1.27288 1.72868 19.11132 -0.013360 0.062142 0.012291 3.08383 0.95657 7.20640 -0.022974 0.039267 -0.001443 4.99779 0.95657 4.73760 0.022974 0.039267 0.001443 8.09301 2.63932 16.69828 0.022974 -0.039267 0.001443 6.17905 2.63932 19.16708 -0.022974 -0.039267 -0.001443 1.86902 1.53942 6.34855 0.015865 0.009180 -0.013559 6.21260 1.53942 5.59545 -0.015865 0.009180 0.013559 -0.66499 2.05648 17.58947 -0.015865 -0.009180 0.013559 4.96424 2.05648 18.30923 0.015865 -0.009180 -0.013559 2.73162 2.35566 3.75983 0.003468 -0.033572 -0.028072 5.35000 2.35566 8.18418 -0.003468 -0.033572 0.028072 -1.52759 1.24023 20.17820 -0.003468 0.033572 0.028072 5.82684 1.24023 15.72051 0.003468 0.033572 -0.028072 7.77756 0.36428 3.67195 0.019433 0.036754 0.009081 0.30406 0.36428 8.27206 -0.019433 0.036754 -0.009081 3.39928 3.23162 20.23273 -0.019433 -0.036754 -0.009081 10.87278 3.23162 15.63262 0.019433 -0.036754 0.009081 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6088715678 eV energy without entropy= -511.6088715678 energy(sigma->0) = -511.60887157 d Force = 0.1090731E-02[-0.162E-02, 0.380E-02] d Energy = 0.2664708E-02-0.157E-02 d Force =-0.7166459E+00[-0.731E+00,-0.702E+00] d Ewald = 0.3709155E+01-0.443E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2405764E-02 (-0.8034895E-01) number of electron 319.9999975 magnetization augmentation part 24.4939619 magnetization free energy = -0.505826363579E+03 energy without entropy= -0.505826363579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.8062581E-03 (-0.1653051E-02) number of electron 319.9999975 magnetization augmentation part 24.5131794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 1.2010 free energy = -0.505825557321E+03 energy without entropy= -0.505825557321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3520395E-03 (-0.1125464E-03) number of electron 319.9999975 magnetization augmentation part 24.5131794 magnetization free energy = -0.505825205281E+03 energy without entropy= -0.505825205281E+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 -39.0093 2 -39.0093 3 -39.3187 4 -39.3187 5 -95.7184 6 -95.7183 7 -95.7184 8 -95.7183 9 -75.3972 10 -75.3971 11 -75.3972 12 -75.3971 13 -75.3277 14 -75.3277 15 -75.3277 16 -75.3277 17 -75.3134 18 -75.3134 19 -75.3134 20 -75.3134 21 -75.3774 22 -75.3774 23 -75.3774 24 -75.3774 25 -75.2719 26 -75.2719 27 -75.2719 28 -75.2719 29 -75.1148 30 -75.1148 31 -75.1148 32 -75.1148 33 -75.3784 34 -75.3784 35 -75.3784 36 -75.3784 37 -75.7166 38 -75.7165 39 -75.7166 40 -75.7165 41 -75.4008 42 -75.4008 43 -75.4008 44 -75.4008 45 -75.4812 46 -75.4812 47 -75.4812 48 -75.4812 49 -38.8518 50 -38.8519 51 -38.8518 52 -38.8519 53 -38.7874 54 -38.7875 55 -38.7874 56 -38.7875 57 -38.5936 58 -38.5935 59 -38.5936 60 -38.5935 61 -38.7334 62 -38.7334 63 -38.7334 64 -38.7334 65 -39.0253 66 -39.0253 67 -39.0253 68 -39.0253 69 -38.9938 70 -38.9939 71 -38.9938 72 -38.9939 73 -39.1386 74 -39.1387 75 -39.1386 76 -39.1387 77 -38.9280 78 -38.9280 79 -38.9280 80 -38.9280 81 -38.7884 82 -38.7884 83 -38.7884 84 -38.7884 85 -38.9872 86 -38.9872 87 -38.9872 88 -38.9872 89 -39.0536 90 -39.0537 91 -39.0536 92 -39.0537 93 -38.9604 94 -38.9603 95 -38.9604 96 -38.9603 E-fermi : -1.2691 XC(G=0): -8.3374 alpha+bet : -6.7886 Fermi energy: -1.2690756815 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1171 2.00000 2 -24.1160 2.00000 3 -24.1148 2.00000 4 -24.1137 2.00000 5 -20.6113 2.00000 6 -20.6034 2.00000 7 -20.4251 2.00000 8 -20.3856 2.00000 9 -20.3215 2.00000 10 -20.2895 2.00000 11 -20.2022 2.00000 12 -20.1974 2.00000 13 -20.1721 2.00000 14 -20.1517 2.00000 15 -20.1501 2.00000 16 -20.1221 2.00000 17 -20.0743 2.00000 18 -20.0725 2.00000 19 -20.0718 2.00000 20 -20.0363 2.00000 21 -20.0241 2.00000 22 -19.9997 2.00000 23 -19.9829 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-3.0895 2.00000 127 -3.0825 2.00000 128 -3.0807 2.00000 129 -2.8370 2.00000 130 -2.8347 2.00000 131 -2.4714 2.00000 132 -2.4662 2.00000 133 -2.4096 2.00000 134 -2.3899 2.00000 135 -2.3838 2.00000 136 -2.3606 2.00000 137 -2.2721 2.00000 138 -2.2362 2.00000 139 -2.2166 2.00000 140 -2.2130 2.00000 141 -2.1813 2.00000 142 -2.1053 2.00000 143 -2.0781 2.00000 144 -2.0276 2.00000 145 -1.8367 2.00000 146 -1.8330 2.00000 147 -1.8271 2.00000 148 -1.7977 2.00000 149 -1.7537 2.00000 150 -1.7471 2.00000 151 -1.7464 2.00000 152 -1.7290 2.00000 153 -1.7284 2.00000 154 -1.7219 2.00000 155 -1.7201 2.00000 156 -1.7108 2.00000 157 -1.6793 2.00000 158 -1.6244 2.00000 159 -1.5584 2.00000 160 -1.5344 2.00000 161 3.8564 0.00000 162 4.2894 0.00000 163 4.3357 0.00000 164 5.1728 0.00000 165 5.7122 0.00000 166 6.3456 0.00000 167 6.8058 0.00000 168 6.8923 0.00000 169 6.8951 0.00000 170 7.0980 0.00000 171 7.1067 0.00000 172 7.1869 0.00000 173 7.1994 0.00000 174 7.2275 0.00000 175 7.2858 0.00000 176 7.3068 0.00000 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104 -4.4153 2.00000 105 -3.9966 2.00000 106 -3.9701 2.00000 107 -3.8825 2.00000 108 -3.8494 2.00000 109 -3.8310 2.00000 110 -3.7873 2.00000 111 -3.7414 2.00000 112 -3.7309 2.00000 113 -3.6755 2.00000 114 -3.5725 2.00000 115 -3.5661 2.00000 116 -3.5367 2.00000 117 -3.5118 2.00000 118 -3.4832 2.00000 119 -3.4496 2.00000 120 -3.4289 2.00000 121 -3.4060 2.00000 122 -3.3741 2.00000 123 -3.3438 2.00000 124 -3.3224 2.00000 125 -3.1355 2.00000 126 -3.1313 2.00000 127 -2.8995 2.00000 128 -2.8870 2.00000 129 -2.7468 2.00000 130 -2.7236 2.00000 131 -2.5163 2.00000 132 -2.4899 2.00000 133 -2.4603 2.00000 134 -2.4134 2.00000 135 -2.3789 2.00000 136 -2.3462 2.00000 137 -2.3359 2.00000 138 -2.3028 2.00000 139 -2.2655 2.00000 140 -2.2141 2.00000 141 -2.1516 2.00000 142 -2.1488 2.00000 143 -2.0956 2.00000 144 -2.0517 2.00000 145 -1.9400 2.00000 146 -1.8984 2.00000 147 -1.8374 2.00000 148 -1.8229 2.00000 149 -1.7864 2.00000 150 -1.7684 2.00000 151 -1.7587 2.00000 152 -1.7429 2.00000 153 -1.7294 2.00000 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0.039448 0.000456 5.86210 0.68072 8.68963 0.049479 0.039448 -0.000456 8.95589 2.91576 20.64556 0.049479 -0.039448 -0.000456 5.30861 2.91576 15.20581 -0.049479 -0.039448 0.000456 9.22850 3.16947 3.98747 0.044104 -0.023120 0.046079 8.81472 3.16947 7.91921 -0.044104 -0.023120 -0.046079 1.94222 0.42701 19.90797 -0.044104 0.023120 -0.046079 2.35600 0.42701 15.97623 0.044104 0.023120 0.046079 8.83681 3.52918 1.60072 0.017181 0.018714 -0.029431 9.20641 3.52918 10.30595 -0.017181 0.018714 0.029431 2.33391 0.06730 22.29472 -0.017181 -0.018714 0.029431 1.96431 0.06730 13.58948 0.017181 -0.018714 -0.029431 7.51567 1.89037 2.80300 0.000476 -0.033337 0.027178 10.52755 1.89037 9.10367 -0.000476 -0.033337 -0.027178 3.65505 1.70611 21.09244 -0.000476 0.033337 -0.027178 0.64317 1.70611 14.79176 0.000476 0.033337 0.027178 10.69160 1.58872 1.07719 -0.023472 -0.029044 -0.050218 7.35162 1.58872 10.82949 0.023472 -0.029044 0.050218 0.47912 2.00776 22.81825 0.023472 0.029044 0.050218 3.81910 2.00776 13.06595 -0.023472 0.029044 -0.050218 5.07978 2.35696 1.64108 -0.038476 0.013837 -0.030314 2.99715 2.35696 10.29843 0.038476 0.013837 0.030314 6.09094 1.23952 22.25436 0.038476 -0.013837 0.030314 8.17357 1.23952 13.59701 -0.038476 -0.013837 -0.030314 7.99787 0.39341 0.47802 -0.004667 -0.021796 -0.016066 0.07906 0.39341 11.46149 0.004667 -0.021796 0.016066 -1.81030 -0.39341 23.43384 0.004667 0.021796 0.016066 6.10852 -0.39341 12.45036 -0.004667 0.021796 -0.016066 7.72254 1.06873 6.69014 -0.025468 -0.028071 -0.065189 10.32068 1.06873 5.21654 0.025468 -0.028071 0.065189 3.44818 2.52775 17.20530 0.025468 0.028071 0.065189 0.85004 2.52775 18.67890 -0.025468 0.028071 -0.065189 2.73555 1.76530 6.74635 0.000438 -0.029700 -0.015000 5.34138 1.76530 5.19316 -0.000438 -0.029700 0.015000 8.43517 1.83118 17.14909 -0.000438 0.029700 0.015000 5.82934 1.83118 18.70228 0.000438 0.029700 -0.015000 12.82076 3.17831 4.24928 0.015008 -0.003095 0.020483 5.22245 3.17831 7.65740 -0.015008 -0.003095 -0.020483 -1.65004 0.41817 19.64616 -0.015008 0.003095 -0.020483 5.94826 0.41817 16.23804 0.015008 0.003095 0.020483 1.25498 1.35364 1.90893 -0.031964 0.024198 -0.009581 6.82195 1.35364 10.03058 0.031964 0.024198 0.009581 -0.05055 2.24284 22.01934 0.031964 -0.024198 0.009581 4.34877 2.24284 13.86486 -0.031964 -0.024198 -0.009581 10.07957 2.33245 1.30368 0.026664 -0.029151 0.007568 7.96364 2.33245 10.60299 -0.026664 -0.029151 -0.007568 1.09114 1.26403 22.59175 -0.026664 0.029151 -0.007568 3.20708 1.26403 13.29245 0.026664 0.029151 0.007568 4.58664 1.50086 1.57856 0.009302 0.016327 0.006507 3.49029 1.50086 10.36095 -0.009302 0.016327 -0.006507 6.58407 2.09562 22.31688 -0.009302 -0.016327 -0.006507 7.68043 2.09562 13.53449 0.009302 -0.016327 0.006507 5.90230 2.17247 2.15281 -0.039249 -0.001660 -0.012215 2.17463 2.17247 9.78670 0.039249 -0.001660 0.012215 5.26841 1.42401 21.74263 0.039249 0.001660 0.012215 8.99609 1.42401 14.10874 -0.039249 0.001660 -0.012215 7.73077 0.97898 1.21853 0.005680 0.035021 0.038547 0.34616 0.97898 10.72098 -0.005680 0.035021 -0.038547 3.43995 2.61750 22.67691 -0.005680 -0.035021 -0.038547 10.82456 2.61750 13.17446 0.005680 -0.035021 0.038547 7.22984 0.24001 -0.11274 -0.010219 0.002427 -0.041220 0.84709 0.24001 12.05225 0.010219 0.002427 0.041220 7.71959 3.35647 0.06349 0.010219 -0.002427 0.041220 10.32363 3.35647 11.84319 -0.010219 -0.002427 -0.041220 7.09885 0.72050 7.37666 0.017007 0.000405 0.056580 0.97808 0.72050 4.56285 -0.017007 0.000405 -0.056580 4.07186 2.87598 16.51877 -0.017007 -0.000405 -0.056580 10.19264 2.87598 19.33259 0.017007 -0.000405 0.056580 8.14437 1.86666 7.11471 0.008227 -0.015568 0.032941 9.89885 1.86666 4.79197 -0.008227 -0.015568 -0.032941 3.02635 1.72982 16.78073 -0.008227 0.015568 -0.032941 1.27187 1.72982 19.10347 0.008227 0.015568 0.032941 3.08056 0.95777 7.20456 -0.028835 0.038244 -0.006232 4.99637 0.95777 4.73495 0.028835 0.038244 0.006232 8.09016 2.63871 16.69088 0.028835 -0.038244 0.006232 6.17435 2.63871 19.16049 -0.028835 -0.038244 -0.006232 1.86695 1.53850 6.34284 -0.016723 -0.001207 -0.026722 6.20998 1.53850 5.59667 0.016723 -0.001207 0.026722 -0.66251 2.05798 17.58544 0.016723 0.001207 0.026722 4.96073 2.05798 18.29877 -0.016723 0.001207 -0.026722 2.73035 2.35671 3.75603 0.002003 -0.039435 -0.031427 5.34658 2.35671 8.18348 -0.002003 -0.039435 0.031427 -1.52592 1.23977 20.17225 -0.002003 0.039435 0.031427 5.82414 1.23977 15.71195 0.002003 0.039435 -0.031427 7.77339 0.36474 3.66969 0.018130 0.034341 0.010381 0.30354 0.36474 8.26982 -0.018130 0.034341 -0.010381 3.39732 3.23174 20.22574 -0.018130 -0.034341 -0.010381 10.86718 3.23174 15.62562 0.018130 -0.034341 0.010381 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6128724220 eV energy without entropy= -511.6128724220 energy(sigma->0) = -511.61287242 d Force = 0.3286398E-02[ 0.216E-02, 0.442E-02] d Energy = 0.4000854E-02-0.714E-03 d Force = 0.2510723E+01[ 0.250E+01, 0.252E+01] d Ewald = 0.6050887E+01-0.354E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004001 1 .order -0.004000 -0.005172 -0.002829 (g-gl).g = 0.215E-01 g.g = 0.183E-01 gl.gl = 0.294E-01 g(Force) = 0.177E-01 g(Stress)= 0.568E-03 ortho =-0.224E-02 gamma = 0.73214 trial = 0.31073 opt step = 0.68582 (harmonic = 0.68582) maximal distance =0.00708026 next E = -511.614579 (d E = -0.00571) -------------------------------------------------------------------------------------------------------- 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 0.268 0.415 0.272 0.956 2 0.268 0.415 0.272 0.956 3 0.266 0.408 0.264 0.938 4 0.266 0.408 0.264 0.938 5 1.052 1.902 0.809 3.763 6 1.052 1.902 0.809 3.763 7 1.052 1.902 0.809 3.763 8 1.052 1.902 0.809 3.763 9 1.265 2.903 0.015 4.184 10 1.265 2.903 0.015 4.184 11 1.265 2.903 0.015 4.184 12 1.265 2.903 0.015 4.184 13 1.266 2.908 0.016 4.190 14 1.266 2.908 0.016 4.190 15 1.266 2.908 0.016 4.190 16 1.266 2.908 0.016 4.190 17 1.268 2.897 0.015 4.180 18 1.268 2.897 0.015 4.180 19 1.268 2.897 0.015 4.180 20 1.268 2.897 0.015 4.180 21 1.266 2.903 0.015 4.185 22 1.266 2.903 0.015 4.185 23 1.266 2.903 0.015 4.185 24 1.266 2.903 0.015 4.185 25 1.233 2.987 0.012 4.232 26 1.233 2.987 0.012 4.232 27 1.233 2.987 0.012 4.232 28 1.233 2.987 0.012 4.232 29 1.234 2.987 0.012 4.233 30 1.234 2.987 0.012 4.233 31 1.234 2.987 0.012 4.233 32 1.234 2.987 0.012 4.233 33 1.231 2.993 0.012 4.236 34 1.231 2.993 0.012 4.236 35 1.231 2.993 0.012 4.236 36 1.231 2.993 0.012 4.236 37 1.236 2.979 0.012 4.226 38 1.236 2.979 0.012 4.226 39 1.236 2.979 0.012 4.226 40 1.236 2.979 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 4.236 46 1.232 2.992 0.012 4.236 47 1.232 2.992 0.012 4.236 48 1.232 2.992 0.012 4.236 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 0.157 66 0.150 0.006 0.000 0.157 67 0.150 0.006 0.000 0.157 68 0.150 0.006 0.000 0.157 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 0.151 78 0.144 0.006 0.000 0.151 79 0.144 0.006 0.000 0.151 80 0.144 0.006 0.000 0.151 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 0.155 86 0.149 0.006 0.000 0.155 87 0.149 0.006 0.000 0.155 88 0.149 0.006 0.000 0.155 89 0.149 0.006 0.000 0.156 90 0.149 0.006 0.000 0.156 91 0.149 0.006 0.000 0.156 92 0.149 0.006 0.000 0.156 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 62.22 127.71 4.86 194.79 total amount of memory used by VASP MPI-rank0 277906. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 178489. kBytes fftplans : 6641. kBytes grid : 30011. kBytes one-center: 778. kBytes wavefun : 31987. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 21904.150 User time (sec): 21886.551 System time (sec): 17.598 Elapsed time (sec): 21960.935 Maximum memory used (kb): 347728. Average memory used (kb): N/A Minor page faults: 1285566 Major page faults: 0 Voluntary context switches: 10201