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 2023.03.15 16:32:12 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_800_D2_0.05_e4_accurate PREC = Accurate ENCUT = 800 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.050000000000000003 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= 0.0005 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0041 (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_800_D2_0.05_e4_accurate 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 = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 63958 dimension x,y,z NGX = 96 NGY = 60 NGZ = 224 dimension x,y,z NGXF= 192 NGYF= 120 NGZF= 448 support grid NGXF= 192 NGYF= 120 NGZF= 448 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 16.00, 16.23, 15.35 a.u. NGXF,Y,Z is equivalent to a cutoff of 32.00, 32.45, 30.69 a.u. SYSTEM = M6_341_800_D2_0.05_e4_accurate POSCAR = M6_341_800_D2_0.05_e4_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura 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 = 800.0 eV 58.80 Ry 7.67 a.u. 23.00 14.18 55.97*2*pi/ulx,y,z ENINI = 800.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 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 = -.5E-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-06 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 : 800.00 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: 44159 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 44149 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 44119 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 44150 k-point 5 : -0.3333 0.2500 0.0000 plane waves: 44206 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 44174 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 44178 maximum and minimum number of plane-waves per node : 44206 44119 maximum number of plane-waves: 44206 maximum index in each direction: IXMAX= 23 IYMAX= 14 IZMAX= 55 IXMIN= -23 IYMIN= -14 IZMIN= -55 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 NGX is ok and might be reduce to 96 NGY is ok and might be reduce to 60 NGZ is ok and might be reduce to 224 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 353751. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 196708. kBytes fftplans : 16055. kBytes grid : 75012. kBytes one-center: 778. kBytes wavefun : 35198. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 29 NGZ =111 (NGX =192 NGY =120 NGZ =448) gives a total of 144855 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 2048 (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) : 0.2603308E+04 (-0.2102903E+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 = 1112.64256099 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01372182 eigenvalues EBANDS = -1110.41703512 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2603.30755970 eV energy without entropy = 2603.32128151 energy(sigma->0) = 2603.31442060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.2934034E+04 (-0.2850605E+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 = 1112.64256099 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4044.46481567 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -330.72649904 eV energy without entropy = -330.72649904 energy(sigma->0) = -330.72649904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1953575E+03 (-0.1944694E+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 = 1112.64256099 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4239.82231840 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.08400177 eV energy without entropy = -526.08400177 energy(sigma->0) = -526.08400177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2237246E+01 (-0.2230450E+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 = 1112.64256099 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4242.05956442 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.32124778 eV energy without entropy = -528.32124778 energy(sigma->0) = -528.32124778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.3264531E-01 (-0.3263235E-01) number of electron 320.0000005 magnetization augmentation part 32.9001393 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 = 1112.64256099 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4242.09220973 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.35389310 eV energy without entropy = -528.35389310 energy(sigma->0) = -528.35389310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.8373891E+02 (-0.2529929E+02) number of electron 320.0000005 magnetization augmentation part 27.5580199 magnetization Broyden mixing: rms(total) = 0.43890E+01 rms(broyden)= 0.43890E+01 rms(prec ) = 0.44145E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 1.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8298.47003441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1167.35062038 PAW double counting = 23949.78414838 -23819.69167104 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3371.63317392 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61498140 eV energy without entropy = -444.61498140 energy(sigma->0) = -444.61498140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2630091E+01 (-0.1725883E+01) number of electron 320.0000005 magnetization augmentation part 26.7655463 magnetization Broyden mixing: rms(total) = 0.23419E+01 rms(broyden)= 0.23419E+01 rms(prec ) = 0.23506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6717 0.9982 2.3453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8531.36577596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1183.13792955 PAW double counting = 33726.27845993 -33598.18647881 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3149.89415434 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.98489041 eV energy without entropy = -441.98489041 energy(sigma->0) = -441.98489041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4086138E+00 (-0.1359072E+00) number of electron 320.0000005 magnetization augmentation part 26.9576315 magnetization Broyden mixing: rms(total) = 0.20655E+00 rms(broyden)= 0.20655E+00 rms(prec ) = 0.21138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 2.1962 0.9836 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8590.45756475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.07991500 PAW double counting = 41027.04345271 -40898.74975663 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3095.53745218 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.57627664 eV energy without entropy = -441.57627664 energy(sigma->0) = -441.57627664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1536834E-01 (-0.1660176E-01) number of electron 320.0000005 magnetization augmentation part 26.9488391 magnetization Broyden mixing: rms(total) = 0.92645E-01 rms(broyden)= 0.92644E-01 rms(prec ) = 0.96517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 2.3207 1.0193 1.0193 1.5851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8586.41811650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1187.85413655 PAW double counting = 40388.00499496 -40259.76634885 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3099.31144034 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.59164497 eV energy without entropy = -441.59164497 energy(sigma->0) = -441.59164497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1813155E-01 (-0.2178915E-02) number of electron 320.0000005 magnetization augmentation part 26.9433971 magnetization Broyden mixing: rms(total) = 0.36271E-01 rms(broyden)= 0.36271E-01 rms(prec ) = 0.38047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5661 2.3589 2.2960 0.9775 1.0990 1.0990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8594.66216785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.53321954 PAW double counting = 40550.72492926 -40422.51285293 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3091.73803376 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.60977652 eV energy without entropy = -441.60977652 energy(sigma->0) = -441.60977652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.5082389E-02 (-0.6740868E-03) number of electron 320.0000005 magnetization augmentation part 26.9414889 magnetization Broyden mixing: rms(total) = 0.10152E-01 rms(broyden)= 0.10152E-01 rms(prec ) = 0.11045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 2.5990 2.2959 1.0246 1.0246 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8598.18837492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.80082243 PAW double counting = 40470.31618800 -40342.11188948 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3088.47673414 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.61485891 eV energy without entropy = -441.61485891 energy(sigma->0) = -441.61485891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.5017314E-03 (-0.9628128E-04) number of electron 320.0000005 magnetization augmentation part 26.9406428 magnetization Broyden mixing: rms(total) = 0.87641E-02 rms(broyden)= 0.87641E-02 rms(prec ) = 0.92227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 2.6131 2.4184 1.3415 1.3415 1.0593 1.0593 0.8892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8598.90528009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.85316485 PAW double counting = 40453.43821017 -40325.23428463 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3087.81230014 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.61536065 eV energy without entropy = -441.61536065 energy(sigma->0) = -441.61536065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7359411E-04 (-0.2479899E-04) number of electron 320.0000005 magnetization augmentation part 26.9406428 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8599.10775414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.86229141 PAW double counting = 40433.57460057 -40305.36915520 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3087.62054609 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 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EDIFF is reached ---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- Mg 5.710 1.364 S 5.570 1.683 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2834794 Edisp (eV): -5.89288 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 459.38564 459.38564 459.38564 Ewald -3374.65763 -2661.66142 -3588.95816 0.00000 -0.00000 1078.25709 Hartree 2786.00314 3032.93024 2780.65312 0.00000 -0.00000 413.35059 E(xc) -1514.60660 -1512.06094 -1515.05080 0.00004 0.00001 2.86355 Local -3769.82495 -4572.93907 -3643.89977 0.00014 -0.00001 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-.107E-13 0.711E-14 0.244E-12 -.415E-12 0.275E-12 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 0.225884 0.000000 7.19690 0.43863 17.98697 0.000000 -0.225884 -0.000000 8.21287 3.20797 2.95178 0.131266 0.277098 -0.430358 9.88506 3.20797 9.03953 -0.131266 0.277098 0.430358 3.04550 0.38503 21.03085 -0.131266 -0.277098 0.430358 1.37330 0.38503 14.94310 0.131266 -0.277098 -0.430358 2.24092 0.67074 3.26188 -0.847837 0.783672 0.350671 5.88201 0.67074 8.72944 0.847837 0.783672 -0.350671 9.01744 2.92226 20.72075 0.847837 -0.783672 -0.350671 5.37635 2.92226 15.25319 -0.847837 -0.783672 0.350671 9.24285 3.17089 3.99119 0.918333 -0.083250 0.942808 8.85508 3.17089 8.00013 -0.918333 -0.083250 -0.942808 2.01552 0.42211 19.99144 -0.918333 0.083250 -0.942808 2.40328 0.42211 15.98251 0.918333 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3.21861 23.46844 -17.029059 8.077587 2.302727 11.15093 3.21861 12.50550 17.029059 8.077587 -2.302727 7.79747 1.03622 6.76118 8.920074 -3.535309 -18.446915 10.30046 1.03622 5.23013 -8.920074 -3.535309 18.446915 3.46089 2.55678 17.22145 -8.920074 3.535309 18.446915 0.95790 2.55678 18.75250 8.920074 3.535309 -18.446915 2.79139 1.73542 6.72905 17.726928 19.503198 -1.001653 5.33154 1.73542 5.26227 -17.726928 19.503198 1.001653 8.46697 1.85758 17.25359 -17.726928 -19.503198 1.001653 5.92682 1.85758 18.72036 17.726928 -19.503198 -1.001653 12.88666 3.16543 4.29961 4.394428 3.306670 14.874634 5.21127 3.16543 7.69171 -4.394428 3.306670 -14.874634 -1.62830 0.42757 19.68303 -4.394428 -3.306670 -14.874634 6.04709 0.42757 16.29092 4.394428 -3.306670 14.874634 11.12436 1.39408 1.79390 8.086799 -3.511120 10.652429 6.97358 1.39408 10.19742 -8.086799 -3.511120 -10.652429 0.13401 2.19892 22.18873 -8.086799 3.511120 -10.652429 4.28479 2.19892 13.78522 8.086799 3.511120 10.652429 10.25708 2.17017 1.33823 -12.293214 17.403768 4.853859 7.84085 2.17017 10.65309 12.293214 17.403768 -4.853859 1.00128 1.42283 22.64440 12.293214 -17.403768 -4.853859 3.41752 1.42283 13.32955 -12.293214 -17.403768 4.853859 4.74522 1.63122 1.63322 -9.902489 -17.801873 -0.095370 3.37771 1.63122 10.35810 9.902489 -17.801873 0.095370 6.51314 1.96178 22.34942 9.902489 17.801873 0.095370 7.88066 1.96178 13.62453 -9.902489 17.801873 -0.095370 5.77321 2.22047 2.08169 10.225295 -0.723976 6.745585 2.34973 2.22047 9.90962 -10.225295 -0.723976 -6.745585 5.48516 1.37253 21.90094 -10.225295 0.723976 -6.745585 8.90864 1.37253 14.07301 10.225295 0.723976 6.745585 7.83104 0.88388 1.09361 -4.001927 11.555731 13.375629 0.29189 0.88388 10.89771 4.001927 11.555731 -13.375629 3.42732 2.70912 22.88902 4.001927 -11.555731 -13.375629 10.96647 2.70912 13.08492 -4.001927 -11.555731 13.375629 7.40846 0.22995 0.01919 -13.278640 -3.344791 -11.067958 0.71447 0.22995 11.97213 13.278640 -3.344791 11.067958 3.84990 3.36305 23.96345 13.278640 3.344791 11.067958 10.54389 3.36305 12.01050 -13.278640 3.344791 -11.067958 7.26773 0.76172 7.25954 -14.710766 -7.799968 13.512402 0.85520 0.76172 4.73177 14.710766 -7.799968 -13.512402 3.99063 2.83128 16.72309 14.710766 7.799968 -13.512402 10.40317 2.83128 19.25086 -14.710766 7.799968 13.512402 8.12159 1.71745 7.09166 5.723223 11.419190 5.171684 9.97635 1.71745 4.89965 -5.723223 11.419190 -5.171684 3.13678 1.87555 16.89097 -5.723223 -11.419190 -5.171684 1.28202 1.87555 19.08298 5.723223 -11.419190 5.171684 3.03397 1.07790 7.09406 6.942215 -15.383066 9.163110 5.08897 1.07790 4.89725 -6.942215 -15.383066 -9.163110 8.22440 2.51510 16.88857 -6.942215 15.383066 -9.163110 6.16940 2.51510 19.08538 6.942215 15.383066 9.163110 2.08658 1.58092 6.51128 -24.700429 -4.252266 -8.020372 6.03635 1.58092 5.48003 24.700429 -4.252266 8.020372 9.17179 2.01208 17.47135 24.700429 4.252266 8.020372 5.22201 2.01208 18.50260 -24.700429 4.252266 -8.020372 12.74389 2.47917 3.90197 -2.856607 -13.870794 -7.814887 5.35404 2.47917 8.08934 2.856607 -13.870794 7.814887 -1.48552 1.11383 20.08066 2.856607 13.870794 7.814887 5.90432 1.11383 15.89329 -2.856607 13.870794 -7.814887 7.78930 0.23714 3.81804 -1.588033 10.503956 -7.267876 0.33363 0.23714 8.17328 1.588033 10.503956 7.267876 3.46906 3.35586 20.16460 1.588033 -10.503956 7.267876 10.92473 3.35586 15.80935 -1.588033 -10.503956 -7.267876 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -447.5083192095 eV energy without entropy= -447.5083192095 energy(sigma->0) = -447.50831921 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.6418371E+03 (-0.5089255E+04) number of electron 319.9999984 magnetization augmentation part 20.8570109 magnetization free energy = 0.200221744014E+03 energy without entropy= 0.200256957395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5350354E+03 (-0.5786830E+03) number of electron 319.9999988 magnetization augmentation part 31.5453017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4992 0.4992 free energy = -0.334813646311E+03 energy without entropy= -0.334789539853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.1656417E+03 (-0.3548504E+02) number of electron 319.9999984 magnetization augmentation part 23.8550583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4805 0.5669 0.3940 free energy = -0.169171976201E+03 energy without entropy= -0.169146795109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1522273E+02 (-0.6418582E+01) number of electron 319.9999987 magnetization augmentation part 21.0898247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4979 0.8518 0.3209 0.3209 free energy = -0.153949242582E+03 energy without entropy= -0.153923440166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.5158687E+01 (-0.3551131E+01) number of electron 319.9999983 magnetization augmentation part 18.9651360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6349 1.0001 0.6724 0.6724 0.1948 free energy = -0.148790555419E+03 energy without entropy= -0.148767163704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1490679E+01 (-0.2222891E+01) number of electron 319.9999989 magnetization augmentation part 21.5953277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7243 1.6498 0.7116 0.5376 0.5376 0.1848 free energy = -0.150281234758E+03 energy without entropy= -0.150202769928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.6356340E+01 (-0.2242729E+01) number of electron 319.9999986 magnetization augmentation part 20.1511718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7000 1.8244 0.5991 0.5991 0.4933 0.4933 0.1909 free energy = -0.143924894621E+03 energy without entropy= -0.143895265021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.3051332E+01 (-0.7170160E+00) number of electron 319.9999988 magnetization augmentation part 21.6915336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6809 1.9252 0.5750 0.5750 0.5937 0.5937 0.1907 0.3128 free energy = -0.140873562775E+03 energy without entropy= -0.140815351544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1572906E+01 (-0.2360504E+00) number of electron 319.9999986 magnetization augmentation part 20.3031775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6232 1.9191 0.5673 0.5673 0.5951 0.5951 0.3146 0.1898 0.2373 free energy = -0.139300657089E+03 energy without entropy= -0.139220967416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2209743E+00 (-0.6768691E-01) number of electron 319.9999986 magnetization augmentation part 20.6196153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6718 1.9053 0.7894 0.7894 0.5931 0.5931 0.4724 0.4724 0.1906 0.2406 free energy = -0.139079682809E+03 energy without entropy= -0.139010393451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.3502014E+00 (-0.9896032E-01) number of electron 319.9999987 magnetization augmentation part 20.9230019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7767 2.3926 1.1385 1.1385 0.6198 0.6198 0.5483 0.5483 0.3354 0.1910 0.2353 free energy = -0.139429884184E+03 energy without entropy= -0.139337450862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2703504E+00 (-0.3085463E+00) number of electron 319.9999985 magnetization augmentation part 20.0920748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7455 2.4234 1.1855 1.1855 0.5970 0.5970 0.6429 0.4363 0.4363 0.1909 0.2526 0.2526 free energy = -0.139159533783E+03 energy without entropy= -0.139076612075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1859210E+00 (-0.3705144E-01) number of electron 319.9999985 magnetization augmentation part 20.1902748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7546 2.4107 1.2086 1.2086 0.5874 0.5874 0.6541 0.6541 0.5021 0.5021 0.1910 0.3006 0.2480 free energy = -0.138973612746E+03 energy without entropy= -0.138881564360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1005665E+00 (-0.2365102E-01) number of electron 319.9999986 magnetization augmentation part 20.5299313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7564 2.4892 1.2302 1.2302 0.6919 0.6919 0.6364 0.6364 0.4908 0.4908 0.5048 0.1910 0.2999 0.2490 free energy = -0.138873046248E+03 energy without entropy= -0.138788657418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2662431E-01 (-0.9958153E-02) number of electron 319.9999986 magnetization augmentation part 20.5325563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8128 2.6305 1.7118 1.2207 0.9323 0.9323 0.6341 0.5353 0.5353 0.5201 0.5201 0.4667 0.1910 0.3005 0.2484 free energy = -0.138899670554E+03 energy without entropy= -0.138805730773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.9769015E-02 (-0.1608245E-02) number of electron 319.9999986 magnetization augmentation part 20.4923284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8361 2.7363 1.9443 1.0865 1.0865 1.1250 0.5494 0.5494 0.5709 0.5709 0.6045 0.4890 0.4890 0.1910 0.3000 0.2486 free energy = -0.138909439570E+03 energy without entropy= -0.138815113750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1947678E-01 (-0.2469005E-02) number of electron 319.9999986 magnetization augmentation part 20.5080951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8454 2.7306 1.9802 1.2233 1.0514 1.0514 0.7858 0.7858 0.5731 0.5731 0.5275 0.5275 0.4889 0.4889 0.1910 0.3000 0.2486 free energy = -0.138889962790E+03 energy without entropy= -0.138800203275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3231835E-02 (-0.1253066E-02) number of electron 319.9999986 magnetization augmentation part 20.4853121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8297 2.6705 1.7303 1.7303 1.0366 1.0366 0.8369 0.8369 0.5494 0.5494 0.5355 0.5355 0.5079 0.5079 0.1910 0.2486 0.2971 0.3042 free energy = -0.138886730955E+03 energy without entropy= -0.138800996041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2189483E-02 (-0.2679401E-03) number of electron 319.9999986 magnetization augmentation part 20.5063728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 2.6387 1.7361 1.7361 1.2803 1.2803 0.8684 0.8684 0.5638 0.5638 0.6496 0.6496 0.5288 0.5288 0.4640 0.4640 0.1910 0.2998 0.2486 free energy = -0.138884541472E+03 energy without entropy= -0.138799657446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2058667E-02 (-0.1677905E-03) number of electron 319.9999986 magnetization augmentation part 20.5096165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 2.6574 2.0705 2.0705 1.3448 1.3448 0.9324 0.9324 0.7905 0.7905 0.5643 0.5643 0.5280 0.5280 0.1910 0.2486 0.2998 0.4843 0.4843 0.4630 free energy = -0.138882482805E+03 energy without entropy= -0.138796610065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.7813471E-03 (-0.6972135E-04) number of electron 319.9999986 magnetization augmentation part 20.5208843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9391 2.6222 2.3273 2.3273 1.3838 1.3838 0.9529 0.9529 0.8633 0.8633 0.7372 0.5616 0.5616 0.5268 0.5268 0.1910 0.2486 0.2998 0.5154 0.4687 0.4687 free energy = -0.138881701458E+03 energy without entropy= -0.138796324038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2847731E-03 (-0.3159807E-04) number of electron 319.9999986 magnetization augmentation part 20.5270842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 2.6283 2.3315 2.3315 1.5641 1.5641 1.0769 1.0769 0.9059 0.9059 0.5624 0.5624 0.7461 0.1910 0.5284 0.5284 0.6036 0.2486 0.2998 0.4815 0.4815 0.4715 free energy = -0.138881416685E+03 energy without entropy= -0.138795673705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2058587E-04 (-0.8422591E-05) number of electron 319.9999986 magnetization augmentation part 20.5270842 magnetization free energy = -0.138881396099E+03 energy without entropy= -0.138795724195E+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 -38.2688 2 -38.2688 3 -44.5025 4 -44.5025 5 -95.8491 6 -95.8491 7 -95.8491 8 -95.8491 9 -80.2810 10 -80.2810 11 -80.2810 12 -80.2810 13 -78.6327 14 -78.6327 15 -78.6327 16 -78.6327 17 -82.4574 18 -82.4574 19 -82.4574 20 -82.4574 21 -79.1458 22 -79.1458 23 -79.1458 24 -79.1458 25 -77.2103 26 -77.2103 27 -77.2103 28 -77.2103 29 -75.0875 30 -75.0875 31 -75.0875 32 -75.0875 33 -78.1597 34 -78.1597 35 -78.1597 36 -78.1597 37 -77.2876 38 -77.2876 39 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0.000000 -1.68754 -0.00000 13.04645 0.000000 0.000000 0.000000 4.73752 3.60540 6.68337 -0.000000 100.828709 0.000000 8.63126 0.48721 19.88996 0.000000 -100.828709 0.000000 9.29184 3.66928 3.46737 -0.242131 -0.466960 4.002522 11.34575 3.66928 10.21965 0.242131 -0.466960 -4.002522 4.07693 0.42334 23.10595 0.242131 0.466960 -4.002522 2.02303 0.42334 16.35367 -0.242131 0.466960 4.002522 2.56722 0.80707 3.65420 -4.226560 5.316345 1.319361 6.90781 0.80707 9.71253 4.226560 5.316345 -1.319361 10.80156 3.28554 22.91912 4.226560 -5.316345 -1.319361 6.46097 3.28554 16.86079 -4.226560 -5.316345 1.319361 10.52244 3.60724 4.71009 6.040643 -1.106886 6.615674 10.11516 3.60724 8.97694 -6.040643 -1.106886 -6.615674 2.84634 0.48538 21.86324 -6.040643 1.106886 -6.615674 3.25362 0.48538 17.59639 6.040643 1.106886 6.615674 9.95188 4.00736 2.03447 3.958768 2.566123 -5.824759 10.68572 4.00736 11.65256 -3.958768 2.566123 5.824759 3.41690 0.08525 24.53886 -3.958768 -2.566123 5.824759 2.68306 0.08525 14.92077 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7.441752 1.379246 3.97291 3.10658 19.89215 10.799552 -7.441752 1.379246 2.12705 3.10658 19.56748 -10.799552 -7.441752 -1.379246 4.29524 3.04845 7.41879 -50.914855 -58.719363 82.112500 5.17979 3.04845 5.94794 50.914855 -58.719363 -82.112500 9.07354 1.04416 19.15454 50.914855 58.719363 -82.112500 8.18899 1.04416 20.62538 -50.914855 58.719363 82.112500 14.81921 3.78730 5.90413 -9.704756 3.057265 -9.783072 5.81839 3.78730 7.78289 9.704756 3.057265 9.783072 -1.45043 0.30532 20.66919 9.704756 -3.057265 9.783072 7.55039 0.30532 18.79044 -9.704756 -3.057265 -9.783072 1.79687 1.39500 2.57175 -0.375845 0.084176 0.227940 7.67816 1.39500 10.79499 0.375845 0.084176 -0.227940 0.40935 2.69762 23.68129 0.375845 -0.084176 -0.227940 5.69062 2.69762 15.77834 -0.375845 -0.084176 0.227940 10.86506 3.42829 2.02885 0.058995 -0.127353 -0.672910 9.77254 3.42829 11.65817 -0.058995 -0.127353 0.672910 2.50372 0.66432 24.54447 -0.058995 0.127353 0.672910 3.59624 0.66432 14.91515 0.058995 0.127353 -0.672910 4.82786 0.87982 1.91702 -0.163276 0.176072 -0.572294 4.64717 0.87982 11.44971 0.163276 0.176072 0.572294 8.54092 3.21280 24.65630 0.163276 -0.176072 0.572294 8.72161 3.21280 15.12361 -0.163276 -0.176072 -0.572294 7.08985 2.48945 2.83207 -0.748718 0.019240 -0.447620 2.38519 2.48945 10.53466 0.748718 0.019240 0.447620 6.27893 1.60316 23.74125 0.748718 -0.019240 0.447620 10.98359 1.60316 16.03866 -0.748718 -0.019240 -0.447620 8.60315 1.64178 2.14576 -0.618816 0.524889 3.084570 0.87189 1.64178 11.22097 0.618816 0.524889 -3.084570 4.76563 2.45084 24.42756 0.618816 -0.524889 -3.084570 12.49689 2.45084 15.35235 -0.618816 -0.524889 3.084570 7.55708 0.07813 -0.34530 0.350298 0.093344 1.975213 1.91795 0.07813 13.71203 -0.350298 0.093344 -1.975213 9.18677 4.01449 0.82573 -0.350298 -0.093344 -1.975213 11.45083 4.01449 12.86129 0.350298 -0.093344 1.975213 7.59284 0.43902 8.85736 -0.663518 0.868857 1.241780 1.88219 0.43902 4.50937 0.663518 0.868857 -1.241780 5.77594 3.65360 17.71597 0.663518 -0.868857 -1.241780 11.48659 3.65360 22.06395 -0.663518 -0.868857 1.241780 9.63319 2.58377 8.29317 0.499103 1.959012 0.736894 11.00441 2.58377 5.39386 -0.499103 1.959012 -0.736894 3.73559 1.50885 18.28016 -0.499103 -1.959012 -0.736894 2.36437 1.50885 21.17947 0.499103 -1.959012 0.736894 4.01193 0.38247 8.34477 0.992091 -1.645364 0.775577 5.46310 0.38247 5.02196 -0.992091 -1.645364 -0.775577 9.35685 3.71015 18.22855 -0.992091 1.645364 -0.775577 7.90568 3.71015 21.55136 0.992091 1.645364 0.775577 1.19816 1.56709 6.72236 -3.779088 -2.082497 -0.430582 8.27687 1.56709 6.64438 3.779088 -2.082497 0.430582 1.00805 2.52553 19.53068 3.779088 2.082497 0.430582 5.09191 2.52553 19.92895 -3.779088 2.082497 -0.430582 3.05750 2.06169 3.93709 -0.899495 -0.300172 0.205669 6.41753 2.06169 9.42964 0.899495 -0.300172 -0.205669 -0.85129 2.03092 22.31595 0.899495 0.300172 -0.205669 6.95125 2.03092 17.14368 -0.899495 0.300172 0.205669 8.74225 0.84732 4.03736 -0.419154 0.753390 -0.297869 0.73278 0.84732 9.32938 0.419154 0.753390 0.297869 4.62652 3.24530 22.53597 0.419154 -0.753390 0.297869 12.63600 3.24530 17.24395 -0.419154 -0.753390 -0.297869 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -142.2525927790 eV energy without entropy= -142.1669208748 energy(sigma->0) = -142.20975683 d Force = 0.3709414E+03[-0.682E+03, 0.142E+04] d Energy =-0.3052557E+03 0.676E+03 d Force =-0.1002214E+04[-0.110E+05, 0.896E+04] d Ewald =-0.3818985E+04 0.282E+04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 305.255726 1 .order -427.572446-1358.585139 503.440247 (g-gl).g = 0.136E+04 g.g = 0.136E+04 gl.gl = 0.000E+00 g(Force) = 0.127E+04 g(Stress)= 0.880E+02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.72963 (harmonic = 0.72963) maximal distance =0.86943468 next E = -943.138936 (d E =-495.63062) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8717443E+02 (-0.9953583E+03) number of electron 319.9999996 magnetization augmentation part 17.3628198 magnetization free energy = -0.226055850446E+03 energy without entropy= -0.226025169639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.9878560E+02 (-0.9736460E+02) number of electron 320.0000000 magnetization augmentation part 25.3555816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5956 0.5956 free energy = -0.324841455277E+03 energy without entropy= -0.324841455275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.6722522E+02 (-0.8982139E+01) number of electron 319.9999996 magnetization augmentation part 19.3372053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4902 0.4902 0.4902 free energy = -0.257616238900E+03 energy without entropy= -0.257565080771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.5460304E+01 (-0.3073719E+01) number of electron 319.9999999 magnetization augmentation part 21.2326977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5088 0.5993 0.5993 0.3277 free energy = -0.252155934980E+03 energy without entropy= -0.252109638875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3499446E+01 (-0.1161684E+01) number of electron 319.9999999 magnetization augmentation part 20.4764592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5261 0.7603 0.7603 0.3844 0.1994 free energy = -0.255655381021E+03 energy without entropy= -0.255594334825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6087650E+01 (-0.7620613E+00) number of electron 319.9999997 magnetization augmentation part 20.4861678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6320 1.1106 1.1106 0.4687 0.2929 0.1774 free energy = -0.249567730597E+03 energy without entropy= -0.249528292402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1601283E+01 (-0.7920159E+00) number of electron 319.9999999 magnetization augmentation part 18.9406884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6262 1.2051 1.2051 0.6785 0.2823 0.1931 0.1931 free energy = -0.251169013285E+03 energy without entropy= -0.251134571621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2882363E+01 (-0.3032035E+00) number of electron 319.9999998 magnetization augmentation part 20.2146564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6311 1.5795 1.0931 0.5202 0.5202 0.3318 0.1863 0.1863 free energy = -0.248286650364E+03 energy without entropy= -0.248227264029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) :-0.4556338E+00 (-0.3959377E+00) number of electron 319.9999999 magnetization augmentation part 19.3892604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6943 2.2685 1.1541 0.5443 0.5443 0.3840 0.3194 0.1698 0.1698 free energy = -0.248742284124E+03 energy without entropy= -0.248701713232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1215395E+01 (-0.9352502E-01) number of electron 319.9999999 magnetization augmentation part 19.8730782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 2.3227 1.1686 0.7062 0.7062 0.3610 0.3610 0.3553 0.1719 0.1719 free energy = -0.247526889583E+03 energy without entropy= -0.247418149324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5397471E+00 (-0.9958081E-01) number of electron 319.9999999 magnetization augmentation part 19.6445175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6978 2.2913 1.1671 0.8167 0.8167 0.5788 0.3344 0.3156 0.3156 0.1708 0.1708 free energy = -0.248066636676E+03 energy without entropy= -0.248024430752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6209870E+00 (-0.4330847E-01) number of electron 319.9999998 magnetization augmentation part 19.9505295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7208 2.4249 1.3101 0.8605 0.8605 0.5976 0.5976 0.3323 0.3018 0.3018 0.1708 0.1708 free energy = -0.247445649627E+03 energy without entropy= -0.247337349432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.9270760E-02 (-0.1476569E-01) number of electron 319.9999998 magnetization augmentation part 20.1713458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7085 2.4252 1.3774 0.8278 0.8278 0.6242 0.6242 0.4816 0.3443 0.3143 0.3143 0.1708 0.1708 free energy = -0.247436378866E+03 energy without entropy= -0.247340302042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1804379E-02 (-0.1373847E-01) number of electron 319.9999998 magnetization augmentation part 20.0889353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6996 2.3707 1.2189 0.8532 0.8532 0.8896 0.8896 0.5098 0.3524 0.3060 0.3060 0.1707 0.1707 0.2039 free energy = -0.247438183245E+03 energy without entropy= -0.247331912667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2284524E-02 (-0.4733724E-03) number of electron 319.9999998 magnetization augmentation part 20.0997936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7186 2.3440 1.2662 1.2662 0.9377 0.9377 0.7568 0.4687 0.4687 0.1708 0.1708 0.3127 0.3127 0.3435 0.3045 free energy = -0.247435898721E+03 energy without entropy= -0.247328817322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1181914E-01 (-0.8378455E-03) number of electron 319.9999998 magnetization augmentation part 20.1529941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8222 2.1362 2.1362 1.9931 0.9767 0.9767 0.6364 0.6364 0.6381 0.6381 0.1708 0.1708 0.3069 0.3069 0.3468 0.2637 free energy = -0.247424079585E+03 energy without entropy= -0.247315944834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.9523462E-03 (-0.6350375E-03) number of electron 319.9999998 magnetization augmentation part 20.1671142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8171 2.1482 1.8357 1.6302 1.6302 0.9711 0.7826 0.7826 0.5920 0.5920 0.5365 0.1708 0.1708 0.3073 0.3073 0.3485 0.2672 free energy = -0.247425031931E+03 energy without entropy= -0.247313692534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2705276E-02 (-0.5488592E-03) number of electron 319.9999998 magnetization augmentation part 20.1678622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8090 2.1130 1.7613 1.7613 1.5529 1.0609 0.8292 0.8292 0.5661 0.5661 0.5714 0.5714 0.1708 0.1708 0.3477 0.3071 0.3071 0.2670 free energy = -0.247422326655E+03 energy without entropy= -0.247312438111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.3456397E-03 (-0.2364946E-04) number of electron 319.9999998 magnetization augmentation part 20.1679884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 2.3972 1.7967 1.7967 1.2812 1.2812 1.0632 0.8505 0.8505 0.6240 0.6240 0.5870 0.5870 0.1708 0.1708 0.3072 0.3072 0.3479 0.2672 free energy = -0.247422672295E+03 energy without entropy= -0.247313060740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2117456E-04 (-0.9452683E-04) number of electron 319.9999998 magnetization augmentation part 20.1679884 magnetization free energy = -0.247422651120E+03 energy without entropy= -0.247312092447E+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 -36.6254 2 -36.6254 3 -37.6185 4 -37.6185 5 -97.9050 6 -97.9050 7 -97.9050 8 -97.9050 9 -79.8149 10 -79.8149 11 -79.8149 12 -79.8149 13 -78.6738 14 -78.6738 15 -78.6738 16 -78.6738 17 -81.1575 18 -81.1575 19 -81.1575 20 -81.1575 21 -78.9554 22 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----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 -1.73202 -0.00000 12.76117 -0.000000 0.000000 0.000000 4.55473 3.48355 6.49743 -0.000000 52.219783 0.000000 8.24345 0.47398 19.37544 0.000000 -52.219783 -0.000000 9.00013 3.54467 3.32785 -0.896389 -1.573840 4.243956 10.95081 3.54467 9.90070 0.896389 -1.573840 -4.243956 3.79805 0.41286 22.54502 0.896389 1.573840 -4.243956 1.84737 0.41286 15.97218 -0.896389 1.573840 4.243956 2.47871 0.77055 3.54815 -3.411522 3.188405 1.622637 6.63075 0.77055 9.44671 3.411522 3.188405 -1.622637 10.31947 3.18698 22.32472 3.411522 -3.188405 -1.622637 6.16744 3.18698 16.42617 -3.411522 -3.188405 1.622637 10.17690 3.48923 4.51608 3.282958 0.297797 3.146324 9.77404 3.48923 8.71247 -3.282958 0.297797 -3.146324 2.62128 0.46830 21.35679 -3.282958 -0.297797 -3.146324 3.02414 0.46830 17.16040 3.282958 -0.297797 3.146324 9.64805 3.87336 1.92728 2.778846 1.447501 -3.865090 10.30289 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1.111293 1.60875 0.52291 4.56685 0.637729 0.660115 -1.111293 5.29747 3.43463 17.44487 0.637729 -0.660115 -1.111293 11.18943 3.43463 21.30602 -0.637729 -0.660115 1.111293 9.22710 2.35446 7.97038 0.316069 -0.140677 -0.589365 10.72384 2.35446 5.25817 -0.316069 -0.140677 0.589365 3.57108 1.60308 17.90249 -0.316069 0.140677 0.589365 2.07434 1.60308 20.61470 0.316069 0.140677 -0.589365 3.75095 0.56387 8.00998 1.071646 -0.567329 0.699927 5.35851 0.56387 4.98488 -1.071646 -0.567329 -0.699927 9.04723 3.39366 17.86289 -1.071646 0.567329 -0.699927 7.43967 3.39366 20.88800 1.071646 0.567329 0.699927 1.42842 1.56900 6.66062 -3.817028 -1.925266 -1.180565 7.68104 1.56900 6.33424 3.817028 -1.925266 1.180565 0.52828 2.38854 18.97856 3.817028 1.925266 1.180565 5.11714 2.38854 19.53863 -3.817028 1.925266 -1.180565 2.97768 2.16860 3.92501 -0.047768 0.628196 1.092954 6.13178 2.16860 9.06985 0.047768 0.628196 -1.092954 -1.02098 1.78894 21.71417 0.047768 -0.628196 -1.092954 6.66640 1.78894 16.80302 -0.047768 -0.628196 1.092954 8.48334 0.68686 3.97575 0.492667 -0.822877 1.885500 0.62612 0.68686 9.01911 -0.492667 -0.822877 -1.885500 4.31484 3.27067 21.89712 -0.492667 0.822877 -1.885500 12.17206 3.27067 16.85377 0.492667 0.822877 1.885500 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -251.3154048162 eV energy without entropy= -251.2048461426 energy(sigma->0) = -251.26012548 d Force = 0.1331426E+03[ 0.104E+03, 0.162E+03] d Energy = 0.1090628E+03 0.241E+02 d Force = 0.2162208E+04[ 0.174E+04, 0.258E+04] d Ewald = 0.2383285E+04-0.221E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5360161E+02 (-0.3246011E+03) number of electron 320.0000018 magnetization augmentation part 18.6137884 magnetization free energy = -0.301024286803E+03 energy without entropy= -0.300993670536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2586474E+02 (-0.2212725E+02) number of electron 320.0000025 magnetization augmentation part 23.4283228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4552 0.4552 free energy = -0.326889025839E+03 energy without entropy= -0.326866208794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.2216227E+02 (-0.1939760E+01) number of electron 320.0000018 magnetization augmentation part 20.6776991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6512 0.6512 0.6512 free energy = -0.304726756600E+03 energy without entropy= -0.304701832625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1241830E+02 (-0.4102478E+01) number of electron 320.0000021 magnetization augmentation part 20.6825703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5240 0.8120 0.4406 0.3195 free energy = -0.317145057282E+03 energy without entropy= -0.317140289206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1417441E+02 (-0.5786113E+00) number of electron 320.0000021 magnetization augmentation part 21.1834542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5815 1.1970 0.5999 0.2645 0.2645 free energy = -0.302970650798E+03 energy without entropy= -0.302948387403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.4277526E+00 (-0.2537159E+00) number of electron 320.0000021 magnetization augmentation part 20.4350660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5787 1.3047 0.5377 0.4299 0.4299 0.1915 free energy = -0.303398403438E+03 energy without entropy= -0.303347113625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1149041E+01 (-0.1216793E+00) number of electron 320.0000020 magnetization augmentation part 20.5386167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5554 1.3404 0.5426 0.5426 0.4514 0.2588 0.1963 free energy = -0.302249361947E+03 energy without entropy= -0.302182036421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1145526E+00 (-0.7532842E-01) number of electron 320.0000020 magnetization augmentation part 20.6741351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6132 1.7558 0.6499 0.6499 0.4177 0.4177 0.2008 0.2008 free energy = -0.302134809355E+03 energy without entropy= -0.302071836481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1654299E-02 (-0.5951883E-01) number of electron 320.0000020 magnetization augmentation part 20.5304366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6980 1.9731 1.0797 0.8837 0.4164 0.4164 0.4337 0.1904 0.1904 free energy = -0.302136463653E+03 energy without entropy= -0.302059705547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.3787596E-01 (-0.8489219E-01) number of electron 320.0000020 magnetization augmentation part 20.6668115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 2.0758 1.2363 0.6951 0.6951 0.4945 0.3672 0.3672 0.1866 0.1866 free energy = -0.302174339616E+03 energy without entropy= -0.302121644029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.1345260E+00 (-0.3319116E-01) number of electron 320.0000020 magnetization augmentation part 20.5809008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6937 2.1927 1.3224 0.7016 0.7016 0.5295 0.3735 0.3735 0.3686 0.1865 0.1865 free energy = -0.302039813645E+03 energy without entropy= -0.301959314528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.6661133E-03 (-0.1163282E-02) number of electron 320.0000020 magnetization augmentation part 20.5698762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6971 2.3073 1.3002 0.7699 0.7699 0.4878 0.4878 0.4527 0.3598 0.3598 0.1866 0.1866 free energy = -0.302039147532E+03 energy without entropy= -0.301956424361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1873700E-02 (-0.3078034E-03) number of electron 320.0000020 magnetization augmentation part 20.5376232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7729 2.2783 1.9446 0.8922 0.8922 0.6637 0.6637 0.4747 0.3707 0.3707 0.3510 0.1866 0.1866 free energy = -0.302041021231E+03 energy without entropy= -0.301957220735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4720217E-02 (-0.4717181E-02) number of electron 320.0000020 magnetization augmentation part 20.5646453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7670 2.2485 2.2485 0.8696 0.8696 0.6089 0.6089 0.6131 0.4415 0.3758 0.3758 0.1866 0.1866 0.3377 free energy = -0.302036301015E+03 energy without entropy= -0.301951665454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2223244E-02 (-0.2888127E-03) number of electron 320.0000020 magnetization augmentation part 20.5512268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 2.6438 2.0467 0.9558 0.9558 0.8228 0.6405 0.6405 0.6231 0.4448 0.3756 0.3756 0.1866 0.1866 0.3437 free energy = -0.302034077770E+03 energy without entropy= -0.301947758966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2764393E-03 (-0.3404244E-03) number of electron 320.0000020 magnetization augmentation part 20.5387718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8108 2.6506 2.0393 1.3835 0.9530 0.7789 0.7789 0.6099 0.6099 0.1866 0.1866 0.3770 0.3770 0.4426 0.4426 0.3464 free energy = -0.302033801331E+03 energy without entropy= -0.301946698120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1007965E-03 (-0.1805945E-04) number of electron 320.0000020 magnetization augmentation part 20.5387008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8450 2.7254 2.1873 1.6760 0.9012 0.9012 0.7629 0.7629 0.6140 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 -1.75701 -0.00000 12.60088 -0.000000 0.000000 0.000000 4.45203 3.41512 6.39296 0.000000 26.435136 0.000000 8.02556 0.46652 19.08636 -0.000000 -26.435136 0.000000 8.83623 3.47470 3.24943 -0.990790 -2.204382 3.201934 10.72891 3.47470 9.72153 0.990790 -2.204382 -3.201934 3.64136 0.40693 22.22989 0.990790 2.204382 -3.201934 1.74868 0.40693 15.75779 -0.990790 2.204382 3.201934 2.42890 0.75014 3.48858 -1.290150 1.106525 1.040345 6.47517 0.75014 9.29734 1.290150 1.106525 -1.040345 10.04869 3.13150 21.99074 1.290150 -1.106525 -1.040345 6.00242 3.13150 16.18198 -1.290150 -1.106525 1.040345 9.98290 3.42291 4.40720 0.728039 0.374990 0.449595 9.58224 3.42291 8.56376 -0.728039 0.374990 -0.449595 2.49469 0.45873 21.07212 -0.728039 -0.374990 -0.449595 2.89535 0.45873 16.91556 0.728039 -0.374990 0.449595 9.47736 3.79809 1.86699 1.617001 0.774400 -1.462003 10.08778 3.79809 11.10396 -1.617001 0.774400 1.462003 3.00022 0.08355 23.61233 -1.617001 -0.774400 1.462003 2.38981 0.08355 14.37536 1.617001 -0.774400 -1.462003 8.08551 2.01869 3.15026 0.628946 0.850784 -1.019219 11.47963 2.01869 9.82070 -0.628946 0.850784 1.019219 4.39207 1.86295 22.32906 -0.628946 -0.850784 1.019219 0.99796 1.86295 15.65862 0.628946 -0.850784 -1.019219 11.54834 1.22582 0.91039 4.105196 8.188653 7.395639 8.01680 1.22582 12.06056 -4.105196 8.188653 -7.395639 0.92925 2.65582 24.56893 -4.105196 -8.188653 -7.395639 4.46079 2.65582 13.41876 4.105196 -8.188653 7.395639 5.45808 3.12118 1.59082 2.690362 -7.755466 9.306557 3.44598 3.12118 11.19510 -2.690362 -7.755466 -9.306557 7.01950 0.76045 23.88850 -2.690362 7.755466 -9.306557 9.03161 0.76045 14.28422 2.690362 7.755466 9.306557 9.11696 0.14147 0.63728 -14.149811 3.421832 3.213445 -0.21290 0.14147 12.14864 14.149811 3.421832 -3.213445 -1.96991 -0.14147 24.74952 14.149811 -3.421832 -3.213445 7.35995 -0.14147 13.23816 -14.149811 -3.421832 3.213445 8.72393 1.00436 6.70619 -6.977597 7.426850 3.741390 10.84121 1.00436 6.26476 6.977597 7.426850 -3.741390 3.75366 2.87728 18.77313 6.977597 -7.426850 -3.741390 1.63638 2.87728 19.21456 -6.977597 -7.426850 3.741390 3.67248 2.50984 7.13007 -15.565905 -19.733710 14.125068 5.23158 2.50984 5.65585 15.565905 -19.733710 -14.125068 8.80511 1.37180 18.34925 15.565905 19.733710 -14.125068 7.24600 1.37180 19.82347 -15.565905 19.733710 14.125068 14.00883 3.52739 5.23568 -5.531441 0.148886 -10.542396 5.55631 3.52739 7.73528 5.531441 0.148886 10.542396 -1.53124 0.35425 20.24364 5.531441 -0.148886 10.542396 6.92127 0.35425 17.74404 -5.531441 -0.148886 -10.542396 1.53099 1.39176 2.25066 -1.365424 -0.641038 -3.224177 7.37307 1.39176 10.53525 1.365424 -0.641038 3.224177 0.28552 2.48988 23.04362 1.365424 0.641038 3.224177 5.10451 2.48988 14.94407 -1.365424 0.641038 -3.224177 10.60053 2.91116 1.73778 0.500970 -1.212152 -1.078764 8.96461 2.91116 11.23318 -0.500970 -1.212152 1.078764 1.87706 0.97048 23.74154 -0.500970 1.212152 1.078764 3.51298 0.97048 14.24614 0.500970 1.212152 -1.078764 4.78598 1.18265 1.79538 0.294532 1.537987 -0.539650 4.11808 1.18265 10.99053 -0.294532 1.537987 0.539650 7.69160 2.69899 23.68394 -0.294532 -1.537987 0.539650 8.35951 2.69899 14.48879 0.294532 -1.537987 -0.539650 6.54223 2.37528 2.52077 -2.494374 1.868813 -2.338184 2.36184 2.37528 10.26514 2.494374 1.868813 2.338184 5.93536 1.50636 22.95855 2.494374 -1.868813 2.338184 10.11575 1.50636 15.21418 -2.494374 -1.868813 -2.338184 8.27663 1.33113 1.70825 1.278693 -1.647682 -0.808618 0.62743 1.33113 11.07767 -1.278693 -1.647682 0.808618 4.20095 2.55051 23.77107 -1.278693 1.647682 0.808618 11.85016 2.55051 14.40165 1.278693 1.647682 -0.808618 7.48304 0.13952 -0.19992 2.763195 -0.023305 1.275799 1.42102 0.13952 12.98584 -2.763195 -0.023305 -1.275799 8.50858 3.74212 0.47747 -2.763195 0.023305 -1.275799 11.05657 3.74212 12.49348 2.763195 0.023305 1.275799 7.44758 0.56895 8.18762 0.189475 0.376013 -0.114943 1.45648 0.56895 4.59830 -0.189475 0.376013 0.114943 5.03001 3.31269 17.29170 -0.189475 -0.376013 0.114943 11.02110 3.31269 20.88102 0.189475 -0.376013 -0.114943 8.99980 2.22722 7.78970 0.021464 -1.654914 -1.659624 10.56534 2.22722 5.18126 -0.021464 -1.654914 1.659624 3.47779 1.65442 17.68962 -0.021464 1.654914 1.659624 1.91224 1.65442 20.29806 0.021464 1.654914 -1.659624 3.60544 0.66363 7.82297 0.885522 1.205696 -0.011835 5.29862 0.66363 4.96295 -0.885522 1.205696 0.011835 8.87214 3.21800 17.65635 -0.885522 -1.205696 0.011835 7.17897 3.21800 20.51637 0.885522 -1.205696 -0.011835 1.55455 1.56947 6.62440 -2.495517 -1.127212 -1.132300 7.34952 1.56947 6.16152 2.495517 -1.127212 1.132300 0.26196 2.31217 18.66989 2.495517 1.127212 1.132300 5.12807 2.31217 19.31780 -2.495517 1.127212 -1.132300 2.93224 2.22671 3.91738 0.695808 1.741673 2.040267 5.97182 2.22671 8.86854 -0.695808 1.741673 -2.040267 -1.11573 1.65493 21.37690 -0.695808 -1.741673 -2.040267 6.50577 1.65493 16.61078 0.695808 -1.741673 2.040267 8.33745 0.59819 3.94039 1.021251 -1.898880 3.164876 0.56662 0.59819 8.84553 -1.021251 -1.898880 -3.164876 4.14014 3.28345 21.53893 -1.021251 1.898880 -3.164876 11.91097 3.28345 16.63379 1.021251 1.898880 3.164876 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -306.1942121002 eV energy without entropy= -306.1069707360 energy(sigma->0) = -306.15059142 d Force = 0.5834001E+02[ 0.574E+02, 0.593E+02] d Energy = 0.5487881E+02 0.346E+01 d Force = 0.8534497E+03[ 0.716E+03, 0.991E+03] d Ewald = 0.9979600E+03-0.145E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7379630E+02 (-0.1117878E+04) number of electron 320.0000003 magnetization augmentation part 19.2378445 magnetization free energy = -0.375830005286E+03 energy without entropy= -0.375830005286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6357588E+02 (-0.8989758E+02) number of electron 320.0000002 magnetization augmentation part 24.3325503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6113 0.6113 free energy = -0.439405887866E+03 energy without entropy= -0.439405887866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1329519E+02 (-0.3283324E+01) number of electron 320.0000002 magnetization augmentation part 22.5471780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0928 0.8268 1.3588 free energy = -0.426110701679E+03 energy without entropy= -0.426110701679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1765336E+01 (-0.1695891E+01) number of electron 320.0000003 magnetization augmentation part 21.8534576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 2.2073 0.8881 0.8881 free energy = -0.424345366081E+03 energy without entropy= -0.424345366081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1396356E+00 (-0.8051283E-01) number of electron 320.0000003 magnetization augmentation part 22.0232514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 2.4932 0.8942 0.8942 0.9819 free energy = -0.424205730499E+03 energy without entropy= -0.424205730499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1473807E-01 (-0.2429582E-01) number of electron 320.0000003 magnetization augmentation part 21.9176175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.6879 1.3200 0.8376 0.8376 0.9210 free energy = -0.424190992425E+03 energy without entropy= -0.424190992425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8754140E-02 (-0.3457297E-02) number of electron 320.0000003 magnetization augmentation part 21.9454293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 3.2199 1.8594 0.9555 0.8640 0.8640 0.6707 free energy = -0.424182238285E+03 energy without entropy= -0.424182238285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1273621E-02 (-0.1233941E-02) number of electron 320.0000003 magnetization augmentation part 21.9556931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 2.5525 1.9234 1.1369 1.1369 0.8457 0.8457 0.7117 free energy = -0.424180964664E+03 energy without entropy= -0.424180964664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4854662E-03 (-0.3112455E-03) number of electron 320.0000003 magnetization augmentation part 21.9453541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 2.7447 1.7674 1.7674 0.9601 0.8647 0.8647 0.7175 0.7175 free energy = -0.424180479197E+03 energy without entropy= -0.424180479197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3310845E-04 (-0.2366287E-04) number of electron 320.0000003 magnetization augmentation part 21.9453541 magnetization free energy = -0.424180512306E+03 energy without entropy= -0.424180512306E+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 -37.3791 2 -37.3792 3 -37.4401 4 -37.4401 5 -97.5706 6 -97.5706 7 -97.5706 8 -97.5706 9 -77.2756 10 -77.2756 11 -77.2756 12 -77.2756 13 -76.9679 14 -76.9679 15 -76.9679 16 -76.9679 17 -77.7867 18 -77.7867 19 -77.7867 20 -77.7867 21 -76.9414 22 -76.9414 23 -76.9414 24 -76.9414 25 -75.1087 26 -75.1087 27 -75.1087 28 -75.1087 29 -74.8264 30 -74.8264 31 -74.8264 32 -74.8264 33 -75.2292 34 -75.2292 35 -75.2292 36 -75.2292 37 -76.0279 38 -76.0279 39 -76.0279 40 -76.0279 41 -74.4903 42 -74.4903 43 -74.4903 44 -74.4903 45 -75.2404 46 -75.2404 47 -75.2404 48 -75.2404 49 -37.6331 50 -37.6331 51 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0.149E+02 -.136E+02 0.325E+02 -.688E+00 0.229E+01 -.245E+01 0.139E-03 -.701E-03 0.433E-02 0.154E+02 0.141E+02 0.337E+02 -.149E+02 -.136E+02 -.325E+02 0.688E+00 0.229E+01 0.245E+01 -.139E-03 -.701E-03 -.433E-02 ----------------------------------------------------------------------------------------------- 0.224E-10 0.821E-10 -.688E-10 0.131E-12 -.711E-13 0.334E-12 -.143E-13 0.711E-14 0.155E-13 -.607E-12 -.373E-12 0.742E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 -1.80454 -0.00000 12.29610 -0.000000 0.000000 0.000000 4.25675 3.28512 6.19431 -0.000000 4.677098 0.000000 7.61123 0.45220 18.53667 0.000000 -4.677098 0.000000 8.52458 3.34180 3.10016 -0.669619 -1.283270 2.317279 10.30696 3.34180 9.38097 0.669619 -1.283270 -2.317279 3.34339 0.39552 21.63081 0.669619 1.283270 -2.317279 1.56102 0.39552 15.35001 -0.669619 1.283270 2.317279 2.33383 0.71173 3.37532 0.710236 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2.454871 -3.172155 -2.686202 0.46055 1.12659 10.97397 -2.454871 -3.172155 2.686202 3.81503 2.61073 23.31632 -2.454871 3.172155 2.686202 11.40742 2.61073 13.75701 2.454871 3.172155 -2.686202 7.42282 0.17921 -0.10770 4.690234 -0.037991 2.179382 1.09068 0.17921 12.49631 -4.690234 -0.037991 -2.179382 8.05424 3.55811 0.24647 -4.690234 0.037991 -2.179382 10.77730 3.55811 12.23466 4.690234 0.037991 2.179382 7.34154 0.65245 7.73360 2.415035 0.623312 -2.842853 1.17196 0.65245 4.65501 -2.415035 0.623312 2.842853 4.52644 3.08487 16.99737 -2.415035 -0.623312 2.842853 10.69602 3.08487 20.07596 2.415035 -0.623312 -2.842853 8.57072 1.99120 7.44860 -0.454400 -3.080196 -2.655696 10.26082 1.99120 5.03253 0.454400 -3.080196 2.655696 3.29726 1.74612 17.28237 0.454400 3.080196 2.655696 1.60716 1.74612 19.69845 -0.454400 3.080196 -2.655696 3.33291 0.84536 7.47141 0.664592 4.408722 -1.433217 5.18059 0.84536 4.91721 -0.664592 4.408722 1.433217 8.53507 2.89196 17.25957 -0.664592 -4.408722 1.433217 6.68739 2.89196 19.81377 0.664592 -4.408722 -1.433217 1.78244 1.56817 6.54985 2.243059 1.369583 0.109226 6.73106 1.56817 5.83877 -2.243059 1.369583 -0.109226 -0.23250 2.16915 18.08861 -2.243059 -1.369583 -0.109226 5.13691 2.16915 18.89221 2.243059 -1.369583 0.109226 2.84368 2.33003 3.89979 1.409475 3.323985 3.252287 5.66982 2.33003 8.48883 -1.409475 3.323985 -3.252287 -1.29374 1.40729 20.73867 -1.409475 -3.323985 -3.252287 6.19815 1.40729 16.24215 1.409475 -3.323985 3.252287 8.05849 0.43501 3.87040 1.266530 -2.708855 3.670971 0.45501 0.43501 8.51822 -1.266530 -2.708855 -3.670971 3.80948 3.30231 20.86058 -1.266530 2.708855 -3.670971 11.41297 3.30231 16.21276 1.266530 2.708855 3.670971 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -429.0395117405 eV energy without entropy= -429.0395117405 energy(sigma->0) = -429.03951174 d Force = 0.1129683E+03[ 0.118E+03, 0.107E+03] d Energy = 0.1228453E+03-0.988E+01 d Force = 0.7899257E+03[ 0.240E+03, 0.134E+04] d Ewald = 0.1128078E+04-0.338E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5216276E+02 (-0.3203117E+03) number of electron 320.0000004 magnetization augmentation part 22.2822260 magnetization free energy = -0.476343236021E+03 energy without entropy= -0.476343236021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.8155681E+01 (-0.1184960E+02) number of electron 320.0000004 magnetization augmentation part 23.4449749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8746 0.8746 free energy = -0.484498917008E+03 energy without entropy= -0.484498917008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.8635488E+00 (-0.2474015E+00) number of electron 320.0000004 magnetization augmentation part 23.3290413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 1.0079 1.7828 free energy = -0.483635368167E+03 energy without entropy= -0.483635368167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.4048135E+00 (-0.1582066E+00) number of electron 320.0000004 magnetization augmentation part 23.2251141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 1.9477 0.9627 0.9627 free energy = -0.483230554646E+03 energy without entropy= -0.483230554646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1577716E-01 (-0.2348838E-01) number of electron 320.0000004 magnetization augmentation part 23.2600649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2409 2.0100 1.0345 1.0345 0.8847 free energy = -0.483214777490E+03 energy without entropy= -0.483214777490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1541550E-02 (-0.2953715E-02) number of electron 320.0000004 magnetization augmentation part 23.2563610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 1.8446 1.8446 0.9225 0.8817 0.8817 free energy = -0.483216319040E+03 energy without entropy= -0.483216319040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.5334985E-03 (-0.2492003E-03) number of electron 320.0000004 magnetization augmentation part 23.2575890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 2.4606 2.4606 0.9185 0.9185 0.9841 0.9841 free energy = -0.483215785542E+03 energy without entropy= -0.483215785542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.7907318E-04 (-0.2038597E-03) number of electron 320.0000004 magnetization augmentation part 23.2530638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 2.7359 2.0521 1.3182 1.0153 0.8387 0.9623 0.9623 free energy = -0.483215864615E+03 energy without entropy= -0.483215864615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.5874464E-04 (-0.4887272E-04) number of electron 320.0000004 magnetization augmentation part 23.2530638 magnetization free energy = -0.483215805870E+03 energy without entropy= -0.483215805870E+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 -38.0539 2 -38.0539 3 -38.3147 4 -38.3147 5 -96.2316 6 -96.2316 7 -96.2316 8 -96.2316 9 -75.8659 10 -75.8659 11 -75.8659 12 -75.8659 13 -75.7309 14 -75.7309 15 -75.7309 16 -75.7309 17 -76.1158 18 -76.1158 19 -76.1158 20 -76.1158 21 -75.7325 22 -75.7325 23 -75.7325 24 -75.7325 25 -75.3570 26 -75.3570 27 -75.3570 28 -75.3570 29 -75.1230 30 -75.1230 31 -75.1230 32 -75.1230 33 -75.4607 34 -75.4607 35 -75.4607 36 -75.4607 37 -75.9733 38 -75.9733 39 -75.9733 40 -75.9733 41 -75.3563 42 -75.3563 43 -75.3563 44 -75.3563 45 -75.5210 46 -75.5210 47 -75.5210 48 -75.5210 49 -38.3611 50 -38.3611 51 -38.3611 52 -38.3611 53 -37.8761 54 -37.8761 55 -37.8761 56 -37.8761 57 -37.5918 58 -37.5918 59 -37.5918 60 -37.5918 61 -38.1827 62 -38.1827 63 -38.1827 64 -38.1827 65 -38.2529 66 -38.2529 67 -38.2529 68 -38.2529 69 -38.1412 70 -38.1412 71 -38.1412 72 -38.1412 73 -38.3827 74 -38.3827 75 -38.3827 76 -38.3827 77 -38.6190 78 -38.6190 79 -38.6190 80 -38.6190 81 -37.8733 82 -37.8733 83 -37.8733 84 -37.8733 85 -37.7263 86 -37.7263 87 -37.7263 88 -37.7263 89 -38.2144 90 -38.2144 91 -38.2144 92 -38.2144 93 -38.5293 94 -38.5293 95 -38.5293 96 -38.5293 E-fermi : -1.1251 XC(G=0): -8.1958 alpha+bet : -6.4429 Fermi energy: -1.1251120037 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2936 2.00000 2 -24.2930 2.00000 3 -24.2923 2.00000 4 -24.2917 2.00000 5 -20.4455 2.00000 6 -20.4367 2.00000 7 -20.4227 2.00000 8 -20.4134 2.00000 9 -20.1684 2.00000 10 -20.1683 2.00000 11 -20.1669 2.00000 12 -20.1662 2.00000 13 -20.1313 2.00000 14 -20.1293 2.00000 15 -20.1183 2.00000 16 -20.1150 2.00000 17 -19.9824 2.00000 18 -19.9731 2.00000 19 -19.6852 2.00000 20 -19.6775 2.00000 21 -19.5296 2.00000 22 -19.5279 2.00000 23 -19.4757 2.00000 24 -19.4737 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2.588382 0.14757 2.28083 22.37876 0.841579 0.828723 2.588382 4.51404 2.28083 14.09863 -0.841579 0.828723 -2.588382 10.31799 2.40088 1.43980 1.249323 -3.286843 -2.119020 8.14675 2.40088 10.79643 -1.249323 -3.286843 2.119020 1.24518 1.26428 22.91701 -1.249323 3.286843 2.119020 3.41642 1.26428 13.56038 1.249323 3.286843 -2.119020 4.73302 1.47258 1.66794 0.704215 3.825234 -0.804079 3.58519 1.47258 10.52203 -0.704215 3.825234 0.804079 6.83015 2.19258 22.68887 -0.704215 -3.825234 0.804079 7.97798 2.19258 13.83477 0.704215 -3.825234 -0.804079 5.99237 2.25728 2.20938 -1.524198 1.601663 -1.558593 2.32584 2.25728 9.98058 1.524198 1.601663 1.558593 5.57080 1.40788 22.14742 1.524198 -1.601663 1.558593 9.23733 1.40788 14.37622 -1.524198 -1.601663 -1.558593 7.94105 1.02588 1.26895 1.645401 -2.176411 -1.806745 0.37717 1.02588 10.92102 -1.645401 -2.176411 1.806745 3.62212 2.63928 23.08786 -1.645401 2.176411 1.806745 11.18600 2.63928 13.43578 1.645401 2.176411 -1.806745 7.39084 0.19861 -0.06300 3.475250 0.003328 1.656029 0.92737 0.19861 12.25296 -3.475250 0.003328 -1.656029 7.82894 3.46655 0.13238 -3.475250 -0.003328 -1.656029 10.63580 3.46655 12.10384 3.475250 -0.003328 1.656029 7.28723 0.69315 7.50737 2.158725 0.601215 -2.462892 1.03099 0.69315 4.68259 -2.158725 0.601215 2.462892 4.27594 2.97201 16.84943 -2.158725 -0.601215 2.462892 10.53218 2.97201 19.67421 2.158725 -0.601215 -2.462892 8.35700 1.87473 7.27870 -0.136661 -1.626935 -1.444159 10.10773 1.87473 4.95752 0.136661 -1.626935 1.444159 3.20617 1.79043 17.07810 0.136661 1.626935 1.444159 1.45543 1.79043 19.39928 -0.136661 1.626935 -1.444159 3.19772 0.93415 7.29667 0.627714 3.662798 -1.120152 5.12049 0.93415 4.89330 -0.627714 3.662798 1.120152 8.36545 2.73101 17.06014 -0.627714 -3.662798 1.120152 6.44268 2.73101 19.46351 0.627714 -3.662798 -1.120152 1.89328 1.56695 6.51110 3.799045 2.112963 0.632571 6.42493 1.56695 5.67887 -3.799045 2.112963 -0.632571 -0.47663 2.09821 17.79945 -3.799045 -2.112963 -0.632571 5.13824 2.09821 18.67794 3.799045 -2.112963 0.632571 2.79882 2.37982 3.89020 0.974567 2.362238 2.259153 5.51939 2.37982 8.29977 -0.974567 2.362238 -2.259153 -1.38217 1.28534 20.42035 -0.974567 -2.362238 -2.259153 6.04378 1.28534 16.05703 0.974567 -2.362238 2.259153 7.91861 0.35484 3.83470 0.710706 -1.184461 1.817234 0.39961 0.35484 8.35527 -0.710706 -1.184461 -1.817234 3.64456 3.31032 20.52211 -0.710706 1.184461 -1.817234 11.16356 3.31032 16.00153 0.710706 1.184461 1.817234 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -488.5320742032 eV energy without entropy= -488.5320742032 energy(sigma->0) = -488.53207420 d Force = 0.5252769E+02[ 0.449E+02, 0.602E+02] d Energy = 0.5949256E+02-0.696E+01 d Force =-0.6540194E+02[-0.252E+03, 0.122E+03] d Ewald = 0.1056548E+03-0.171E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1544256E+02 (-0.8674083E+02) number of electron 319.9999991 magnetization augmentation part 23.8588035 magnetization free energy = -0.498658429011E+03 energy without entropy= -0.498658429011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1878517E+01 (-0.2502294E+01) number of electron 319.9999991 magnetization augmentation part 24.2512812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 1.0518 free energy = -0.500536946259E+03 energy without entropy= -0.500536946259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2972054E+00 (-0.5173248E-01) number of electron 319.9999991 magnetization augmentation part 24.2849613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 1.0831 1.8341 free energy = -0.500239740887E+03 energy without entropy= -0.500239740887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8786437E-01 (-0.3009452E-01) number of electron 319.9999991 magnetization augmentation part 24.2398448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 2.1394 0.9725 0.9725 free energy = -0.500151876514E+03 energy without entropy= -0.500151876514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1521292E-02 (-0.5094273E-02) number of electron 319.9999991 magnetization augmentation part 24.2427125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 2.0527 0.9219 0.9219 0.9539 free energy = -0.500153397806E+03 energy without entropy= -0.500153397806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.4529133E-03 (-0.3703732E-03) number of electron 319.9999991 magnetization augmentation part 24.2429208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 1.9702 1.4676 1.0020 1.0344 1.0344 free energy = -0.500152944893E+03 energy without entropy= -0.500152944893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2685727E-03 (-0.8461164E-04) number of electron 319.9999991 magnetization augmentation part 24.2423246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 2.4208 2.4208 0.9699 0.9699 0.9802 0.9802 free energy = -0.500152676320E+03 energy without entropy= -0.500152676320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.6939110E-05 (-0.4695678E-04) number of electron 319.9999991 magnetization augmentation part 24.2423246 magnetization free energy = -0.500152683259E+03 energy without entropy= -0.500152683259E+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 -38.4666 2 -38.4666 3 -38.8061 4 -38.8061 5 -95.6007 6 -95.6007 7 -95.6007 8 -95.6007 9 -75.2403 10 -75.2403 11 -75.2403 12 -75.2403 13 -75.1719 14 -75.1719 15 -75.1719 16 -75.1719 17 -75.3389 18 -75.3389 19 -75.3389 20 -75.3389 21 -75.1827 22 -75.1827 23 -75.1827 24 -75.1827 25 -75.5946 26 -75.5946 27 -75.5946 28 -75.5946 29 -75.3603 30 -75.3603 31 -75.3603 32 -75.3603 33 -75.6800 34 -75.6800 35 -75.6800 36 -75.6800 37 -76.0889 38 -76.0889 39 -76.0889 40 -76.0889 41 -75.7869 42 -75.7869 43 -75.7869 44 -75.7869 45 -75.7628 46 -75.7628 47 -75.7628 48 -75.7628 49 -39.2716 50 -39.2716 51 -39.2716 52 -39.2716 53 -38.6639 54 -38.6639 55 -38.6639 56 -38.6639 57 -38.3158 58 -38.3158 59 -38.3158 60 -38.3158 61 -39.0216 62 -39.0216 63 -39.0216 64 -39.0216 65 -39.2960 66 -39.2960 67 -39.2960 68 -39.2960 69 -38.9711 70 -38.9710 71 -38.9711 72 -38.9710 73 -39.4313 74 -39.4313 75 -39.4313 76 -39.4313 77 -39.4470 78 -39.4470 79 -39.4470 80 -39.4470 81 -38.8812 82 -38.8812 83 -38.8812 84 -38.8812 85 -38.6350 86 -38.6350 87 -38.6350 88 -38.6350 89 -39.0787 90 -39.0787 91 -39.0787 92 -39.0787 93 -39.4215 94 -39.4216 95 -39.4215 96 -39.4216 E-fermi : -1.2836 XC(G=0): -8.2067 alpha+bet : -6.6061 Fermi energy: -1.2835786699 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9514 2.00000 2 -23.9504 2.00000 3 -23.9494 2.00000 4 -23.9484 2.00000 5 -20.9991 2.00000 6 -20.9986 2.00000 7 -20.7692 2.00000 8 -20.7674 2.00000 9 -20.5680 2.00000 10 -20.5657 2.00000 11 -20.4647 2.00000 12 -20.4623 2.00000 13 -20.4620 2.00000 14 -20.4590 2.00000 15 -20.2981 2.00000 16 -20.2981 2.00000 17 -20.2230 2.00000 18 -20.2221 2.00000 19 -20.1495 2.00000 20 -20.1493 2.00000 21 -20.0519 2.00000 22 -20.0495 2.00000 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7.0071 0.00000 177 7.1201 0.00000 178 7.1614 0.00000 179 7.1949 0.00000 180 7.2574 0.00000 181 7.4356 0.00000 182 7.5108 0.00000 183 7.5777 0.00000 184 7.6645 0.00000 185 7.7039 0.00000 186 7.7568 0.00000 187 7.7726 0.00000 188 7.8978 0.00000 189 7.9081 0.00000 190 7.9751 0.00000 191 7.9919 0.00000 192 8.0531 0.00000 193 8.1833 0.00000 194 8.3491 0.00000 195 8.3696 0.00000 196 8.3747 0.00000 197 8.3806 0.00000 198 8.4742 0.00000 199 8.6033 0.00000 200 8.6885 0.00000 201 8.7489 0.00000 202 8.8289 0.00000 203 8.8396 0.00000 204 8.8669 0.00000 205 9.0179 0.00000 206 9.0927 0.00000 207 9.1392 0.00000 208 9.2716 0.00000 209 9.3131 0.00000 210 9.3457 0.00000 211 9.3613 0.00000 212 9.3772 0.00000 213 9.4512 0.00000 214 9.4956 0.00000 215 9.7116 0.00000 216 9.7476 0.00000 217 9.7575 0.00000 218 9.7671 0.00000 219 9.8440 0.00000 220 9.8802 0.00000 221 9.9793 0.00000 222 10.0435 0.00000 223 10.1523 0.00000 224 10.1576 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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-8.1722 2.00000 53 -8.0708 2.00000 54 -8.0324 2.00000 55 -7.9769 2.00000 56 -7.9519 2.00000 57 -7.8138 2.00000 58 -7.7725 2.00000 59 -7.6853 2.00000 60 -7.6729 2.00000 61 -7.5349 2.00000 62 -7.5178 2.00000 63 -7.5030 2.00000 64 -7.4381 2.00000 65 -7.3594 2.00000 66 -7.2954 2.00000 67 -7.2158 2.00000 68 -7.1760 2.00000 69 -7.1344 2.00000 70 -7.0904 2.00000 71 -7.0606 2.00000 72 -6.9780 2.00000 73 -6.8906 2.00000 74 -6.8576 2.00000 75 -6.7999 2.00000 76 -6.7772 2.00000 77 -6.7219 2.00000 78 -6.6719 2.00000 79 -6.5663 2.00000 80 -6.5318 2.00000 81 -6.5117 2.00000 82 -6.4677 2.00000 83 -6.3660 2.00000 84 -6.3035 2.00000 85 -6.0571 2.00000 86 -6.0404 2.00000 87 -5.9442 2.00000 88 -5.8058 2.00000 89 -5.7683 2.00000 90 -5.7505 2.00000 91 -5.7331 2.00000 92 -5.6732 2.00000 93 -5.6525 2.00000 94 -5.6041 2.00000 95 -5.3063 2.00000 96 -5.2760 2.00000 97 -5.2385 2.00000 98 -5.2295 2.00000 99 -5.1609 2.00000 100 -5.1519 2.00000 101 -5.0779 2.00000 102 -5.0597 2.00000 103 -5.0289 2.00000 104 -4.9591 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----------------------------------------------------------------------------------------------- 0.170E-10 0.665E-10 0.214E-09 0.167E-12 0.782E-13 0.156E-12 -.466E-14 0.977E-14 0.178E-14 -.323E-12 -.105E-11 0.130E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 -1.84019 -0.00000 12.06751 0.000000 0.000000 -0.000000 4.11029 3.18767 6.04532 -0.000000 1.069135 -0.000000 7.30048 0.44141 18.12440 0.000000 -1.069135 -0.000000 8.29085 3.24218 2.98816 -0.232661 -0.249138 0.622990 9.99048 3.24218 9.12562 0.232661 -0.249138 -0.622990 3.11992 0.38690 21.18156 0.232661 0.249138 -0.622990 1.42028 0.38690 15.04410 -0.232661 0.249138 0.622990 2.26237 0.68312 3.29039 -0.152380 0.205448 0.179667 5.95820 0.68312 8.80025 0.152380 0.205448 -0.179667 9.14840 2.94596 20.87933 0.152380 -0.205448 -0.179667 5.45256 2.94596 15.36946 -0.152380 -0.205448 0.179667 9.33848 3.20214 4.04584 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2.06289 18.57042 2.615122 -1.779110 0.369136 2.77625 2.40424 3.88520 0.313984 0.232091 0.640503 5.44432 2.40424 8.20544 -0.313984 0.232091 -0.640503 -1.42625 1.22484 20.26139 -0.313984 -0.232091 -0.640503 5.96645 1.22484 15.96427 0.313984 -0.232091 0.640503 7.84856 0.31511 3.81667 0.124450 0.953267 -0.208425 0.37201 0.31511 8.27398 -0.124450 0.953267 0.208425 3.56220 3.31397 20.35305 -0.124450 -0.953267 0.208425 11.03876 3.31397 15.89574 0.124450 -0.953267 -0.208425 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.7399739263 eV energy without entropy= -505.7399739263 energy(sigma->0) = -505.73997393 d Force = 0.1529026E+02[ 0.795E+01, 0.226E+02] d Energy = 0.1720790E+02-0.192E+01 d Force =-0.1878025E+03[-0.248E+03,-0.127E+03] d Ewald =-0.1049644E+03-0.828E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.6800728E+00 (-0.1555791E+02) number of electron 320.0000000 magnetization augmentation part 24.5902936 magnetization free energy = -0.500832749103E+03 energy without entropy= -0.500832749103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3138472E+00 (-0.4377903E+00) number of electron 320.0000000 magnetization augmentation part 24.7419089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0976 1.0976 free energy = -0.501146596309E+03 energy without entropy= -0.501146596309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6834591E-01 (-0.1044154E-01) number of electron 320.0000000 magnetization augmentation part 24.7618541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 1.1341 1.7654 free energy = -0.501078250397E+03 energy without entropy= -0.501078250397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1648617E-01 (-0.5683141E-02) number of electron 320.0000000 magnetization augmentation part 24.7446750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 2.2354 1.0034 1.0034 free energy = -0.501061764231E+03 energy without entropy= -0.501061764231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3543692E-03 (-0.9245261E-03) number of electron 320.0000000 magnetization augmentation part 24.7441496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2153 2.1105 0.9347 0.9347 0.8815 free energy = -0.501062118600E+03 energy without entropy= -0.501062118600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1590152E-03 (-0.4975716E-04) number of electron 320.0000000 magnetization augmentation part 24.7436906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 2.1775 1.4711 1.0000 1.1600 1.1600 free energy = -0.501061959585E+03 energy without entropy= -0.501061959585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.6125014E-04 (-0.2220140E-04) number of electron 320.0000000 magnetization augmentation part 24.7436906 magnetization free energy = -0.501061898335E+03 energy without entropy= -0.501061898335E+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 -38.6513 2 -38.6513 3 -39.0193 4 -39.0193 5 -95.3589 6 -95.3589 7 -95.3589 8 -95.3589 9 -75.0053 10 -75.0053 11 -75.0053 12 -75.0053 13 -74.9607 14 -74.9607 15 -74.9607 16 -74.9607 17 -75.0425 18 -75.0425 19 -75.0425 20 -75.0425 21 -74.9740 22 -74.9740 23 -74.9740 24 -74.9740 25 -75.7243 26 -75.7243 27 -75.7243 28 -75.7243 29 -75.4840 30 -75.4840 31 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-0.000000 -1.84512 -0.00000 12.03589 0.000000 0.000000 -0.000000 4.09003 3.17419 6.02471 0.000000 0.839898 -0.000000 7.25749 0.43992 18.06737 -0.000000 -0.839898 -0.000000 8.25852 3.22841 2.97266 -0.160765 -0.117967 0.353873 9.94671 3.22841 9.09030 0.160765 -0.117967 -0.353873 3.08900 0.38570 21.11942 0.160765 0.117967 -0.353873 1.40081 0.38570 15.00178 -0.160765 0.117967 0.353873 2.25247 0.67917 3.27864 -0.346652 0.391818 0.229827 5.92758 0.67917 8.77078 0.346652 0.391818 -0.229827 9.09505 2.93494 20.81344 0.346652 -0.391818 -0.229827 5.41994 2.93494 15.32130 -0.346652 -0.391818 0.229827 9.30031 3.18904 4.02445 0.373933 -0.072962 0.296268 8.90492 3.18904 8.03851 -0.373933 -0.072962 -0.296268 2.04721 0.42506 20.06763 -0.373933 0.072962 -0.296268 2.44261 0.42506 16.05357 0.373933 0.072962 0.296268 8.87593 3.53293 1.65395 0.554912 0.179278 -0.651140 9.32930 3.53293 10.40900 -0.554912 0.179278 0.651140 2.47159 0.08118 22.43813 -0.554912 -0.179278 0.651140 2.01822 0.08118 13.68308 0.554912 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1.206805 1.731780 8.20612 1.79294 7.15876 1.273952 2.095724 0.847152 9.99910 1.79294 4.90419 -1.273952 2.095724 -0.847152 3.14140 1.82116 16.93332 -1.273952 -2.095724 -0.847152 1.34842 1.82116 19.18788 1.273952 -2.095724 0.847152 3.10252 0.99613 7.17346 1.393441 -0.536305 0.853142 5.07754 0.99613 4.87596 -1.393441 -0.536305 -0.853142 8.24500 2.61798 16.91862 -1.393441 0.536305 -0.853142 6.26999 2.61798 19.21612 1.393441 0.536305 0.853142 1.97045 1.56585 6.48308 0.986111 1.299955 -0.095165 6.20960 1.56585 5.56634 -0.986111 1.299955 0.095165 -0.64810 2.04825 17.59547 -0.986111 -1.299955 0.095165 5.13792 2.04825 18.52574 0.986111 -1.299955 -0.095165 2.76686 2.41429 3.88309 -0.124658 -1.338937 -0.434138 5.41319 2.41429 8.16634 0.124658 -1.338937 0.434138 -1.44451 1.19981 20.19546 0.124658 1.338937 0.434138 5.93433 1.19981 15.92574 -0.124658 1.338937 -0.434138 7.81948 0.29869 3.80915 -0.208195 2.325860 -1.376068 0.36058 0.29869 8.24027 0.208195 2.325860 1.376068 3.52804 3.31542 20.28293 0.208195 -2.325860 1.376068 10.98695 3.31542 15.85181 -0.208195 -2.325860 -1.376068 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.7614994300 eV energy without entropy= -506.7614994300 energy(sigma->0) = -506.76149943 d Force = 0.1042080E+01[-0.123E+01, 0.332E+01] d Energy = 0.1021526E+01 0.206E-01 d Force =-0.1157840E+03[-0.128E+03,-0.104E+03] d Ewald =-0.8223801E+02-0.335E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2314813E+00 (-0.1619629E+01) number of electron 319.9999993 magnetization augmentation part 24.6283596 magnetization free energy = -0.501293440859E+03 energy without entropy= -0.501293440859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3076737E-01 (-0.4471737E-01) number of electron 319.9999993 magnetization augmentation part 24.5825331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1314 1.1314 free energy = -0.501324208231E+03 energy without entropy= -0.501324208231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.7044021E-02 (-0.1077113E-02) number of electron 319.9999993 magnetization augmentation part 24.5711937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 1.1116 1.8279 free energy = -0.501317164210E+03 energy without entropy= -0.501317164210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1488948E-02 (-0.6021019E-03) number of electron 319.9999993 magnetization augmentation part 24.5735817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 2.1583 1.0112 1.0112 free energy = -0.501315675262E+03 energy without entropy= -0.501315675262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5231790E-04 (-0.9074089E-04) number of electron 319.9999993 magnetization augmentation part 24.5735817 magnetization free energy = -0.501315727580E+03 energy without entropy= -0.501315727580E+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 -38.9588 4 -38.9588 5 -95.4324 6 -95.4323 7 -95.4324 8 -95.4323 9 -75.0790 10 -75.0790 11 -75.0790 12 -75.0790 13 -75.0273 14 -75.0273 15 -75.0273 16 -75.0273 17 -75.1342 18 -75.1342 19 -75.1342 20 -75.1342 21 -75.0392 22 -75.0392 23 -75.0392 24 -75.0392 25 -75.6764 26 -75.6763 27 -75.6764 28 -75.6763 29 -75.4402 30 -75.4402 31 -75.4402 32 -75.4402 33 -75.7576 34 -75.7576 35 -75.7576 36 -75.7576 37 -76.1518 38 -76.1518 39 -76.1518 40 -76.1518 41 -75.9172 42 -75.9172 43 -75.9172 44 -75.9172 45 -75.8498 46 -75.8498 47 -75.8498 48 -75.8498 49 -39.6300 50 -39.6300 51 -39.6300 52 -39.6300 53 -39.0540 54 -39.0540 55 -39.0540 56 -39.0540 57 -38.6661 58 -38.6661 59 -38.6661 60 -38.6661 61 -39.3400 62 -39.3400 63 -39.3400 64 -39.3400 65 -39.7460 66 -39.7460 67 -39.7460 68 -39.7460 69 -39.3279 70 -39.3279 71 -39.3279 72 -39.3279 73 -39.9501 74 -39.9501 75 -39.9501 76 -39.9501 77 -39.7849 78 -39.7849 79 -39.7849 80 -39.7849 81 -39.3112 82 -39.3112 83 -39.3112 84 -39.3112 85 -39.0642 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0.163E-11 0.308E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 -1.84353 -0.00000 12.04605 -0.000000 -0.000000 0.000000 4.09654 3.17852 6.03133 0.000000 0.910897 0.000000 7.27131 0.44040 18.08569 -0.000000 -0.910897 0.000000 8.26891 3.23283 2.97764 -0.182442 -0.159480 0.437308 9.96077 3.23283 9.10165 0.182442 -0.159480 -0.437308 3.09894 0.38609 21.13939 0.182442 0.159480 -0.437308 1.40707 0.38609 15.01538 -0.182442 0.159480 0.437308 2.25565 0.68044 3.28241 -0.284608 0.332453 0.215774 5.93742 0.68044 8.78025 0.284608 0.332453 -0.215774 9.11219 2.93848 20.83461 0.284608 -0.332453 -0.215774 5.43043 2.93848 15.33678 -0.284608 -0.332453 0.215774 9.31257 3.19325 4.03132 0.293908 -0.069058 0.209214 8.91711 3.19325 8.04796 -0.293908 -0.069058 -0.209214 2.05527 0.42567 20.08571 -0.293908 0.069058 -0.209214 2.45074 0.42567 16.06907 0.293908 0.069058 0.209214 8.88674 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0.71885 7.36268 -1.229920 -0.869519 1.028794 0.94111 0.71885 4.69999 1.229920 -0.869519 -1.028794 4.11588 2.90007 16.75435 1.229920 0.869519 -1.028794 10.42673 2.90007 19.41704 -1.229920 0.869519 1.028794 8.22034 1.80064 7.17006 1.060293 1.584641 0.564743 10.00934 1.80064 4.90922 -1.060293 1.584641 -0.564743 3.14751 1.81828 16.94697 -1.060293 -1.584641 -0.564743 1.35850 1.81828 19.20781 1.060293 -1.584641 0.564743 3.11148 0.99030 7.18507 1.235936 0.120981 0.534148 5.08159 0.99030 4.87760 -1.235936 0.120981 -0.534148 8.25636 2.62862 16.93196 -1.235936 -0.120981 -0.534148 6.28626 2.62862 19.23943 1.235936 -0.120981 0.534148 1.96320 1.56596 6.48573 1.622528 1.484768 0.090972 6.22988 1.56596 5.57694 -1.622528 1.484768 -0.090972 -0.63196 2.05296 17.61469 -1.622528 -1.484768 -0.090972 5.13797 2.05296 18.54009 1.622528 -1.484768 0.090972 2.76988 2.41106 3.88376 0.029836 -0.774488 -0.056256 5.42320 2.41106 8.17891 -0.029836 -0.774488 0.056256 -1.43864 1.20786 20.21665 -0.029836 0.774488 0.056256 5.94465 1.20786 15.93812 0.029836 0.774488 -0.056256 7.82882 0.30397 3.81156 -0.094529 1.845482 -0.976544 0.36425 0.30397 8.25111 0.094529 1.845482 0.976544 3.53902 3.31495 20.30547 0.094529 -1.845482 0.976544 11.00359 3.31495 15.86592 -0.094529 -1.845482 -0.976544 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.9794290071 eV energy without entropy= -506.9794290071 energy(sigma->0) = -506.97942901 d Force = 0.1324011E+00[-0.133E+00, 0.398E+00] d Energy = 0.2179296E+00-0.855E-01 d Force = 0.4001393E+02[ 0.387E+02, 0.413E+02] d Ewald = 0.2923078E+02 0.108E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5608036E-03 (-0.1897922E-01) number of electron 319.9999994 magnetization augmentation part 24.5873111 magnetization free energy = -0.501315114458E+03 energy without entropy= -0.501315114458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3431874E-03 (-0.5013212E-03) number of electron 319.9999994 magnetization augmentation part 24.5926224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2251 1.2251 free energy = -0.501315457646E+03 energy without entropy= -0.501315457646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.9266763E-04 (-0.1400096E-04) number of electron 319.9999994 magnetization augmentation part 24.5926224 magnetization free energy = -0.501315364978E+03 energy without entropy= -0.501315364978E+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 -38.5951 2 -38.5951 3 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87 -39.0859 88 -39.0859 89 -39.4673 90 -39.4673 91 -39.4673 92 -39.4673 93 -39.7873 94 -39.7873 95 -39.7873 96 -39.7873 E-fermi : -1.1032 XC(G=0): -8.2088 alpha+bet : -6.6555 Fermi energy: -1.1032358286 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8667 2.00000 2 -23.8655 2.00000 3 -23.8643 2.00000 4 -23.8631 2.00000 5 -21.3350 2.00000 6 -21.3347 2.00000 7 -21.1286 2.00000 8 -21.1278 2.00000 9 -20.8948 2.00000 10 -20.8941 2.00000 11 -20.7906 2.00000 12 -20.7887 2.00000 13 -20.7740 2.00000 14 -20.7717 2.00000 15 -20.6384 2.00000 16 -20.6382 2.00000 17 -20.5934 2.00000 18 -20.5924 2.00000 19 -20.5151 2.00000 20 -20.5150 2.00000 21 -20.4906 2.00000 22 -20.4898 2.00000 23 -20.4352 2.00000 24 -20.4352 2.00000 25 -20.2950 2.00000 26 -20.2950 2.00000 27 -20.2425 2.00000 28 -20.2424 2.00000 29 -19.6300 2.00000 30 -19.6271 2.00000 31 -19.6260 2.00000 32 -19.6234 2.00000 33 -19.6009 2.00000 34 -19.6005 2.00000 35 -19.5986 2.00000 36 -19.5975 2.00000 37 -19.5658 2.00000 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5.94352 1.20699 15.93677 0.014064 0.831686 -0.095082 7.82780 0.30340 3.81130 -0.106435 1.894817 -1.018127 0.36385 0.30340 8.24992 0.106435 1.894817 1.018127 3.53783 3.31500 20.30301 0.106435 -1.894817 1.018127 11.00178 3.31500 15.86438 -0.106435 -1.894817 -1.018127 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.9829915198 eV energy without entropy= -506.9829915198 energy(sigma->0) = -506.98299152 d Force = 0.1154714E-01[ 0.862E-02, 0.145E-01] d Energy = 0.3562513E-02 0.798E-02 d Force =-0.4229442E+01[-0.424E+01,-0.421E+01] d Ewald =-0.3055820E+01-0.117E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4162612E+01 (-0.1345750E+03) number of electron 320.0000025 magnetization augmentation part 25.0124566 magnetization free energy = -0.497152845670E+03 energy without entropy= -0.497152845670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2027003E+01 (-0.4131879E+01) number of electron 320.0000024 magnetization augmentation part 24.4835548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 1.3237 free energy = -0.499179848512E+03 energy without entropy= -0.499179848512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5958678E+00 (-0.4438074E+00) number of electron 320.0000024 magnetization augmentation part 24.1048548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 0.9711 1.5197 free energy = -0.498583980741E+03 energy without entropy= -0.498583980741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.8929092E-01 (-0.3926684E-01) number of electron 320.0000024 magnetization augmentation part 24.2133373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 2.1918 1.0052 1.0052 free energy = -0.498494689825E+03 energy without entropy= -0.498494689825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7869808E-02 (-0.9653101E-02) number of electron 320.0000024 magnetization augmentation part 24.2270154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 2.0901 0.9844 0.9844 1.0895 free energy = -0.498486820017E+03 energy without entropy= -0.498486820017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3590679E-03 (-0.1064329E-02) number of electron 320.0000024 magnetization augmentation part 24.2308189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 1.9563 1.9563 1.1025 0.9392 0.9392 free energy = -0.498486460949E+03 energy without entropy= -0.498486460949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2281862E-03 (-0.4407703E-03) number of electron 320.0000024 magnetization augmentation part 24.2285546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.2100 2.2100 0.9493 0.9493 0.9809 0.9809 free energy = -0.498486689136E+03 energy without entropy= -0.498486689136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.1907077E-03 (-0.9471795E-04) number of electron 320.0000024 magnetization augmentation part 24.2305175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 2.4461 2.4461 1.0913 1.0913 0.9624 0.9624 0.7702 free energy = -0.498486498428E+03 energy without entropy= -0.498486498428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2646043E-04 (-0.3258793E-04) number of electron 320.0000024 magnetization augmentation part 24.2305175 magnetization free energy = -0.498486524888E+03 energy without entropy= -0.498486524888E+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 -39.0859 2 -39.0859 3 -39.2244 4 -39.2244 5 -95.9887 6 -95.9887 7 -95.9887 8 -95.9887 9 -75.7371 10 -75.7371 11 -75.7371 12 -75.7371 13 -75.6044 14 -75.6044 15 -75.6044 16 -75.6044 17 -75.1330 18 -75.1330 19 -75.1330 20 -75.1330 21 -75.8128 22 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1.559816 -0.688291 -1.873281 8.34323 1.88671 7.29123 -0.561420 -1.904139 -1.323352 10.05578 1.88671 4.95304 0.561420 -1.904139 1.323352 3.14531 1.76621 17.13241 0.561420 1.904139 1.323352 1.43276 1.76621 19.47060 -0.561420 1.904139 -1.323352 3.19719 0.99560 7.30229 -0.223329 0.124773 -0.008964 5.07803 0.99560 4.91602 0.223329 0.124773 0.008964 8.29135 2.65731 17.12135 0.223329 -0.124773 0.008964 6.41051 2.65731 19.50762 -0.223329 -0.124773 -0.008964 2.03778 1.63683 6.56690 -10.078568 -2.184530 -3.833863 6.23744 1.63683 5.65141 10.078568 -2.184530 3.833863 -0.67303 2.01609 17.83078 10.078568 2.184530 3.833863 5.25110 2.01609 18.77223 -10.078568 2.184530 -3.833863 2.79687 2.39534 3.92709 0.153969 0.105668 0.257388 5.47834 2.39534 8.29122 -0.153969 0.105668 -0.257388 -1.43213 1.25758 20.47059 -0.153969 -0.105668 -0.257388 6.01020 1.25758 16.13242 0.153969 -0.105668 0.257388 7.89542 0.38580 3.82231 0.566700 -2.074208 1.961454 0.37980 0.38580 8.39600 -0.566700 -2.074208 -1.961454 3.59312 3.26712 20.60134 -0.566700 2.074208 -1.961454 11.10874 3.26712 16.02764 0.566700 2.074208 1.961454 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.9464357859 eV energy without entropy= -503.9464357859 energy(sigma->0) = -503.94643579 d Force =-0.3562463E+01[-0.188E+02, 0.117E+02] d Energy =-0.3036556E+01-0.526E+00 d Force = 0.1826676E+03[ 0.120E+03, 0.245E+03] d Ewald = 0.7805501E+02 0.105E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 3.036556 1 .order 3.384422 -12.256681 19.025526 (g-gl).g = 0.155E+02 g.g = 0.151E+02 gl.gl = 0.136E+04 g(Force) = 0.143E+02 g(Stress)= 0.791E+00 ortho =-0.409E+00 gamma = 0.01144 trial = 0.81017 opt step = 0.33049 (harmonic = 0.31743) maximal distance =0.05703982 next E = -509.506506 (d E = -2.52351) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.5225340E+01 (-0.4769709E+02) number of electron 320.0000006 magnetization augmentation part 24.0548455 magnetization free energy = -0.503711838798E+03 energy without entropy= -0.503711838798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3968764E+00 (-0.1779051E+01) number of electron 320.0000007 magnetization augmentation part 24.4465455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0821 1.0821 free energy = -0.504108715191E+03 energy without entropy= -0.504108715191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1763623E+00 (-0.6707148E-01) number of electron 320.0000007 magnetization augmentation part 24.4473216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4425 1.0497 1.8353 free energy = -0.503932352865E+03 energy without entropy= -0.503932352865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4496150E-01 (-0.2620267E-01) number of electron 320.0000006 magnetization augmentation part 24.4007344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 2.1355 0.9760 0.9760 free energy = -0.503887391368E+03 energy without entropy= -0.503887391368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5550642E-03 (-0.3424431E-02) number of electron 320.0000006 magnetization augmentation part 24.4115315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 2.1417 1.0615 1.0615 0.8610 free energy = -0.503886836304E+03 energy without entropy= -0.503886836304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1052233E-03 (-0.5917700E-03) number of electron 320.0000006 magnetization augmentation part 24.4156938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2924 1.7717 1.7717 0.9982 0.9603 0.9603 free energy = -0.503886731081E+03 energy without entropy= -0.503886731081E+03 -------------------------------------------------------------------------------------------------------- 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-0.000000 -1.84569 -0.00000 12.10508 -0.000000 0.000000 -0.000000 4.11287 3.20510 6.06265 -0.000000 0.067616 -0.000000 7.30290 0.42737 18.17784 -0.000000 -0.067616 -0.000000 8.29574 3.24246 3.00222 0.462368 0.244433 -0.424908 10.00143 3.24246 9.14331 -0.462368 0.244433 0.424908 3.12002 0.39001 21.23828 -0.462368 -0.244433 0.424908 1.41434 0.39001 15.09718 0.462368 -0.244433 -0.424908 2.25980 0.68859 3.30305 -0.028749 -0.089235 0.101939 5.96594 0.68859 8.82225 0.028749 -0.089235 -0.101939 9.15596 2.94389 20.93744 0.028749 0.089235 -0.101939 5.44983 2.94389 15.41824 -0.028749 0.089235 0.101939 9.35134 3.20407 4.05827 -0.163194 -0.084554 -0.079679 8.94584 3.20407 8.08726 0.163194 -0.084554 0.079679 2.06443 0.42840 20.18223 0.163194 0.084554 0.079679 2.46993 0.42840 16.15323 -0.163194 0.084554 -0.079679 8.92727 3.55385 1.65895 -0.129571 -0.109790 0.540386 9.36991 3.55385 10.48658 0.129571 -0.109790 -0.540386 2.48850 0.07862 22.58155 0.129571 0.109790 -0.540386 2.04586 0.07862 13.75391 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20.42489 -0.303611 0.237933 -0.637894 11.04538 3.29521 15.93079 0.303611 0.237933 0.637894 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -509.4697957547 eV energy without entropy= -509.4697957547 energy(sigma->0) = -509.46979575 d Force = 0.5555408E+01[ 0.162E+00, 0.109E+02] d Energy = 0.5523360E+01 0.320E-01 d Force =-0.9140243E+02[-0.113E+03,-0.701E+02] d Ewald =-0.3031787E+02-0.611E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1438954E+01 (-0.4881755E+02) number of electron 319.9999998 magnetization augmentation part 24.8182040 magnetization free energy = -0.505325684677E+03 energy without entropy= -0.505325684677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1420785E+00 (-0.8356247E+00) number of electron 319.9999998 magnetization augmentation part 24.5747477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 1.1687 free energy = -0.505467763206E+03 energy without entropy= -0.505467763206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1128926E+00 (-0.3335831E-01) number of electron 319.9999998 magnetization augmentation part 24.4924834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 1.2164 1.6625 free energy = -0.505354870576E+03 energy without entropy= -0.505354870576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2232879E-01 (-0.8536242E-02) number of electron 319.9999998 magnetization augmentation part 24.5365962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.3500 1.0321 1.0321 free energy = -0.505332541786E+03 energy without entropy= -0.505332541786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.5662319E-03 (-0.1586827E-02) number of electron 319.9999998 magnetization augmentation part 24.5299925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 2.2661 1.0833 1.0833 0.9032 free energy = -0.505333108018E+03 energy without entropy= -0.505333108018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3729378E-03 (-0.1742057E-03) number of electron 319.9999998 magnetization augmentation part 24.5249197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 2.4540 1.3640 1.3640 1.0229 1.0229 free energy = -0.505332735080E+03 energy without entropy= -0.505332735080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6386113E-04 (-0.5795808E-04) number of electron 319.9999998 magnetization augmentation part 24.5249197 magnetization free energy = -0.505332671219E+03 energy without entropy= -0.505332671219E+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 -39.3106 2 -39.3106 3 -39.5265 4 -39.5265 5 -95.7481 6 -95.7481 7 -95.7481 8 -95.7481 9 -75.3369 10 -75.3369 11 -75.3369 12 -75.3369 13 -75.3233 14 -75.3233 15 -75.3233 16 -75.3233 17 -75.4845 18 -75.4845 19 -75.4845 20 -75.4845 21 -75.2516 22 -75.2516 23 -75.2516 24 -75.2516 25 -75.7301 26 -75.7301 27 -75.7301 28 -75.7301 29 -75.5373 30 -75.5373 31 -75.5373 32 -75.5373 33 -75.8377 34 -75.8377 35 -75.8377 36 -75.8377 37 -76.0590 38 -76.0590 39 -76.0590 40 -76.0590 41 -75.8733 42 -75.8733 43 -75.8733 44 -75.8733 45 -75.7722 46 -75.7722 47 -75.7722 48 -75.7722 49 -39.4187 50 -39.4187 51 -39.4187 52 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-0.277689 -0.059835 -0.636199 5.17777 2.40543 1.66854 -0.214636 0.563984 -0.351206 3.11646 2.40543 10.49287 0.214636 0.563984 0.351206 6.34252 1.24116 22.63771 0.214636 -0.563984 0.351206 8.40384 1.24116 13.81339 -0.214636 -0.563984 -0.351206 8.18530 0.34922 0.56007 -0.022678 -0.736169 -1.048381 0.10893 0.34922 11.60134 0.022678 -0.736169 1.048381 -1.73318 -0.34922 23.72961 0.022678 0.736169 1.048381 6.34319 -0.34922 12.68834 -0.022678 0.736169 -1.048381 7.94171 1.05844 6.79193 0.045147 0.403866 0.027128 10.48886 1.05844 5.40263 -0.045147 0.403866 -0.027128 3.57859 2.58815 17.51432 -0.045147 -0.403866 -0.027128 1.03143 2.58815 18.90363 0.045147 -0.403866 0.027128 2.86369 1.79251 6.84696 1.009369 0.874936 0.076646 5.43054 1.79251 5.31445 -1.009369 0.874936 -0.076646 8.65660 1.85408 17.45929 -1.009369 -0.874936 -0.076646 6.08975 1.85408 18.99181 1.009369 -0.874936 0.076646 13.11402 3.22489 4.43557 -0.003624 -0.517531 0.300091 5.31655 3.22489 7.75899 0.003624 -0.517531 -0.300091 -1.59373 0.42170 19.87069 0.003624 0.517531 -0.300091 6.20375 0.42170 16.54726 -0.003624 0.517531 0.300091 1.27669 1.33981 1.89668 0.408005 -0.121826 0.675635 7.01754 1.33981 10.26473 -0.408005 -0.121826 -0.675635 0.10726 2.30678 22.37643 -0.408005 0.121826 -0.675635 4.50276 2.30678 14.04152 0.408005 0.121826 0.675635 10.30998 2.33416 1.36291 -0.178095 0.164472 0.119036 8.12059 2.33416 10.83165 0.178095 0.164472 -0.119036 1.21031 1.31243 22.94335 0.178095 -0.164472 -0.119036 3.39971 1.31243 13.47460 -0.178095 -0.164472 0.119036 4.71872 1.54665 1.62792 -0.267520 -0.500672 0.031059 3.57551 1.54665 10.53350 0.267520 -0.500672 -0.031059 6.80157 2.09994 22.67834 0.267520 0.500672 -0.031059 7.94478 2.09994 13.77276 -0.267520 0.500672 0.031059 5.98955 2.28563 2.18724 0.542140 -0.231674 0.395514 2.30468 2.28563 9.97417 -0.542140 -0.231674 -0.395514 5.53074 1.36096 22.11901 -0.542140 0.231674 -0.395514 9.21562 1.36096 14.33209 0.542140 0.231674 0.395514 7.95940 0.99021 1.23636 -0.470260 0.717807 0.835791 0.33483 0.99021 10.92506 0.470260 0.717807 -0.835791 3.56089 2.65638 23.06990 0.470260 -0.717807 -0.835791 11.18547 2.65638 13.38120 -0.470260 -0.717807 0.835791 7.43078 0.19354 -0.05942 0.169297 0.180156 0.274091 0.86345 0.19354 12.22083 -0.169297 0.180156 -0.274091 7.77373 3.45305 0.10914 -0.169297 -0.180156 -0.274091 10.65684 3.45305 12.08542 0.169297 -0.180156 0.274091 7.30382 0.69447 7.44599 -0.178749 0.032307 0.309411 0.99041 0.69447 4.71542 0.178749 0.032307 -0.309411 4.21647 2.95211 16.86026 0.178749 -0.032307 -0.309411 10.52988 2.95211 19.59083 -0.178749 -0.032307 0.309411 8.35314 1.85339 7.23776 -0.061716 -0.141947 0.050205 10.07743 1.85339 4.95680 0.061716 -0.141947 -0.050205 3.16716 1.79320 17.06849 0.061716 0.141947 -0.050205 1.44286 1.79320 19.34946 -0.061716 0.141947 0.050205 3.21718 0.99283 7.27438 0.126954 -0.603922 0.381117 5.07705 0.99283 4.88703 -0.126954 -0.603922 -0.381117 8.30312 2.65376 17.03188 -0.126954 0.603922 -0.381117 6.44324 2.65376 19.41922 0.126954 0.603922 0.381117 1.98628 1.62572 6.51143 -1.157792 -0.374983 -0.426874 6.30795 1.62572 5.64998 1.157792 -0.374983 0.426874 -0.60233 2.02087 17.76168 1.157792 0.374983 0.426874 5.21234 2.02087 18.65628 -1.157792 0.374983 -0.426874 2.80585 2.38770 3.91250 -0.019590 0.053768 -0.155210 5.48838 2.38770 8.24891 0.019590 0.053768 0.155210 -1.42189 1.25889 20.36061 0.019590 -0.053768 0.155210 6.03191 1.25889 16.05735 -0.019590 -0.053768 -0.155210 7.91993 0.35368 3.84301 -0.038713 0.386658 -0.410549 0.37430 0.35368 8.31840 0.038713 0.386658 0.410549 3.60036 3.29291 20.46324 0.038713 -0.386658 0.410549 11.14599 3.29291 15.98785 -0.038713 -0.386658 -0.410549 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.8448358826 eV energy without entropy= -510.8448358826 energy(sigma->0) = -510.84483588 d Force = 0.1393023E+01[-0.625E+00, 0.341E+01] d Energy = 0.1375040E+01 0.180E-01 d Force = 0.7834989E+01[ 0.317E+01, 0.125E+02] d Ewald =-0.3275745E+02 0.406E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.375040 1 .order -1.404593 -3.474862 0.665675 (g-gl).g = 0.506E+01 g.g = 0.495E+01 gl.gl = 0.151E+02 g(Force) = 0.487E+01 g(Stress)= 0.791E-01 ortho =-0.249E+00 gamma = 0.33465 trial = 0.71423 opt step = 0.59515 (harmonic = 0.59940) maximal distance =0.04289886 next E = -510.900463 (d E = -1.43067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4347182E-01 (-0.1354915E+01) number of electron 319.9999992 magnetization augmentation part 24.4626993 magnetization free energy = -0.505376206903E+03 energy without entropy= -0.505376206903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3370000E-02 (-0.2864003E-01) number of electron 319.9999992 magnetization augmentation part 24.5169997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0428 1.0428 free energy = -0.505379576904E+03 energy without entropy= -0.505379576904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2928742E-02 (-0.5873708E-03) number of electron 319.9999992 magnetization augmentation part 24.5151585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5433 1.0566 2.0301 free energy = -0.505376648162E+03 energy without entropy= -0.505376648162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.7193398E-03 (-0.5299649E-03) number of electron 319.9999992 magnetization augmentation part 24.5069831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 2.1743 0.9700 0.9700 free energy = -0.505375928822E+03 energy without entropy= -0.505375928822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.2687845E-04 (-0.7134751E-04) number of electron 319.9999992 magnetization augmentation part 24.5069831 magnetization free energy = -0.505375955701E+03 energy without entropy= -0.505375955701E+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 -39.2334 2 -39.2334 3 -39.4447 4 -39.4447 5 -95.7321 6 -95.7321 7 -95.7321 8 -95.7321 9 -75.3367 10 -75.3367 11 -75.3367 12 -75.3367 13 -75.3094 14 -75.3094 15 -75.3094 16 -75.3094 17 -75.4249 18 -75.4249 19 -75.4249 20 -75.4249 21 -75.2657 22 -75.2657 23 -75.2657 24 -75.2657 25 -75.7291 26 -75.7291 27 -75.7291 28 -75.7291 29 -75.5349 30 -75.5349 31 -75.5349 32 -75.5349 33 -75.8307 34 -75.8307 35 -75.8307 36 -75.8307 37 -76.0415 38 -76.0415 39 -76.0415 40 -76.0415 41 -75.8816 42 -75.8816 43 -75.8816 44 -75.8816 45 -75.7700 46 -75.7700 47 -75.7700 48 -75.7700 49 -39.3697 50 -39.3697 51 -39.3697 52 -39.3697 53 -39.3334 54 -39.3334 55 -39.3334 56 -39.3334 57 -39.1620 58 -39.1620 59 -39.1620 60 -39.1620 61 -39.2213 62 -39.2213 63 -39.2213 64 -39.2213 65 -39.6100 66 -39.6100 67 -39.6100 68 -39.6100 69 -39.3810 70 -39.3810 71 -39.3810 72 -39.3810 73 -39.5027 74 -39.5027 75 -39.5027 76 -39.5027 77 -39.2000 78 -39.2000 79 -39.2000 80 -39.2000 81 -39.3759 82 -39.3759 83 -39.3759 84 -39.3759 85 -39.8688 86 -39.8688 87 -39.8688 88 -39.8688 89 -39.2890 90 -39.2890 91 -39.2890 92 -39.2890 93 -39.3043 94 -39.3043 95 -39.3043 96 -39.3043 E-fermi : -1.2976 XC(G=0): -8.1343 alpha+bet : -6.5051 Fermi energy: -1.2976107619 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8628 2.00000 2 -23.8617 2.00000 3 -23.8605 2.00000 4 -23.8594 2.00000 5 -20.9669 2.00000 6 -20.9651 2.00000 7 -20.7547 2.00000 8 -20.7458 2.00000 9 -20.6678 2.00000 10 -20.6676 2.00000 11 -20.6171 2.00000 12 -20.6054 2.00000 13 -20.5717 2.00000 14 -20.5713 2.00000 15 -20.5135 2.00000 16 -20.5113 2.00000 17 -20.4788 2.00000 18 -20.4763 2.00000 19 -20.4275 2.00000 20 -20.4184 2.00000 21 -20.4085 2.00000 22 -20.4054 2.00000 23 -20.3829 2.00000 24 -20.3827 2.00000 25 -20.3275 2.00000 26 -20.3254 2.00000 27 -20.2655 2.00000 28 -20.2651 2.00000 29 -19.8089 2.00000 30 -19.7998 2.00000 31 -19.7994 2.00000 32 -19.7902 2.00000 33 -19.7063 2.00000 34 -19.7052 2.00000 35 -19.7033 2.00000 36 -19.7023 2.00000 37 -19.6109 2.00000 38 -19.6102 2.00000 39 -19.6088 2.00000 40 -19.6078 2.00000 41 -9.9939 2.00000 42 -9.9610 2.00000 43 -9.9461 2.00000 44 -9.9112 2.00000 45 -8.9815 2.00000 46 -8.9511 2.00000 47 -8.9308 2.00000 48 -8.9001 2.00000 49 -8.8343 2.00000 50 -8.8324 2.00000 51 -8.7641 2.00000 52 -8.7553 2.00000 53 -8.7238 2.00000 54 -8.7073 2.00000 55 -8.6573 2.00000 56 -8.6379 2.00000 57 -8.6364 2.00000 58 -8.5915 2.00000 59 -8.5350 2.00000 60 -8.5319 2.00000 61 -8.4180 2.00000 62 -8.4130 2.00000 63 -8.3117 2.00000 64 -8.3093 2.00000 65 -8.2758 2.00000 66 -8.2673 2.00000 67 -8.1805 2.00000 68 -8.1770 2.00000 69 -7.2137 2.00000 70 -7.1934 2.00000 71 -7.1834 2.00000 72 -7.1710 2.00000 73 -7.0619 2.00000 74 -7.0062 2.00000 75 -6.9375 2.00000 76 -6.8699 2.00000 77 -6.8171 2.00000 78 -6.7996 2.00000 79 -6.6801 2.00000 80 -6.6481 2.00000 81 -6.4189 2.00000 82 -6.4091 2.00000 83 -6.4012 2.00000 84 -6.3772 2.00000 85 -5.7466 2.00000 86 -5.7083 2.00000 87 -5.6036 2.00000 88 -5.5634 2.00000 89 -5.4724 2.00000 90 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2.00000 141 -2.4703 2.00000 142 -2.4580 2.00000 143 -2.4531 2.00000 144 -2.4465 2.00000 145 -2.2831 2.00000 146 -2.2607 2.00000 147 -2.1182 2.00000 148 -2.1044 2.00000 149 -1.7858 2.00000 150 -1.7765 2.00000 151 -1.7755 2.00000 152 -1.7682 2.00000 153 -1.7361 2.00000 154 -1.7198 2.00000 155 -1.7166 2.00000 156 -1.7151 2.00000 157 -1.6960 2.00000 158 -1.6756 2.00000 159 -1.6627 2.00000 160 -1.6313 2.00000 161 3.4726 0.00000 162 3.8932 0.00000 163 3.9302 0.00000 164 4.7730 0.00000 165 5.2141 0.00000 166 5.9532 0.00000 167 6.3117 0.00000 168 6.5357 0.00000 169 6.5982 0.00000 170 6.7385 0.00000 171 6.7504 0.00000 172 6.8737 0.00000 173 6.9023 0.00000 174 6.9107 0.00000 175 7.0196 0.00000 176 7.0395 0.00000 177 7.0969 0.00000 178 7.1404 0.00000 179 7.3123 0.00000 180 7.3540 0.00000 181 7.4066 0.00000 182 7.4575 0.00000 183 7.5630 0.00000 184 7.5942 0.00000 185 7.7382 0.00000 186 7.7748 0.00000 187 7.8264 0.00000 188 7.9741 0.00000 189 8.0934 0.00000 190 8.1242 0.00000 191 8.2348 0.00000 192 8.2586 0.00000 193 8.2772 0.00000 194 8.3407 0.00000 195 8.4513 0.00000 196 8.4536 0.00000 197 8.5673 0.00000 198 8.6745 0.00000 199 8.7288 0.00000 200 8.8304 0.00000 201 8.8361 0.00000 202 8.8971 0.00000 203 8.9634 0.00000 204 8.9821 0.00000 205 9.0702 0.00000 206 9.1513 0.00000 207 9.2350 0.00000 208 9.2973 0.00000 209 9.3044 0.00000 210 9.3563 0.00000 211 9.4165 0.00000 212 9.4166 0.00000 213 9.5436 0.00000 214 9.7337 0.00000 215 9.8508 0.00000 216 9.8566 0.00000 217 9.8663 0.00000 218 9.9958 0.00000 219 10.0000 0.00000 220 10.0001 0.00000 221 10.1256 0.00000 222 10.1419 0.00000 223 10.2102 0.00000 224 10.3146 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8577 2.00000 2 -23.8569 2.00000 3 -23.8561 2.00000 4 -23.8549 2.00000 5 -20.9191 2.00000 6 -20.9188 2.00000 7 -20.7536 2.00000 8 -20.7491 2.00000 9 -20.7190 2.00000 10 -20.7074 2.00000 11 -20.6128 2.00000 12 -20.6084 2.00000 13 -20.5811 2.00000 14 -20.5761 2.00000 15 -20.5553 2.00000 16 -20.5491 2.00000 17 -20.5101 2.00000 18 -20.4701 2.00000 19 -20.4422 2.00000 20 -20.4314 2.00000 21 -20.4171 2.00000 22 -20.4103 2.00000 23 -20.3933 2.00000 24 -20.3866 2.00000 25 -20.3538 2.00000 26 -20.3302 2.00000 27 -20.3183 2.00000 28 -20.2910 2.00000 29 -19.8003 2.00000 30 -19.7950 2.00000 31 -19.7915 2.00000 32 -19.7809 2.00000 33 -19.6976 2.00000 34 -19.6943 2.00000 35 -19.6759 2.00000 36 -19.6702 2.00000 37 -19.5740 2.00000 38 -19.5709 2.00000 39 -19.5583 2.00000 40 -19.5563 2.00000 41 -10.1746 2.00000 42 -10.1274 2.00000 43 -10.1044 2.00000 44 -10.0479 2.00000 45 -8.9486 2.00000 46 -8.9225 2.00000 47 -8.8661 2.00000 48 -8.8449 2.00000 49 -8.8407 2.00000 50 -8.7891 2.00000 51 -8.7464 2.00000 52 -8.6884 2.00000 53 -8.6649 2.00000 54 -8.6277 2.00000 55 -8.6054 2.00000 56 -8.5731 2.00000 57 -8.5317 2.00000 58 -8.5206 2.00000 59 -8.5023 2.00000 60 -8.4851 2.00000 61 -8.4403 2.00000 62 -8.4160 2.00000 63 -8.3648 2.00000 64 -8.2918 2.00000 65 -8.2429 2.00000 66 -8.1717 2.00000 67 -8.1606 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1.25370 16.05054 -0.005837 0.032757 -0.124566 7.90917 0.35094 3.83844 0.013986 0.264554 -0.231394 0.37365 0.35094 8.31695 -0.013986 0.264554 0.231394 3.59370 3.29329 20.45685 -0.013986 -0.264554 0.231394 11.12922 3.29329 15.97834 0.013986 -0.264554 -0.231394 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.9008911070 eV energy without entropy= -510.9008911070 energy(sigma->0) = -510.90089111 d Force = 0.5081543E-01[-0.236E-02, 0.104E+00] d Energy = 0.5605522E-01-0.524E-02 d Force =-0.5947600E+00[-0.699E+00,-0.490E+00] d Ewald = 0.6051891E+01-0.665E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3044298E+00 (-0.1151924E+02) number of electron 319.9999993 magnetization augmentation part 24.4679177 magnetization free energy = -0.505071498990E+03 energy without entropy= -0.505071498990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2497097E+00 (-0.3328354E+00) number of electron 319.9999993 magnetization augmentation part 24.4101349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 1.3244 free energy = -0.505321208640E+03 energy without entropy= -0.505321208640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.5681534E-01 (-0.1547404E-01) number of electron 319.9999993 magnetization augmentation part 24.4384049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 1.0097 1.7221 free energy = -0.505264393305E+03 energy without entropy= -0.505264393305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.7659372E-02 (-0.3663856E-02) number of electron 319.9999993 magnetization augmentation part 24.4382609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 1.9114 1.0391 1.0391 free energy = -0.505256733933E+03 energy without entropy= -0.505256733933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1184646E-02 (-0.7322741E-03) number of electron 319.9999993 magnetization augmentation part 24.4359021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 2.1446 1.0221 1.3345 1.3345 free energy = -0.505255549287E+03 energy without entropy= -0.505255549287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.8203280E-03 (-0.1151288E-03) number of electron 319.9999993 magnetization augmentation part 24.4361632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4491 2.5516 1.5512 0.9620 0.9620 1.2189 free energy = -0.505254728958E+03 energy without entropy= -0.505254728958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4397605E-03 (-0.4071734E-04) number of electron 319.9999993 magnetization augmentation part 24.4360165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 2.6372 1.7140 1.0285 1.0285 1.1587 1.1587 free energy = -0.505254289198E+03 energy without entropy= -0.505254289198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1317217E-03 (-0.5580613E-04) number of electron 319.9999993 magnetization augmentation part 24.4358455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 2.8570 2.4941 1.4996 1.3230 0.9140 0.9864 0.9864 free energy = -0.505254157476E+03 energy without entropy= -0.505254157476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.9724632E-04 (-0.8044773E-05) number of electron 319.9999993 magnetization augmentation part 24.4358455 magnetization free energy = -0.505254060230E+03 energy without entropy= -0.505254060230E+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 -39.1554 2 -39.1554 3 -39.6534 4 -39.6534 5 -95.7572 6 -95.7572 7 -95.7572 8 -95.7572 9 -75.4814 10 -75.4814 11 -75.4814 12 -75.4814 13 -75.4019 14 -75.4019 15 -75.4019 16 -75.4019 17 -75.1645 18 -75.1645 19 -75.1645 20 -75.1645 21 -75.5242 22 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-0.000000 -1.84551 -0.00000 12.13052 0.000000 0.000000 -0.000000 4.15094 3.22396 6.08125 0.000000 -0.107681 -0.000000 7.37912 0.41912 18.22776 0.000000 0.107681 -0.000000 8.36008 3.24922 3.02803 0.820317 0.648897 -0.977047 10.08918 3.24922 9.16645 -0.820317 0.648897 0.977047 3.16998 0.39386 21.28098 -0.820317 -0.648897 0.977047 1.44087 0.39386 15.14256 0.820317 -0.648897 -0.977047 2.29158 0.67806 3.31575 -0.225713 0.195782 0.183004 6.01030 0.67806 8.84675 0.225713 0.195782 -0.183004 9.23848 2.96503 20.99326 0.225713 -0.195782 -0.183004 5.51976 2.96503 15.46226 -0.225713 -0.195782 0.183004 9.41316 3.20953 4.06869 0.066093 -0.072051 0.372805 9.03610 3.20953 8.12580 -0.066093 -0.072051 -0.372805 2.11689 0.43355 20.24032 -0.066093 0.072051 -0.372805 2.49396 0.43355 16.18321 0.066093 0.072051 0.372805 9.00075 3.56419 1.68289 -0.228023 -0.072268 0.472283 9.44851 3.56419 10.51160 0.228023 -0.072268 -0.472283 2.52930 0.07890 22.62612 0.228023 0.072268 -0.472283 2.08154 0.07890 13.79741 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-0.094729 -0.145825 0.346672 8.36432 1.84808 7.23604 0.190789 0.553787 0.521596 10.08494 1.84808 4.95844 -0.190789 0.553787 -0.521596 3.16573 1.79500 17.07297 -0.190789 -0.553787 -0.521596 1.44512 1.79500 19.35056 0.190789 -0.553787 0.521596 3.23426 0.97367 7.29214 -0.205460 0.268195 -0.071265 5.06761 0.97367 4.87036 0.205460 0.268195 0.071265 8.29579 2.66942 17.01687 0.205460 -0.268195 0.071265 6.46244 2.66942 19.43865 -0.205460 -0.268195 -0.071265 1.94309 1.61879 6.49274 1.727032 0.179492 0.631308 6.35879 1.61879 5.66976 -1.727032 0.179492 -0.631308 -0.56042 2.02430 17.78428 -1.727032 -0.179492 -0.631308 5.17127 2.02430 18.63925 1.727032 -0.179492 0.631308 2.80863 2.37998 3.90858 -0.049158 -0.086052 -0.321139 5.49324 2.37998 8.25392 0.049158 -0.086052 0.321139 -1.42597 1.26311 20.36845 0.049158 0.086052 0.321139 6.03681 1.26311 16.05509 -0.049158 0.086052 -0.321139 7.93008 0.36463 3.83657 0.006486 -0.216125 -0.097961 0.37179 0.36463 8.32593 -0.006486 -0.216125 0.097961 3.59997 3.27846 20.47244 -0.006486 0.216125 0.097961 11.15827 3.27846 15.98308 0.006486 0.216125 -0.097961 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.7527007630 eV energy without entropy= -510.7527007630 energy(sigma->0) = -510.75270076 d Force =-0.7702220E-01[-0.138E+01, 0.123E+01] d Energy =-0.1481903E+00 0.712E-01 d Force =-0.4092175E+01[-0.112E+02, 0.302E+01] d Ewald =-0.1269237E+02 0.860E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.148190 1 .order 0.090879 -1.228080 1.409838 (g-gl).g = 0.170E+01 g.g = 0.178E+01 gl.gl = 0.495E+01 g(Force) = 0.177E+01 g(Stress)= 0.118E-01 ortho =-0.935E-02 gamma = 0.34320 trial = 0.69041 opt step = 0.29932 (harmonic = 0.32142) maximal distance =0.02138578 next E = -511.162429 (d E = -0.26154) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3324981E+00 (-0.3682042E+01) number of electron 319.9999994 magnetization augmentation part 24.4696833 magnetization free energy = -0.505586655598E+03 energy without entropy= -0.505586655598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.8402614E-01 (-0.1120307E+00) number of electron 319.9999994 magnetization augmentation part 24.5047470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 1.0934 free energy = -0.505670681741E+03 energy without entropy= -0.505670681741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1718874E-01 (-0.3901977E-02) number of electron 319.9999994 magnetization augmentation part 24.4791603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 1.0502 1.9674 free energy = -0.505653492999E+03 energy without entropy= -0.505653492999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4233115E-02 (-0.1417008E-02) number of electron 319.9999994 magnetization augmentation part 24.4722319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5247 2.5088 1.0327 1.0327 free energy = -0.505649259884E+03 energy without entropy= -0.505649259884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.8511608E-04 (-0.3486131E-03) number of electron 319.9999994 magnetization augmentation part 24.4740056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 2.5070 0.9149 1.2815 1.2815 free energy = -0.505649174768E+03 energy without entropy= -0.505649174768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2008363E-03 (-0.5958888E-04) number of electron 319.9999994 magnetization augmentation part 24.4751618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.7288 0.9601 0.9601 1.3596 1.3596 free energy = -0.505648973932E+03 energy without entropy= -0.505648973932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1009362E-03 (-0.9789669E-05) number of electron 319.9999994 magnetization augmentation part 24.4754821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5001 2.6815 1.9883 1.0194 1.0194 1.1462 1.1462 free energy = -0.505648872996E+03 energy without entropy= -0.505648872996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4502302E-04 (-0.8014291E-05) number of electron 319.9999994 magnetization augmentation part 24.4754821 magnetization free energy = -0.505648827973E+03 energy without entropy= -0.505648827973E+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 -39.1898 2 -39.1898 3 -39.5447 4 -39.5447 5 -95.7394 6 -95.7394 7 -95.7394 8 -95.7394 9 -75.3968 10 -75.3968 11 -75.3968 12 -75.3968 13 -75.3482 14 -75.3482 15 -75.3482 16 -75.3482 17 -75.3075 18 -75.3075 19 -75.3075 20 -75.3075 21 -75.3731 22 -75.3731 23 -75.3731 24 -75.3731 25 -75.6259 26 -75.6259 27 -75.6259 28 -75.6259 29 -75.4465 30 -75.4466 31 -75.4465 32 -75.4466 33 -75.7496 34 -75.7496 35 -75.7496 36 -75.7496 37 -76.1527 38 -76.1527 39 -76.1527 40 -76.1527 41 -75.8615 42 -75.8615 43 -75.8615 44 -75.8615 45 -75.8137 46 -75.8137 47 -75.8137 48 -75.8137 49 -39.1903 50 -39.1903 51 -39.1903 52 -39.1903 53 -39.1384 54 -39.1384 55 -39.1384 56 -39.1384 57 -38.9014 58 -38.9014 59 -38.9014 60 -38.9014 61 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0.425E+02 0.391E+02 -.124E+02 -.491E+02 -.439E+02 0.101E+01 0.654E+01 0.462E+01 -.199E-03 -.613E-03 -.633E-02 ----------------------------------------------------------------------------------------------- 0.577E-10 -.116E-10 0.243E-10 -.941E-13 -.142E-13 0.355E-13 -.289E-14 0.000E+00 0.622E-14 0.192E-12 -.506E-12 0.169E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.84392 -0.00000 12.12705 0.000000 -0.000000 -0.000000 4.14554 3.22521 6.07924 0.000000 -0.130334 -0.000000 7.36912 0.41853 18.22200 -0.000000 0.130334 -0.000000 8.35725 3.25450 3.01680 0.037127 0.084272 -0.101403 10.06883 3.25450 9.17310 -0.037127 0.084272 0.101403 3.15741 0.38924 21.28444 -0.037127 -0.084272 0.101403 1.44582 0.38924 15.12814 0.037127 -0.084272 -0.101403 2.28034 0.68573 3.31608 0.184510 -0.159180 0.004670 6.01074 0.68573 8.84240 -0.184510 -0.159180 -0.004670 9.23432 2.95801 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6.32281 1.61982 5.65447 -0.290962 -0.037888 -0.085802 -0.58861 2.02392 17.76581 -0.290962 0.037888 -0.085802 5.19184 2.02392 18.64677 0.290962 0.037888 0.085802 2.80468 2.38596 3.90975 -0.025840 -0.055894 -0.211229 5.48640 2.38596 8.24873 0.025840 -0.055894 0.211229 -1.42503 1.25778 20.36007 0.025840 0.055894 0.211229 6.02826 1.25778 16.05251 -0.025840 0.055894 -0.211229 7.91824 0.35687 3.83763 0.012165 0.058616 -0.173897 0.37284 0.35687 8.32085 -0.012165 0.058616 0.173897 3.59642 3.28686 20.46361 -0.012165 -0.058616 0.173897 11.14182 3.28686 15.98039 0.012165 -0.058616 -0.173897 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.1618774767 eV energy without entropy= -511.1618774767 energy(sigma->0) = -511.16187748 d Force = 0.3878428E+00[-0.593E-02, 0.782E+00] d Energy = 0.4091767E+00-0.213E-01 d Force = 0.4116610E+01[ 0.187E+01, 0.636E+01] d Ewald = 0.8942634E+01-0.483E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6899285E-01 (-0.1325830E+01) number of electron 320.0000003 magnetization augmentation part 24.3705571 magnetization free energy = -0.505717865846E+03 energy without entropy= -0.505717865846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2501815E-01 (-0.3760017E-01) number of electron 320.0000003 magnetization augmentation part 24.4679921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 1.4987 free energy = -0.505692847691E+03 energy without entropy= -0.505692847691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.4999986E-02 (-0.4697721E-02) number of electron 320.0000003 magnetization augmentation part 24.5182639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 1.0600 1.9124 free energy = -0.505687847705E+03 energy without entropy= -0.505687847705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1258732E-02 (-0.8509655E-03) number of electron 320.0000003 magnetization augmentation part 24.4923473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 2.1886 1.0105 1.0105 free energy = -0.505686588973E+03 energy without entropy= -0.505686588973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.3149683E-04 (-0.6225633E-04) number of electron 320.0000003 magnetization augmentation part 24.4923473 magnetization free energy = -0.505686620470E+03 energy without entropy= -0.505686620470E+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 -39.1502 2 -39.1503 3 -39.4907 4 -39.4907 5 -95.7210 6 -95.7210 7 -95.7210 8 -95.7210 9 -75.4185 10 -75.4185 11 -75.4185 12 -75.4185 13 -75.3386 14 -75.3387 15 -75.3386 16 -75.3387 17 -75.3048 18 -75.3048 19 -75.3048 20 -75.3048 21 -75.3747 22 -75.3747 23 -75.3747 24 -75.3747 25 -75.5873 26 -75.5873 27 -75.5873 28 -75.5873 29 -75.4050 30 -75.4050 31 -75.4050 32 -75.4050 33 -75.7166 34 -75.7166 35 -75.7166 36 -75.7166 37 -76.0750 38 -76.0750 39 -76.0750 40 -76.0750 41 -75.7948 42 -75.7948 43 -75.7948 44 -75.7948 45 -75.7726 46 -75.7726 47 -75.7726 48 -75.7726 49 -39.0981 50 -39.0981 51 -39.0981 52 -39.0981 53 -39.0896 54 -39.0896 55 -39.0896 56 -39.0896 57 -38.8354 58 -38.8354 59 -38.8354 60 -38.8354 61 -38.9890 62 -38.9891 63 -38.9890 64 -38.9891 65 -39.3432 66 -39.3432 67 -39.3432 68 -39.3432 69 -39.2834 70 -39.2834 71 -39.2834 72 -39.2834 73 -39.4967 74 -39.4967 75 -39.4967 76 -39.4967 77 -39.2943 78 -39.2943 79 -39.2943 80 -39.2943 81 -39.0216 82 -39.0216 83 -39.0216 84 -39.0216 85 -39.5438 86 -39.5438 87 -39.5438 88 -39.5438 89 -39.2988 90 -39.2988 91 -39.2988 92 -39.2988 93 -39.2129 94 -39.2129 95 -39.2129 96 -39.2129 E-fermi : -1.3716 XC(G=0): -8.1556 alpha+bet : -6.5309 Fermi energy: -1.3716270241 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1118 2.00000 2 -24.1108 2.00000 3 -24.1100 2.00000 4 -24.1091 2.00000 5 -20.9004 2.00000 6 -20.8990 2.00000 7 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0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.2282153881 eV energy without entropy= -511.2282153881 energy(sigma->0) = -511.22821539 d Force = 0.3718407E-01[-0.575E-01, 0.132E+00] d Energy = 0.6633791E-01-0.292E-01 d Force =-0.1161741E+02[-0.123E+02,-0.110E+02] d Ewald = 0.3740489E+01-0.154E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.066338 1 .order -0.065989 -0.164571 0.032592 (g-gl).g = 0.282E+00 g.g = 0.270E+00 gl.gl = 0.178E+01 g(Force) = 0.213E+00 g(Stress)= 0.562E-01 ortho =-0.459E-02 gamma = 0.15819 trial = 0.61220 opt step = 0.51100 (harmonic = 0.51100) maximal distance =0.00839369 next E = -511.230561 (d E = -0.06868) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.8301398E-02 (-0.3603600E-01) number of electron 320.0000001 magnetization augmentation part 24.5118608 magnetization free energy = -0.505694890371E+03 energy without entropy= -0.505694890371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.7439579E-03 (-0.1021416E-02) number of electron 320.0000001 magnetization augmentation part 24.4953591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 1.5130 free energy = -0.505694146413E+03 energy without entropy= -0.505694146413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.1370278E-03 (-0.1411811E-03) number of electron 320.0000001 magnetization augmentation part 24.4862402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 1.0652 1.9039 free energy = -0.505694009385E+03 energy without entropy= -0.505694009385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3753600E-04 (-0.2530654E-04) number of electron 320.0000001 magnetization augmentation part 24.4862402 magnetization free energy = -0.505693971849E+03 energy without entropy= -0.505693971849E+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 -39.1615 2 -39.1615 3 -39.4955 4 -39.4955 5 -95.7241 6 -95.7241 7 -95.7241 8 -95.7241 9 -75.4137 10 -75.4137 11 -75.4137 12 -75.4137 13 -75.3385 14 -75.3385 15 -75.3385 16 -75.3385 17 -75.3066 18 -75.3066 19 -75.3066 20 -75.3066 21 -75.3737 22 -75.3737 23 -75.3737 24 -75.3737 25 -75.5976 26 -75.5976 27 -75.5976 28 -75.5976 29 -75.4153 30 -75.4153 31 -75.4153 32 -75.4153 33 -75.7258 34 -75.7258 35 -75.7258 36 -75.7258 37 -76.0860 38 -76.0860 39 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.2308139610 eV energy without entropy= -511.2308139610 energy(sigma->0) = -511.23081396 d Force = 0.6911128E-02[ 0.429E-02, 0.953E-02] d Energy = 0.2598573E-02 0.431E-02 d Force = 0.2015110E+01[ 0.200E+01, 0.203E+01] d Ewald =-0.5283642E+00 0.254E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9962518E-01 (-0.7445446E+00) number of electron 320.0000006 magnetization augmentation part 24.3816481 magnetization free energy = -0.505793634565E+03 energy without entropy= -0.505793634565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.5341406E-01 (-0.2356494E-01) number of electron 320.0000006 magnetization augmentation part 24.5025420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 1.3467 free energy = -0.505740220504E+03 energy without entropy= -0.505740220504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4151356E-02 (-0.3472786E-02) number of electron 320.0000006 magnetization augmentation part 24.5373663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 0.9276 1.4034 free energy = -0.505736069148E+03 energy without entropy= -0.505736069148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.7145346E-03 (-0.3060551E-03) number of electron 320.0000006 magnetization augmentation part 24.5204750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 1.9992 1.0050 1.0050 free energy = -0.505735354614E+03 energy without entropy= -0.505735354614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1213169E-03 (-0.4040770E-04) number of electron 320.0000006 magnetization augmentation part 24.5197391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 2.0214 0.9433 0.9433 1.3428 free energy = -0.505735233297E+03 energy without entropy= -0.505735233297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7106959E-05 (-0.9636029E-05) number of electron 320.0000006 magnetization augmentation part 24.5197391 magnetization free energy = -0.505735226190E+03 energy without entropy= -0.505735226190E+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 -39.1383 2 -39.1383 3 -39.4552 4 -39.4552 5 -95.7068 6 -95.7068 7 -95.7068 8 -95.7068 9 -75.3879 10 -75.3879 11 -75.3879 12 -75.3879 13 -75.3165 14 -75.3165 15 -75.3165 16 -75.3165 17 -75.3375 18 -75.3375 19 -75.3375 20 -75.3375 21 -75.3408 22 -75.3408 23 -75.3408 24 -75.3408 25 -75.5715 26 -75.5715 27 -75.5715 28 -75.5715 29 -75.3882 30 -75.3882 31 -75.3882 32 -75.3882 33 -75.6960 34 -75.6960 35 -75.6960 36 -75.6960 37 -76.0194 38 -76.0194 39 -76.0194 40 -76.0194 41 -75.7486 42 -75.7486 43 -75.7486 44 -75.7486 45 -75.7340 46 -75.7340 47 -75.7340 48 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0.408E-02 -.103E+02 0.417E+02 -.390E+02 0.112E+02 -.481E+02 0.437E+02 -.917E+00 0.645E+01 -.460E+01 -.301E-03 0.295E-03 0.408E-02 0.103E+02 0.417E+02 0.390E+02 -.112E+02 -.481E+02 -.437E+02 0.917E+00 0.645E+01 0.460E+01 0.301E-03 0.295E-03 -.408E-02 ----------------------------------------------------------------------------------------------- 0.115E-09 0.429E-10 -.425E-10 -.835E-13 0.213E-13 0.924E-13 -.161E-13 -.151E-13 0.711E-14 -.366E-11 -.358E-11 0.474E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.85842 -0.00000 12.09607 0.000000 -0.000000 0.000000 4.12384 3.20426 6.05545 -0.000000 -0.035671 0.000000 7.31846 0.42414 18.15894 0.000000 0.035671 0.000000 8.33079 3.24333 2.99172 -0.002694 -0.060470 0.101497 10.02297 3.24333 9.13402 0.002694 -0.060470 -0.101497 3.11151 0.38507 21.22267 0.002694 0.060470 -0.101497 1.41933 0.38507 15.08037 -0.002694 0.060470 0.101497 2.27636 0.67738 3.30403 -0.183087 0.274184 0.032360 5.97131 0.67738 8.80688 0.183087 0.274184 -0.032360 9.16594 2.95102 20.91036 0.183087 -0.274184 -0.032360 5.47099 2.95102 15.40752 -0.183087 -0.274184 0.032360 9.36754 3.19572 4.04841 0.201024 -0.017765 0.242265 8.98623 3.19572 8.07733 -0.201024 -0.017765 -0.242265 2.07476 0.43268 20.16599 -0.201024 0.017765 -0.242265 2.45607 0.43268 16.13706 0.201024 0.017765 0.242265 8.95794 3.55053 1.66787 0.136755 0.108516 -0.265495 9.39582 3.55053 10.45787 -0.136755 0.108516 0.265495 2.48436 0.07787 22.54653 -0.136755 -0.108516 0.265495 2.04648 0.07787 13.75652 0.136755 -0.108516 -0.265495 7.63597 1.92782 2.88808 -0.112553 -0.270761 -0.091387 10.71779 1.92782 9.23765 0.112553 -0.270761 0.091387 3.80633 1.70058 21.32631 0.112553 0.270761 0.091387 0.72451 1.70058 14.97674 -0.112553 0.270761 -0.091387 10.84225 1.56112 1.12784 -0.002129 0.089637 0.016548 7.51151 1.56112 10.99790 0.002129 0.089637 -0.016548 0.60005 2.06729 23.08656 0.002129 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-0.001571 -0.057724 6.39305 2.65316 19.36638 -0.088410 -0.001571 0.057724 1.95081 1.60825 6.47958 -0.129337 -0.140089 -0.074407 6.29687 1.60825 5.63132 0.129337 -0.140089 0.074407 -0.61460 2.02016 17.71998 0.129337 0.140089 0.074407 5.14543 2.02016 18.58307 -0.129337 0.140089 -0.074407 2.78925 2.37202 3.88153 -0.000024 0.040119 -0.104184 5.45843 2.37202 8.22938 0.000024 0.040119 0.104184 -1.45304 1.25638 20.31803 0.000024 -0.040119 0.104184 5.98387 1.25638 15.98502 -0.000024 -0.040119 -0.104184 7.89150 0.35829 3.80520 0.026687 -0.021842 -0.069827 0.35617 0.35829 8.30570 -0.026687 -0.021842 0.069827 3.55080 3.27011 20.40919 -0.026687 0.021842 0.069827 11.08613 3.27011 15.90869 0.026687 0.021842 -0.069827 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.3098153584 eV energy without entropy= -511.3098153584 energy(sigma->0) = -511.30981536 d Force = 0.5436433E-01[ 0.427E-01, 0.661E-01] d Energy = 0.7900140E-01-0.246E-01 d Force = 0.7636501E+01[ 0.754E+01, 0.773E+01] d Ewald = 0.2484545E+02-0.172E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.079001 1 .order -0.079185 -0.098153 -0.060218 (g-gl).g = 0.222E+00 g.g = 0.226E+00 gl.gl = 0.270E+00 g(Force) = 0.187E+00 g(Stress)= 0.382E-01 ortho = 0.636E-03 gamma = 0.82502 trial = 0.43390 opt step = 1.12270 (harmonic = 1.12270) maximal distance =0.02053710 next E = -511.357796 (d E = -0.12698) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1323884E+00 (-0.1879829E+01) number of electron 320.0000009 magnetization augmentation part 24.3449135 magnetization free energy = -0.505867621738E+03 energy without entropy= -0.505867621738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1362957E+00 (-0.6054161E-01) number of electron 320.0000009 magnetization augmentation part 24.5376872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 1.3466 free energy = -0.505731326071E+03 energy without entropy= -0.505731326071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1057011E-01 (-0.8744831E-02) number of electron 320.0000009 magnetization augmentation part 24.5921061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 0.9600 1.4067 free energy = -0.505720755960E+03 energy without entropy= -0.505720755960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1847683E-02 (-0.8141331E-03) number of electron 320.0000009 magnetization augmentation part 24.5644325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 2.0152 1.0055 1.0055 free energy = -0.505718908276E+03 energy without entropy= -0.505718908276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.3141144E-03 (-0.1035707E-03) number of electron 320.0000009 magnetization augmentation part 24.5639190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 2.0107 0.9450 0.9450 1.3395 free energy = -0.505718594162E+03 energy without entropy= -0.505718594162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2620295E-04 (-0.2508848E-04) number of electron 320.0000009 magnetization augmentation part 24.5639190 magnetization free energy = -0.505718567959E+03 energy without entropy= -0.505718567959E+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 -39.1050 2 -39.1050 3 -39.3877 4 -39.3877 5 -95.6788 6 -95.6788 7 -95.6788 8 -95.6788 9 -75.3467 10 -75.3467 11 -75.3467 12 -75.3467 13 -75.2817 14 -75.2817 15 -75.2817 16 -75.2817 17 -75.3894 18 -75.3894 19 -75.3894 20 -75.3894 21 -75.2891 22 -75.2891 23 -75.2891 24 -75.2891 25 -75.5340 26 -75.5340 27 -75.5340 28 -75.5340 29 -75.3488 30 -75.3488 31 -75.3488 32 -75.3488 33 -75.6528 34 -75.6528 35 -75.6528 36 -75.6528 37 -75.9126 38 -75.9126 39 -75.9126 40 -75.9126 41 -75.6630 42 -75.6630 43 -75.6630 44 -75.6630 45 -75.6639 46 -75.6639 47 -75.6639 48 -75.6639 49 -39.1350 50 -39.1350 51 -39.1350 52 -39.1350 53 -39.0441 54 -39.0441 55 -39.0441 56 -39.0441 57 -38.8582 58 -38.8582 59 -38.8582 60 -38.8582 61 -38.9875 62 -38.9875 63 -38.9875 64 -38.9875 65 -39.3021 66 -39.3021 67 -39.3021 68 -39.3021 69 -39.2654 70 -39.2654 71 -39.2654 72 -39.2654 73 -39.3481 74 -39.3481 75 -39.3481 76 -39.3481 77 -39.0535 78 -39.0535 79 -39.0535 80 -39.0535 81 -39.1505 82 -39.1505 83 -39.1505 84 -39.1505 85 -39.3201 86 -39.3201 87 -39.3201 88 -39.3201 89 -39.1610 90 -39.1610 91 -39.1610 92 -39.1610 93 -39.1791 94 -39.1791 95 -39.1791 96 -39.1791 E-fermi : -1.2703 XC(G=0): -8.2135 alpha+bet : -6.6231 Fermi energy: -1.2703056581 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1796 2.00000 2 -24.1787 2.00000 3 -24.1777 2.00000 4 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0.111983 -0.045859 7.83804 2.09651 13.67078 -0.031223 0.111983 0.045859 5.96611 2.24845 2.16838 0.124325 -0.177632 0.122112 2.24067 2.24845 9.89671 -0.124325 -0.177632 -0.122112 5.40711 1.36566 21.96281 -0.124325 0.177632 -0.122112 9.13256 1.36566 14.23449 0.124325 0.177632 0.122112 7.88325 0.99025 1.22220 -0.162561 0.098714 0.184394 0.32352 0.99025 10.84289 0.162561 0.098714 -0.184394 3.48997 2.62386 22.90899 0.162561 -0.098714 -0.184394 11.04970 2.62386 13.28831 -0.162561 -0.098714 0.184394 7.37282 0.20449 -0.08565 -0.056460 0.069119 0.032383 0.83396 0.20449 12.15073 0.056460 0.069119 -0.032383 7.74819 3.40962 0.08259 0.056460 -0.069119 -0.032383 10.53926 3.40962 11.98046 -0.056460 -0.069119 0.032383 7.22718 0.70007 7.40842 -0.006968 0.099761 0.050733 0.97960 0.70007 4.65667 0.006968 0.099761 -0.050733 4.14604 2.91404 16.72277 0.006968 -0.099761 -0.050733 10.39362 2.91404 19.47453 -0.006968 -0.099761 0.050733 8.28826 1.84673 7.18962 -0.122915 -0.111602 -0.030779 9.99920 1.84673 4.87343 0.122915 -0.111602 0.030779 3.08496 1.76739 16.94157 0.122915 0.111602 0.030779 1.37402 1.76739 19.25777 -0.122915 0.111602 -0.030779 3.17582 0.97315 7.24395 0.068183 -0.438906 0.265714 5.03096 0.97315 4.82113 -0.068183 -0.438906 -0.265714 8.19740 2.64097 16.88724 -0.068183 0.438906 -0.265714 6.34226 2.64097 19.31006 0.068183 0.438906 0.265714 1.93089 1.59609 6.45542 -0.059831 -0.141567 -0.046819 6.27589 1.59609 5.60967 0.059831 -0.141567 0.046819 -0.63835 2.01802 17.67781 0.059831 0.141567 0.046819 5.09733 2.01802 18.52152 -0.059831 0.141567 -0.046819 2.77495 2.36048 3.85550 0.008763 0.076885 -0.038235 5.43183 2.36048 8.20958 -0.008763 0.076885 0.038235 -1.48241 1.25363 20.27773 -0.008763 -0.076885 0.038235 5.94139 1.25363 15.92161 0.008763 -0.076885 -0.038235 7.86748 0.35668 3.77569 0.006833 0.113367 -0.134024 0.33930 0.35668 8.28940 -0.006833 0.113367 0.134024 3.50574 3.25743 20.35550 -0.006833 -0.113367 0.134024 11.03392 3.25743 15.84180 0.006833 -0.113367 -0.134024 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.3536564094 eV energy without entropy= -511.3536564094 energy(sigma->0) = -511.35365641 d Force = 0.3712351E-01[ 0.659E-02, 0.677E-01] d Energy = 0.4384105E-01-0.672E-02 d Force = 0.1169890E+02[ 0.114E+02, 0.120E+02] d Ewald = 0.3920799E+02-0.275E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3868521E-01 (-0.2175948E+00) number of electron 320.0000009 magnetization augmentation part 24.4929203 magnetization free energy = -0.505757279369E+03 energy without entropy= -0.505757279369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1322342E-01 (-0.7190799E-02) number of electron 320.0000009 magnetization augmentation part 24.5525051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 1.0717 free energy = -0.505744055947E+03 energy without entropy= -0.505744055947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1418040E-02 (-0.6127249E-03) number of electron 320.0000009 magnetization augmentation part 24.5622709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2001 1.2001 1.2001 free energy = -0.505742637907E+03 energy without entropy= -0.505742637907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1519691E-03 (-0.7641094E-04) number of electron 320.0000009 magnetization augmentation part 24.5552448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 1.8159 0.9517 0.9517 free energy = -0.505742485937E+03 energy without entropy= -0.505742485937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1749307E-04 (-0.1215022E-04) number of electron 320.0000009 magnetization augmentation part 24.5552448 magnetization free energy = -0.505742468444E+03 energy without entropy= -0.505742468444E+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 -39.0910 2 -39.0910 3 -39.3679 4 -39.3679 5 -95.6862 6 -95.6862 7 -95.6862 8 -95.6862 9 -75.3522 10 -75.3522 11 -75.3522 12 -75.3522 13 -75.2943 14 -75.2943 15 -75.2943 16 -75.2943 17 -75.3819 18 -75.3819 19 -75.3819 20 -75.3819 21 -75.3038 22 -75.3038 23 -75.3038 24 -75.3038 25 -75.5139 26 -75.5139 27 -75.5139 28 -75.5139 29 -75.3293 30 -75.3293 31 -75.3293 32 -75.3293 33 -75.6325 34 -75.6325 35 -75.6325 36 -75.6325 37 -75.8864 38 -75.8864 39 -75.8864 40 -75.8864 41 -75.6330 42 -75.6330 43 -75.6330 44 -75.6330 45 -75.6451 46 -75.6451 47 -75.6451 48 -75.6451 49 -39.1080 50 -39.1080 51 -39.1080 52 -39.1080 53 -39.0314 54 -39.0314 55 -39.0314 56 -39.0314 57 -38.8384 58 -38.8384 59 -38.8384 60 -38.8384 61 -38.9679 62 -38.9679 63 -38.9679 64 -38.9679 65 -39.2710 66 -39.2710 67 -39.2710 68 -39.2710 69 -39.2542 70 -39.2542 71 -39.2542 72 -39.2542 73 -39.3207 74 -39.3207 75 -39.3207 76 -39.3207 77 -39.0275 78 -39.0275 79 -39.0275 80 -39.0275 81 -39.1150 82 -39.1150 83 -39.1150 84 -39.1150 85 -39.2774 86 -39.2774 87 -39.2774 88 -39.2774 89 -39.1471 90 -39.1472 91 -39.1471 92 -39.1472 93 -39.1578 94 -39.1578 95 -39.1578 96 -39.1578 E-fermi : -1.3589 XC(G=0): -8.2256 alpha+bet : -6.6397 Fermi energy: -1.3588765767 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1719 2.00000 2 -24.1709 2.00000 3 -24.1700 2.00000 4 -24.1690 2.00000 5 -20.7536 2.00000 6 -20.7486 2.00000 7 -20.5575 2.00000 8 -20.5208 2.00000 9 -20.4901 2.00000 10 -20.4598 2.00000 11 -20.3304 2.00000 12 -20.3194 2.00000 13 -20.3186 2.00000 14 -20.3028 2.00000 15 -20.2889 2.00000 16 -20.2798 2.00000 17 -20.2730 2.00000 18 -20.2565 2.00000 19 -20.2534 2.00000 20 -20.2304 2.00000 21 -20.1935 2.00000 22 -20.1865 2.00000 23 -20.1729 2.00000 24 -20.1713 2.00000 25 -20.1002 2.00000 26 -20.0892 2.00000 27 -20.0169 2.00000 28 -20.0125 2.00000 29 -19.8739 2.00000 30 -19.8703 2.00000 31 -19.8682 2.00000 32 -19.8639 2.00000 33 -19.8446 2.00000 34 -19.8325 2.00000 35 -19.8114 2.00000 36 -19.8061 2.00000 37 -19.8025 2.00000 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2.00000 141 -2.3637 2.00000 142 -2.3000 2.00000 143 -2.2717 2.00000 144 -2.2417 2.00000 145 -2.0929 2.00000 146 -2.0713 2.00000 147 -1.9603 2.00000 148 -1.9374 2.00000 149 -1.7637 2.00000 150 -1.7582 2.00000 151 -1.7540 2.00000 152 -1.7528 2.00000 153 -1.7197 2.00000 154 -1.7118 2.00000 155 -1.7092 2.00000 156 -1.7058 2.00000 157 -1.6835 2.00000 158 -1.6485 2.00000 159 -1.6222 2.00000 160 -1.5910 2.00000 161 3.6859 0.00000 162 4.1145 0.00000 163 4.1547 0.00000 164 5.0405 0.00000 165 5.4228 0.00000 166 6.1888 0.00000 167 6.6140 0.00000 168 6.7724 0.00000 169 6.8402 0.00000 170 6.9864 0.00000 171 7.0009 0.00000 172 7.1248 0.00000 173 7.1360 0.00000 174 7.1953 0.00000 175 7.3180 0.00000 176 7.3208 0.00000 177 7.4095 0.00000 178 7.4824 0.00000 179 7.5484 0.00000 180 7.6710 0.00000 181 7.7352 0.00000 182 7.8113 0.00000 183 7.8992 0.00000 184 7.9467 0.00000 185 7.9649 0.00000 186 8.0194 0.00000 187 8.0251 0.00000 188 8.1942 0.00000 189 8.3313 0.00000 190 8.3373 0.00000 191 8.4324 0.00000 192 8.4585 0.00000 193 8.5082 0.00000 194 8.5418 0.00000 195 8.6887 0.00000 196 8.7629 0.00000 197 8.8432 0.00000 198 8.8986 0.00000 199 8.9429 0.00000 200 9.0047 0.00000 201 9.0460 0.00000 202 9.1142 0.00000 203 9.1616 0.00000 204 9.2120 0.00000 205 9.2574 0.00000 206 9.3597 0.00000 207 9.3869 0.00000 208 9.4687 0.00000 209 9.5482 0.00000 210 9.5662 0.00000 211 9.6070 0.00000 212 9.6088 0.00000 213 9.8586 0.00000 214 9.9650 0.00000 215 10.0248 0.00000 216 10.0506 0.00000 217 10.0622 0.00000 218 10.1933 0.00000 219 10.2055 0.00000 220 10.2440 0.00000 221 10.3015 0.00000 222 10.3285 0.00000 223 10.4197 0.00000 224 10.4556 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1673 2.00000 2 -24.1666 2.00000 3 -24.1659 2.00000 4 -24.1649 2.00000 5 -20.7116 2.00000 6 -20.7104 2.00000 7 -20.5597 2.00000 8 -20.5427 2.00000 9 -20.4910 2.00000 10 -20.4807 2.00000 11 -20.4028 2.00000 12 -20.3828 2.00000 13 -20.3712 2.00000 14 -20.3361 2.00000 15 -20.3241 2.00000 16 -20.2906 2.00000 17 -20.2837 2.00000 18 -20.2676 2.00000 19 -20.2637 2.00000 20 -20.2431 2.00000 21 -20.2284 2.00000 22 -20.2068 2.00000 23 -20.1758 2.00000 24 -20.1718 2.00000 25 -20.1449 2.00000 26 -20.1051 2.00000 27 -20.0956 2.00000 28 -20.0519 2.00000 29 -19.8654 2.00000 30 -19.8578 2.00000 31 -19.8486 2.00000 32 -19.8339 2.00000 33 -19.8176 2.00000 34 -19.8060 2.00000 35 -19.7941 2.00000 36 -19.7924 2.00000 37 -19.7350 2.00000 38 -19.7184 2.00000 39 -19.6771 2.00000 40 -19.6669 2.00000 41 -10.1138 2.00000 42 -10.0628 2.00000 43 -10.0339 2.00000 44 -9.9732 2.00000 45 -8.8370 2.00000 46 -8.8089 2.00000 47 -8.7167 2.00000 48 -8.7116 2.00000 49 -8.6993 2.00000 50 -8.6302 2.00000 51 -8.5819 2.00000 52 -8.5665 2.00000 53 -8.5228 2.00000 54 -8.5129 2.00000 55 -8.4737 2.00000 56 -8.4513 2.00000 57 -8.4166 2.00000 58 -8.3946 2.00000 59 -8.3617 2.00000 60 -8.3266 2.00000 61 -8.3032 2.00000 62 -8.2877 2.00000 63 -8.2405 2.00000 64 -8.1580 2.00000 65 -8.1158 2.00000 66 -8.0481 2.00000 67 -8.0160 2.00000 68 -7.9482 2.00000 69 -7.1502 2.00000 70 -7.1473 2.00000 71 -7.0408 2.00000 72 -7.0301 2.00000 73 -6.9511 2.00000 74 -6.9463 2.00000 75 -6.8752 2.00000 76 -6.8546 2.00000 77 -6.7526 2.00000 78 -6.7293 2.00000 79 -6.6455 2.00000 80 -6.6385 2.00000 81 -6.3483 2.00000 82 -6.3482 2.00000 83 -6.2010 2.00000 84 -6.1965 2.00000 85 -5.5495 2.00000 86 -5.5409 2.00000 87 -5.4275 2.00000 88 -5.3025 2.00000 89 -5.2276 2.00000 90 -5.2068 2.00000 91 -5.1009 2.00000 92 -5.0668 2.00000 93 -5.0486 2.00000 94 -4.9738 2.00000 95 -4.8454 2.00000 96 -4.8320 2.00000 97 -4.8157 2.00000 98 -4.7628 2.00000 99 -4.7330 2.00000 100 -4.7057 2.00000 101 -4.6412 2.00000 102 -4.6059 2.00000 103 -4.5828 2.00000 104 -4.5549 2.00000 105 -4.0434 2.00000 106 -4.0111 2.00000 107 -3.9524 2.00000 108 -3.9218 2.00000 109 -3.8941 2.00000 110 -3.8581 2.00000 111 -3.8135 2.00000 112 -3.8008 2.00000 113 -3.7358 2.00000 114 -3.6501 2.00000 115 -3.6253 2.00000 116 -3.6171 2.00000 117 -3.5811 2.00000 118 -3.5558 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.87935 -0.00000 12.05998 0.000000 -0.000000 0.000000 4.09717 3.17985 6.02615 0.000000 0.054739 0.000000 7.25467 0.43019 18.08229 0.000000 -0.054739 0.000000 8.30227 3.22894 2.95994 -0.247783 -0.162865 0.373954 9.96578 3.22894 9.08468 0.247783 -0.162865 -0.373954 3.04957 0.38110 21.14851 0.247783 0.162865 -0.373954 1.38607 0.38110 15.02376 -0.247783 0.162865 0.373954 2.26402 0.67578 3.29027 -0.239705 0.376640 -0.035103 5.93033 0.67578 8.76203 0.239705 0.376640 0.035103 9.08783 2.93426 20.81817 0.239705 -0.376640 0.035103 5.42151 2.93426 15.34642 -0.239705 -0.376640 -0.035103 9.32650 3.17803 4.02319 0.348335 -0.033032 0.241725 8.94156 3.17803 8.02144 -0.348335 -0.033032 -0.241725 2.02535 0.43201 20.08526 -0.348335 0.033032 -0.241725 2.41029 0.43201 16.08701 0.348335 0.033032 0.241725 8.92612 3.53626 1.64255 0.253332 0.151717 -0.465959 9.34193 3.53626 10.40207 -0.253332 0.151717 0.465959 2.42572 0.07378 22.46589 -0.253332 -0.151717 0.465959 2.00992 0.07378 13.70637 0.253332 -0.151717 -0.465959 7.60495 1.91648 2.85718 -0.119062 -0.351222 -0.142579 10.66310 1.91648 9.18744 0.119062 -0.351222 0.142579 3.74689 1.69355 21.25126 0.119062 0.351222 0.142579 0.68875 1.69355 14.92100 -0.119062 0.351222 -0.142579 10.80881 1.56215 1.10574 -0.118116 0.106724 -0.172469 7.45925 1.56215 10.93888 0.118116 0.106724 0.172469 0.54304 2.04788 23.00270 0.118116 -0.106724 0.172469 3.89260 2.04788 13.16956 -0.118116 -0.106724 -0.172469 5.14310 2.37635 1.64168 -0.044835 0.133182 -0.068583 3.05125 2.37635 10.41063 0.044835 0.133182 0.068583 6.20874 1.23368 22.46677 0.044835 -0.133182 0.068583 8.30060 1.23368 13.69782 -0.044835 -0.133182 -0.068583 8.12051 0.35422 0.51730 -0.050002 0.010221 -0.090619 0.07384 0.35422 11.53500 0.050002 0.010221 0.090619 -1.80552 -0.35422 23.59498 0.050002 -0.010221 0.090619 6.24116 -0.35422 12.57728 -0.050002 -0.010221 -0.090619 7.83466 1.07331 6.72401 0.038696 0.153067 0.207126 10.43339 1.07331 5.32061 -0.038696 0.153067 -0.207126 3.51719 2.53673 17.38443 -0.038696 -0.153067 -0.207126 0.91845 2.53673 18.78783 0.038696 -0.153067 0.207126 2.82301 1.77164 6.79693 -0.148558 0.413345 -0.185994 5.37134 1.77164 5.25537 0.148558 0.413345 0.185994 8.52883 1.83840 17.31151 0.148558 -0.413345 0.185994 5.98051 1.83840 18.85307 -0.148558 -0.413345 -0.185994 12.99805 3.18678 4.35176 -0.079545 -0.163381 -0.096321 5.27000 3.18678 7.69286 0.079545 -0.163381 0.096321 -1.64621 0.42326 19.75669 0.079545 0.163381 0.096321 6.08185 0.42326 16.41558 -0.079545 0.163381 -0.096321 1.27235 1.32437 1.90086 0.056577 0.062780 0.219414 6.92200 1.32437 10.15144 -0.056577 0.062780 -0.219414 0.00579 2.28567 22.21526 -0.056577 -0.062780 -0.219414 4.42985 2.28567 13.95701 0.056577 -0.062780 0.219414 10.21688 2.32336 1.32229 0.031754 -0.044581 0.093990 8.05117 2.32336 10.72233 -0.031754 -0.044581 -0.093990 1.13496 1.28668 22.78615 -0.031754 0.044581 -0.093990 3.30068 1.28668 13.38611 0.031754 0.044581 0.093990 4.66606 1.51455 1.60159 -0.032575 -0.115976 0.042819 3.52829 1.51455 10.45071 0.032575 -0.115976 -0.042819 6.68578 2.09549 22.50685 0.032575 0.115976 -0.042819 7.82356 2.09549 13.65773 -0.032575 0.115976 0.042819 5.96235 2.24291 2.16521 0.105617 -0.172503 0.109491 2.23200 2.24291 9.88709 -0.105617 -0.172503 -0.109491 5.38949 1.36712 21.94323 -0.105617 0.172503 -0.109491 9.11985 1.36712 14.22135 0.105617 0.172503 0.109491 7.87300 0.98975 1.21930 -0.138084 0.065891 0.148979 0.32135 0.98975 10.83300 0.138084 0.065891 -0.148979 3.47884 2.62029 22.88914 0.138084 -0.065891 -0.148979 11.03050 2.62029 13.27544 -0.138084 -0.065891 0.148979 7.36512 0.20627 -0.08970 -0.083669 0.055845 0.002996 0.82923 0.20627 12.14200 0.083669 0.055845 -0.002996 7.74543 3.40377 0.07818 0.083669 -0.055845 -0.002996 10.52262 3.40377 11.96644 -0.083669 -0.055845 0.002996 7.21688 0.70153 7.40317 -0.007209 0.094675 0.037559 0.97747 0.70153 4.64913 0.007209 0.094675 -0.037559 4.13497 2.90850 16.70527 0.007209 -0.094675 -0.037559 10.37437 2.90850 19.45932 -0.007209 -0.094675 0.037559 8.27878 1.84585 7.18303 -0.125535 -0.099574 -0.039466 9.98928 1.84585 4.86159 0.125535 -0.099574 0.039466 3.07307 1.76418 16.92541 0.125535 0.099574 0.039466 1.36257 1.76418 19.24685 -0.125535 0.099574 -0.039466 3.16911 0.97065 7.24013 0.058076 -0.411714 0.245731 5.02523 0.97065 4.81217 -0.058076 -0.411714 -0.245731 8.18273 2.63938 16.86831 -0.058076 0.411714 -0.245731 6.32661 2.63938 19.29627 0.058076 0.411714 0.245731 1.92440 1.59190 6.44861 -0.041538 -0.132539 -0.045018 6.26995 1.59190 5.60369 0.041538 -0.132539 0.045018 -0.64626 2.01813 17.66751 0.041538 0.132539 0.045018 5.08190 2.01813 18.50475 -0.041538 0.132539 -0.045018 2.77066 2.35749 3.84780 0.004691 0.051947 -0.041903 5.42369 2.35749 8.20450 -0.004691 0.051947 0.041903 -1.49252 1.25255 20.26833 -0.004691 -0.051947 0.041903 5.92816 1.25255 15.90394 0.004691 -0.051947 -0.041903 7.86060 0.35672 3.76623 0.006680 0.104725 -0.120350 0.33375 0.35672 8.28607 -0.006680 0.104725 0.120350 3.49125 3.25332 20.34222 -0.006680 -0.104725 0.120350 11.01810 3.25332 15.82237 0.006680 -0.104725 -0.120350 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.3945351662 eV energy without entropy= -511.3945351662 energy(sigma->0) = -511.39453517 d Force = 0.4439462E-01[ 0.415E-01, 0.473E-01] d Energy = 0.4087876E-01 0.352E-02 d Force = 0.1527469E+02[ 0.152E+02, 0.153E+02] d Ewald = 0.2261134E+02-0.734E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040879 1 .order -0.041146 -0.044438 -0.037854 (g-gl).g = 0.516E+00 g.g = 0.504E+00 gl.gl = 0.226E+00 g(Force) = 0.497E+00 g(Stress)= 0.701E-02 ortho =-0.733E-02 gamma = 2.28736 trial = 0.09114 opt step = 0.36455 (harmonic = 0.61510) maximal distance =0.01647002 next E = -511.503617 (d E = -0.14996) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1658241E+00 (-0.1959162E+01) number of electron 320.0000007 magnetization augmentation part 24.3524590 magnetization free energy = -0.505908310078E+03 energy without entropy= -0.505908310078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1170004E+00 (-0.6545014E-01) number of electron 320.0000007 magnetization augmentation part 24.5307177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0561 1.0561 free energy = -0.505791309669E+03 energy without entropy= -0.505791309669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1236296E-01 (-0.5347039E-02) number of electron 320.0000007 magnetization augmentation part 24.5581247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 1.2003 1.2003 free energy = -0.505778946705E+03 energy without entropy= -0.505778946705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1432817E-02 (-0.6793424E-03) number of electron 320.0000007 magnetization augmentation part 24.5375530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 1.8014 0.9424 0.9424 free energy = -0.505777513889E+03 energy without entropy= -0.505777513889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1746020E-03 (-0.1190799E-03) number of electron 320.0000007 magnetization augmentation part 24.5418617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 1.6287 1.6287 1.0021 1.0021 free energy = -0.505777339287E+03 energy without entropy= -0.505777339287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1069674E-04 (-0.2434858E-04) number of electron 320.0000007 magnetization augmentation part 24.5418617 magnetization free energy = -0.505777349983E+03 energy without entropy= -0.505777349983E+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 -39.0278 2 -39.0278 3 -39.3233 4 -39.3233 5 -95.7059 6 -95.7059 7 -95.7059 8 -95.7059 9 -75.3614 10 -75.3614 11 -75.3614 12 -75.3614 13 -75.3256 14 -75.3256 15 -75.3256 16 -75.3256 17 -75.3530 18 -75.3530 19 -75.3530 20 -75.3530 21 -75.3370 22 -75.3370 23 -75.3370 24 -75.3370 25 -75.4344 26 -75.4344 27 -75.4344 28 -75.4344 29 -75.2541 30 -75.2541 31 -75.2541 32 -75.2541 33 -75.5495 34 -75.5495 35 -75.5495 36 -75.5495 37 -75.8101 38 -75.8101 39 -75.8101 40 -75.8101 41 -75.5491 42 -75.5491 43 -75.5491 44 -75.5491 45 -75.5890 46 -75.5890 47 -75.5890 48 -75.5890 49 -39.0141 50 -39.0141 51 -39.0141 52 -39.0141 53 -38.9778 54 -38.9778 55 -38.9778 56 -38.9778 57 -38.7664 58 -38.7664 59 -38.7664 60 -38.7664 61 -38.8988 62 -38.8989 63 -38.8988 64 -38.8989 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-.477E+02 -.436E+02 0.740E+00 0.647E+01 0.468E+01 0.841E-03 0.190E-03 0.134E-02 ----------------------------------------------------------------------------------------------- 0.918E-10 -.162E-10 -.443E-10 -.187E-12 -.995E-13 -.256E-12 0.611E-14 -.711E-14 -.115E-13 -.149E-11 0.462E-11 0.196E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.89573 -0.00000 12.03855 0.000000 -0.000000 -0.000000 4.07853 3.16366 6.00697 0.000000 0.121830 -0.000000 7.20919 0.43414 18.03322 0.000000 -0.121830 -0.000000 8.28065 3.21728 2.94222 -0.182367 -0.019818 0.113853 9.92919 3.21728 9.04712 0.182367 -0.019818 -0.113853 3.00707 0.38052 21.09797 0.182367 0.019818 -0.113853 1.35853 0.38052 14.99307 -0.182367 0.019818 0.113853 2.25267 0.67898 3.28119 -0.156299 0.259277 -0.081203 5.90439 0.67898 8.73275 0.156299 0.259277 0.081203 9.03505 2.91882 20.75900 0.156299 -0.259277 0.081203 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-0.105361 0.040634 -0.67001 2.01844 17.63659 -0.009016 0.105361 0.040634 5.03561 2.01844 18.45445 0.009016 0.105361 -0.040634 2.75780 2.34851 3.82471 -0.007275 -0.025135 -0.056945 5.39925 2.34851 8.18924 0.007275 -0.025135 0.056945 -1.52287 1.24929 20.24009 0.007275 0.025135 0.056945 5.88847 1.24929 15.85095 -0.007275 0.025135 -0.056945 7.83997 0.35682 3.73785 0.005099 0.081012 -0.082742 0.31709 0.35682 8.27609 -0.005099 0.081012 0.082742 3.44775 3.24098 20.30234 -0.005099 -0.081012 0.082742 10.97064 3.24098 15.76410 0.005099 -0.081012 -0.082742 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4806215576 eV energy without entropy= -511.4806215576 energy(sigma->0) = -511.48062156 d Force = 0.9934726E-01[ 0.744E-01, 0.124E+00] d Energy = 0.8608639E-01 0.133E-01 d Force = 0.4516029E+02[ 0.447E+02, 0.456E+02] d Ewald = 0.6734351E+02-0.222E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4250964E+00 (-0.7839143E+01) number of electron 320.0000000 magnetization augmentation part 24.1361569 magnetization free energy = -0.506202435652E+03 energy without entropy= -0.506202435652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4685163E+00 (-0.2713284E+00) number of electron 320.0000000 magnetization augmentation part 24.4952185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 1.0438 free energy = -0.505733919364E+03 energy without entropy= -0.505733919364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4865399E-01 (-0.2098971E-01) number of electron 320.0000000 magnetization augmentation part 24.5435870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2022 1.2022 1.2022 free energy = -0.505685265372E+03 energy without entropy= -0.505685265372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.6014643E-02 (-0.2764940E-02) number of electron 320.0000000 magnetization augmentation part 24.5027690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 1.7831 0.9265 0.9265 free energy = -0.505679250730E+03 energy without entropy= -0.505679250730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6636843E-03 (-0.4933765E-03) number of electron 320.0000000 magnetization augmentation part 24.5107591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 1.6213 1.6213 1.0268 1.0268 free energy = -0.505678587045E+03 energy without entropy= -0.505678587045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3476211E-04 (-0.1020002E-03) number of electron 320.0000000 magnetization augmentation part 24.5028722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 2.5538 1.3616 1.3616 0.9643 0.9643 free energy = -0.505678621808E+03 energy without entropy= -0.505678621808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.7960721E-04 (-0.6345000E-04) number of electron 320.0000000 magnetization augmentation part 24.5028722 magnetization free energy = -0.505678542200E+03 energy without entropy= -0.505678542200E+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 -38.8944 2 -38.8944 3 -39.2360 4 -39.2360 5 -95.7450 6 -95.7450 7 -95.7450 8 -95.7450 9 -75.3885 10 -75.3885 11 -75.3885 12 -75.3885 13 -75.3989 14 -75.3989 15 -75.3989 16 -75.3989 17 -75.2998 18 -75.2998 19 -75.2998 20 -75.2998 21 -75.4120 22 -75.4120 23 -75.4120 24 -75.4120 25 -75.2799 26 -75.2799 27 -75.2799 28 -75.2799 29 -75.1084 30 -75.1084 31 -75.1084 32 -75.1084 33 -75.3851 34 -75.3851 35 -75.3851 36 -75.3851 37 -75.6681 38 -75.6681 39 -75.6681 40 -75.6681 41 -75.3901 42 -75.3901 43 -75.3901 44 -75.3901 45 -75.4862 46 -75.4862 47 -75.4862 48 -75.4862 49 -38.8231 50 -38.8231 51 -38.8231 52 -38.8231 53 -38.8618 54 -38.8618 55 -38.8618 56 -38.8618 57 -38.6169 58 -38.6169 59 -38.6169 60 -38.6169 61 -38.7578 62 -38.7578 63 -38.7578 64 -38.7578 65 -38.9406 66 -38.9406 67 -38.9406 68 -38.9406 69 -39.0976 70 -39.0976 71 -39.0976 72 -39.0976 73 -39.1157 74 -39.1157 75 -39.1157 76 -39.1157 77 -38.8369 78 -38.8368 79 -38.8369 80 -38.8368 81 -38.8429 82 -38.8429 83 -38.8429 84 -38.8429 85 -38.9455 86 -38.9455 87 -38.9455 88 -38.9455 89 -39.0510 90 -39.0510 91 -39.0510 92 -39.0510 93 -38.9916 94 -38.9916 95 -38.9916 96 -38.9916 E-fermi : -1.2783 XC(G=0): -8.3352 alpha+bet : -6.7917 Fermi energy: -1.2783164013 k-point 1 : 0.0000 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0.00003 -153.84746 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.94057 -7.79530 -8.12989 0.00000 0.00000 0.25187 ------------------------------------------------------------------------------------- Total 1.32333 4.92150 -1.87231 0.00000 0.00000 2.90571 in kB 2.47278 9.19633 -3.49861 0.00000 0.00000 5.42962 external pressure = 2.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 857.42 direct lattice vectors reciprocal lattice vectors 10.010950583 0.000000000 -0.058448710 0.099984461 -0.139926009 0.016073915 5.005475291 3.573317098 -0.029224355 0.000000000 0.279852018 0.000000000 -3.856951072 0.000000000 23.991365821 0.000243586 0.000000000 0.041720822 length of vectors 10.011121207 6.150140814 24.299417802 0.172726811 0.279852018 0.041721533 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.000000 -1.92848 -0.00000 11.99568 -0.000000 0.000000 -0.000000 4.04124 3.13136 5.96862 -0.000000 0.235455 -0.000000 7.11824 0.44195 17.93508 0.000000 -0.235455 -0.000000 8.23740 3.19397 2.90676 -0.070931 0.257324 -0.377896 9.85603 3.19397 8.97203 0.070931 0.257324 0.377896 2.92208 0.37935 20.99693 0.070931 -0.257324 0.377896 1.30344 0.37935 14.93167 -0.070931 -0.257324 -0.377896 2.22997 0.68529 3.26303 0.008493 0.017227 -0.171085 5.85250 0.68529 8.67420 -0.008493 0.017227 0.171085 8.92950 2.88802 20.64066 -0.008493 -0.017227 0.171085 5.30697 2.88802 15.22949 0.008493 -0.017227 -0.171085 9.25490 3.14159 3.97885 0.151448 -0.040687 -0.056536 8.83852 3.14159 7.89993 -0.151448 -0.040687 0.056536 1.90457 0.43173 19.92484 -0.151448 0.040687 0.056536 2.32095 0.43173 16.00376 0.151448 0.040687 -0.056536 8.87266 3.51353 1.57009 -0.193900 -0.124052 0.549306 9.22076 3.51353 10.30870 0.193900 -0.124052 -0.549306 2.28681 0.05979 22.33361 0.193900 0.124052 -0.549306 1.93871 0.05979 13.59499 -0.193900 0.124052 0.549306 7.53881 1.88253 2.78778 0.017131 -0.186097 -0.040668 10.55461 1.88253 9.09100 -0.017131 -0.186097 0.040668 3.62066 1.69078 21.11591 -0.017131 0.186097 0.040668 0.60486 1.69078 14.81269 0.017131 0.186097 -0.040668 10.73907 1.56924 1.05064 0.193490 -0.207446 0.003276 7.35435 1.56924 10.82815 -0.193490 -0.207446 -0.003276 0.42040 2.00407 22.85306 -0.193490 0.207446 -0.003276 3.80512 2.00407 13.07554 0.193490 0.207446 0.003276 5.10752 2.34139 1.61223 0.092951 0.216609 0.045576 2.97496 2.34139 10.32501 -0.092951 0.216609 -0.045576 6.05196 1.23193 22.29147 -0.092951 -0.216609 -0.045576 8.18451 1.23193 13.57869 0.092951 -0.216609 0.045576 8.05078 0.36618 0.47009 0.100152 0.340459 0.465372 0.03170 0.36618 11.46714 -0.100152 0.340459 -0.465372 -1.89678 -0.36618 23.46282 -0.100152 -0.340459 -0.465372 6.12230 -0.36618 12.46578 0.100152 -0.340459 0.465372 7.71846 1.08932 6.65589 0.183571 -0.130207 0.158823 10.37496 1.08932 5.22289 -0.183571 -0.130207 -0.158823 3.44101 2.48400 17.24780 -0.183571 0.130207 -0.158823 0.78451 2.48400 18.68080 0.183571 0.130207 0.158823 2.76534 1.74747 6.74336 -0.272566 0.153330 -0.073170 5.31713 1.74747 5.19388 0.272566 0.153330 0.073170 8.39413 1.82585 17.16034 0.272566 -0.153330 0.073170 5.84234 1.82585 18.70981 -0.272566 -0.153330 -0.073170 12.87315 3.14812 4.24796 -0.004812 0.214591 -0.089120 5.22028 3.14812 7.63083 0.004812 0.214591 0.089120 -1.71367 0.42520 19.65574 0.004812 -0.214591 0.089120 5.93920 0.42520 16.27286 -0.004812 -0.214591 -0.089120 1.26141 1.31484 1.90418 -0.133916 0.173149 -0.063369 6.82106 1.31484 10.03306 0.133916 0.173149 0.063369 -0.11289 2.25847 22.05797 0.133916 -0.173149 0.063369 4.33841 2.25847 13.87063 -0.133916 -0.173149 -0.063369 10.12675 2.30624 1.27579 -0.051871 0.128601 0.117643 7.96667 2.30624 10.60299 0.051871 0.128601 -0.117643 1.03272 1.26707 22.62790 0.051871 -0.128601 -0.117643 3.19280 1.26707 13.30070 -0.051871 -0.128601 0.117643 4.61626 1.48713 1.57386 -0.040729 -0.145952 0.008176 3.46622 1.48713 10.36337 0.040729 -0.145952 -0.008176 6.54322 2.08619 22.32983 0.040729 0.145952 -0.008176 7.69326 2.08619 13.54032 -0.040729 0.145952 0.008176 5.92836 2.19328 2.13657 -0.069882 -0.123218 -0.012698 2.15411 2.19328 9.80066 0.069882 -0.123218 0.012698 5.23111 1.38004 21.76712 0.069882 0.123218 0.012698 9.00536 1.38004 14.10303 -0.069882 0.123218 -0.012698 7.78082 0.98513 1.19322 0.093417 -0.221310 -0.195799 0.30166 0.98513 10.74402 -0.093417 -0.221310 0.195799 3.37866 2.58818 22.71047 -0.093417 0.221310 0.195799 10.85782 2.58818 13.15968 0.093417 0.221310 -0.195799 7.29596 0.22212 -0.12607 -0.337421 -0.063253 -0.262604 0.78651 0.22212 12.06330 0.337421 -0.063253 0.262604 7.72046 3.35120 0.03839 0.337421 0.063253 0.262604 10.37296 3.35120 11.84039 -0.337421 0.063253 -0.262604 7.12406 0.71455 7.35584 -0.014619 0.050974 -0.081654 0.95841 0.71455 4.58139 0.014619 0.050974 0.081654 4.03541 2.85877 16.54785 0.014619 -0.050974 0.081654 10.20106 2.85877 19.32230 -0.014619 -0.050974 -0.081654 8.19334 1.83790 7.12358 -0.156518 -0.001719 -0.125404 9.90009 1.83790 4.75521 0.156518 -0.001719 0.125404 2.96614 1.73542 16.78011 0.156518 0.001719 0.125404 1.25939 1.73542 19.14849 -0.156518 0.001719 -0.125404 3.10871 0.94829 7.20562 -0.028843 -0.176063 0.071131 4.97376 0.94829 4.73161 0.028843 -0.176063 -0.071131 8.05076 2.62503 16.69807 0.028843 0.176063 -0.071131 6.18571 2.62503 19.17208 -0.028843 0.176063 0.071131 1.86609 1.55436 6.38745 0.109607 -0.047346 -0.031958 6.21639 1.55436 5.54978 -0.109607 -0.047346 0.031958 -0.71756 2.01895 17.57469 -0.109607 0.047346 0.031958 4.94309 2.01895 18.35391 0.109607 0.047346 -0.031958 2.73217 2.33056 3.77861 -0.024906 -0.163579 -0.079064 5.35031 2.33056 8.15862 0.024906 -0.163579 0.079064 -1.58364 1.24276 20.18353 0.024906 0.163579 0.079064 5.80917 1.24276 15.74507 -0.024906 0.163579 -0.079064 7.79875 0.35700 3.68115 0.000613 0.020159 0.005444 0.28373 0.35700 8.25609 -0.000613 0.020159 -0.005444 3.36073 3.21632 20.22254 -0.000613 -0.020159 -0.005444 10.87575 3.21632 15.64761 0.000613 -0.020159 0.005444 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4853309077 eV energy without entropy= -511.4853309077 energy(sigma->0) = -511.48533091 d Force = 0.4630715E-01[-0.558E-01, 0.148E+00] d Energy = 0.4709350E-02 0.416E-01 d Force = 0.8743989E+02[ 0.857E+02, 0.892E+02] d Ewald = 0.1325224E+03-0.451E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1828170E+00 (-0.1650202E+01) number of electron 320.0000003 magnetization augmentation part 24.6964309 magnetization free energy = -0.505861438828E+03 energy without entropy= -0.505861438828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.9712551E-01 (-0.5183238E-01) number of electron 320.0000003 magnetization augmentation part 24.5371871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1161 1.1161 free energy = -0.505764313315E+03 energy without entropy= -0.505764313315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1116194E-01 (-0.4942835E-02) number of electron 320.0000003 magnetization augmentation part 24.5066887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1956 1.1956 1.1956 free energy = -0.505753151374E+03 energy without entropy= -0.505753151374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1019604E-02 (-0.5659292E-03) number of electron 320.0000003 magnetization augmentation part 24.5260251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 1.7110 0.9635 0.9635 free energy = -0.505752131770E+03 energy without entropy= -0.505752131770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1887868E-03 (-0.1010998E-03) number of electron 320.0000003 magnetization augmentation part 24.5213237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2480 1.5132 1.5132 0.9828 0.9828 free energy = -0.505751942983E+03 energy without entropy= -0.505751942983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.3005321E-04 (-0.1871086E-04) number of electron 320.0000003 magnetization augmentation part 24.5213237 magnetization free energy = -0.505751912930E+03 energy without entropy= -0.505751912930E+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 -38.9543 2 -38.9543 3 -39.2804 4 -39.2804 5 -95.7257 6 -95.7257 7 -95.7257 8 -95.7257 9 -75.3808 10 -75.3808 11 -75.3808 12 -75.3808 13 -75.3710 14 -75.3710 15 -75.3710 16 -75.3710 17 -75.3269 18 -75.3269 19 -75.3269 20 -75.3269 21 -75.3825 22 -75.3825 23 -75.3825 24 -75.3825 25 -75.3528 26 -75.3528 27 -75.3528 28 -75.3528 29 -75.1789 30 -75.1789 31 -75.1789 32 -75.1789 33 -75.4609 34 -75.4609 35 -75.4609 36 -75.4609 37 -75.7384 38 -75.7384 39 -75.7384 40 -75.7384 41 -75.4673 42 -75.4673 43 -75.4673 44 -75.4673 45 -75.5385 46 -75.5385 47 -75.5385 48 -75.5385 49 -38.9085 50 -38.9085 51 -38.9085 52 -38.9085 53 -38.9141 54 -38.9141 55 -38.9141 56 -38.9141 57 -38.6852 58 -38.6852 59 -38.6852 60 -38.6852 61 -38.8219 62 -38.8219 63 -38.8219 64 -38.8219 65 -39.0403 66 -39.0403 67 -39.0403 68 -39.0403 69 -39.1427 70 -39.1427 71 -39.1427 72 -39.1427 73 -39.1827 74 -39.1827 75 -39.1827 76 -39.1827 77 -38.8971 78 -38.8971 79 -38.8971 80 -38.8971 81 -38.9252 82 -38.9252 83 -38.9252 84 -38.9252 85 -39.0471 86 -39.0471 87 -39.0471 88 -39.0471 89 -39.0831 90 -39.0831 91 -39.0831 92 -39.0831 93 -39.0448 94 -39.0448 95 -39.0448 96 -39.0448 E-fermi : -1.2307 XC(G=0): -8.3017 alpha+bet : -6.7447 Fermi energy: -1.2307024203 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1261 2.00000 2 -24.1249 2.00000 3 -24.1240 2.00000 4 -24.1228 2.00000 5 -20.6386 2.00000 6 -20.6297 2.00000 7 -20.4584 2.00000 8 -20.3921 2.00000 9 -20.3882 2.00000 10 -20.3259 2.00000 11 -20.2547 2.00000 12 -20.2457 2.00000 13 -20.2300 2.00000 14 -20.2011 2.00000 15 -20.2002 2.00000 16 -20.1694 2.00000 17 -20.1381 2.00000 18 -20.1304 2.00000 19 -20.1042 2.00000 20 -20.1011 2.00000 21 -20.0735 2.00000 22 -20.0596 2.00000 23 -20.0347 2.00000 24 -20.0334 2.00000 25 -20.0039 2.00000 26 -19.9746 2.00000 27 -19.9150 2.00000 28 -19.9009 2.00000 29 -19.8322 2.00000 30 -19.8309 2.00000 31 -19.8232 2.00000 32 -19.8224 2.00000 33 -19.7737 2.00000 34 -19.7734 2.00000 35 -19.7483 2.00000 36 -19.7463 2.00000 37 -19.7106 2.00000 38 -19.6909 2.00000 39 -19.6711 2.00000 40 -19.6556 2.00000 41 -9.9937 2.00000 42 -9.9548 2.00000 43 -9.9422 2.00000 44 -9.9010 2.00000 45 -8.7938 2.00000 46 -8.7672 2.00000 47 -8.7101 2.00000 48 -8.6583 2.00000 49 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2.00000 102 -4.4656 2.00000 103 -4.3577 2.00000 104 -4.3322 2.00000 105 -3.9041 2.00000 106 -3.8495 2.00000 107 -3.8165 2.00000 108 -3.8009 2.00000 109 -3.7945 2.00000 110 -3.7750 2.00000 111 -3.7564 2.00000 112 -3.7530 2.00000 113 -3.6374 2.00000 114 -3.6266 2.00000 115 -3.5859 2.00000 116 -3.5225 2.00000 117 -3.4621 2.00000 118 -3.4442 2.00000 119 -3.4422 2.00000 120 -3.4325 2.00000 121 -3.4114 2.00000 122 -3.4039 2.00000 123 -3.3922 2.00000 124 -3.3849 2.00000 125 -3.2147 2.00000 126 -3.2033 2.00000 127 -3.1294 2.00000 128 -3.1282 2.00000 129 -2.9048 2.00000 130 -2.9023 2.00000 131 -2.4853 2.00000 132 -2.4800 2.00000 133 -2.4579 2.00000 134 -2.4555 2.00000 135 -2.4543 2.00000 136 -2.4412 2.00000 137 -2.3389 2.00000 138 -2.2864 2.00000 139 -2.2607 2.00000 140 -2.2464 2.00000 141 -2.2416 2.00000 142 -2.1738 2.00000 143 -2.1408 2.00000 144 -2.0971 2.00000 145 -1.9356 2.00000 146 -1.9219 2.00000 147 -1.8757 2.00000 148 -1.8397 2.00000 149 -1.7709 2.00000 150 -1.7691 2.00000 151 -1.7580 2.00000 152 -1.7509 2.00000 153 -1.7368 2.00000 154 -1.7359 2.00000 155 -1.7337 2.00000 156 -1.7284 2.00000 157 -1.7037 2.00000 158 -1.6552 2.00000 159 -1.5918 2.00000 160 -1.5688 2.00000 161 3.8058 0.00000 162 4.2412 0.00000 163 4.2812 0.00000 164 5.1402 0.00000 165 5.6401 0.00000 166 6.3277 0.00000 167 6.7822 0.00000 168 6.8009 0.00000 169 6.8703 0.00000 170 6.9861 0.00000 171 7.0523 0.00000 172 7.1550 0.00000 173 7.1657 0.00000 174 7.1805 0.00000 175 7.3002 0.00000 176 7.3129 0.00000 177 7.3977 0.00000 178 7.4708 0.00000 179 7.5479 0.00000 180 7.7437 0.00000 181 7.7607 0.00000 182 7.8444 0.00000 183 7.9395 0.00000 184 7.9725 0.00000 185 8.0625 0.00000 186 8.0770 0.00000 187 8.1516 0.00000 188 8.2701 0.00000 189 8.3942 0.00000 190 8.4381 0.00000 191 8.5176 0.00000 192 8.5818 0.00000 193 8.5860 0.00000 194 8.6332 0.00000 195 8.8793 0.00000 196 8.9108 0.00000 197 8.9670 0.00000 198 9.0843 0.00000 199 9.0989 0.00000 200 9.1030 0.00000 201 9.1064 0.00000 202 9.2594 0.00000 203 9.2870 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20.25912 -0.002868 -0.048237 0.036485 10.91925 3.22763 15.70102 0.002868 -0.048237 -0.036485 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5110894727 eV energy without entropy= -511.5110894727 energy(sigma->0) = -511.51108947 d Force = 0.4136878E-02[-0.174E-01, 0.257E-01] d Energy = 0.2575857E-01-0.216E-01 d Force =-0.3995611E+02[-0.403E+02,-0.396E+02] d Ewald =-0.6056577E+02 0.206E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2354336E-01 (-0.2315009E+00) number of electron 320.0000001 magnetization augmentation part 24.4787214 magnetization free energy = -0.505775486346E+03 energy without entropy= -0.505775486346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2541889E-03 (-0.6601036E-02) number of electron 320.0000001 magnetization augmentation part 24.5056475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 1.2114 free energy = -0.505775740534E+03 energy without entropy= -0.505775740534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1121954E-02 (-0.3405047E-03) number of electron 320.0000001 magnetization augmentation part 24.5106584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 1.0736 1.6370 free energy = -0.505774618580E+03 energy without entropy= -0.505774618580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.9488222E-04 (-0.7514034E-04) number of electron 320.0000001 magnetization augmentation part 24.5106584 magnetization free energy = -0.505774523698E+03 energy without entropy= -0.505774523698E+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 -38.9468 2 -38.9468 3 -39.2671 4 -39.2671 5 -95.7447 6 -95.7446 7 -95.7447 8 -95.7446 9 -75.3986 10 -75.3986 11 -75.3986 12 -75.3986 13 -75.3599 14 -75.3599 15 -75.3599 16 -75.3599 17 -75.3631 18 -75.3631 19 -75.3631 20 -75.3631 21 -75.3768 22 -75.3768 23 -75.3768 24 -75.3768 25 -75.3422 26 -75.3422 27 -75.3422 28 -75.3422 29 -75.1625 30 -75.1625 31 -75.1625 32 -75.1625 33 -75.4465 34 -75.4465 35 -75.4465 36 -75.4465 37 -75.7166 38 -75.7166 39 -75.7166 40 -75.7166 41 -75.4348 42 -75.4348 43 -75.4348 44 -75.4348 45 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0.087598 0.005414 -0.030394 1.32459 0.37861 14.95123 -0.087598 0.005414 0.030394 2.23825 0.68464 3.26841 -0.029927 0.072241 -0.133580 5.87391 0.68464 8.69675 0.029927 0.072241 0.133580 8.97246 2.89880 20.68426 0.029927 -0.072241 0.133580 5.33680 2.89880 15.25593 -0.029927 -0.072241 -0.133580 9.27599 3.15107 3.99116 0.066815 -0.006761 -0.100014 8.86341 3.15107 7.92928 -0.066815 -0.006761 0.100014 1.93472 0.43238 19.96151 -0.066815 0.006761 0.100014 2.34730 0.43238 16.02339 0.066815 0.006761 -0.100014 8.88628 3.51997 1.59112 -0.039128 -0.022672 0.173346 9.25312 3.51997 10.32932 0.039128 -0.022672 -0.173346 2.32443 0.06347 22.36155 0.039128 0.022672 -0.173346 1.95760 0.06347 13.62335 -0.039128 0.022672 0.173346 7.55577 1.88894 2.80456 0.035908 -0.067549 -0.048909 10.58363 1.88894 9.11588 -0.035908 -0.067549 0.048909 3.65494 1.69451 21.14811 -0.035908 0.067549 0.048909 0.62709 1.69451 14.83679 0.035908 0.067549 -0.048909 10.75831 1.56716 1.06500 0.025967 -0.018212 -0.028447 7.38109 1.56716 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12.90492 3.15948 4.27355 -0.024459 0.033459 -0.100105 5.23448 3.15948 7.64689 0.024459 0.033459 0.100105 -1.69420 0.42396 19.67912 0.024459 -0.033459 0.100105 5.97623 0.42396 16.30578 -0.024459 -0.033459 -0.100105 1.26377 1.31903 1.90379 -0.068977 0.128333 0.023010 6.84840 1.31903 10.06136 0.068977 0.128333 -0.023010 -0.08029 2.26442 22.09359 0.068977 -0.128333 -0.023010 4.36232 2.26442 13.89131 -0.068977 -0.128333 0.023010 10.14942 2.31203 1.28961 0.037528 -0.004821 0.075858 7.98998 2.31203 10.63083 -0.037528 -0.004821 -0.075858 1.06130 1.27142 22.66306 -0.037528 0.004821 -0.075858 3.22073 1.27142 13.32184 0.037528 0.004821 0.075858 4.62855 1.49282 1.58133 0.029951 0.001117 0.016676 3.48362 1.49282 10.38383 -0.029951 0.001117 -0.016676 6.58216 2.09063 22.37134 -0.029951 -0.001117 -0.016676 7.72710 2.09063 13.56885 0.029951 -0.001117 0.016676 5.93752 2.20443 2.14454 -0.023502 -0.123199 0.012999 2.17464 2.20443 9.82062 0.023502 -0.123199 -0.012999 5.27319 1.37902 21.80814 0.023502 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4.74991 0.081157 -0.033155 -0.004050 8.08606 2.63199 16.73742 0.081157 0.033155 -0.004050 6.22320 2.63199 19.20276 -0.081157 0.033155 0.004050 1.88184 1.56305 6.40147 -0.005996 -0.075059 -0.066797 6.23032 1.56305 5.56368 0.005996 -0.075059 0.066797 -0.69837 2.02039 17.59591 0.005996 0.075059 0.066797 4.98039 2.02039 18.38899 -0.005996 0.075059 -0.066797 2.74214 2.33687 3.79442 -0.008526 -0.039726 -0.032356 5.37002 2.33687 8.17073 0.008526 -0.039726 0.032356 -1.55867 1.24658 20.20296 0.008526 0.039726 0.032356 5.84069 1.24658 15.78194 -0.008526 0.039726 -0.032356 7.81520 0.35757 3.70195 0.000847 0.055508 -0.045625 0.29697 0.35757 8.26320 -0.000847 0.055508 0.045625 3.39551 3.22588 20.25072 -0.000847 -0.055508 0.045625 10.91375 3.22588 15.68947 0.000847 -0.055508 -0.045625 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5399460009 eV energy without entropy= -511.5399460009 energy(sigma->0) = -511.53994600 d Force = 0.2999016E-01[ 0.142E-01, 0.457E-01] d Energy = 0.2885653E-01 0.113E-02 d Force = 0.1359044E+02[ 0.135E+02, 0.137E+02] d Ewald = 0.1703656E+02-0.345E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028857 1 .order -0.028624 -0.043514 -0.013735 (g-gl).g = 0.147E+00 g.g = 0.217E+00 gl.gl = 0.504E+00 g(Force) = 0.203E+00 g(Stress)= 0.138E-01 ortho =-0.155E-01 gamma = 0.29232 trial = 0.20505 opt step = 0.29962 (harmonic = 0.29962) maximal distance =0.00628160 next E = -511.542881 (d E = -0.03179) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5482143E-03 (-0.4915024E-01) number of electron 320.0000000 magnetization augmentation part 24.4869290 magnetization free energy = -0.505775166794E+03 energy without entropy= -0.505775166794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.9299882E-04 (-0.1386193E-02) number of electron 320.0000000 magnetization augmentation part 24.4994476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 1.2462 free energy = -0.505775259793E+03 energy without entropy= -0.505775259793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2376776E-03 (-0.7282719E-04) number of electron 320.0000000 magnetization augmentation part 24.5016524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 1.0435 1.6762 free energy = -0.505775022116E+03 energy without entropy= -0.505775022116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.2223911E-04 (-0.1406667E-04) number of electron 320.0000000 magnetization augmentation part 24.5016524 magnetization free energy = -0.505774999877E+03 energy without entropy= -0.505774999877E+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 -38.9465 2 -38.9465 3 -39.2588 4 -39.2588 5 -95.7504 6 -95.7504 7 -95.7504 8 -95.7504 9 -75.4093 10 -75.4093 11 -75.4093 12 -75.4093 13 -75.3554 14 -75.3554 15 -75.3554 16 -75.3554 17 -75.3809 18 -75.3809 19 -75.3809 20 -75.3809 21 -75.3764 22 -75.3764 23 -75.3764 24 -75.3764 25 -75.3421 26 -75.3421 27 -75.3421 28 -75.3421 29 -75.1589 30 -75.1589 31 -75.1589 32 -75.1589 33 -75.4427 34 -75.4427 35 -75.4427 36 -75.4427 37 -75.7069 38 -75.7069 39 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2826642 Edisp (eV): -5.76830 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 458.05585 458.05585 458.05585 Ewald -3662.18920 -3121.89520 -3747.44554 0.00000 0.00000 1026.16969 Hartree 2577.76239 2821.30145 2591.55361 -0.00000 0.00000 428.03575 E(xc) -1474.07746 -1471.66984 -1474.70076 0.00003 0.00000 3.55264 Local -3410.49990 -4123.59085 -3371.48286 0.00014 -0.00001 -1297.54543 n-local -849.74574 -851.65834 -852.11720 -0.00031 0.00016 3.44421 augment 214.47805 210.13230 216.46704 -0.00014 -0.00008 -10.07366 Kinetic 6153.68158 6088.50019 6187.21234 -0.00130 0.00002 -153.91450 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.91832 -7.78462 -8.10305 0.00000 0.00000 0.22840 ------------------------------------------------------------------------------------- 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9.88454 3.20492 8.99912 0.073140 -0.069452 -0.123713 2.95578 0.37802 21.02924 0.073140 0.069452 -0.123713 1.32269 0.37802 14.94728 -0.073140 0.069452 0.123713 2.23728 0.68569 3.26705 -0.014380 0.048748 -0.137515 5.87281 0.68569 8.69476 0.014380 0.048748 0.137515 8.96995 2.89726 20.67935 0.014380 -0.048748 0.137515 5.33442 2.89726 15.25164 -0.014380 -0.048748 -0.137515 9.27563 3.15030 3.99059 0.004848 0.006929 -0.157470 8.86036 3.15030 7.92569 -0.004848 0.006929 0.157470 1.93160 0.43264 19.95581 -0.004848 -0.006929 0.157470 2.34687 0.43264 16.02071 0.004848 -0.006929 -0.157470 8.88503 3.51974 1.59061 -0.028333 -0.013667 0.137144 9.25096 3.51974 10.32567 0.028333 -0.013667 -0.137144 2.32220 0.06320 22.35579 0.028333 0.013667 -0.137144 1.95627 0.06320 13.62073 -0.028333 0.013667 0.137144 7.55427 1.88711 2.80251 0.061120 0.002281 -0.040636 10.58172 1.88711 9.11377 -0.061120 0.002281 0.040636 3.65296 1.69584 21.14389 -0.061120 -0.002281 0.040636 0.62551 1.69584 14.83263 0.061120 -0.002281 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-0.002768 0.080237 -0.122409 5.87313 1.82618 18.73748 0.002768 0.080237 0.122409 12.90196 3.15928 4.27072 -0.025531 0.005616 -0.107444 5.23403 3.15928 7.64556 0.025531 0.005616 0.107444 -1.69473 0.42367 19.67568 0.025531 -0.005616 0.107444 5.97320 0.42367 16.30084 -0.025531 -0.005616 -0.107444 1.26332 1.31961 1.90408 -0.065508 0.123521 0.023238 6.84677 1.31961 10.05773 0.065508 0.123521 -0.023238 -0.08199 2.26333 22.08785 0.065508 -0.123521 -0.023238 4.36046 2.26333 13.88867 -0.065508 -0.123521 0.023238 10.14716 2.31228 1.28943 0.068124 -0.044068 0.059466 7.98883 2.31228 10.62685 -0.068124 -0.044068 -0.059466 1.06007 1.27066 22.65697 -0.068124 0.044068 -0.059466 3.21840 1.27066 13.31955 0.068124 0.044068 0.059466 4.62720 1.49157 1.58087 0.061379 0.064891 0.016149 3.48289 1.49157 10.38095 -0.061379 0.064891 -0.016149 6.58003 2.09137 22.36553 -0.061379 -0.064891 -0.016149 7.72434 2.09137 13.56545 0.061379 -0.064891 0.016149 5.93696 2.20257 2.14417 -0.027793 -0.115652 0.007841 2.17313 2.20257 9.81764 0.027793 -0.115652 -0.007841 5.27027 1.38037 21.80223 0.027793 0.115652 -0.007841 9.03410 1.38037 14.12876 -0.027793 0.115652 0.007841 7.80172 0.98472 1.19924 -0.045395 0.035379 0.105142 0.30837 0.98472 10.76258 0.045395 0.035379 -0.105142 3.40551 2.59822 22.74716 0.045395 -0.035379 -0.105142 10.89886 2.59822 13.18382 -0.045395 -0.035379 0.105142 7.30776 0.21872 -0.11937 0.024988 0.026942 0.043021 0.80233 0.21872 12.08119 -0.024988 0.026942 -0.043021 7.73109 3.36422 0.05107 -0.024988 -0.026942 -0.043021 10.40490 3.36422 11.86521 0.024988 -0.026942 0.043021 7.14617 0.71334 7.36629 -0.034303 0.039873 -0.015352 0.96392 0.71334 4.59553 0.034303 0.039873 0.015352 4.06106 2.86961 16.58011 0.034303 -0.039873 0.015352 10.24331 2.86961 19.35087 -0.034303 -0.039873 -0.015352 8.21227 1.84029 7.13599 -0.092878 0.056860 -0.045406 9.92372 1.84029 4.78029 0.092878 0.056860 0.045406 2.99496 1.74265 16.81041 0.092878 -0.056860 0.045406 1.28351 1.74265 19.16611 -0.092878 -0.056860 -0.045406 3.12349 0.94977 7.21483 -0.116703 0.062547 -0.050748 4.98660 0.94977 4.74699 0.116703 0.062547 0.050748 8.08374 2.63317 16.73157 0.116703 -0.062547 0.050748 6.22063 2.63317 19.19941 -0.116703 -0.062547 -0.050748 1.88089 1.56177 6.39932 -0.038505 -0.075180 -0.081471 6.22920 1.56177 5.56250 0.038505 -0.075180 0.081471 -0.69956 2.02118 17.59262 0.038505 0.075180 0.081471 4.97803 2.02118 18.38390 -0.038505 0.075180 -0.081471 2.74132 2.33599 3.79196 -0.004405 -0.010317 -0.014523 5.36877 2.33599 8.16985 0.004405 -0.010317 0.014523 -1.55999 1.24696 20.19997 0.004405 0.010317 0.014523 5.83846 1.24696 15.77655 -0.004405 0.010317 -0.014523 7.81407 0.35787 3.69956 -0.000310 0.057587 -0.048929 0.29602 0.35787 8.26226 0.000310 0.057587 0.048929 3.39316 3.22508 20.24684 0.000310 -0.057587 0.048929 10.91121 3.22508 15.68414 -0.000310 -0.057587 -0.048929 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5433027207 eV energy without entropy= -511.5433027207 energy(sigma->0) = -511.54330272 d Force = 0.3408350E-02[ 0.248E-03, 0.657E-02] d Energy = 0.3356720E-02 0.516E-04 d Force = 0.6199709E+01[ 0.618E+01, 0.622E+01] d Ewald = 0.7791839E+01-0.159E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1292222E-01 (-0.6553327E-01) number of electron 319.9999999 magnetization augmentation part 24.4946297 magnetization free energy = -0.505787944336E+03 energy without entropy= -0.505787944336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.6366518E-03 (-0.1190541E-02) number of electron 319.9999999 magnetization augmentation part 24.5002930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0058 1.0058 free energy = -0.505788580988E+03 energy without entropy= -0.505788580988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1306448E-03 (-0.5240306E-04) number of electron 319.9999999 magnetization augmentation part 24.5026407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 1.1590 1.4944 free energy = -0.505788450343E+03 energy without entropy= -0.505788450343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3181581E-04 (-0.1480918E-04) number of electron 319.9999999 magnetization augmentation part 24.5026407 magnetization free energy = -0.505788418527E+03 energy without entropy= -0.505788418527E+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 -38.9496 2 -38.9496 3 -39.2604 4 -39.2604 5 -95.7485 6 -95.7485 7 -95.7485 8 -95.7485 9 -75.4124 10 -75.4124 11 -75.4124 12 -75.4124 13 -75.3559 14 -75.3559 15 -75.3559 16 -75.3559 17 -75.3704 18 -75.3704 19 -75.3704 20 -75.3704 21 -75.3807 22 -75.3807 23 -75.3807 24 -75.3807 25 -75.3402 26 -75.3402 27 -75.3402 28 -75.3402 29 -75.1573 30 -75.1573 31 -75.1573 32 -75.1573 33 -75.4369 34 -75.4369 35 -75.4369 36 -75.4369 37 -75.7125 38 -75.7125 39 -75.7125 40 -75.7125 41 -75.4132 42 -75.4132 43 -75.4132 44 -75.4132 45 -75.4992 46 -75.4992 47 -75.4992 48 -75.4992 49 -38.9090 50 -38.9090 51 -38.9090 52 -38.9090 53 -38.8702 54 -38.8702 55 -38.8702 56 -38.8702 57 -38.6211 58 -38.6211 59 -38.6211 60 -38.6211 61 -38.7925 62 -38.7925 63 -38.7925 64 -38.7925 65 -39.0803 66 -39.0803 67 -39.0803 68 -39.0803 69 -39.0510 70 -39.0510 71 -39.0510 72 -39.0510 73 -39.1820 74 -39.1820 75 -39.1820 76 -39.1820 77 -38.9079 78 -38.9079 79 -38.9079 80 -38.9079 81 -38.7747 82 -38.7747 83 -38.7747 84 -38.7747 85 -39.0240 86 -39.0240 87 -39.0240 88 -39.0240 89 -39.0304 90 -39.0304 91 -39.0304 92 -39.0304 93 -39.0135 94 -39.0135 95 -39.0135 96 -39.0135 E-fermi : -1.2186 XC(G=0): -8.3126 alpha+bet : -6.7575 Fermi energy: -1.2186331714 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1096 2.00000 2 -24.1084 2.00000 3 -24.1073 2.00000 4 -24.1062 2.00000 5 -20.6200 2.00000 6 -20.6107 2.00000 7 -20.4446 2.00000 8 -20.3878 2.00000 9 -20.3629 2.00000 10 -20.3116 2.00000 11 -20.2178 2.00000 12 -20.2106 2.00000 13 -20.1933 2.00000 14 -20.1744 2.00000 15 -20.1687 2.00000 16 -20.1526 2.00000 17 -20.0993 2.00000 18 -20.0909 2.00000 19 -20.0869 2.00000 20 -20.0626 2.00000 21 -20.0441 2.00000 22 -20.0177 2.00000 23 -20.0045 2.00000 24 -20.0031 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-3.1044 2.00000 128 -3.1033 2.00000 129 -2.8906 2.00000 130 -2.8882 2.00000 131 -2.4611 2.00000 132 -2.4591 2.00000 133 -2.4383 2.00000 134 -2.4297 2.00000 135 -2.4264 2.00000 136 -2.4250 2.00000 137 -2.3139 2.00000 138 -2.2622 2.00000 139 -2.2306 2.00000 140 -2.2164 2.00000 141 -2.2094 2.00000 142 -2.1397 2.00000 143 -2.1231 2.00000 144 -2.0702 2.00000 145 -1.9148 2.00000 146 -1.9007 2.00000 147 -1.8692 2.00000 148 -1.8293 2.00000 149 -1.7795 2.00000 150 -1.7748 2.00000 151 -1.7718 2.00000 152 -1.7576 2.00000 153 -1.7500 2.00000 154 -1.7494 2.00000 155 -1.7460 2.00000 156 -1.7315 2.00000 157 -1.7115 2.00000 158 -1.6576 2.00000 159 -1.5912 2.00000 160 -1.5687 2.00000 161 3.8147 0.00000 162 4.2559 0.00000 163 4.2827 0.00000 164 5.1347 0.00000 165 5.6669 0.00000 166 6.3348 0.00000 167 6.7636 0.00000 168 6.8039 0.00000 169 6.8575 0.00000 170 7.0032 0.00000 171 7.0468 0.00000 172 7.1404 0.00000 173 7.1594 0.00000 174 7.1687 0.00000 175 7.2541 0.00000 176 7.2588 0.00000 177 7.3573 0.00000 178 7.4230 0.00000 179 7.5438 0.00000 180 7.7343 0.00000 181 7.7362 0.00000 182 7.8512 0.00000 183 7.8996 0.00000 184 7.9486 0.00000 185 8.0865 0.00000 186 8.0877 0.00000 187 8.1654 0.00000 188 8.2818 0.00000 189 8.4125 0.00000 190 8.4557 0.00000 191 8.5238 0.00000 192 8.5873 0.00000 193 8.6079 0.00000 194 8.6563 0.00000 195 8.9164 0.00000 196 8.9186 0.00000 197 8.9490 0.00000 198 9.0866 0.00000 199 9.1066 0.00000 200 9.1126 0.00000 201 9.1341 0.00000 202 9.2706 0.00000 203 9.2984 0.00000 204 9.4490 0.00000 205 9.4827 0.00000 206 9.5204 0.00000 207 9.5551 0.00000 208 9.6016 0.00000 209 9.7083 0.00000 210 9.7106 0.00000 211 9.7173 0.00000 212 9.7406 0.00000 213 10.1033 0.00000 214 10.1404 0.00000 215 10.2305 0.00000 216 10.2497 0.00000 217 10.2697 0.00000 218 10.3750 0.00000 219 10.3844 0.00000 220 10.5044 0.00000 221 10.5352 0.00000 222 10.5640 0.00000 223 10.6227 0.00000 224 10.7075 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1042 2.00000 2 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-0.066115 0.071381 -0.70017 2.02287 17.59003 0.016049 0.066115 0.071381 4.97545 2.02287 18.37816 -0.016049 0.066115 -0.071381 2.74049 2.33560 3.78977 -0.003001 0.003272 -0.016088 5.36756 2.33560 8.16880 0.003001 0.003272 0.016088 -1.56104 1.24754 20.19673 0.003001 -0.003272 0.016088 5.83633 1.24754 15.77146 -0.003001 -0.003272 -0.016088 7.81281 0.35877 3.69698 -0.002631 0.049133 -0.053517 0.29524 0.35877 8.26159 0.002631 0.049133 0.053517 3.39107 3.22438 20.24328 0.002631 -0.049133 0.053517 10.90864 3.22438 15.67867 -0.002631 -0.049133 -0.053517 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5579132256 eV energy without entropy= -511.5579132256 energy(sigma->0) = -511.55791323 d Force = 0.1429074E-01[ 0.128E-01, 0.158E-01] d Energy = 0.1461050E-01-0.320E-03 d Force = 0.3951999E+00[ 0.397E+00, 0.394E+00] d Ewald = 0.1449086E+01-0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014611 1 .order -0.014524 -0.016043 -0.013005 (g-gl).g = 0.657E-01 g.g = 0.708E-01 gl.gl = 0.217E+00 g(Force) = 0.696E-01 g(Stress)= 0.124E-02 ortho = 0.269E-02 gamma = 0.30322 trial = 0.22396 opt step = 0.89585 (harmonic = 1.18257) maximal distance =0.00944110 next E = -511.585659 (d E = -0.04236) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1814311E-01 (-0.5894860E+00) number of electron 319.9999997 magnetization augmentation part 24.4851430 magnetization free energy = -0.505806593452E+03 energy without entropy= -0.505806593452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.5393557E-02 (-0.1066332E-01) number of electron 319.9999997 magnetization augmentation part 24.5028055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 1.0103 free energy = -0.505811987009E+03 energy without entropy= -0.505811987009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1179842E-02 (-0.4732290E-03) number of electron 319.9999997 magnetization augmentation part 24.5092293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 1.1640 1.4976 free energy = -0.505810807167E+03 energy without entropy= -0.505810807167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3065394E-03 (-0.1470681E-03) number of electron 319.9999997 magnetization augmentation part 24.5079699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.0795 0.9505 0.9505 free energy = -0.505810500627E+03 energy without entropy= -0.505810500627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.3523307E-04 (-0.1949485E-04) number of electron 319.9999997 magnetization augmentation part 24.5079699 magnetization free energy = -0.505810465394E+03 energy without entropy= -0.505810465394E+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 -38.9514 2 -38.9514 3 -39.2772 4 -39.2772 5 -95.7469 6 -95.7469 7 -95.7469 8 -95.7469 9 -75.4267 10 -75.4267 11 -75.4267 12 -75.4267 13 -75.3598 14 -75.3598 15 -75.3598 16 -75.3598 17 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-0.00000 -0.00000 -0.000000 -0.000000 0.000000 -1.91810 -0.00000 11.99718 -0.000000 -0.000000 -0.000000 4.05096 3.15513 5.97442 0.000000 0.064924 0.000000 7.14288 0.42861 17.94742 -0.000000 -0.064924 -0.000000 8.24125 3.20417 2.91608 0.051398 -0.000271 -0.054623 9.88071 3.20417 8.98440 -0.051398 -0.000271 0.054623 2.95259 0.37957 21.00576 -0.051398 0.000271 0.054623 1.31313 0.37957 14.93744 0.051398 0.000271 -0.054623 2.23324 0.69122 3.25629 -0.023868 -0.072391 -0.008551 5.86869 0.69122 8.69254 0.023868 -0.072391 0.008551 8.96060 2.89252 20.66555 0.023868 0.072391 0.008551 5.32515 2.89252 15.22929 -0.023868 0.072391 -0.008551 9.27272 3.15038 3.98072 -0.059107 -0.002759 -0.026959 8.84924 3.15038 7.91977 0.059107 -0.002759 0.026959 1.92112 0.43337 19.94112 0.059107 0.002759 0.026959 2.34460 0.43337 16.00207 -0.059107 0.002759 -0.026959 8.87832 3.52070 1.59424 0.000815 -0.012226 0.006982 9.24363 3.52070 10.30624 -0.000815 -0.012226 -0.006982 2.31552 0.06305 22.32760 -0.000815 0.012226 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-0.062132 10.22913 2.86572 19.33281 -0.077182 0.010290 0.062132 8.19975 1.84387 7.12664 -0.028326 0.119131 0.005792 9.92220 1.84387 4.77384 0.028326 0.119131 -0.005792 2.99409 1.73987 16.79520 0.028326 -0.119131 -0.005792 1.27163 1.73987 19.14800 -0.028326 -0.119131 0.005792 3.11415 0.94821 7.20946 -0.081130 0.037442 -0.027647 4.98778 0.94821 4.73937 0.081130 0.037442 0.027647 8.07969 2.63553 16.71238 0.081130 -0.037442 0.027647 6.20606 2.63553 19.18247 -0.081130 -0.037442 -0.027647 1.87581 1.55581 6.38791 0.054288 -0.038260 -0.038170 6.22612 1.55581 5.56092 -0.054288 -0.038260 0.038170 -0.70200 2.02794 17.58228 -0.054288 0.038260 0.038170 4.96772 2.02794 18.36092 0.054288 0.038260 -0.038170 2.73802 2.33446 3.78319 0.001157 0.043873 -0.023004 5.36390 2.33446 8.16565 -0.001157 0.043873 0.023004 -1.56421 1.24929 20.18700 -0.001157 -0.043873 0.023004 5.82993 1.24929 15.75619 0.001157 -0.043873 -0.023004 7.80904 0.36145 3.68927 -0.009814 0.023922 -0.069055 0.29288 0.36145 8.25957 0.009814 0.023922 0.069055 3.38480 3.22229 20.23257 0.009814 -0.023922 0.069055 10.90095 3.22229 15.66227 -0.009814 -0.023922 -0.069055 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5836303507 eV energy without entropy= -511.5836303507 energy(sigma->0) = -511.58363035 d Force = 0.2558556E-01[ 0.127E-01, 0.385E-01] d Energy = 0.2571713E-01-0.132E-03 d Force = 0.1208085E+01[ 0.122E+01, 0.119E+01] d Ewald = 0.4375921E+01-0.317E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1066345E-03 (-0.1204713E+00) number of electron 319.9999997 magnetization augmentation part 24.5003198 magnetization free energy = -0.505810607262E+03 energy without entropy= -0.505810607262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1190466E-02 (-0.2193511E-02) number of electron 319.9999997 magnetization augmentation part 24.5079278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0321 1.0321 free energy = -0.505811797727E+03 energy without entropy= -0.505811797727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2563109E-03 (-0.9030639E-04) number of electron 319.9999997 magnetization augmentation part 24.5110851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 1.1138 1.5920 free energy = -0.505811541416E+03 energy without entropy= -0.505811541416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.6850150E-04 (-0.2848875E-04) number of electron 319.9999997 magnetization augmentation part 24.5110851 magnetization free energy = -0.505811472915E+03 energy without entropy= -0.505811472915E+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 -38.9493 2 -38.9493 3 -39.2873 4 -39.2873 5 -95.7457 6 -95.7457 7 -95.7457 8 -95.7457 9 -75.4303 10 -75.4303 11 -75.4303 12 -75.4303 13 -75.3611 14 -75.3611 15 -75.3611 16 -75.3611 17 -75.3110 18 -75.3110 19 -75.3110 20 -75.3110 21 -75.4046 22 -75.4046 23 -75.4046 24 -75.4046 25 -75.3197 26 -75.3197 27 -75.3197 28 -75.3197 29 -75.1407 30 -75.1407 31 -75.1407 32 -75.1407 33 -75.3951 34 -75.3951 35 -75.3951 36 -75.3951 37 -75.7484 38 -75.7484 39 -75.7484 40 -75.7484 41 -75.4078 42 -75.4078 43 -75.4078 44 -75.4078 45 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5863432510 eV energy without entropy= -511.5863432510 energy(sigma->0) = -511.58634325 d Force = 0.2983750E-02[ 0.222E-03, 0.575E-02] d Energy = 0.2712900E-02 0.271E-03 d Force = 0.5545150E+00[ 0.558E+00, 0.551E+00] d Ewald = 0.1990857E+01-0.144E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1179526E-01 (-0.1656041E+00) number of electron 319.9999997 magnetization augmentation part 24.5071479 magnetization free energy = -0.505823336674E+03 energy without entropy= -0.505823336674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2952299E-02 (-0.3486484E-02) number of electron 319.9999997 magnetization augmentation part 24.5079537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0485 1.0485 free energy = -0.505826288973E+03 energy without entropy= -0.505826288973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3885924E-03 (-0.7753329E-04) number of electron 319.9999997 magnetization augmentation part 24.5106191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 1.0312 1.8595 free energy = -0.505825900381E+03 energy without entropy= -0.505825900381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.7606639E-04 (-0.4488724E-04) number of electron 319.9999997 magnetization augmentation part 24.5106191 magnetization free energy = -0.505825824314E+03 energy without entropy= -0.505825824314E+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 -38.9624 2 -38.9624 3 -39.2921 4 -39.2921 5 -95.7447 6 -95.7447 7 -95.7447 8 -95.7447 9 -75.4305 10 -75.4305 11 -75.4305 12 -75.4305 13 -75.3627 14 -75.3627 15 -75.3627 16 -75.3627 17 -75.3156 18 -75.3156 19 -75.3156 20 -75.3156 21 -75.4009 22 -75.4009 23 -75.4009 24 -75.4009 25 -75.3238 26 -75.3238 27 -75.3238 28 -75.3238 29 -75.1457 30 -75.1457 31 -75.1457 32 -75.1457 33 -75.3902 34 -75.3902 35 -75.3902 36 -75.3902 37 -75.7424 38 -75.7424 39 -75.7424 40 -75.7424 41 -75.4075 42 -75.4075 43 -75.4075 44 -75.4075 45 -75.4787 46 -75.4787 47 -75.4787 48 -75.4787 49 -38.8884 50 -38.8884 51 -38.8884 52 -38.8884 53 -38.8709 54 -38.8709 55 -38.8709 56 -38.8709 57 -38.6220 58 -38.6220 59 -38.6220 60 -38.6220 61 -38.7883 62 -38.7883 63 -38.7883 64 -38.7883 65 -39.0261 66 -39.0261 67 -39.0261 68 -39.0261 69 -39.0052 70 -39.0052 71 -39.0052 72 -39.0052 73 -39.1983 74 -39.1983 75 -39.1983 76 -39.1983 77 -38.9289 78 -38.9289 79 -38.9289 80 -38.9289 81 -38.7954 82 -38.7954 83 -38.7954 84 -38.7954 85 -39.0201 86 -39.0201 87 -39.0201 88 -39.0201 89 -39.0185 90 -39.0185 91 -39.0185 92 -39.0185 93 -38.9765 94 -38.9765 95 -38.9765 96 -38.9765 E-fermi : -1.2856 XC(G=0): -8.3193 alpha+bet : -6.7672 Fermi energy: -1.2856417979 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1270 2.00000 2 -24.1258 2.00000 3 -24.1248 2.00000 4 -24.1236 2.00000 5 -20.6328 2.00000 6 -20.6253 2.00000 7 -20.4481 2.00000 8 -20.4128 2.00000 9 -20.3389 2.00000 10 -20.3116 2.00000 11 -20.2033 2.00000 12 -20.1991 2.00000 13 -20.1742 2.00000 14 -20.1722 2.00000 15 -20.1555 2.00000 16 -20.1537 2.00000 17 -20.0996 2.00000 18 -20.0960 2.00000 19 -20.0865 2.00000 20 -20.0550 2.00000 21 -20.0486 2.00000 22 -20.0255 2.00000 23 -19.9995 2.00000 24 -19.9856 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-0.70448 2.03301 17.58050 -0.001574 0.040610 0.051376 4.96266 2.03301 18.35041 0.001574 0.040610 -0.051376 2.73593 2.33464 3.77805 0.001895 0.046969 -0.041415 5.36072 2.33464 8.16563 -0.001895 0.046969 0.041415 -1.56645 1.24997 20.18422 -0.001895 -0.046969 0.041415 5.82464 1.24997 15.74669 0.001895 -0.046969 -0.041415 7.80542 0.36407 3.68245 -0.008840 -0.035410 -0.042269 0.29123 0.36407 8.26123 0.008840 -0.035410 0.042269 3.37994 3.22053 20.22987 0.008840 0.035410 0.042269 10.89413 3.22053 15.65109 -0.008840 0.035410 -0.042269 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5987149287 eV energy without entropy= -511.5987149287 energy(sigma->0) = -511.59871493 d Force = 0.1190737E-01[ 0.487E-02, 0.189E-01] d Energy = 0.1237168E-01-0.464E-03 d Force =-0.4934917E+00[-0.521E+00,-0.466E+00] d Ewald =-0.2696183E+00-0.224E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012372 1 .order -0.011986 -0.019013 -0.004959 (g-gl).g = 0.621E-01 g.g = 0.582E-01 gl.gl = 0.708E-01 g(Force) = 0.567E-01 g(Stress)= 0.151E-02 ortho =-0.752E-03 gamma = 0.87661 trial = 0.33052 opt step = 0.44715 (harmonic = 0.44715) maximal distance =0.00573916 next E = -511.599204 (d E = -0.01286) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1385885E-02 (-0.2072756E-01) number of electron 319.9999997 magnetization augmentation part 24.5096244 magnetization free energy = -0.505827286265E+03 energy without entropy= -0.505827286265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3771642E-03 (-0.4386003E-03) number of electron 319.9999997 magnetization augmentation part 24.5097654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 1.0602 free energy = -0.505827663429E+03 energy without entropy= -0.505827663429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.4743896E-04 (-0.9631455E-05) number of electron 319.9999997 magnetization augmentation part 24.5097654 magnetization free energy = -0.505827615990E+03 energy without entropy= -0.505827615990E+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 -38.9674 2 -38.9674 3 -39.2920 4 -39.2920 5 -95.7457 6 -95.7457 7 -95.7457 8 -95.7457 9 -75.4312 10 -75.4312 11 -75.4312 12 -75.4312 13 -75.3624 14 -75.3624 15 -75.3624 16 -75.3624 17 -75.3181 18 -75.3181 19 -75.3181 20 -75.3181 21 -75.4011 22 -75.4011 23 -75.4011 24 -75.4011 25 -75.3268 26 -75.3268 27 -75.3268 28 -75.3268 29 -75.1484 30 -75.1484 31 -75.1484 32 -75.1484 33 -75.3862 34 -75.3862 35 -75.3862 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----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5998169497 eV energy without entropy= -511.5998169497 energy(sigma->0) = -511.59981695 d Force = 0.9706088E-03[ 0.222E-03, 0.172E-02] d Energy = 0.1102021E-02-0.131E-03 d Force =-0.1870313E+00[-0.190E+00,-0.184E+00] d Ewald =-0.1077480E+00-0.793E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1275080E-01 (-0.9649866E-01) number of electron 319.9999996 magnetization augmentation part 24.5136556 magnetization free energy = -0.505840414228E+03 energy without entropy= -0.505840414228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1038993E-02 (-0.1787512E-02) number of electron 319.9999996 magnetization augmentation part 24.5081288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0113 1.0113 free energy = -0.505841453221E+03 energy without entropy= -0.505841453221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1967509E-03 (-0.4760986E-04) number of electron 319.9999996 magnetization augmentation part 24.5082660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 1.1121 1.7595 free energy = -0.505841256470E+03 energy without entropy= -0.505841256470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5437959E-04 (-0.2796015E-04) number of electron 319.9999996 magnetization augmentation part 24.5082660 magnetization free energy = -0.505841202090E+03 energy without entropy= -0.505841202090E+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 -38.9834 2 -38.9834 3 -39.2966 4 -39.2966 5 -95.7457 6 -95.7457 7 -95.7457 8 -95.7457 9 -75.4278 10 -75.4278 11 -75.4278 12 -75.4278 13 -75.3593 14 -75.3593 15 -75.3593 16 -75.3593 17 -75.3252 18 -75.3252 19 -75.3252 20 -75.3252 21 -75.4024 22 -75.4024 23 -75.4024 24 -75.4024 25 -75.3301 26 -75.3301 27 -75.3301 28 -75.3301 29 -75.1517 30 -75.1517 31 -75.1517 32 -75.1517 33 -75.3908 34 -75.3908 35 -75.3908 36 -75.3908 37 -75.7381 38 -75.7381 39 -75.7381 40 -75.7381 41 -75.4062 42 -75.4062 43 -75.4062 44 -75.4062 45 -75.4766 46 -75.4766 47 -75.4766 48 -75.4766 49 -38.8956 50 -38.8956 51 -38.8956 52 -38.8956 53 -38.8759 54 -38.8759 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-.464E+02 0.418E+02 -.550E+00 0.642E+01 -.460E+01 0.446E-03 -.152E-03 0.186E-02 0.569E+01 0.401E+02 0.372E+02 -.626E+01 -.464E+02 -.418E+02 0.550E+00 0.642E+01 0.460E+01 -.446E-03 -.152E-03 -.186E-02 ----------------------------------------------------------------------------------------------- -.132E-10 0.333E-10 0.782E-12 0.533E-14 0.497E-13 0.448E-12 0.533E-14 -.151E-13 0.000E+00 -.251E-11 -.178E-11 0.729E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.91994 -0.00000 11.99652 0.000000 0.000000 0.000000 4.04690 3.16499 5.97282 -0.000000 -0.055095 -0.000000 7.13384 0.42045 17.94390 0.000000 0.055095 -0.000000 8.23432 3.20502 2.91285 0.027069 0.016685 -0.014326 9.87323 3.20502 8.98190 -0.027069 0.016685 0.014326 2.94642 0.38042 21.00386 -0.027069 -0.016685 0.014326 1.30751 0.38042 14.93481 0.027069 -0.016685 -0.014326 2.22818 0.69113 3.25070 -0.010543 -0.085745 0.038015 5.86562 0.69113 8.69494 0.010543 -0.085745 -0.038015 8.95255 2.89431 20.66602 0.010543 0.085745 -0.038015 5.31512 2.89431 15.22178 -0.010543 0.085745 0.038015 9.26602 3.15111 3.97613 -0.037243 0.011849 0.034298 8.84152 3.15111 7.91862 0.037243 0.011849 -0.034298 1.91471 0.43433 19.94058 0.037243 -0.011849 -0.034298 2.33922 0.43433 15.99810 -0.037243 -0.011849 0.034298 8.87251 3.52240 1.59532 0.032152 0.002760 -0.103625 9.23503 3.52240 10.29943 -0.032152 0.002760 0.103625 2.30822 0.06304 22.32140 -0.032152 -0.002760 0.103625 1.94571 0.06304 13.61728 0.032152 -0.002760 -0.103625 7.54659 1.88347 2.79162 -0.020366 0.029407 0.040190 10.56096 1.88347 9.10313 0.020366 0.029407 -0.040190 3.63415 1.70197 21.12510 0.020366 -0.029407 -0.040190 0.61978 1.70197 14.81358 -0.020366 -0.029407 0.040190 10.74473 1.57448 1.05593 0.003258 0.008825 0.019419 7.36282 1.57448 10.83882 -0.003258 0.008825 -0.019419 0.43601 2.01096 22.86078 -0.003258 -0.008825 -0.019419 3.81792 2.01096 13.07789 0.003258 -0.008825 0.019419 5.10909 2.35238 1.62215 -0.028084 0.016237 0.005818 2.98471 2.35238 10.32349 0.028084 0.016237 -0.005818 6.07165 1.23306 22.29457 0.028084 -0.016237 -0.005818 8.19602 1.23306 13.59322 -0.028084 -0.016237 0.005818 8.04526 0.37873 0.47657 -0.034045 0.023656 -0.033387 0.04854 0.37873 11.46906 0.034045 0.023656 0.033387 -1.87140 -0.37873 23.46558 0.034045 -0.023656 0.033387 6.12533 -0.37873 12.47309 -0.034045 -0.023656 -0.033387 7.74511 1.07501 6.67322 0.003152 0.007372 0.108969 10.36243 1.07501 5.22153 -0.003152 0.007372 -0.108969 3.43563 2.51043 17.24349 -0.003152 -0.007372 -0.108969 0.81830 2.51043 18.69518 0.003152 -0.007372 0.108969 2.75812 1.75599 6.75284 -0.000568 0.040858 0.002404 5.33569 1.75599 5.19280 0.000568 0.040858 -0.002404 8.42262 1.82945 17.16388 0.000568 -0.040858 -0.002404 5.84505 1.82945 18.72392 -0.000568 -0.040858 0.002404 12.87725 3.16347 4.24575 0.005505 0.018490 -0.011206 5.23029 3.16347 7.64900 -0.005505 0.018490 0.011206 -1.69652 0.42197 19.67097 -0.005505 -0.018490 0.011206 5.95045 0.42197 16.26771 0.005505 -0.018490 -0.011206 1.25499 1.33683 1.90867 0.014947 0.011518 -0.007879 6.83881 1.33683 10.03697 -0.014947 0.011518 0.007879 -0.08800 2.24861 22.05893 -0.014947 -0.011518 0.007879 4.34193 2.24861 13.87974 0.014947 -0.011518 -0.007879 10.13523 2.31361 1.29276 -0.043653 0.042556 -0.015469 7.97231 2.31361 10.60200 0.043653 0.042556 0.015469 1.04551 1.27183 22.62396 0.043653 -0.042556 0.015469 3.20842 1.27183 13.31472 -0.043653 -0.042556 -0.015469 4.62153 1.49328 1.57927 -0.049411 -0.013670 -0.015687 3.47227 1.49328 10.36637 0.049411 -0.013670 0.015687 6.55921 2.09216 22.33745 0.049411 0.013670 0.015687 7.70846 2.09216 13.55035 -0.049411 0.013670 -0.015687 5.92716 2.18365 2.14217 0.032148 -0.033814 0.021487 2.16664 2.18365 9.80346 -0.032148 -0.033814 -0.021487 5.25358 1.40179 21.77454 -0.032148 0.033814 -0.021487 9.01409 1.40179 14.11325 0.032148 0.033814 0.021487 7.78001 0.98445 1.20385 -0.020164 -0.035780 -0.023452 0.31379 0.98445 10.74178 0.020164 -0.035780 0.023452 3.40072 2.60099 22.71286 0.020164 0.035780 0.023452 10.86695 2.60099 13.17493 -0.020164 0.035780 -0.023452 7.28530 0.22480 -0.12586 -0.007767 0.037628 0.030651 0.80850 0.22480 12.07150 0.007767 0.037628 -0.030651 7.73531 3.36064 0.04953 0.007767 -0.037628 -0.030651 10.37224 3.36064 11.84522 -0.007767 -0.037628 0.030651 7.12558 0.72191 7.36175 0.016988 0.002684 -0.021391 0.96823 0.72191 4.58389 -0.016988 0.002684 0.021391 4.05516 2.86353 16.55496 -0.016988 -0.002684 0.021391 10.21251 2.86353 19.33283 0.016988 -0.002684 -0.021391 8.18638 1.85219 7.12311 -0.049763 -0.015269 -0.055903 9.92116 1.85219 4.77164 0.049763 -0.015269 0.055903 2.99436 1.73325 16.79360 0.049763 0.015269 0.055903 1.25957 1.73325 19.14507 -0.049763 0.015269 -0.055903 3.10226 0.94788 7.20923 -0.040318 0.003883 0.001453 4.99154 0.94788 4.73641 0.040318 0.003883 -0.001453 8.07847 2.63756 16.70749 0.040318 -0.003883 -0.001453 6.18920 2.63756 19.18030 -0.040318 -0.003883 0.001453 1.87308 1.54901 6.38020 -0.033807 -0.038887 -0.061284 6.22072 1.54901 5.56543 0.033807 -0.038887 0.061284 -0.70609 2.03643 17.58740 0.033807 0.038887 0.061284 4.96002 2.03643 18.35128 -0.033807 0.038887 -0.061284 2.73488 2.33617 3.77616 0.004769 0.052538 -0.032917 5.35892 2.33617 8.16947 -0.004769 0.052538 0.032917 -1.56789 1.24927 20.19144 -0.004769 -0.052538 0.032917 5.82182 1.24927 15.74724 0.004769 -0.052538 -0.032917 7.80327 0.36445 3.67960 -0.004903 -0.035353 -0.032428 0.29054 0.36445 8.26603 0.004903 -0.035353 0.032428 3.37747 3.22099 20.23711 0.004903 0.035353 0.032428 10.89020 3.22099 15.65068 -0.004903 0.035353 -0.032428 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6093679755 eV energy without entropy= -511.6093679755 energy(sigma->0) = -511.60936798 d Force = 0.9023605E-02[ 0.698E-02, 0.111E-01] d Energy = 0.9551026E-02-0.527E-03 d Force = 0.2022816E+00[ 0.208E+00, 0.196E+00] d Ewald =-0.8595024E+00 0.106E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009551 1 .order -0.009393 -0.011526 -0.007261 (g-gl).g = 0.286E-01 g.g = 0.315E-01 gl.gl = 0.582E-01 g(Force) = 0.303E-01 g(Stress)= 0.113E-02 ortho = 0.224E-02 gamma = 0.49220 trial = 0.35385 opt step = 0.95621 (harmonic = 0.95621) maximal distance =0.00737403 next E = -511.615391 (d E = -0.01557) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1148753E-01 (-0.2809594E+00) number of electron 319.9999995 magnetization augmentation part 24.5134003 magnetization free energy = -0.505852744003E+03 energy without entropy= -0.505852744003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3126439E-02 (-0.5238667E-02) number of electron 319.9999995 magnetization augmentation part 24.5042925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0240 1.0240 free energy = -0.505855870442E+03 energy without entropy= -0.505855870442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.5656643E-03 (-0.1395307E-03) number of electron 319.9999995 magnetization augmentation part 24.5044938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 1.0944 1.7803 free energy = -0.505855304778E+03 energy without entropy= -0.505855304778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1460540E-03 (-0.8149880E-04) number of electron 319.9999995 magnetization augmentation part 24.5064441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.1425 0.9636 0.9636 free energy = -0.505855158723E+03 energy without entropy= -0.505855158723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2566900E-05 (-0.1082764E-04) number of electron 319.9999995 magnetization augmentation part 24.5064441 magnetization free energy = -0.505855156157E+03 energy without entropy= -0.505855156157E+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 -39.0086 2 -39.0086 3 -39.3047 4 -39.3047 5 -95.7468 6 -95.7468 7 -95.7468 8 -95.7468 9 -75.4184 10 -75.4184 11 -75.4184 12 -75.4184 13 -75.3506 14 -75.3506 15 -75.3506 16 -75.3506 17 -75.3462 18 -75.3462 19 -75.3462 20 -75.3462 21 -75.4038 22 -75.4038 23 -75.4038 24 -75.4038 25 -75.3344 26 -75.3344 27 -75.3344 28 -75.3344 29 -75.1556 30 -75.1556 31 -75.1556 32 -75.1556 33 -75.3960 34 -75.3960 35 -75.3960 36 -75.3960 37 -75.7345 38 -75.7345 39 -75.7345 40 -75.7345 41 -75.4061 42 -75.4061 43 -75.4061 44 -75.4061 45 -75.4793 46 -75.4793 47 -75.4793 48 -75.4793 49 -38.9153 50 -38.9153 51 -38.9153 52 -38.9153 53 -38.8626 54 -38.8626 55 -38.8626 56 -38.8626 57 -38.6462 58 -38.6462 59 -38.6462 60 -38.6462 61 -38.7955 62 -38.7955 63 -38.7955 64 -38.7955 65 -38.9900 66 -38.9900 67 -38.9900 68 -38.9900 69 -39.0306 70 -39.0306 71 -39.0306 72 -39.0306 73 -39.1629 74 -39.1629 75 -39.1629 76 -39.1629 77 -38.8925 78 -38.8926 79 -38.8925 80 -38.8926 81 -38.8005 82 -38.8005 83 -38.8005 84 -38.8005 85 -39.0277 86 -39.0277 87 -39.0277 88 -39.0277 89 -39.0141 90 -39.0141 91 -39.0141 92 -39.0141 93 -38.9818 94 -38.9818 95 -38.9818 96 -38.9818 E-fermi : -1.3032 XC(G=0): -8.3172 alpha+bet : -6.7624 Fermi energy: -1.3031867083 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1333 2.00000 2 -24.1321 2.00000 3 -24.1310 2.00000 4 -24.1299 2.00000 5 -20.6160 2.00000 6 -20.6074 2.00000 7 -20.4350 2.00000 8 -20.3894 2.00000 9 -20.3387 2.00000 10 -20.3012 2.00000 11 -20.2014 2.00000 12 -20.1989 2.00000 13 -20.1812 2.00000 14 -20.1727 2.00000 15 -20.1568 2.00000 16 -20.1561 2.00000 17 -20.0950 2.00000 18 -20.0947 2.00000 19 -20.0842 2.00000 20 -20.0534 2.00000 21 -20.0452 2.00000 22 -20.0226 2.00000 23 -20.0085 2.00000 24 -19.9898 2.00000 25 -19.9708 2.00000 26 -19.9523 2.00000 27 -19.8723 2.00000 28 -19.8606 2.00000 29 -19.8235 2.00000 30 -19.8192 2.00000 31 -19.8124 2.00000 32 -19.7971 2.00000 33 -19.7689 2.00000 34 -19.7574 2.00000 35 -19.7509 2.00000 36 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-5.2999 2.00000 89 -5.1158 2.00000 90 -5.1094 2.00000 91 -4.9542 2.00000 92 -4.8851 2.00000 93 -4.8299 2.00000 94 -4.8250 2.00000 95 -4.7822 2.00000 96 -4.7555 2.00000 97 -4.6891 2.00000 98 -4.6856 2.00000 99 -4.6422 2.00000 100 -4.5280 2.00000 101 -4.5016 2.00000 102 -4.4582 2.00000 103 -4.3947 2.00000 104 -4.3564 2.00000 105 -3.8920 2.00000 106 -3.8470 2.00000 107 -3.8193 2.00000 108 -3.8107 2.00000 109 -3.7927 2.00000 110 -3.7567 2.00000 111 -3.7492 2.00000 112 -3.7345 2.00000 113 -3.6442 2.00000 114 -3.6283 2.00000 115 -3.5793 2.00000 116 -3.5215 2.00000 117 -3.4733 2.00000 118 -3.4584 2.00000 119 -3.4560 2.00000 120 -3.4468 2.00000 121 -3.4099 2.00000 122 -3.4092 2.00000 123 -3.3922 2.00000 124 -3.3866 2.00000 125 -3.1367 2.00000 126 -3.1275 2.00000 127 -3.0977 2.00000 128 -3.0958 2.00000 129 -2.8647 2.00000 130 -2.8621 2.00000 131 -2.4603 2.00000 132 -2.4569 2.00000 133 -2.4369 2.00000 134 -2.4313 2.00000 135 -2.4186 2.00000 136 -2.4098 2.00000 137 -2.2977 2.00000 138 -2.2587 2.00000 139 -2.2164 2.00000 140 -2.2120 2.00000 141 -2.2058 2.00000 142 -2.1241 2.00000 143 -2.1068 2.00000 144 -2.0519 2.00000 145 -1.8780 2.00000 146 -1.8670 2.00000 147 -1.8609 2.00000 148 -1.8227 2.00000 149 -1.7800 2.00000 150 -1.7752 2.00000 151 -1.7728 2.00000 152 -1.7563 2.00000 153 -1.7553 2.00000 154 -1.7444 2.00000 155 -1.7432 2.00000 156 -1.7367 2.00000 157 -1.7094 2.00000 158 -1.6530 2.00000 159 -1.5871 2.00000 160 -1.5634 2.00000 161 3.8239 0.00000 162 4.2539 0.00000 163 4.3014 0.00000 164 5.1379 0.00000 165 5.6714 0.00000 166 6.3286 0.00000 167 6.7725 0.00000 168 6.8449 0.00000 169 6.8805 0.00000 170 7.0337 0.00000 171 7.0703 0.00000 172 7.1472 0.00000 173 7.1667 0.00000 174 7.1989 0.00000 175 7.2543 0.00000 176 7.2734 0.00000 177 7.3808 0.00000 178 7.3882 0.00000 179 7.5659 0.00000 180 7.7605 0.00000 181 7.7937 0.00000 182 7.8678 0.00000 183 7.9343 0.00000 184 7.9695 0.00000 185 8.1087 0.00000 186 8.1172 0.00000 187 8.1966 0.00000 188 8.2859 0.00000 189 8.4591 0.00000 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8919815E-02 (-0.1134438E+00) number of electron 319.9999995 magnetization augmentation part 24.5105897 magnetization free energy = -0.505864078538E+03 energy without entropy= -0.505864078538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1623855E-02 (-0.2378570E-02) number of electron 319.9999995 magnetization augmentation part 24.5055085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0750 1.0750 free energy = -0.505865702393E+03 energy without entropy= -0.505865702393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2552125E-03 (-0.6476523E-04) number of electron 319.9999995 magnetization augmentation part 24.5052531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 1.0722 1.7857 free energy = -0.505865447181E+03 energy without entropy= -0.505865447181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6167405E-04 (-0.2630111E-04) number of electron 319.9999995 magnetization augmentation part 24.5052531 magnetization free energy = -0.505865385507E+03 energy without entropy= -0.505865385507E+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 -39.0189 2 -39.0189 3 -39.3168 4 -39.3168 5 -95.7461 6 -95.7461 7 -95.7461 8 -95.7461 9 -75.4206 10 -75.4206 11 -75.4206 12 -75.4206 13 -75.3544 14 -75.3544 15 -75.3544 16 -75.3544 17 -75.3454 18 -75.3454 19 -75.3454 20 -75.3454 21 -75.3916 22 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0.000000 -1.91984 -0.00000 12.00370 -0.000000 0.000000 0.000000 4.04507 3.16810 5.97613 0.000000 -0.081554 0.000000 7.13021 0.41916 17.95411 -0.000000 0.081554 0.000000 8.23268 3.20720 2.91169 -0.009890 -0.020270 0.027226 9.86742 3.20720 8.98913 0.009890 -0.020270 -0.027226 2.94260 0.38006 21.01855 0.009890 0.020270 -0.027226 1.30785 0.38006 14.94112 -0.009890 0.020270 0.027226 2.22495 0.68552 3.25274 -0.004590 0.015397 -0.000769 5.86518 0.68552 8.69952 0.004590 0.015397 0.000769 8.95033 2.90174 20.67751 0.004590 -0.015397 0.000769 5.31010 2.90174 15.23072 -0.004590 -0.015397 -0.000769 9.25960 3.15278 3.97931 0.019962 0.040617 -0.006356 8.84051 3.15278 7.92151 -0.019962 0.040617 0.006356 1.91568 0.43448 19.95093 -0.019962 -0.040617 0.006356 2.33477 0.43448 16.00873 0.019962 -0.040617 -0.006356 8.87110 3.52438 1.59129 -0.010977 -0.017740 0.019796 9.22901 3.52438 10.30954 0.010977 -0.017740 -0.019796 2.30418 0.06288 22.33896 0.010977 0.017740 -0.019796 1.94627 0.06288 13.62071 -0.010977 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3.47294 1.49413 10.37266 0.043295 0.002233 0.020929 6.55809 2.09313 22.35064 0.043295 -0.002233 0.020929 7.70234 2.09313 13.55759 -0.043295 -0.002233 -0.020929 5.92527 2.17753 2.14448 -0.000718 -0.001128 -0.001580 2.16486 2.17753 9.80778 0.000718 -0.001128 0.001580 5.25001 1.40973 21.78577 0.000718 0.001128 0.001580 9.01042 1.40973 14.12246 -0.000718 0.001128 -0.001580 7.77267 0.98271 1.20547 -0.015697 -0.025676 -0.019473 0.31746 0.98271 10.74680 0.015697 -0.025676 0.019473 3.40261 2.60455 22.72478 0.015697 0.025676 0.019473 10.85781 2.60455 13.18345 -0.015697 0.025676 -0.019473 7.27708 0.22850 -0.12616 -0.017132 0.031596 0.013230 0.81306 0.22850 12.07842 0.017132 0.031596 -0.013230 7.73788 3.35876 0.04900 0.017132 -0.031596 -0.013230 10.36222 3.35876 11.85183 -0.017132 -0.031596 0.013230 7.12001 0.72383 7.36751 0.009684 -0.024775 0.022131 0.97012 0.72383 4.58476 -0.009684 -0.024775 -0.022131 4.05527 2.86343 16.56274 -0.009684 0.024775 -0.022131 10.20515 2.86343 19.34549 0.009684 0.024775 0.022131 8.17744 1.85720 7.12398 -0.018360 -0.019898 -0.023843 9.92267 1.85720 4.77685 0.018360 -0.019898 0.023843 2.99784 1.73006 16.80627 0.018360 0.019898 0.023843 1.25261 1.73006 19.15340 -0.018360 0.019898 -0.023843 3.09431 0.94839 7.21378 -0.016935 0.021540 0.004504 4.99583 0.94839 4.73848 0.016935 0.021540 -0.004504 8.08097 2.63887 16.71646 0.016935 -0.021540 -0.004504 6.17945 2.63887 19.19177 -0.016935 -0.021540 0.004504 1.87116 1.54410 6.37758 -0.001443 -0.006211 -0.041109 6.21897 1.54410 5.57468 0.001443 -0.006211 0.041109 -0.70585 2.04316 17.60410 0.001443 0.006211 0.041109 4.95630 2.04316 18.35557 -0.001443 0.006211 -0.041109 2.73366 2.34061 3.77346 0.006830 0.032436 -0.024175 5.35647 2.34061 8.17880 -0.006830 0.032436 0.024175 -1.56836 1.24665 20.20823 -0.006830 -0.032436 0.024175 5.81881 1.24665 15.75144 0.006830 -0.032436 -0.024175 7.79979 0.36408 3.67577 0.003966 -0.004923 -0.023179 0.29034 0.36408 8.27650 -0.003966 -0.004923 0.023179 3.37549 3.22319 20.25448 -0.003966 0.004923 0.023179 10.88494 3.22319 15.65375 0.003966 0.004923 -0.023179 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6232083913 eV energy without entropy= -511.6232083913 energy(sigma->0) = -511.62320839 d Force = 0.6375699E-02[ 0.267E-02, 0.101E-01] d Energy = 0.6736447E-02-0.361E-03 d Force = 0.3322346E+00[ 0.324E+00, 0.341E+00] d Ewald =-0.3875971E+00 0.720E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006736 1 .order -0.006582 -0.010282 -0.002882 (g-gl).g = 0.325E-01 g.g = 0.327E-01 gl.gl = 0.315E-01 g(Force) = 0.319E-01 g(Stress)= 0.831E-03 ortho = 0.199E-02 gamma = 1.03350 trial = 0.29554 opt step = 0.41066 (harmonic = 0.41066) maximal distance =0.00492400 next E = -511.623616 (d E = -0.00714) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1797173E-02 (-0.1723743E-01) number of electron 319.9999995 magnetization augmentation part 24.5080210 magnetization free energy = -0.505867244354E+03 energy without entropy= -0.505867244354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2351576E-03 (-0.3582164E-03) number of electron 319.9999995 magnetization augmentation part 24.5058698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 1.1048 free energy = -0.505867479512E+03 energy without entropy= -0.505867479512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3947889E-04 (-0.9979757E-05) number of electron 319.9999995 magnetization augmentation part 24.5058698 magnetization free energy = -0.505867440033E+03 energy without entropy= -0.505867440033E+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 -39.0216 2 -39.0216 3 -39.3224 4 -39.3224 5 -95.7464 6 -95.7464 7 -95.7464 8 -95.7464 9 -75.4203 10 -75.4203 11 -75.4203 12 -75.4203 13 -75.3562 14 -75.3562 15 -75.3562 16 -75.3562 17 -75.3487 18 -75.3487 19 -75.3487 20 -75.3487 21 -75.3862 22 -75.3862 23 -75.3862 24 -75.3862 25 -75.3306 26 -75.3306 27 -75.3306 28 -75.3306 29 -75.1468 30 -75.1468 31 -75.1468 32 -75.1468 33 -75.3962 34 -75.3962 35 -75.3962 36 -75.3962 37 -75.7510 38 -75.7510 39 -75.7510 40 -75.7510 41 -75.4135 42 -75.4135 43 -75.4135 44 -75.4135 45 -75.4870 46 -75.4870 47 -75.4870 48 -75.4870 49 -38.8953 50 -38.8953 51 -38.8953 52 -38.8953 53 -38.8689 54 -38.8689 55 -38.8689 56 -38.8689 57 -38.6275 58 -38.6275 59 -38.6275 60 -38.6275 61 -38.7689 62 -38.7689 63 -38.7689 64 -38.7689 65 -39.0419 66 -39.0419 67 -39.0419 68 -39.0419 69 -39.0040 70 -39.0040 71 -39.0040 72 -39.0040 73 -39.2031 74 -39.2031 75 -39.2031 76 -39.2031 77 -38.9384 78 -38.9384 79 -38.9384 80 -38.9384 81 -38.8014 82 -38.8014 83 -38.8014 84 -38.8014 85 -39.0183 86 -39.0183 87 -39.0183 88 -39.0183 89 -39.0394 90 -39.0394 91 -39.0394 92 -39.0394 93 -38.9782 94 -38.9782 95 -38.9782 96 -38.9782 E-fermi : -1.3072 XC(G=0): -8.3160 alpha+bet : -6.7600 Fermi energy: -1.3071542888 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1272 2.00000 2 -24.1261 2.00000 3 -24.1250 2.00000 4 -24.1239 2.00000 5 -20.6364 2.00000 6 -20.6289 2.00000 7 -20.4524 2.00000 8 -20.4182 2.00000 9 -20.3415 2.00000 10 -20.3156 2.00000 11 -20.2060 2.00000 12 -20.2013 2.00000 13 -20.1794 2.00000 14 -20.1792 2.00000 15 -20.1628 2.00000 16 -20.1551 2.00000 17 -20.0956 2.00000 18 -20.0948 2.00000 19 -20.0848 2.00000 20 -20.0563 2.00000 21 -20.0494 2.00000 22 -20.0272 2.00000 23 -20.0056 2.00000 24 -19.9910 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-.617E+01 -.462E+02 -.420E+02 0.543E+00 0.641E+01 0.463E+01 -.148E-03 0.106E-02 0.306E-02 ----------------------------------------------------------------------------------------------- 0.384E-10 0.487E-10 0.175E-10 -.497E-13 -.320E-12 -.199E-12 0.238E-13 0.107E-13 -.622E-14 -.415E-11 -.420E-11 -.825E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.91942 -0.00000 12.00455 -0.000000 0.000000 0.000000 4.04500 3.16825 5.97668 -0.000000 -0.081536 0.000000 7.13029 0.41930 17.95564 0.000000 0.081536 0.000000 8.23258 3.20769 2.91206 -0.021643 -0.043993 0.011578 9.86685 3.20769 8.99012 0.021643 -0.043993 -0.011578 2.94272 0.37987 21.02026 0.021643 0.043993 -0.011578 1.30844 0.37987 14.94220 -0.021643 0.043993 0.011578 2.22464 0.68465 3.25311 -0.007863 0.028661 -0.003982 5.86537 0.68465 8.70026 0.007863 0.028661 0.003982 8.95066 2.90290 20.67922 0.007863 -0.028661 0.003982 5.30993 2.90290 15.23207 -0.007863 -0.028661 -0.003982 9.25880 3.15315 3.98001 0.029312 0.044978 -0.007117 8.84063 3.15315 7.92218 -0.029312 0.044978 0.007117 1.91649 0.43441 19.95232 -0.029312 -0.044978 0.007117 2.33466 0.43441 16.01014 0.029312 -0.044978 -0.007117 8.87098 3.52465 1.59086 -0.017361 -0.020099 0.039178 9.22845 3.52465 10.31132 0.017361 -0.020099 -0.039178 2.30432 0.06290 22.34146 0.017361 0.020099 -0.039178 1.94684 0.06290 13.62100 -0.017361 0.020099 0.039178 7.54249 1.88722 2.79684 0.006495 -0.019691 -0.035224 10.55694 1.88722 9.10534 -0.006495 -0.019691 0.035224 3.63281 1.70034 21.13548 -0.006495 0.019691 0.035224 0.61835 1.70034 14.82698 0.006495 0.019691 -0.035224 10.73973 1.57893 1.05755 -0.003351 0.005333 0.026489 7.35970 1.57893 10.84464 0.003351 0.005333 -0.026489 0.43556 2.00863 22.87478 0.003351 -0.005333 -0.026489 3.81560 2.00863 13.08769 -0.003351 -0.005333 0.026489 5.10535 2.35309 1.62698 0.003031 -0.014745 0.017795 2.98466 2.35309 10.32639 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1.34330 1.91158 0.010896 -0.005947 -0.021435 6.83601 1.34330 10.04178 -0.010896 -0.005947 0.021435 -0.08812 2.24425 22.07192 -0.010896 0.005947 0.021435 4.33928 2.24425 13.89054 0.010896 0.005947 -0.021435 10.12855 2.31739 1.29494 -0.033250 0.027270 -0.032937 7.97088 2.31739 10.60725 0.033250 0.027270 0.032937 1.04674 1.27017 22.63739 0.033250 -0.027270 0.032937 3.20442 1.27017 13.32508 -0.033250 -0.027270 -0.032937 4.61643 1.49416 1.57972 -0.037133 0.012542 -0.021228 3.47358 1.49416 10.37364 0.037133 0.012542 0.021228 6.55887 2.09339 22.35260 0.037133 -0.012542 0.021228 7.70172 2.09339 13.55868 -0.037133 -0.012542 -0.021228 5.92517 2.17671 2.14505 -0.011812 0.004535 -0.009543 2.16483 2.17671 9.80832 0.011812 0.004535 0.009543 5.25012 1.41085 21.78728 0.011812 -0.004535 0.009543 9.01047 1.41085 14.12400 -0.011812 -0.004535 -0.009543 7.77177 0.98208 1.20549 -0.028890 0.007407 0.018894 0.31823 0.98208 10.74788 0.028890 0.007407 -0.018894 3.40352 2.60547 22.72683 0.028890 -0.007407 -0.018894 10.85706 2.60547 13.18445 -0.028890 -0.007407 0.018894 7.27568 0.22906 -0.12605 0.004532 0.036005 0.028895 0.81432 0.22906 12.07942 -0.004532 0.036005 -0.028895 7.73846 3.35849 0.04928 -0.004532 -0.036005 -0.028895 10.36098 3.35849 11.85290 0.004532 -0.036005 0.028895 7.11966 0.72410 7.36834 -0.004804 -0.034144 0.045451 0.97035 0.72410 4.58503 0.004804 -0.034144 -0.045451 4.05564 2.86346 16.56399 0.004804 0.034144 -0.045451 10.20495 2.86346 19.34730 -0.004804 0.034144 0.045451 8.17627 1.85764 7.12409 -0.006173 -0.002288 -0.006989 9.92316 1.85764 4.77809 0.006173 -0.002288 0.006989 2.99902 1.72991 16.80823 0.006173 0.002288 0.006989 1.25214 1.72991 19.15423 -0.006173 0.002288 -0.006989 3.09340 0.94849 7.21449 -0.014878 0.027521 0.003598 4.99660 0.94849 4.73887 0.014878 0.027521 -0.003598 8.08189 2.63907 16.71783 0.014878 -0.027521 -0.003598 6.17869 2.63907 19.19345 -0.014878 -0.027521 0.003598 1.87095 1.54338 6.37706 0.014123 0.001780 -0.033327 6.21905 1.54338 5.57631 -0.014123 0.001780 0.033327 -0.70508 2.04417 17.60644 -0.014123 -0.001780 0.033327 4.95624 2.04417 18.35602 0.014123 -0.001780 -0.033327 2.73365 2.34148 3.77315 0.005476 0.017608 -0.030285 5.35635 2.34148 8.18022 -0.005476 0.017608 0.030285 -1.56778 1.24607 20.21036 -0.005476 -0.017608 0.030285 5.81894 1.24607 15.75211 0.005476 -0.017608 -0.030285 7.79942 0.36401 3.67538 0.005632 -0.004318 -0.018587 0.29059 0.36401 8.27799 -0.005632 -0.004318 0.018587 3.37588 3.22354 20.25694 -0.005632 0.004318 0.018587 10.88471 3.22354 15.65434 0.005632 0.004318 -0.018587 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6239028419 eV energy without entropy= -511.6239028419 energy(sigma->0) = -511.62390284 d Force = 0.5674724E-03[ 0.954E-04, 0.104E-02] d Energy = 0.6944506E-03-0.127E-03 d Force = 0.1248583E+00[ 0.124E+00, 0.126E+00] d Ewald =-0.1557632E+00 0.281E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3017479E-02 (-0.1889317E-01) number of electron 319.9999995 magnetization augmentation part 24.5067729 magnetization free energy = -0.505870496991E+03 energy without entropy= -0.505870496991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2100501E-03 (-0.3332236E-03) number of electron 319.9999995 magnetization augmentation part 24.5064031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9767 0.9767 free energy = -0.505870707041E+03 energy without entropy= -0.505870707041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.5042937E-04 (-0.7581263E-05) number of electron 319.9999995 magnetization augmentation part 24.5064031 magnetization free energy = -0.505870656612E+03 energy without entropy= -0.505870656612E+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 -39.0241 2 -39.0241 3 -39.3278 4 -39.3278 5 -95.7453 6 -95.7453 7 -95.7453 8 -95.7453 9 -75.4171 10 -75.4171 11 -75.4171 12 -75.4171 13 -75.3553 14 -75.3553 15 -75.3553 16 -75.3553 17 -75.3460 18 -75.3460 19 -75.3460 20 -75.3460 21 -75.3892 22 -75.3892 23 -75.3892 24 -75.3892 25 -75.3268 26 -75.3268 27 -75.3268 28 -75.3268 29 -75.1447 30 -75.1447 31 -75.1447 32 -75.1447 33 -75.3975 34 -75.3975 35 -75.3975 36 -75.3975 37 -75.7522 38 -75.7522 39 -75.7522 40 -75.7522 41 -75.4173 42 -75.4173 43 -75.4173 44 -75.4173 45 -75.4892 46 -75.4892 47 -75.4892 48 -75.4892 49 -38.8940 50 -38.8940 51 -38.8940 52 -38.8940 53 -38.8641 54 -38.8641 55 -38.8641 56 -38.8641 57 -38.6213 58 -38.6213 59 -38.6213 60 -38.6213 61 -38.7695 62 -38.7695 63 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1.54299 5.57808 0.011799 -0.002948 0.043209 -0.70363 2.04531 17.60742 0.011799 0.002948 0.043209 4.95678 2.04531 18.35453 -0.011799 0.002948 -0.043209 2.73360 2.34285 3.77222 0.005395 0.010194 -0.028351 5.35597 2.34285 8.18148 -0.005395 0.010194 0.028351 -1.56613 1.24545 20.21082 -0.005395 -0.010194 0.028351 5.81928 1.24545 15.75113 0.005395 -0.010194 -0.028351 7.79845 0.36393 3.67483 0.008008 -0.005782 -0.008996 0.29111 0.36393 8.27886 -0.008008 -0.005782 0.008996 3.37679 3.22437 20.25777 -0.008008 0.005782 0.008996 10.88413 3.22437 15.65374 0.008008 0.005782 -0.008996 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6266099691 eV energy without entropy= -511.6266099691 energy(sigma->0) = -511.62660997 d Force = 0.2392384E-02[ 0.206E-02, 0.273E-02] d Energy = 0.2707127E-02-0.315E-03 d Force = 0.3763933E-01[ 0.379E-01, 0.373E-01] d Ewald = 0.2275207E+00-0.190E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002707 1 .order -0.002759 -0.003085 -0.002433 (g-gl).g = 0.104E-01 g.g = 0.919E-02 gl.gl = 0.327E-01 g(Force) = 0.829E-02 g(Stress)= 0.894E-03 ortho = 0.157E-02 gamma = 0.31870 trial = 0.31857 opt step = 1.27426 (harmonic = 1.50677) maximal distance =0.00573933 next E = -511.631199 (d E = -0.00730) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3738833E-02 (-0.1702546E+00) number of electron 319.9999995 magnetization augmentation part 24.5087171 magnetization free energy = -0.505874445874E+03 energy without entropy= -0.505874445874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1912021E-02 (-0.3008105E-02) number of electron 319.9999995 magnetization augmentation part 24.5077691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9881 0.9881 free energy = -0.505876357895E+03 energy without entropy= -0.505876357895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4291583E-03 (-0.7895207E-04) number of electron 319.9999995 magnetization augmentation part 24.5084836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 1.0088 2.0038 free energy = -0.505875928736E+03 energy without entropy= -0.505875928736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1457170E-03 (-0.5600540E-04) number of electron 319.9999995 magnetization augmentation part 24.5091836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 2.2717 0.9415 0.9415 free energy = -0.505875783019E+03 energy without entropy= -0.505875783019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1558506E-05 (-0.8048378E-05) number of electron 319.9999995 magnetization augmentation part 24.5091836 magnetization free energy = -0.505875784578E+03 energy without entropy= -0.505875784578E+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 -39.0365 2 -39.0365 3 -39.3440 4 -39.3440 5 -95.7431 6 -95.7431 7 -95.7431 8 -95.7431 9 -75.4071 10 -75.4071 11 -75.4071 12 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.91457 -0.00000 12.00286 -0.000000 0.000000 0.000000 4.04413 3.16552 5.97734 0.000000 -0.027862 0.000000 7.13098 0.42504 17.95611 0.000000 0.027862 0.000000 8.22766 3.20845 2.91474 -0.019541 0.046148 -0.002523 9.86344 3.20845 8.99175 0.019541 0.046148 0.002523 2.94745 0.38210 21.01870 0.019541 -0.046148 0.002523 1.31167 0.38210 14.94169 -0.019541 -0.046148 -0.002523 2.22268 0.68374 3.25347 0.006660 -0.003049 -0.015652 5.86559 0.68374 8.70121 -0.006660 -0.003049 0.015652 8.95243 2.90681 20.67998 -0.006660 0.003049 0.015652 5.30953 2.90681 15.23224 0.006660 0.003049 -0.015652 9.25431 3.15896 3.98252 0.017487 0.015844 -0.008923 8.83679 3.15896 7.92398 -0.017487 0.015844 0.008923 1.92080 0.43160 19.95093 -0.017487 -0.015844 0.008923 2.33832 0.43160 16.00947 0.017487 -0.015844 -0.008923 8.86571 3.52630 1.59305 -0.018110 -0.020530 0.047315 9.22540 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-0.021406 7.79557 0.36371 3.67318 0.015455 -0.012766 0.021876 0.29269 0.36371 8.28150 -0.015455 -0.012766 -0.021876 3.37954 3.22685 20.26027 -0.015455 0.012766 -0.021876 10.88242 3.22685 15.65195 0.015455 0.012766 0.021876 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6302205892 eV energy without entropy= -511.6302205892 energy(sigma->0) = -511.63022059 d Force = 0.2890267E-02[-0.398E-03, 0.618E-02] d Energy = 0.3610620E-02-0.720E-03 d Force = 0.1155070E+00[ 0.118E+00, 0.113E+00] d Ewald = 0.6837790E+00-0.568E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1705717E-02 (-0.5175724E-02) number of electron 319.9999995 magnetization augmentation part 24.5072955 magnetization free energy = -0.505877488737E+03 energy without entropy= -0.505877488737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.5646033E-04 (-0.9036278E-04) number of electron 319.9999995 magnetization augmentation part 24.5072955 magnetization free energy = -0.505877545197E+03 energy without entropy= -0.505877545197E+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 -39.0368 2 -39.0368 3 -39.3446 4 -39.3446 5 -95.7428 6 -95.7428 7 -95.7428 8 -95.7428 9 -75.4079 10 -75.4079 11 -75.4079 12 -75.4079 13 -75.3499 14 -75.3499 15 -75.3499 16 -75.3499 17 -75.3406 18 -75.3406 19 -75.3406 20 -75.3406 21 -75.3964 22 -75.3964 23 -75.3964 24 -75.3964 25 -75.3143 26 -75.3143 27 -75.3143 28 -75.3143 29 -75.1421 30 -75.1421 31 -75.1421 32 -75.1421 33 -75.4033 34 -75.4033 35 -75.4033 36 -75.4033 37 -75.7468 38 -75.7468 39 -75.7468 40 -75.7468 41 -75.4287 42 -75.4287 43 -75.4287 44 -75.4287 45 -75.4956 46 -75.4956 47 -75.4956 48 -75.4956 49 -38.8855 50 -38.8855 51 -38.8855 52 -38.8855 53 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0.396E+02 -.374E+02 0.605E+01 -.459E+02 0.420E+02 -.539E+00 0.638E+01 -.463E+01 -.152E-03 0.591E-03 -.489E-03 0.551E+01 0.396E+02 0.374E+02 -.605E+01 -.459E+02 -.420E+02 0.539E+00 0.638E+01 0.463E+01 0.152E-03 0.591E-03 0.489E-03 ----------------------------------------------------------------------------------------------- -.154E-10 0.291E-10 0.154E-09 0.222E-13 -.206E-12 -.995E-13 0.250E-13 -.178E-14 0.622E-14 0.310E-10 -.124E-10 -.818E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.91357 -0.00000 12.00233 0.000000 -0.000000 -0.000000 4.04413 3.16506 5.97741 0.000000 -0.020476 -0.000000 7.13148 0.42595 17.95599 -0.000000 0.020476 -0.000000 8.22691 3.20875 2.91526 -0.016522 0.041067 0.002663 9.86319 3.20875 8.99206 0.016522 0.041067 -0.002663 2.94870 0.38226 21.01814 0.016522 -0.041067 -0.002663 1.31243 0.38226 14.94134 -0.016522 -0.041067 0.002663 2.22249 0.68361 3.25345 0.003216 -0.002427 -0.014421 5.86577 0.68361 8.70137 -0.003216 -0.002427 0.014421 8.95312 2.90740 20.67995 -0.003216 0.002427 0.014421 5.30984 2.90740 15.23203 0.003216 0.002427 -0.014421 9.25377 3.15986 3.98300 0.013025 0.010136 -0.010710 8.83633 3.15986 7.92433 -0.013025 0.010136 0.010710 1.92184 0.43115 19.95041 -0.013025 -0.010136 0.010710 2.33929 0.43115 16.00908 0.013025 -0.010136 -0.010710 8.86487 3.52648 1.59372 -0.015588 -0.017845 0.040236 9.22523 3.52648 10.31360 0.015588 -0.017845 -0.040236 2.31075 0.06452 22.33968 0.015588 0.017845 -0.040236 1.95039 0.06452 13.61980 -0.015588 0.017845 0.040236 7.53759 1.88820 2.79813 0.017134 -0.026229 -0.009376 10.55250 1.88820 9.10919 -0.017134 -0.026229 0.009376 3.63802 1.70281 21.13528 -0.017134 0.026229 0.009376 0.62311 1.70281 14.82421 0.017134 0.026229 -0.009376 10.73057 1.58329 1.06348 -0.017916 -0.021083 -0.029060 7.35953 1.58329 10.84384 0.017916 -0.021083 0.029060 0.44504 2.00772 22.86992 0.017916 0.021083 0.029060 3.81609 2.00772 13.08956 -0.017916 0.021083 -0.029060 5.10112 2.35430 1.63159 -0.057576 -0.026697 -0.023927 2.98715 2.35430 10.32324 0.057576 -0.026697 0.023927 6.07450 1.23671 22.30182 0.057576 0.026697 0.023927 8.18847 1.23671 13.61016 -0.057576 0.026697 -0.023927 8.02992 0.38717 0.47202 0.046759 0.038935 0.057319 0.05835 0.38717 11.48281 -0.046759 0.038935 -0.057319 -1.85522 -0.38717 23.48513 -0.046759 -0.038935 -0.057319 6.11635 -0.38717 12.47435 0.046759 -0.038935 0.057319 7.74319 1.07034 6.69210 -0.044816 -0.077601 -0.100639 10.34690 1.07034 5.21522 0.044816 -0.077601 0.100639 3.43242 2.52067 17.24130 0.044816 0.077601 0.100639 0.82871 2.52067 18.71818 -0.044816 0.077601 -0.100639 2.74578 1.76116 6.75866 0.057834 -0.015186 0.019601 5.34248 1.76116 5.19617 -0.057834 -0.015186 -0.019601 8.42983 1.82985 17.17474 -0.057834 0.015186 -0.019601 5.83313 1.82985 18.73724 0.057834 0.015186 0.019601 12.86179 3.17132 4.24603 -0.000505 0.024654 -0.026474 5.22831 3.17132 7.66129 0.000505 0.024654 0.026474 -1.68618 0.41969 19.68737 0.000505 -0.024654 0.026474 5.94731 0.41969 16.27211 -0.000505 -0.024654 -0.026474 1.25500 1.34661 1.91157 -0.004282 0.009039 -0.004381 6.83327 1.34661 10.04326 0.004282 0.009039 0.004381 -0.08121 2.24440 22.06934 0.004282 -0.009039 0.004381 4.34235 2.24440 13.89014 -0.004282 -0.009039 -0.004381 10.11780 2.32268 1.29634 -0.008201 0.008810 -0.008028 7.97229 2.32268 10.61099 0.008201 0.008810 0.008028 1.05781 1.26833 22.63707 0.008201 -0.008810 0.008028 3.20332 1.26833 13.32242 -0.008201 -0.008810 -0.008028 4.60871 1.49634 1.57922 0.002368 0.044713 -0.005078 3.47956 1.49634 10.37561 -0.002368 0.044713 0.005078 6.56691 2.09467 22.35419 -0.002368 -0.044713 0.005078 7.69605 2.09467 13.55779 0.002368 -0.044713 -0.005078 5.92133 2.17506 2.14730 -0.005795 -0.003760 -0.000140 2.16694 2.17506 9.80753 0.005795 -0.003760 0.000140 5.25429 1.41595 21.78611 0.005795 0.003760 0.000140 9.00867 1.41595 14.12587 -0.005795 0.003760 -0.000140 7.76231 0.98062 1.20834 0.011400 -0.020478 -0.017239 0.32595 0.98062 10.74649 -0.011400 -0.020478 0.017239 3.41330 2.61039 22.72506 -0.011400 0.020478 0.017239 10.84966 2.61039 13.18692 0.011400 0.020478 -0.017239 7.26615 0.23402 -0.12190 -0.070056 0.000859 -0.062438 0.82211 0.23402 12.07673 0.070056 0.000859 0.062438 7.73659 3.35699 0.05065 0.070056 -0.000859 0.062438 10.35350 3.35699 11.85668 -0.070056 -0.000859 -0.062438 7.11598 0.72313 7.37386 -0.005172 -0.022431 0.071566 0.97229 0.72313 4.58096 0.005172 -0.022431 -0.071566 4.05964 2.86788 16.55954 0.005172 0.022431 -0.071566 10.20333 2.86788 19.35244 -0.005172 0.022431 0.071566 8.16875 1.86069 7.12338 0.032223 0.056827 0.053155 9.92135 1.86069 4.78394 -0.032223 0.056827 -0.053155 3.00686 1.73032 16.81002 -0.032223 -0.056827 -0.053155 1.25427 1.73032 19.14946 0.032223 -0.056827 0.053155 3.08887 0.95162 7.21530 -0.019490 0.046748 -0.004347 4.99939 0.95162 4.73952 0.019490 0.046748 0.004347 8.08674 2.63939 16.71810 0.019490 -0.046748 0.004347 6.17622 2.63939 19.19388 -0.019490 -0.046748 -0.004347 1.87142 1.54153 6.37012 -0.083493 -0.015264 -0.070952 6.21685 1.54153 5.58471 0.083493 -0.015264 0.070952 -0.69763 2.04948 17.61079 0.083493 0.015264 0.070952 4.95877 2.04948 18.34870 -0.083493 0.015264 -0.070952 2.73353 2.34771 3.76881 0.005558 -0.008599 -0.017977 5.35474 2.34771 8.18602 -0.005558 -0.008599 0.017977 -1.55974 1.24330 20.21210 -0.005558 0.008599 0.017977 5.82087 1.24330 15.74739 0.005558 0.008599 -0.017977 7.79512 0.36362 3.67307 0.015912 -0.006043 0.020850 0.29314 0.36362 8.28175 -0.015912 -0.006043 -0.020850 3.38049 3.22739 20.26033 -0.015912 0.006043 -0.020850 10.88247 3.22739 15.65165 0.015912 0.006043 0.020850 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6318172535 eV energy without entropy= -511.6318172534 energy(sigma->0) = -511.63181725 d Force = 0.1411869E-02[ 0.130E-02, 0.152E-02] d Energy = 0.1596664E-02-0.185E-03 d Force = 0.3163585E+00[ 0.316E+00, 0.316E+00] d Ewald = 0.5521694E+00-0.236E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001597 1 .order -0.001593 -0.001687 -0.001500 (g-gl).g = 0.220E-01 g.g = 0.221E-01 gl.gl = 0.919E-02 g(Force) = 0.214E-01 g(Stress)= 0.672E-03 ortho = 0.209E-03 gamma = 2.39517 trial = 0.07479 opt step = 0.29914 (harmonic = 0.67575) maximal distance =0.00434106 next E = -511.637841 (d E = -0.00762) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3701396E-02 (-0.4613024E-01) number of electron 319.9999995 magnetization augmentation part 24.5033416 magnetization free energy = -0.505881190133E+03 energy without entropy= -0.505881190133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.3724246E-03 (-0.7594023E-03) number of electron 319.9999995 magnetization augmentation part 24.5045472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 1.1598 free energy = -0.505881562558E+03 energy without entropy= -0.505881562558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1728351E-03 (-0.2504632E-04) number of electron 319.9999995 magnetization augmentation part 24.5056952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 1.0622 2.0288 free energy = -0.505881389722E+03 energy without entropy= -0.505881389722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3665191E-04 (-0.1464669E-04) number of electron 319.9999995 magnetization augmentation part 24.5056952 magnetization free energy = -0.505881353071E+03 energy without entropy= -0.505881353071E+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 -39.0423 2 -39.0423 3 -39.3485 4 -39.3485 5 -95.7421 6 -95.7421 7 -95.7421 8 -95.7421 9 -75.4091 10 -75.4091 11 -75.4091 12 -75.4091 13 -75.3466 14 -75.3466 15 -75.3466 16 -75.3466 17 -75.3403 18 -75.3403 19 -75.3403 20 -75.3403 21 -75.3933 22 -75.3933 23 -75.3933 24 -75.3933 25 -75.3121 26 -75.3121 27 -75.3121 28 -75.3121 29 -75.1437 30 -75.1437 31 -75.1437 32 -75.1437 33 -75.4055 34 -75.4055 35 -75.4055 36 -75.4055 37 -75.7437 38 -75.7437 39 -75.7437 40 -75.7437 41 -75.4297 42 -75.4297 43 -75.4297 44 -75.4297 45 -75.4992 46 -75.4992 47 -75.4992 48 -75.4992 49 -38.8830 50 -38.8830 51 -38.8830 52 -38.8830 53 -38.8360 54 -38.8360 55 -38.8360 56 -38.8360 57 -38.6196 58 -38.6196 59 -38.6196 60 -38.6196 61 -38.7651 62 -38.7651 63 -38.7651 64 -38.7651 65 -39.0368 66 -39.0368 67 -39.0368 68 -39.0368 69 -39.0241 70 -39.0241 71 -39.0241 72 -39.0241 73 -39.1811 74 -39.1811 75 -39.1811 76 -39.1811 77 -38.9528 78 -38.9528 79 -38.9528 80 -38.9528 81 -38.8195 82 -38.8195 83 -38.8195 84 -38.8195 85 -39.0374 86 -39.0373 87 -39.0374 88 -39.0373 89 -39.0522 90 -39.0522 91 -39.0522 92 -39.0522 93 -38.9796 94 -38.9796 95 -38.9796 96 -38.9796 E-fermi : -1.3095 XC(G=0): -8.3168 alpha+bet : -6.7596 Fermi energy: -1.3094911128 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 -24.1149 2.00000 4 -24.1137 2.00000 5 -20.6343 2.00000 6 -20.6269 2.00000 7 -20.4467 2.00000 8 -20.4110 2.00000 9 -20.3400 2.00000 10 -20.3126 2.00000 11 -20.2137 2.00000 12 -20.2088 2.00000 13 -20.1850 2.00000 14 -20.1733 2.00000 15 -20.1665 2.00000 16 -20.1413 2.00000 17 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-7.8577 2.00000 69 -7.2518 2.00000 70 -7.2357 2.00000 71 -7.2045 2.00000 72 -7.2002 2.00000 73 -7.0447 2.00000 74 -6.9770 2.00000 75 -6.8457 2.00000 76 -6.7496 2.00000 77 -6.6310 2.00000 78 -6.6027 2.00000 79 -6.4891 2.00000 80 -6.4853 2.00000 81 -6.0177 2.00000 82 -6.0122 2.00000 83 -5.9530 2.00000 84 -5.9386 2.00000 85 -5.4880 2.00000 86 -5.4712 2.00000 87 -5.3149 2.00000 88 -5.2917 2.00000 89 -5.1182 2.00000 90 -5.1140 2.00000 91 -4.9304 2.00000 92 -4.8549 2.00000 93 -4.8521 2.00000 94 -4.8286 2.00000 95 -4.8027 2.00000 96 -4.7560 2.00000 97 -4.6924 2.00000 98 -4.6884 2.00000 99 -4.6506 2.00000 100 -4.5273 2.00000 101 -4.5128 2.00000 102 -4.4881 2.00000 103 -4.3658 2.00000 104 -4.3486 2.00000 105 -3.8832 2.00000 106 -3.8437 2.00000 107 -3.8072 2.00000 108 -3.8058 2.00000 109 -3.7901 2.00000 110 -3.7562 2.00000 111 -3.7404 2.00000 112 -3.7336 2.00000 113 -3.6486 2.00000 114 -3.6312 2.00000 115 -3.5738 2.00000 116 -3.5188 2.00000 117 -3.4609 2.00000 118 -3.4438 2.00000 119 -3.4413 2.00000 120 -3.4346 2.00000 121 -3.4063 2.00000 122 -3.4021 2.00000 123 -3.3871 2.00000 124 -3.3848 2.00000 125 -3.1295 2.00000 126 -3.1204 2.00000 127 -3.1011 2.00000 128 -3.0991 2.00000 129 -2.8608 2.00000 130 -2.8583 2.00000 131 -2.4857 2.00000 132 -2.4809 2.00000 133 -2.4349 2.00000 134 -2.4193 2.00000 135 -2.4129 2.00000 136 -2.3949 2.00000 137 -2.2969 2.00000 138 -2.2602 2.00000 139 -2.2364 2.00000 140 -2.2327 2.00000 141 -2.2072 2.00000 142 -2.1333 2.00000 143 -2.1035 2.00000 144 -2.0553 2.00000 145 -1.8699 2.00000 146 -1.8599 2.00000 147 -1.8583 2.00000 148 -1.8220 2.00000 149 -1.7736 2.00000 150 -1.7688 2.00000 151 -1.7664 2.00000 152 -1.7502 2.00000 153 -1.7471 2.00000 154 -1.7397 2.00000 155 -1.7391 2.00000 156 -1.7307 2.00000 157 -1.7012 2.00000 158 -1.6480 2.00000 159 -1.5830 2.00000 160 -1.5590 2.00000 161 3.8194 0.00000 162 4.2501 0.00000 163 4.2970 0.00000 164 5.1338 0.00000 165 5.6668 0.00000 166 6.3149 0.00000 167 6.7675 0.00000 168 6.8503 0.00000 169 6.8664 0.00000 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-0.011005 6.17625 2.63903 19.19334 -0.007560 -0.019156 0.011005 1.87107 1.54070 6.36661 -0.048217 -0.005473 -0.053232 6.21719 1.54070 5.58867 0.048217 -0.005473 0.053232 -0.69276 2.05167 17.61214 0.048217 0.005473 0.053232 4.95993 2.05167 18.34461 -0.048217 0.005473 -0.053232 2.73372 2.34997 3.76699 0.007742 -0.002363 -0.005590 5.35454 2.34997 8.18829 -0.007742 -0.002363 0.005590 -1.55541 1.24240 20.21176 -0.007742 0.002363 0.005590 5.82258 1.24240 15.74499 0.007742 0.002363 -0.005590 7.79376 0.36337 3.67276 0.017154 0.014307 0.017840 0.29450 0.36337 8.28252 -0.017154 0.014307 -0.017840 3.38336 3.22900 20.26052 -0.017154 -0.014307 -0.017840 10.88262 3.22900 15.65076 0.017154 -0.014307 0.017840 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6351399194 eV energy without entropy= -511.6351399194 energy(sigma->0) = -511.63513992 d Force = 0.2877552E-02[ 0.186E-02, 0.390E-02] d Energy = 0.3322666E-02-0.445E-03 d Force = 0.9485308E+00[ 0.948E+00, 0.949E+00] d Ewald = 0.1655510E+01-0.707E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1963386E-03 (-0.1855529E+00) number of electron 319.9999995 magnetization augmentation part 24.4962903 magnetization free energy = -0.505881586061E+03 energy without entropy= -0.505881586061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1834940E-02 (-0.3145955E-02) number of electron 319.9999995 magnetization augmentation part 24.4986874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1238 1.1238 free energy = -0.505883421001E+03 energy without entropy= -0.505883421001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5788241E-03 (-0.9779802E-04) number of electron 319.9999995 magnetization augmentation part 24.5011011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4798 1.0775 1.8820 free energy = -0.505882842177E+03 energy without entropy= -0.505882842177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1374361E-03 (-0.4430924E-04) number of electron 319.9999995 magnetization augmentation part 24.5011885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 2.2890 0.9897 0.9897 free energy = -0.505882704741E+03 energy without entropy= -0.505882704741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1256460E-05 (-0.5854412E-05) number of electron 319.9999995 magnetization augmentation part 24.5011885 magnetization free energy = -0.505882705997E+03 energy without entropy= -0.505882705997E+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 -39.0523 2 -39.0523 3 -39.3544 4 -39.3544 5 -95.7407 6 -95.7407 7 -95.7407 8 -95.7407 9 -75.4123 10 -75.4123 11 -75.4123 12 -75.4123 13 -75.3389 14 -75.3389 15 -75.3389 16 -75.3389 17 -75.3407 18 -75.3407 19 -75.3407 20 -75.3407 21 -75.3911 22 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-0.000000 -1.90451 -0.00000 11.99755 -0.000000 -0.000000 -0.000000 4.04413 3.16094 5.97808 -0.000000 0.045292 -0.000000 7.13600 0.43415 17.95494 0.000000 -0.045292 -0.000000 8.22014 3.21147 2.91994 0.008655 -0.015542 0.047259 9.86088 3.21147 8.99485 -0.008655 -0.015542 -0.047259 2.95998 0.38362 21.01309 -0.008655 0.015542 -0.047259 1.31925 0.38362 14.93818 0.008655 0.015542 0.047259 2.22083 0.68241 3.25332 -0.025558 0.001739 -0.010478 5.86742 0.68241 8.70285 0.025558 0.001739 0.010478 8.95930 2.91269 20.67971 0.025558 -0.001739 0.010478 5.31270 2.91269 15.23018 -0.025558 -0.001739 -0.010478 9.24891 3.16798 3.98730 -0.028466 -0.035777 -0.024690 8.83210 3.16798 7.92749 0.028466 -0.035777 0.024690 1.93121 0.42711 19.94573 0.028466 0.035777 0.024690 2.34802 0.42711 16.00554 -0.028466 0.035777 -0.024690 8.85734 3.52818 1.59979 0.016694 0.009529 -0.047547 9.22368 3.52818 10.31500 -0.016694 0.009529 0.047547 2.32278 0.06691 22.33324 -0.016694 -0.009529 0.047547 1.95645 0.06691 13.61803 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0.041148 -0.006371 0.030138 8.16239 1.86616 7.12475 -0.017504 -0.063823 0.003871 9.91863 1.86616 4.79004 0.017504 -0.063823 -0.003871 3.01774 1.72894 16.80828 0.017504 0.063823 -0.003871 1.26150 1.72894 19.14299 -0.017504 0.063823 0.003871 3.08444 0.95678 7.21540 0.016539 -0.036773 0.042053 5.00381 0.95678 4.74077 -0.016539 -0.036773 -0.042053 8.09569 2.63832 16.71763 -0.016539 0.036773 -0.042053 6.17631 2.63832 19.19226 0.016539 0.036773 0.042053 1.87037 1.53905 6.35958 0.021669 0.014593 -0.016826 6.21788 1.53905 5.59659 -0.021669 0.014593 0.016826 -0.68301 2.05605 17.61483 -0.021669 -0.014593 0.016826 4.96224 2.05605 18.33644 0.021669 -0.014593 -0.016826 2.73412 2.35451 3.76334 0.012120 0.009675 0.018224 5.35414 2.35451 8.19283 -0.012120 0.009675 -0.018224 -1.54676 1.24058 20.21108 -0.012120 -0.009675 -0.018224 5.82599 1.24058 15.74020 0.012120 -0.009675 0.018224 7.79105 0.36286 3.67213 0.019845 0.054245 0.011907 0.29721 0.36286 8.28404 -0.019845 0.054245 -0.011907 3.38908 3.23224 20.26090 -0.019845 -0.054245 -0.011907 10.88292 3.23224 15.64899 0.019845 -0.054245 0.011907 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6355525050 eV energy without entropy= -511.6355525050 energy(sigma->0) = -511.63555251 d Force =-0.2560297E-03[-0.422E-02, 0.371E-02] d Energy = 0.4125856E-03-0.669E-03 d Force = 0.1894856E+01[ 0.189E+01, 0.190E+01] d Ewald = 0.3306460E+01-0.141E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2090064E-03 (-0.4021215E-01) number of electron 319.9999995 magnetization augmentation part 24.5056367 magnetization free energy = -0.505882913747E+03 energy without entropy= -0.505882913747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.3731650E-03 (-0.6761939E-03) number of electron 319.9999995 magnetization augmentation part 24.5045908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 1.0857 free energy = -0.505883286912E+03 energy without entropy= -0.505883286912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1305841E-03 (-0.2018983E-04) number of electron 319.9999995 magnetization augmentation part 24.5035304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 1.0830 1.9274 free energy = -0.505883156328E+03 energy without entropy= -0.505883156328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3217240E-04 (-0.1237499E-04) number of electron 319.9999995 magnetization augmentation part 24.5035304 magnetization free energy = -0.505883124155E+03 energy without entropy= -0.505883124155E+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 -39.0493 2 -39.0493 3 -39.3517 4 -39.3517 5 -95.7414 6 -95.7414 7 -95.7414 8 -95.7414 9 -75.4108 10 -75.4108 11 -75.4108 12 -75.4108 13 -75.3421 14 -75.3421 15 -75.3421 16 -75.3421 17 -75.3400 18 -75.3400 19 -75.3400 20 -75.3400 21 -75.3939 22 -75.3939 23 -75.3939 24 -75.3939 25 -75.3066 26 -75.3066 27 -75.3066 28 -75.3066 29 -75.1442 30 -75.1442 31 -75.1442 32 -75.1442 33 -75.4081 34 -75.4081 35 -75.4081 36 -75.4081 37 -75.7349 38 -75.7349 39 -75.7349 40 -75.7349 41 -75.4303 42 -75.4304 43 -75.4303 44 -75.4304 45 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interactions contributing to vdW energy: 2829270 Edisp (eV): -5.75328 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 458.35506 458.35506 458.35506 Ewald -3658.53895 -3114.95988 -3767.51630 0.00000 -0.00000 994.26706 Hartree 2585.91391 2822.01413 2576.10246 -0.00001 0.00000 410.83958 E(xc) -1473.94137 -1471.52140 -1474.52736 0.00003 0.00000 3.48736 Local -3425.12084 -4129.24463 -3336.09466 0.00018 -0.00001 -1251.88814 n-local -850.46959 -852.59044 -853.08917 -0.00037 0.00013 3.57880 augment 214.68562 210.00158 216.57172 -0.00030 -0.00005 -9.87412 Kinetic 6155.70402 6085.48629 6187.63810 -0.00135 0.00002 -150.98386 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.97019 -7.84146 -8.17381 0.00000 0.00000 0.22229 ------------------------------------------------------------------------------------- Total -1.38233 -0.30075 -0.73397 0.00000 0.00000 -0.35102 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2.95648 0.38320 21.01466 -0.001079 -0.001982 -0.034942 1.31713 0.38320 14.93916 0.001079 -0.001982 0.034942 2.22135 0.68278 3.25336 -0.017933 -0.001210 -0.012773 5.86691 0.68278 8.70239 0.017933 -0.001210 0.012773 8.95738 2.91104 20.67979 0.017933 0.001210 0.012773 5.31181 2.91104 15.23075 -0.017933 0.001210 -0.012773 9.25042 3.16546 3.98596 -0.015362 -0.018324 -0.020659 8.83342 3.16546 7.92650 0.015362 -0.018324 0.020659 1.92830 0.42837 19.94718 0.015362 0.018324 0.020659 2.34531 0.42837 16.00664 -0.015362 0.018324 -0.020659 8.85968 3.52765 1.59790 0.007142 0.000305 -0.021955 9.22416 3.52765 10.31456 -0.007142 0.000305 0.021955 2.31904 0.06617 22.33524 -0.007142 -0.000305 0.021955 1.95456 0.06617 13.61858 0.007142 -0.000305 -0.021955 7.53422 1.88840 2.79958 0.030601 0.019374 0.017995 10.54962 1.88840 9.11288 -0.030601 0.019374 -0.017995 3.64450 1.70542 21.13356 -0.030601 -0.019374 -0.017995 0.62911 1.70542 14.82026 0.030601 -0.019374 0.017995 10.72294 1.58628 1.06891 -0.029679 -0.023445 -0.046525 7.36090 1.58628 10.84356 0.029679 -0.023445 0.046525 0.45578 2.00754 22.86424 0.029679 0.023445 0.046525 3.81783 2.00754 13.08959 -0.029679 0.023445 -0.046525 5.09660 2.35462 1.63516 -0.013331 0.028265 -0.018171 2.99165 2.35462 10.32059 0.013331 0.028265 0.018171 6.08212 1.23920 22.29799 0.013331 -0.028265 0.018171 8.18707 1.23920 13.61255 -0.013331 -0.028265 -0.018171 8.02496 0.39035 0.47305 -0.044600 0.002146 -0.029621 0.06329 0.39035 11.48270 0.044600 0.002146 0.029621 -1.84403 -0.39035 23.48174 0.044600 -0.002146 0.029621 6.11764 -0.39035 12.47209 -0.044600 -0.002146 -0.029621 7.74049 1.06883 6.69555 -0.032437 -0.015241 -0.039761 10.34335 1.06883 5.21691 0.032437 -0.015241 0.039761 3.43823 2.52500 17.23759 0.032437 0.015241 0.039761 0.83538 2.52500 18.71623 -0.032437 0.015241 -0.039761 2.74378 1.76265 6.75817 -0.044286 0.019329 -0.049884 5.34448 1.76265 5.19759 0.044286 0.019329 0.049884 8.43495 1.83117 17.17498 0.044286 -0.019329 0.049884 5.83424 1.83117 18.73556 -0.044286 -0.019329 -0.049884 12.85527 3.17533 4.24851 -0.002689 -0.042705 -0.033922 5.22857 3.17533 7.66396 0.002689 -0.042705 0.033922 -1.67655 0.41850 19.68464 0.002689 0.042705 0.033922 5.95016 0.41850 16.26919 -0.002689 0.042705 -0.033922 1.25595 1.34934 1.91143 -0.026118 0.025232 -0.007461 6.83231 1.34934 10.04432 0.026118 0.025232 0.007461 -0.07281 2.24448 22.06500 0.026118 -0.025232 0.007461 4.34642 2.24448 13.88882 -0.026118 -0.025232 -0.007461 10.10906 2.32712 1.29848 0.022391 -0.024006 0.005928 7.97478 2.32712 10.61399 -0.022391 -0.024006 -0.005928 1.06966 1.26670 22.63467 -0.022391 0.024006 -0.005928 3.20395 1.26670 13.31916 0.022391 0.024006 0.005928 4.60290 1.49910 1.57918 -0.007340 0.000460 0.002910 3.48536 1.49910 10.37657 0.007340 0.000460 -0.002910 6.57583 2.09473 22.35397 0.007340 -0.000460 -0.002910 7.69336 2.09473 13.55657 -0.007340 -0.000460 0.002910 5.91842 2.17383 2.14966 -0.043279 -0.004660 -0.018744 2.16983 2.17383 9.80609 0.043279 -0.004660 0.018744 5.26030 1.41999 21.78348 0.043279 0.004660 0.018744 9.00889 1.41999 14.12706 -0.043279 0.004660 -0.018744 7.75511 0.97903 1.21100 0.020111 0.014885 0.026047 0.33315 0.97903 10.74475 -0.020111 0.014885 -0.026047 3.42362 2.61479 22.72215 -0.020111 -0.014885 -0.026047 10.84557 2.61479 13.18839 0.020111 -0.014885 0.026047 7.25688 0.23784 -0.11905 0.017697 0.003331 -0.024341 0.83138 0.23784 12.07481 -0.017697 0.003331 0.024341 7.73650 3.35599 0.05413 -0.017697 -0.003331 0.024341 10.34734 3.35599 11.85834 0.017697 -0.003331 -0.024341 7.11369 0.72191 7.37976 0.026647 -0.002737 0.043506 0.97457 0.72191 4.57600 -0.026647 -0.002737 -0.043506 4.06503 2.87191 16.55339 -0.026647 0.002737 -0.043506 10.20415 2.87191 19.35715 0.026647 0.002737 0.043506 8.16437 1.86446 7.12432 -0.002263 -0.026606 0.018774 9.91947 1.86446 4.78814 0.002263 -0.026606 -0.018774 3.01436 1.72937 16.80882 0.002263 0.026606 -0.018774 1.25925 1.72937 19.14500 -0.002263 0.026606 0.018774 3.08582 0.95517 7.21537 0.004862 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6364043259 eV energy without entropy= -511.6364043258 energy(sigma->0) = -511.63640433 d Force = 0.1037196E-02[ 0.107E-03, 0.197E-02] d Energy = 0.8518208E-03 0.185E-03 d Force =-0.8847477E+00[-0.885E+00,-0.885E+00] d Ewald =-0.1541617E+01 0.657E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2857615E-03 (-0.7607314E-02) number of electron 319.9999995 magnetization augmentation part 24.4986265 magnetization free energy = -0.505882870566E+03 energy without entropy= -0.505882870566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1348849E-04 (-0.1439683E-03) number of electron 319.9999995 magnetization augmentation part 24.5030243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 1.3178 free energy = -0.505882857078E+03 energy without entropy= -0.505882857078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3243248E-04 (-0.8806937E-05) number of electron 319.9999995 magnetization augmentation part 24.5030243 magnetization free energy = -0.505882824645E+03 energy without entropy= -0.505882824645E+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 -39.0466 2 -39.0466 3 -39.3500 4 -39.3500 5 -95.7392 6 -95.7392 7 -95.7392 8 -95.7392 9 -75.4102 10 -75.4102 11 -75.4102 12 -75.4102 13 -75.3441 14 -75.3441 15 -75.3441 16 -75.3441 17 -75.3354 18 -75.3354 19 -75.3354 20 -75.3354 21 -75.3921 22 -75.3921 23 -75.3921 24 -75.3921 25 -75.3059 26 -75.3059 27 -75.3059 28 -75.3059 29 -75.1442 30 -75.1442 31 -75.1442 32 -75.1442 33 -75.4064 34 -75.4064 35 -75.4064 36 -75.4064 37 -75.7362 38 -75.7362 39 -75.7362 40 -75.7362 41 -75.4295 42 -75.4295 43 -75.4295 44 -75.4295 45 -75.5000 46 -75.5000 47 -75.5000 48 -75.5000 49 -38.8769 50 -38.8769 51 -38.8769 52 -38.8769 53 -38.8253 54 -38.8253 55 -38.8253 56 -38.8253 57 -38.6287 58 -38.6287 59 -38.6287 60 -38.6287 61 -38.7608 62 -38.7608 63 -38.7608 64 -38.7608 65 -39.0422 66 -39.0422 67 -39.0422 68 -39.0422 69 -39.0141 70 -39.0141 71 -39.0141 72 -39.0141 73 -39.1614 74 -39.1615 75 -39.1614 76 -39.1615 77 -38.9274 78 -38.9274 79 -38.9274 80 -38.9274 81 -38.8252 82 -38.8252 83 -38.8252 84 -38.8252 85 -39.0205 86 -39.0205 87 -39.0205 88 -39.0205 89 -39.0578 90 -39.0578 91 -39.0578 92 -39.0578 93 -38.9821 94 -38.9821 95 -38.9821 96 -38.9821 E-fermi : -1.2940 XC(G=0): -8.3184 alpha+bet : -6.7612 Fermi energy: -1.2939597436 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1170 2.00000 2 -24.1159 2.00000 3 -24.1147 2.00000 4 -24.1136 2.00000 5 -20.6226 2.00000 6 -20.6147 2.00000 7 -20.4364 2.00000 8 -20.3948 2.00000 9 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112 -3.7333 2.00000 113 -3.6491 2.00000 114 -3.6306 2.00000 115 -3.5708 2.00000 116 -3.5174 2.00000 117 -3.4589 2.00000 118 -3.4416 2.00000 119 -3.4391 2.00000 120 -3.4329 2.00000 121 -3.4068 2.00000 122 -3.3994 2.00000 123 -3.3866 2.00000 124 -3.3856 2.00000 125 -3.1225 2.00000 126 -3.1132 2.00000 127 -3.0959 2.00000 128 -3.0940 2.00000 129 -2.8596 2.00000 130 -2.8572 2.00000 131 -2.4882 2.00000 132 -2.4831 2.00000 133 -2.4334 2.00000 134 -2.4169 2.00000 135 -2.4094 2.00000 136 -2.3904 2.00000 137 -2.2944 2.00000 138 -2.2585 2.00000 139 -2.2368 2.00000 140 -2.2331 2.00000 141 -2.2045 2.00000 142 -2.1312 2.00000 143 -2.1022 2.00000 144 -2.0542 2.00000 145 -1.8674 2.00000 146 -1.8575 2.00000 147 -1.8559 2.00000 148 -1.8207 2.00000 149 -1.7713 2.00000 150 -1.7658 2.00000 151 -1.7650 2.00000 152 -1.7481 2.00000 153 -1.7464 2.00000 154 -1.7390 2.00000 155 -1.7378 2.00000 156 -1.7302 2.00000 157 -1.6977 2.00000 158 -1.6445 2.00000 159 -1.5808 2.00000 160 -1.5564 2.00000 161 3.8203 0.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6377675929 eV energy without entropy= -511.6377675929 energy(sigma->0) = -511.63776759 d Force = 0.1077070E-02[ 0.944E-03, 0.121E-02] d Energy = 0.1363267E-02-0.286E-03 d Force = 0.1464268E+00[ 0.146E+00, 0.147E+00] d Ewald = 0.1031941E+01-0.886E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001363 1 .order -0.001375 -0.001514 -0.001236 (g-gl).g = 0.869E-02 g.g = 0.883E-02 gl.gl = 0.221E-01 g(Force) = 0.743E-02 g(Stress)= 0.140E-02 ortho = 0.527E-03 gamma = 0.39392 trial = 0.16756 opt step = 0.67024 (harmonic = 0.91241) maximal distance =0.00492958 next E = -511.640525 (d E = -0.00412) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2130563E-02 (-0.6827546E-01) number of electron 319.9999995 magnetization augmentation part 24.4902504 magnetization free energy = -0.505880726514E+03 energy without entropy= -0.505880726514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1062060E-03 (-0.1272695E-02) number of electron 319.9999995 magnetization augmentation part 24.5031722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 1.3218 free energy = -0.505880620308E+03 energy without entropy= -0.505880620308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2697908E-03 (-0.8553030E-04) number of electron 319.9999995 magnetization augmentation part 24.5081580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 1.1207 1.7484 free energy = -0.505880350518E+03 energy without entropy= -0.505880350518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.3946942E-04 (-0.1603846E-04) number of electron 319.9999995 magnetization augmentation part 24.5081580 magnetization free energy = -0.505880311048E+03 energy without entropy= -0.505880311048E+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 -39.0388 2 -39.0388 3 -39.3482 4 -39.3482 5 -95.7362 6 -95.7362 7 -95.7362 8 -95.7362 9 -75.4090 10 -75.4090 11 -75.4090 12 -75.4090 13 -75.3510 14 -75.3510 15 -75.3510 16 -75.3510 17 -75.3213 18 -75.3213 19 -75.3213 20 -75.3213 21 -75.3877 22 -75.3877 23 -75.3877 24 -75.3877 25 -75.2969 26 -75.2969 27 -75.2969 28 -75.2969 29 -75.1398 30 -75.1398 31 -75.1398 32 -75.1398 33 -75.3981 34 -75.3981 35 -75.3981 36 -75.3981 37 -75.7302 38 -75.7302 39 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0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6402520010 eV energy without entropy= -511.6402520010 energy(sigma->0) = -511.64025200 d Force = 0.1738834E-02[ 0.647E-03, 0.283E-02] d Energy = 0.2484408E-02-0.746E-03 d Force = 0.4360257E+00[ 0.434E+00, 0.438E+00] d Ewald = 0.3094466E+01-0.266E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1060461E-01 (-0.2738113E+00) number of electron 319.9999994 magnetization augmentation part 24.4782041 magnetization free energy = -0.505869745907E+03 energy without entropy= -0.505869745907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3823999E-03 (-0.5176599E-02) number of electron 319.9999994 magnetization augmentation part 24.5045256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 1.3058 free energy = -0.505869363507E+03 energy without entropy= -0.505869363507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1034843E-02 (-0.3320073E-03) number of electron 319.9999994 magnetization augmentation part 24.5140960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 1.1220 1.7369 free energy = -0.505868328664E+03 energy without entropy= -0.505868328664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1541837E-03 (-0.6851866E-04) number of electron 319.9999994 magnetization augmentation part 24.5090615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4487 2.2817 1.0323 1.0323 free energy = -0.505868174481E+03 energy without entropy= -0.505868174481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7173949E-06 (-0.8815572E-05) number of electron 319.9999994 magnetization augmentation part 24.5090615 magnetization free energy = -0.505868173763E+03 energy without entropy= -0.505868173763E+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 -39.0222 2 -39.0222 3 -39.3459 4 -39.3459 5 -95.7290 6 -95.7290 7 -95.7290 8 -95.7290 9 -75.4082 10 -75.4082 11 -75.4082 12 -75.4082 13 -75.3648 14 -75.3648 15 -75.3648 16 -75.3648 17 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.89978 -0.00000 11.98751 0.000000 -0.000000 0.000000 4.03765 3.15942 5.97364 0.000000 0.053475 0.000000 7.12541 0.43750 17.94104 -0.000000 -0.053475 -0.000000 8.20527 3.21264 2.92165 -0.028715 0.027690 -0.265200 9.84511 3.21264 8.98542 0.028715 0.027690 0.265200 2.95779 0.38428 20.99303 0.028715 -0.027690 0.265200 1.31795 0.38428 14.92927 -0.028715 -0.027690 -0.265200 2.21472 0.68133 3.24953 -0.057496 0.019349 0.022538 5.86058 0.68133 8.69776 0.057496 0.019349 -0.022538 8.94834 2.91559 20.66516 0.057496 -0.019349 -0.022538 5.30248 2.91559 15.21692 -0.057496 -0.019349 0.022538 9.23248 3.17115 3.98331 0.128111 -0.039087 0.169938 8.81790 3.17115 7.92376 -0.128111 -0.039087 -0.169938 1.93058 0.42578 19.93138 -0.128111 0.039087 -0.169938 2.34516 0.42578 15.99093 0.128111 0.039087 0.169938 8.84210 3.52845 1.59846 0.000238 0.022337 0.021446 9.20828 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0.085706 7.72305 1.06517 6.69082 0.010231 0.145914 0.146655 10.32733 1.06517 5.21625 -0.010231 0.145914 -0.146655 3.44001 2.53176 17.22386 -0.010231 -0.145914 -0.146655 0.83573 2.53176 18.69844 0.010231 -0.145914 0.146655 2.73216 1.76590 6.74845 0.068105 -0.092827 0.051204 5.34314 1.76590 5.19884 -0.068105 -0.092827 -0.051204 8.43090 1.83102 17.16624 -0.068105 0.092827 -0.051204 5.81992 1.83102 18.71584 0.068105 0.092827 0.051204 12.82957 3.17677 4.24286 0.035145 0.152083 0.075158 5.22080 3.17677 7.66421 -0.035145 0.152083 -0.075158 -1.66652 0.42015 19.67182 -0.035145 -0.152083 -0.075158 5.94225 0.42015 16.25048 0.035145 -0.152083 0.075158 1.25317 1.35492 1.90907 -0.050677 0.022198 -0.060408 6.82213 1.35492 10.03822 0.050677 0.022198 0.060408 -0.06519 2.24200 22.04583 0.050677 -0.022198 0.060408 4.34093 2.24200 13.87647 -0.050677 -0.022198 -0.060408 10.08630 2.33092 1.29820 -0.016085 0.009791 0.005443 7.96408 2.33092 10.60887 0.016085 0.009791 -0.005443 1.07676 1.26601 22.61648 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0.71978 4.56230 -0.062486 0.007608 0.033942 4.06093 2.87715 16.52970 -0.062486 -0.007608 0.033942 10.18988 2.87715 19.35239 0.062486 -0.007608 -0.033942 8.14634 1.86720 7.12036 -0.066734 -0.181568 -0.086688 9.90403 1.86720 4.78671 0.066734 -0.181568 0.086688 3.01671 1.72973 16.79432 0.066734 0.181568 0.086688 1.25902 1.72973 19.12798 -0.066734 0.181568 -0.086688 3.07615 0.95915 7.21231 -0.052409 0.098778 -0.047454 4.99915 0.95915 4.73498 0.052409 0.098778 0.047454 8.08691 2.63777 16.70238 0.052409 -0.098778 0.047454 6.16390 2.63777 19.17971 -0.052409 -0.098778 -0.047454 1.86474 1.53742 6.34530 -0.056035 -0.009184 -0.048514 6.21056 1.53742 5.60199 0.056035 -0.009184 0.048514 -0.67676 2.05951 17.60961 0.056035 0.009184 0.048514 4.95250 2.05951 18.31269 -0.056035 0.009184 -0.048514 2.73103 2.35885 3.75707 -0.015792 -0.151747 -0.104237 5.34427 2.35885 8.19022 0.015792 -0.151747 0.104237 -1.54305 1.23808 20.19784 0.015792 0.151747 0.104237 5.81879 1.23808 15.72447 -0.015792 0.151747 -0.104237 7.77968 0.36507 3.66813 0.016722 0.002000 0.031749 0.29562 0.36507 8.27916 -0.016722 0.002000 -0.031749 3.38337 3.23186 20.24656 -0.016722 -0.002000 -0.031749 10.86744 3.23186 15.63553 0.016722 -0.002000 0.031749 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6381530230 eV energy without entropy= -511.6381530230 energy(sigma->0) = -511.63815302 d Force =-0.2891064E-02[-0.707E-02, 0.129E-02] d Energy =-0.2098978E-02-0.792E-03 d Force = 0.8579778E+00[ 0.850E+00, 0.866E+00] d Ewald = 0.6183100E+01-0.533E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1061135E-01 (-0.1440493E+00) number of electron 319.9999994 magnetization augmentation part 24.5301811 magnetization free energy = -0.505878785833E+03 energy without entropy= -0.505878785833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2136926E-03 (-0.2692585E-02) number of electron 319.9999994 magnetization augmentation part 24.5114387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 1.3148 free energy = -0.505878572140E+03 energy without entropy= -0.505878572140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5623189E-03 (-0.1852038E-03) number of electron 319.9999994 magnetization augmentation part 24.5037923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 1.1371 1.7051 free energy = -0.505878009821E+03 energy without entropy= -0.505878009821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8062238E-04 (-0.3573890E-04) number of electron 319.9999994 magnetization augmentation part 24.5037923 magnetization free energy = -0.505877929199E+03 energy without entropy= -0.505877929199E+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 -39.0316 2 -39.0316 3 -39.3518 4 -39.3518 5 -95.7335 6 -95.7335 7 -95.7335 8 -95.7335 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 -75.3117 18 -75.3117 19 -75.3117 20 -75.3117 21 -75.3881 22 -75.3881 23 -75.3881 24 -75.3881 25 -75.2929 26 -75.2929 27 -75.2929 28 -75.2929 29 -75.1391 30 -75.1391 31 -75.1391 32 -75.1391 33 -75.3918 34 -75.3918 35 -75.3918 36 -75.3918 37 -75.7338 38 -75.7338 39 -75.7338 40 -75.7338 41 -75.4250 42 -75.4250 43 -75.4250 44 -75.4250 45 -75.5026 46 -75.5026 47 -75.5026 48 -75.5026 49 -38.8616 50 -38.8616 51 -38.8616 52 -38.8616 53 -38.8118 54 -38.8118 55 -38.8118 56 -38.8118 57 -38.6241 58 -38.6241 59 -38.6241 60 -38.6241 61 -38.7631 62 -38.7631 63 -38.7631 64 -38.7631 65 -39.0263 66 -39.0263 67 -39.0263 68 -39.0263 69 -39.0073 70 -39.0073 71 -39.0073 72 -39.0073 73 -39.1410 74 -39.1411 75 -39.1410 76 -39.1411 77 -38.9075 78 -38.9075 79 -38.9075 80 -38.9075 81 -38.8123 82 -38.8123 83 -38.8123 84 -38.8123 85 -39.0134 86 -39.0133 87 -39.0134 88 -39.0133 89 -39.0899 90 -39.0899 91 -39.0899 92 -39.0899 93 -38.9793 94 -38.9793 95 -38.9793 96 -38.9793 E-fermi : -1.2953 XC(G=0): -8.3229 alpha+bet : -6.7678 Fermi energy: -1.2953446870 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1236 2.00000 2 -24.1224 2.00000 3 -24.1213 2.00000 4 -24.1202 2.00000 5 -20.6141 2.00000 6 -20.6060 2.00000 7 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0.00000 213 10.0722 0.00000 214 10.2055 0.00000 215 10.2404 0.00000 216 10.2594 0.00000 217 10.3210 0.00000 218 10.3866 0.00000 219 10.4021 0.00000 220 10.5032 0.00000 221 10.5860 0.00000 222 10.5875 0.00000 223 10.6202 0.00000 224 10.6989 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1181 2.00000 2 -24.1173 2.00000 3 -24.1165 2.00000 4 -24.1152 2.00000 5 -20.5877 2.00000 6 -20.5856 2.00000 7 -20.4549 2.00000 8 -20.4373 2.00000 9 -20.3499 2.00000 10 -20.3363 2.00000 11 -20.3009 2.00000 12 -20.2739 2.00000 13 -20.2397 2.00000 14 -20.1889 2.00000 15 -20.1694 2.00000 16 -20.1505 2.00000 17 -20.1298 2.00000 18 -20.1009 2.00000 19 -20.0945 2.00000 20 -20.0620 2.00000 21 -20.0518 2.00000 22 -20.0461 2.00000 23 -20.0364 2.00000 24 -19.9565 2.00000 25 -19.9500 2.00000 26 -19.9361 2.00000 27 -19.9108 2.00000 28 -19.8928 2.00000 29 -19.8044 2.00000 30 -19.7946 2.00000 31 -19.7765 2.00000 32 -19.7698 2.00000 33 -19.7449 2.00000 34 -19.7281 2.00000 35 -19.7066 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20.25272 -0.017640 -0.016147 -0.024043 10.87412 3.23137 15.64175 0.017640 -0.016147 0.024043 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6406199250 eV energy without entropy= -511.6406199250 energy(sigma->0) = -511.64061993 d Force = 0.2753968E-02[ 0.377E-03, 0.513E-02] d Energy = 0.2466902E-02 0.287E-03 d Force =-0.6249732E+00[-0.629E+00,-0.621E+00] d Ewald =-0.4487577E+01 0.386E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4299403E-03 (-0.3795063E-02) number of electron 319.9999994 magnetization augmentation part 24.5027900 magnetization free energy = -0.505877579881E+03 energy without entropy= -0.505877579881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3549148E-04 (-0.7329860E-04) number of electron 319.9999994 magnetization augmentation part 24.5027900 magnetization free energy = -0.505877544390E+03 energy without entropy= 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0.395E+02 0.373E+02 -.578E+01 -.459E+02 -.419E+02 0.522E+00 0.639E+01 0.463E+01 0.446E-03 0.427E-03 -.137E-03 ----------------------------------------------------------------------------------------------- 0.161E-10 0.192E-10 0.185E-09 -.122E-12 0.135E-12 -.519E-12 -.611E-14 -.204E-13 0.622E-14 -.359E-10 -.172E-10 0.230E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 -1.90249 -0.00000 11.99160 -0.000000 0.000000 -0.000000 4.03996 3.16052 5.97514 -0.000000 0.042176 -0.000000 7.12868 0.43526 17.94608 0.000000 -0.042176 -0.000000 8.21131 3.21193 2.92015 -0.008311 0.016169 -0.123604 9.85103 3.21193 8.98881 0.008311 0.016169 0.123604 2.95734 0.38384 21.00108 0.008311 -0.016169 0.123604 1.31762 0.38384 14.93241 -0.008311 -0.016169 -0.123604 2.21700 0.68188 3.25092 -0.041449 0.013461 0.008855 5.86293 0.68188 8.69937 0.041449 0.013461 -0.008855 8.95165 2.91390 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-0.062126 0.030766 1.25407 1.35295 1.90982 -0.037442 0.021038 -0.035689 6.82586 1.35295 10.04046 0.037442 0.021038 0.035689 -0.06784 2.24283 22.05272 0.037442 -0.021038 0.035689 4.34279 2.24283 13.88076 -0.037442 -0.021038 -0.035689 10.09446 2.32951 1.29831 0.000897 -0.005901 0.003807 7.96788 2.32951 10.61064 -0.000897 -0.005901 -0.003807 1.07419 1.26627 22.62291 -0.000897 0.005901 -0.003807 3.20076 1.26627 13.31058 0.000897 0.005901 0.003807 4.59346 1.50133 1.57779 -0.017678 -0.017925 -0.001920 3.48647 1.50133 10.37249 0.017678 -0.017925 0.001920 6.57519 2.09445 22.34343 0.017678 0.017925 0.001920 7.68218 2.09445 13.54873 -0.017678 0.017925 -0.001920 5.90867 2.17211 2.14886 -0.015053 -0.000569 -0.003357 2.17125 2.17211 9.80142 0.015053 -0.000569 0.003357 5.25997 1.42366 21.77236 0.015053 0.000569 0.003357 8.99739 1.42366 14.11980 -0.015053 0.000569 -0.003357 7.74362 0.97821 1.21282 0.024800 0.008735 0.005716 0.33630 0.97821 10.73746 -0.024800 0.008735 -0.005716 3.42502 2.61757 22.70841 -0.024800 -0.008735 -0.005716 10.83234 2.61757 13.18376 0.024800 -0.008735 0.005716 7.24388 0.24142 -0.11920 -0.028466 -0.005353 -0.062482 0.83605 0.24142 12.06948 0.028466 -0.005353 0.062482 7.72974 3.35436 0.05722 0.028466 0.005353 0.062482 10.33260 3.35436 11.85174 -0.028466 0.005353 -0.062482 7.10637 0.72056 7.38304 0.046171 0.002443 -0.001625 0.97356 0.72056 4.56724 -0.046171 0.002443 0.001625 4.06228 2.87522 16.53818 -0.046171 -0.002443 0.001625 10.19509 2.87522 19.35398 0.046171 -0.002443 -0.001625 8.15271 1.86591 7.12165 -0.034944 -0.108521 -0.039480 9.90963 1.86591 4.78730 0.034944 -0.108521 0.039480 3.01594 1.72987 16.79957 0.034944 0.108521 0.039480 1.25901 1.72987 19.13392 -0.034944 0.108521 -0.039480 3.07956 0.95783 7.21333 -0.026928 0.048240 -0.014157 5.00036 0.95783 4.73695 0.026928 0.048240 0.014157 8.08908 2.63795 16.70789 0.026928 -0.048240 0.014157 6.16828 2.63795 19.18427 -0.026928 -0.048240 -0.014157 1.86680 1.53827 6.35152 -0.034159 -0.002848 -0.040299 6.21313 1.53827 5.59876 0.034159 -0.002848 0.040299 -0.68057 2.05750 17.61102 0.034159 0.002848 0.040299 4.95552 2.05750 18.32246 -0.034159 0.002848 -0.040299 2.73205 2.35629 3.75980 -0.004534 -0.081640 -0.054934 5.34788 2.35629 8.19048 0.004534 -0.081640 0.054934 -1.54582 1.23949 20.20274 0.004534 0.081640 0.054934 5.82077 1.23949 15.73074 -0.004534 0.081640 -0.054934 7.78423 0.36439 3.66973 0.017092 0.018499 0.021880 0.29570 0.36439 8.28055 -0.017092 0.018499 -0.021880 3.38442 3.23139 20.25149 -0.017092 -0.018499 -0.021880 10.87295 3.23139 15.64067 0.017092 -0.018499 0.021880 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6416978723 eV energy without entropy= -511.6416978723 energy(sigma->0) = -511.64169787 d Force = 0.9565821E-03[ 0.910E-03, 0.100E-02] d Energy = 0.1077947E-02-0.121E-03 d Force = 0.4450270E+00[ 0.445E+00, 0.445E+00] d Ewald = 0.1175284E+01-0.730E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001078 1 .order -0.001086 -0.001079 -0.001092 (g-gl).g = 0.211E-01 g.g = 0.212E-01 gl.gl = 0.883E-02 g(Force) = 0.210E-01 g(Stress)= 0.165E-03 ortho = 0.373E-04 gamma = 2.38565 trial = 0.05082 opt step = 0.20328 (harmonic = 0.20328) maximal distance =0.00398082 next E = -511.645035 (d E = -0.00441) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1166591E-02 (-0.3324498E-01) number of electron 319.9999994 magnetization augmentation part 24.4953412 magnetization free energy = -0.505876413290E+03 energy without entropy= -0.505876413290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3138043E-03 (-0.6085410E-03) number of electron 319.9999994 magnetization augmentation part 24.5066665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 1.3071 free energy = -0.505876099485E+03 energy without entropy= -0.505876099485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1441745E-03 (-0.3904440E-04) number of electron 319.9999994 magnetization augmentation part 24.5096585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 1.1099 1.7133 free energy = -0.505875955311E+03 energy without entropy= -0.505875955311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2088533E-04 (-0.7197567E-05) number of electron 319.9999994 magnetization augmentation part 24.5096585 magnetization free energy = -0.505875934425E+03 energy without entropy= -0.505875934425E+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 -39.0254 2 -39.0254 3 -39.3457 4 -39.3457 5 -95.7305 6 -95.7305 7 -95.7305 8 -95.7305 9 -75.4072 10 -75.4072 11 -75.4072 12 -75.4072 13 -75.3416 14 -75.3416 15 -75.3416 16 -75.3416 17 -75.3152 18 -75.3152 19 -75.3152 20 -75.3152 21 -75.3844 22 -75.3844 23 -75.3844 24 -75.3844 25 -75.2892 26 -75.2892 27 -75.2892 28 -75.2892 29 -75.1370 30 -75.1370 31 -75.1370 32 -75.1370 33 -75.3876 34 -75.3876 35 -75.3876 36 -75.3876 37 -75.7269 38 -75.7269 39 -75.7269 40 -75.7269 41 -75.4143 42 -75.4143 43 -75.4143 44 -75.4143 45 -75.4963 46 -75.4963 47 -75.4963 48 -75.4963 49 -38.8634 50 -38.8634 51 -38.8634 52 -38.8634 53 -38.8081 54 -38.8081 55 -38.8081 56 -38.8081 57 -38.6209 58 -38.6209 59 -38.6209 60 -38.6209 61 -38.7644 62 -38.7644 63 -38.7644 64 -38.7644 65 -39.0254 66 -39.0254 67 -39.0254 68 -39.0254 69 -39.0038 70 -39.0038 71 -39.0038 72 -39.0038 73 -39.1318 74 -39.1318 75 -39.1318 76 -39.1318 77 -38.9066 78 -38.9066 79 -38.9066 80 -38.9066 81 -38.8034 82 -38.8034 83 -38.8034 84 -38.8034 85 -38.9975 86 -38.9975 87 -38.9975 88 -38.9975 89 -39.0814 90 -39.0814 91 -39.0814 92 -39.0814 93 -38.9728 94 -38.9728 95 -38.9728 96 -38.9728 E-fermi : -1.2894 XC(G=0): -8.3261 alpha+bet : -6.7726 Fermi energy: -1.2893561404 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1221 2.00000 2 -24.1210 2.00000 3 -24.1198 2.00000 4 -24.1187 2.00000 5 -20.6098 2.00000 6 -20.6016 2.00000 7 -20.4253 2.00000 8 -20.3801 2.00000 9 -20.3321 2.00000 10 -20.2941 2.00000 11 -20.2149 2.00000 12 -20.2084 2.00000 13 -20.1861 2.00000 14 -20.1613 2.00000 15 -20.1610 2.00000 16 -20.1323 2.00000 17 -20.0829 2.00000 18 -20.0828 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0.572E+01 -.460E+02 0.418E+02 -.517E+00 0.640E+01 -.463E+01 -.120E-03 -.195E-03 0.161E-02 0.520E+01 0.396E+02 0.372E+02 -.572E+01 -.460E+02 -.418E+02 0.517E+00 0.640E+01 0.463E+01 0.120E-03 -.195E-03 -.161E-02 ----------------------------------------------------------------------------------------------- 0.915E-10 0.681E-10 0.153E-09 -.648E-13 -.220E-12 0.419E-12 -.833E-14 -.133E-13 0.355E-14 -.908E-11 -.491E-11 0.389E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.90076 -0.00000 11.98883 -0.000000 -0.000000 0.000000 4.03845 3.16015 5.97410 0.000000 0.045441 -0.000000 7.12651 0.43623 17.94262 -0.000000 -0.045441 -0.000000 8.20727 3.21243 2.91976 0.012053 0.013212 -0.078993 9.84727 3.21243 8.98781 -0.012053 0.013212 0.078993 2.95769 0.38395 20.99696 -0.012053 -0.013212 0.078993 1.31769 0.38395 14.92891 0.012053 -0.013212 -0.078993 2.21519 0.68162 3.25008 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2.00890 13.07801 0.008101 0.031262 -0.013318 5.08420 2.35683 1.63583 -0.036468 0.028315 -0.020561 2.99269 2.35683 10.31237 0.036468 0.028315 0.020561 6.08076 1.23955 22.28089 0.036468 -0.028315 0.020561 8.17227 1.23955 13.60435 -0.036468 -0.028315 -0.020561 8.00742 0.39446 0.47030 0.004086 0.006560 0.031476 0.06947 0.39446 11.47790 -0.004086 0.006560 -0.031476 -1.83128 -0.39446 23.46673 -0.004086 -0.006560 -0.031476 6.10667 -0.39446 12.45913 0.004086 -0.006560 0.031476 7.72521 1.06640 6.69196 -0.014948 0.060092 0.066702 10.32933 1.06640 5.21561 0.014948 0.060092 -0.066702 3.43975 2.52998 17.22476 0.014948 -0.060092 -0.066702 0.83563 2.52998 18.70111 -0.014948 -0.060092 0.066702 2.73393 1.76497 6.74973 0.015749 -0.039218 0.004325 5.34296 1.76497 5.19848 -0.015749 -0.039218 -0.004325 8.43103 1.83142 17.16699 -0.015749 0.039218 -0.004325 5.82200 1.83142 18.71824 0.015749 0.039218 0.004325 12.83298 3.17712 4.24385 0.021473 0.048667 0.030993 5.22156 3.17712 7.66373 -0.021473 0.048667 -0.030993 -1.66802 0.41926 19.67287 -0.021473 -0.048667 -0.030993 5.94340 0.41926 16.25299 0.021473 -0.048667 0.030993 1.25314 1.35431 1.90899 -0.031573 0.014404 -0.031182 6.82375 1.35431 10.03921 0.031573 0.014404 0.031182 -0.06582 2.24207 22.04836 0.031573 -0.014404 0.031182 4.34120 2.24207 13.87751 -0.031573 -0.014404 -0.031182 10.08920 2.33025 1.29829 0.001050 -0.009197 -0.001250 7.96533 2.33025 10.60928 -0.001050 -0.009197 0.001250 1.07576 1.26613 22.61843 -0.001050 0.009197 0.001250 3.19963 1.26613 13.30744 0.001050 0.009197 -0.001250 4.59000 1.50195 1.57729 -0.015166 -0.010097 -0.003803 3.48689 1.50195 10.37091 0.015166 -0.010097 0.003803 6.57496 2.09444 22.33943 0.015166 0.010097 0.003803 7.67807 2.09444 13.54581 -0.015166 0.010097 -0.003803 5.90507 2.17148 2.14853 -0.011365 0.003530 -0.001308 2.17182 2.17148 9.79968 0.011365 0.003530 0.001308 5.25989 1.42490 21.76819 0.011365 -0.003530 0.001308 8.99314 1.42490 14.11704 -0.011365 -0.003530 -0.001308 7.73967 0.97796 1.21346 0.021206 0.011958 0.006160 0.33722 0.97796 10.73475 -0.021206 0.011958 -0.006160 3.42529 2.61842 22.70326 -0.021206 -0.011958 -0.006160 10.82773 2.61842 13.18197 0.021206 -0.011958 0.006160 7.23906 0.24260 -0.11964 -0.026528 -0.003096 -0.058602 0.83783 0.24260 12.06785 0.026528 -0.003096 0.058602 7.72741 3.35378 0.05870 0.026528 0.003096 0.058602 10.32713 3.35378 11.84887 -0.026528 0.003096 -0.058602 7.10400 0.72010 7.38404 0.044364 0.000376 -0.007692 0.97289 0.72010 4.56417 -0.044364 0.000376 0.007692 4.06096 2.87628 16.53268 -0.044364 -0.000376 0.007692 10.19206 2.87628 19.35255 0.044364 -0.000376 -0.007692 8.14827 1.86562 7.12036 -0.025491 -0.094661 -0.036986 9.90627 1.86562 4.78722 0.025491 -0.094661 0.036986 3.01669 1.73076 16.79636 0.025491 0.094661 0.036986 1.25869 1.73076 19.12950 -0.025491 0.094661 -0.036986 3.07718 0.95905 7.21241 -0.028821 0.044735 -0.016575 4.99971 0.95905 4.73579 0.028821 0.044735 0.016575 8.08778 2.63733 16.70431 0.028821 -0.044735 0.016575 6.16525 2.63733 19.18093 -0.028821 -0.044735 -0.016575 1.86520 1.53771 6.34727 -0.028072 -0.003021 -0.035574 6.21169 1.53771 5.60094 0.028072 -0.003021 0.035574 -0.67788 2.05868 17.61008 0.028072 0.003021 0.035574 4.95326 2.05868 18.31578 -0.028072 0.003021 -0.035574 2.73131 2.35704 3.75759 -0.003806 -0.071192 -0.049352 5.34558 2.35704 8.19062 0.003806 -0.071192 0.049352 -1.54400 1.23934 20.19976 0.003806 0.071192 0.049352 5.81938 1.23934 15.72610 -0.003806 0.071192 -0.049352 7.78138 0.36493 3.66891 0.016010 0.019424 0.019402 0.29551 0.36493 8.27929 -0.016010 0.019424 -0.019402 3.38358 3.23145 20.24780 -0.016010 -0.019424 -0.019402 10.86945 3.23145 15.63743 0.016010 -0.019424 0.019402 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6444826169 eV energy without entropy= -511.6444826169 energy(sigma->0) = -511.64448262 d Force = 0.2489947E-02[ 0.225E-02, 0.273E-02] d Energy = 0.2784745E-02-0.295E-03 d Force = 0.1334250E+01[ 0.133E+01, 0.133E+01] d Ewald = 0.3526677E+01-0.219E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3114209E-02 (-0.1341171E+00) number of electron 319.9999993 magnetization augmentation part 24.4832038 magnetization free energy = -0.505872841102E+03 energy without entropy= -0.505872841102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1118757E-02 (-0.2532061E-02) number of electron 319.9999993 magnetization augmentation part 24.5066016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 1.2693 free energy = -0.505871722344E+03 energy without entropy= -0.505871722344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4981522E-03 (-0.1488333E-03) number of electron 319.9999993 magnetization augmentation part 24.5125932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 1.1129 1.6214 free energy = -0.505871224192E+03 energy without entropy= -0.505871224192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7775034E-04 (-0.2731966E-04) number of electron 319.9999993 magnetization augmentation part 24.5125932 magnetization free energy = -0.505871146442E+03 energy without entropy= -0.505871146442E+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 -39.0156 2 -39.0156 3 -39.3386 4 -39.3386 5 -95.7250 6 -95.7250 7 -95.7250 8 -95.7250 9 -75.4047 10 -75.4047 11 -75.4047 12 -75.4047 13 -75.3218 14 -75.3218 15 -75.3218 16 -75.3218 17 -75.3195 18 -75.3195 19 -75.3195 20 -75.3195 21 -75.3808 22 -75.3808 23 -75.3808 24 -75.3808 25 -75.2856 26 -75.2856 27 -75.2856 28 -75.2856 29 -75.1364 30 -75.1364 31 -75.1364 32 -75.1364 33 -75.3811 34 -75.3811 35 -75.3811 36 -75.3811 37 -75.7203 38 -75.7203 39 -75.7203 40 -75.7203 41 -75.3990 42 -75.3990 43 -75.3990 44 -75.3990 45 -75.4886 46 -75.4886 47 -75.4886 48 -75.4886 49 -38.8658 50 -38.8658 51 -38.8658 52 -38.8658 53 -38.8022 54 -38.8022 55 -38.8022 56 -38.8022 57 -38.6173 58 -38.6173 59 -38.6173 60 -38.6173 61 -38.7665 62 -38.7665 63 -38.7665 64 -38.7665 65 -39.0234 66 -39.0234 67 -39.0234 68 -39.0234 69 -38.9965 70 -38.9965 71 -38.9965 72 -38.9965 73 -39.1183 74 -39.1183 75 -39.1183 76 -39.1183 77 -38.9080 78 -38.9080 79 -38.9080 80 -38.9080 81 -38.7910 82 -38.7910 83 -38.7910 84 -38.7910 85 -38.9731 86 -38.9730 87 -38.9731 88 -38.9730 89 -39.0721 90 -39.0722 91 -39.0721 92 -39.0722 93 -38.9668 94 -38.9668 95 -38.9668 96 -38.9668 E-fermi : -1.2807 XC(G=0): -8.3310 alpha+bet : -6.7798 Fermi energy: -1.2806903551 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1197 2.00000 2 -24.1186 2.00000 3 -24.1174 2.00000 4 -24.1163 2.00000 5 -20.6051 2.00000 6 -20.5968 2.00000 7 -20.4216 2.00000 8 -20.3777 2.00000 9 -20.3269 2.00000 10 -20.2903 2.00000 11 -20.2067 2.00000 12 -20.2006 2.00000 13 -20.1789 2.00000 14 -20.1554 2.00000 15 -20.1538 2.00000 16 -20.1273 2.00000 17 -20.0765 2.00000 18 -20.0750 2.00000 19 -20.0749 2.00000 20 -20.0317 2.00000 21 -20.0288 2.00000 22 -19.9971 2.00000 23 -19.9928 2.00000 24 -19.9635 2.00000 25 -19.9467 2.00000 26 -19.9361 2.00000 27 -19.8605 2.00000 28 -19.8483 2.00000 29 -19.8132 2.00000 30 -19.8115 2.00000 31 -19.8024 2.00000 32 -19.7932 2.00000 33 -19.7268 2.00000 34 -19.7255 2.00000 35 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-5.2989 2.00000 88 -5.2747 2.00000 89 -5.1003 2.00000 90 -5.0956 2.00000 91 -4.9124 2.00000 92 -4.8358 2.00000 93 -4.8229 2.00000 94 -4.8158 2.00000 95 -4.7746 2.00000 96 -4.7428 2.00000 97 -4.6940 2.00000 98 -4.6838 2.00000 99 -4.6313 2.00000 100 -4.5106 2.00000 101 -4.5028 2.00000 102 -4.4739 2.00000 103 -4.3552 2.00000 104 -4.3377 2.00000 105 -3.8676 2.00000 106 -3.8377 2.00000 107 -3.7980 2.00000 108 -3.7973 2.00000 109 -3.7822 2.00000 110 -3.7460 2.00000 111 -3.7284 2.00000 112 -3.7217 2.00000 113 -3.6409 2.00000 114 -3.6183 2.00000 115 -3.5566 2.00000 116 -3.5053 2.00000 117 -3.4503 2.00000 118 -3.4330 2.00000 119 -3.4309 2.00000 120 -3.4236 2.00000 121 -3.3977 2.00000 122 -3.3855 2.00000 123 -3.3754 2.00000 124 -3.3744 2.00000 125 -3.1015 2.00000 126 -3.0924 2.00000 127 -3.0899 2.00000 128 -3.0883 2.00000 129 -2.8426 2.00000 130 -2.8402 2.00000 131 -2.4747 2.00000 132 -2.4678 2.00000 133 -2.4259 2.00000 134 -2.4059 2.00000 135 -2.3891 2.00000 136 -2.3666 2.00000 137 -2.2811 2.00000 138 -2.2450 2.00000 139 -2.2188 2.00000 140 -2.2161 2.00000 141 -2.1918 2.00000 142 -2.1104 2.00000 143 -2.0899 2.00000 144 -2.0359 2.00000 145 -1.8433 2.00000 146 -1.8373 2.00000 147 -1.8337 2.00000 148 -1.8036 2.00000 149 -1.7575 2.00000 150 -1.7519 2.00000 151 -1.7504 2.00000 152 -1.7363 2.00000 153 -1.7326 2.00000 154 -1.7278 2.00000 155 -1.7264 2.00000 156 -1.7177 2.00000 157 -1.6800 2.00000 158 -1.6257 2.00000 159 -1.5646 2.00000 160 -1.5392 2.00000 161 3.8447 0.00000 162 4.2768 0.00000 163 4.3217 0.00000 164 5.1522 0.00000 165 5.7054 0.00000 166 6.3336 0.00000 167 6.7938 0.00000 168 6.8781 0.00000 169 6.8870 0.00000 170 7.0795 0.00000 171 7.1000 0.00000 172 7.1758 0.00000 173 7.1935 0.00000 174 7.2242 0.00000 175 7.2760 0.00000 176 7.2991 0.00000 177 7.4186 0.00000 178 7.4244 0.00000 179 7.6038 0.00000 180 7.8042 0.00000 181 7.8318 0.00000 182 7.9177 0.00000 183 7.9778 0.00000 184 8.0192 0.00000 185 8.1456 0.00000 186 8.1677 0.00000 187 8.2220 0.00000 188 8.3166 0.00000 189 8.4945 0.00000 190 8.5139 0.00000 191 8.5663 0.00000 192 8.6399 0.00000 193 8.6616 0.00000 194 8.6937 0.00000 195 8.9637 0.00000 196 8.9777 0.00000 197 8.9876 0.00000 198 9.1494 0.00000 199 9.1499 0.00000 200 9.1529 0.00000 201 9.2158 0.00000 202 9.3169 0.00000 203 9.3905 0.00000 204 9.4796 0.00000 205 9.4915 0.00000 206 9.5644 0.00000 207 9.5684 0.00000 208 9.6104 0.00000 209 9.7663 0.00000 210 9.7730 0.00000 211 9.8220 0.00000 212 9.8260 0.00000 213 10.0989 0.00000 214 10.2252 0.00000 215 10.2630 0.00000 216 10.2776 0.00000 217 10.3427 0.00000 218 10.4088 0.00000 219 10.4259 0.00000 220 10.5280 0.00000 221 10.6027 0.00000 222 10.6133 0.00000 223 10.6481 0.00000 224 10.7263 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1142 2.00000 2 -24.1133 2.00000 3 -24.1125 2.00000 4 -24.1112 2.00000 5 -20.5793 2.00000 6 -20.5771 2.00000 7 -20.4476 2.00000 8 -20.4305 2.00000 9 -20.3400 2.00000 10 -20.3305 2.00000 11 -20.2924 2.00000 12 -20.2601 2.00000 13 -20.2287 2.00000 14 -20.1787 2.00000 15 -20.1537 2.00000 16 -20.1358 2.00000 17 -20.1189 2.00000 18 -20.0931 2.00000 19 -20.0775 2.00000 20 -20.0528 2.00000 21 -20.0489 2.00000 22 -20.0416 2.00000 23 -20.0198 2.00000 24 -19.9487 2.00000 25 -19.9393 2.00000 26 -19.9245 2.00000 27 -19.9023 2.00000 28 -19.8830 2.00000 29 -19.7968 2.00000 30 -19.7880 2.00000 31 -19.7661 2.00000 32 -19.7509 2.00000 33 -19.7321 2.00000 34 -19.7163 2.00000 35 -19.6895 2.00000 36 -19.6831 2.00000 37 -19.6099 2.00000 38 -19.5675 2.00000 39 -19.5414 2.00000 40 -19.5165 2.00000 41 -10.2157 2.00000 42 -10.1633 2.00000 43 -10.1294 2.00000 44 -10.0662 2.00000 45 -8.7156 2.00000 46 -8.6958 2.00000 47 -8.6058 2.00000 48 -8.5655 2.00000 49 -8.5254 2.00000 50 -8.4708 2.00000 51 -8.4341 2.00000 52 -8.3897 2.00000 53 -8.3528 2.00000 54 -8.3431 2.00000 55 -8.3084 2.00000 56 -8.2869 2.00000 57 -8.2205 2.00000 58 -8.2136 2.00000 59 -8.1879 2.00000 60 -8.1290 2.00000 61 -8.1106 2.00000 62 -8.0835 2.00000 63 -8.0355 2.00000 64 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0.153E-09 -.133E-13 0.284E-13 -.782E-13 -.108E-13 0.240E-13 0.178E-14 0.463E-11 0.111E-11 -.348E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -1.89729 -0.00000 11.98329 -0.000000 -0.000000 -0.000000 4.03541 3.15941 5.97202 -0.000000 0.052004 -0.000000 7.12217 0.43817 17.93569 0.000000 -0.052004 -0.000000 8.19919 3.21344 2.91900 0.052245 0.008037 0.008313 9.83974 3.21344 8.98581 -0.052245 0.008037 -0.008313 2.95839 0.38415 20.98872 -0.052245 -0.008037 -0.008313 1.31784 0.38415 14.92191 0.052245 -0.008037 0.008313 2.21158 0.68111 3.24840 -0.035898 0.010274 -0.003854 5.85924 0.68111 8.69565 0.035898 0.010274 0.003854 8.94601 2.91648 20.65931 0.035898 -0.010274 0.003854 5.29834 2.91648 15.21207 -0.035898 -0.010274 -0.003854 9.22797 3.17184 3.98448 0.016216 -0.019742 0.034183 8.81096 3.17184 7.92033 -0.016216 -0.019742 -0.034183 1.92961 0.42575 19.92324 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2.35854 8.19089 0.002650 -0.052997 0.040058 -1.54036 1.23905 20.19379 0.002650 0.052997 0.040058 5.81659 1.23905 15.71683 -0.002650 0.052997 -0.040058 7.77568 0.36601 3.66729 0.013663 0.023158 0.012722 0.29514 0.36601 8.27676 -0.013663 0.023158 -0.012722 3.38190 3.23158 20.24043 -0.013663 -0.023158 -0.012722 10.86245 3.23158 15.63096 0.013663 -0.023158 0.012722 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6485124703 eV energy without entropy= -511.6485124703 energy(sigma->0) = -511.64851247 d Force = 0.3530582E-02[ 0.256E-02, 0.450E-02] d Energy = 0.4029853E-02-0.499E-03 d Force = 0.2665406E+01[ 0.266E+01, 0.267E+01] d Ewald = 0.7057472E+01-0.439E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9315678E-02 (-0.5362858E+00) number of electron 319.9999993 magnetization augmentation part 24.4597140 magnetization free energy = -0.505861908514E+03 energy without entropy= -0.505861908514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4545643E-02 (-0.1019334E-01) number of electron 319.9999993 magnetization augmentation part 24.5068619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 1.2643 free energy = -0.505857362871E+03 energy without entropy= -0.505857362871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1981274E-02 (-0.5820257E-03) number of electron 319.9999993 magnetization augmentation part 24.5183031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 1.1113 1.6370 free energy = -0.505855381597E+03 energy without entropy= -0.505855381597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3157485E-03 (-0.1141730E-03) number of electron 319.9999993 magnetization augmentation part 24.5114221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 2.1962 1.0208 1.0208 free energy = -0.505855065849E+03 energy without entropy= -0.505855065849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1766355E-04 (-0.1492976E-04) number of electron 319.9999993 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0.537E+01 -.460E+02 0.415E+02 -.490E+00 0.643E+01 -.461E+01 -.305E-03 0.414E-03 0.362E-02 0.487E+01 0.396E+02 0.368E+02 -.537E+01 -.460E+02 -.415E+02 0.490E+00 0.643E+01 0.461E+01 0.305E-03 0.414E-03 -.362E-02 ----------------------------------------------------------------------------------------------- 0.422E-11 0.188E-10 0.190E-10 -.631E-13 0.163E-12 0.391E-12 0.184E-13 -.888E-14 -.888E-14 0.359E-11 0.538E-13 0.697E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.89036 -0.00000 11.97220 0.000000 -0.000000 -0.000000 4.02934 3.15794 5.96787 0.000000 0.064304 -0.000000 7.11349 0.44207 17.92184 -0.000000 -0.064304 -0.000000 8.18303 3.21544 2.91747 0.134491 -0.003105 0.187417 9.82468 3.21544 8.98181 -0.134491 -0.003105 -0.187417 2.95980 0.38456 20.97224 -0.134491 0.003105 -0.187417 1.31815 0.38456 14.90790 0.134491 0.003105 0.187417 2.20435 0.68009 3.24506 -0.033312 0.005862 -0.020919 5.85433 0.68009 8.69069 0.033312 0.005862 0.020919 8.93848 2.91992 20.64466 0.033312 -0.005862 0.020919 5.28851 2.91992 15.19903 -0.033312 -0.005862 -0.020919 9.21318 3.17565 3.98450 -0.043691 -0.004988 -0.032122 8.79453 3.17565 7.91479 0.043691 -0.004988 0.032122 1.92965 0.42435 19.90521 0.043691 0.004988 0.032122 2.34830 0.42435 15.97493 -0.043691 0.004988 -0.032122 8.81990 3.52949 1.59925 0.060361 0.087458 -0.151719 9.18782 3.52949 10.30004 -0.060361 0.087458 0.151719 2.32294 0.07051 22.29046 -0.060361 -0.087458 0.151719 1.95502 0.07051 13.58968 0.060361 -0.087458 -0.151719 7.50701 1.89039 2.80068 -0.082563 -0.064650 0.012894 10.50071 1.89039 9.09861 0.082563 -0.064650 -0.012894 3.63583 1.70962 21.08903 0.082563 0.064650 -0.012894 0.64213 1.70962 14.79110 -0.082563 0.064650 0.012894 10.66482 1.58787 1.06835 -0.009118 0.031396 -0.003699 7.34290 1.58787 10.83094 0.009118 0.031396 0.003699 0.47802 2.01214 22.82136 0.009118 -0.031396 0.003699 3.79994 2.01214 13.05878 -0.009118 -0.031396 -0.003699 5.06376 2.36128 1.63607 -0.070312 -0.043703 0.000416 2.99491 2.36128 10.29967 0.070312 -0.043703 -0.000416 6.07907 1.23873 22.25364 0.070312 0.043703 -0.000416 8.14792 1.23873 13.59004 -0.070312 0.043703 0.000416 7.97962 0.40129 0.46709 0.019333 -0.030557 0.014215 0.07905 0.40129 11.46865 -0.019333 -0.030557 -0.014215 -1.81131 -0.40129 23.44085 -0.019333 0.030557 -0.014215 6.08926 -0.40129 12.43929 0.019333 0.030557 0.014215 7.70076 1.06479 6.68782 -0.046296 -0.018226 0.074108 10.30695 1.06479 5.21147 0.046296 -0.018226 -0.074108 3.44207 2.53522 17.20189 0.046296 0.018226 -0.074108 0.83588 2.53522 18.67824 -0.046296 0.018226 0.074108 2.71916 1.76711 6.73644 -0.002351 -0.019772 -0.007299 5.33952 1.76711 5.19930 0.002351 -0.019772 0.007299 8.42368 1.83290 17.15327 0.002351 0.019772 0.007299 5.80331 1.83290 18.69041 -0.002351 0.019772 -0.007299 12.79794 3.18152 4.23724 0.033115 -0.028740 0.041268 5.20977 3.18152 7.66204 -0.033115 -0.028740 -0.041268 -1.65511 0.41848 19.65247 -0.033115 0.028740 -0.041268 5.93306 0.41848 16.22767 0.033115 0.028740 0.041268 1.24754 1.36247 1.90400 0.005673 -0.026409 -0.001809 6.81114 1.36247 10.03174 -0.005673 -0.026409 0.001809 -0.05374 2.23753 22.02216 -0.005673 0.026409 0.001809 4.33169 2.23753 13.85797 0.005673 0.026409 -0.001809 10.05769 2.33466 1.29816 0.001076 -0.029706 -0.031571 7.95002 2.33466 10.60112 -0.001076 -0.029706 0.031571 1.08514 1.26534 22.59155 -0.001076 0.029706 0.031571 3.19281 1.26534 13.28859 0.001076 0.029706 -0.031571 4.56927 1.50564 1.57429 -0.002753 0.033055 -0.014752 3.48941 1.50564 10.36145 0.002753 0.033055 0.014752 6.57357 2.09437 22.31542 0.002753 -0.033055 0.014752 7.65342 2.09437 13.52826 -0.002753 -0.033055 -0.014752 5.88348 2.16766 2.14653 0.014538 0.027398 0.013013 2.17519 2.16766 9.78921 -0.014538 0.027398 -0.013013 5.25935 1.43234 21.74318 -0.014538 -0.027398 -0.013013 8.96764 1.43234 14.10050 0.014538 -0.027398 0.013013 7.71593 0.97646 1.21730 -0.001240 0.032038 0.010159 0.34275 0.97646 10.71844 0.001240 0.032038 -0.010159 3.42690 2.62355 22.67241 0.001240 -0.032038 -0.010159 10.80008 2.62355 13.17127 -0.001240 -0.032038 0.010159 7.21015 0.24970 -0.12231 -0.014853 0.010402 -0.035238 0.84853 0.24970 12.05805 0.014853 0.010402 0.035238 7.71341 3.35031 0.06762 0.014853 -0.010402 0.035238 10.29430 3.35031 11.83166 -0.014853 -0.010402 -0.035238 7.08977 0.71737 7.38999 0.034979 -0.009814 -0.046744 0.96891 0.71737 4.54575 -0.034979 -0.009814 0.046744 4.05307 2.88264 16.49972 -0.034979 0.009814 0.046744 10.17392 2.88264 19.34396 0.034979 0.009814 -0.046744 8.12165 1.86390 7.11257 0.034732 -0.004917 -0.018679 9.88606 1.86390 4.78671 -0.034732 -0.004917 0.018679 3.02118 1.73610 16.77714 -0.034732 0.004917 0.018679 1.25677 1.73610 19.10300 0.034732 0.004917 -0.018679 3.06293 0.96638 7.20689 -0.038159 0.017712 -0.028688 4.99575 0.96638 4.72885 0.038159 0.017712 0.028688 8.07991 2.63362 16.68282 0.038159 -0.017712 0.028688 6.14708 2.63362 19.16086 -0.038159 -0.017712 -0.028688 1.85559 1.53429 6.32175 0.012828 -0.002787 -0.003020 6.20308 1.53429 5.61399 -0.012828 -0.002787 0.003020 -0.66180 2.06571 17.60442 -0.012828 0.002787 0.003020 4.93975 2.06571 18.27572 0.012828 0.002787 -0.003020 2.72687 2.36153 3.74431 -0.000027 -0.015355 -0.020692 5.33180 2.36153 8.19143 0.000027 -0.015355 0.020692 -1.53307 1.23847 20.18186 0.000027 0.015355 0.020692 5.81103 1.23847 15.69828 -0.000027 0.015355 -0.020692 7.76428 0.36818 3.66404 0.009148 0.029653 0.000299 0.29440 0.36818 8.27170 -0.009148 0.029653 -0.000299 3.37855 3.23183 20.22567 -0.009148 -0.029653 -0.000299 10.84843 3.23183 15.61801 0.009148 -0.029653 0.000299 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6501599226 eV energy without entropy= -511.6501599226 energy(sigma->0) = -511.65015992 d Force = 0.1440933E-02[-0.223E-02, 0.512E-02] d Energy = 0.1647452E-02-0.207E-03 d Force = 0.5317552E+01[ 0.531E+01, 0.532E+01] d Ewald = 0.1413067E+02-0.881E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6488824E-02 (-0.4992238E-01) number of electron 319.9999993 magnetization augmentation part 24.5278244 magnetization free energy = -0.505861554673E+03 energy without entropy= -0.505861554673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4563739E-03 (-0.9255391E-03) number of electron 319.9999993 magnetization augmentation part 24.5135922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 1.2809 free energy = -0.505861098299E+03 energy without entropy= -0.505861098299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1859075E-03 (-0.5987359E-04) number of electron 319.9999993 magnetization augmentation part 24.5095890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 1.1284 1.5853 free energy = -0.505860912391E+03 energy without entropy= -0.505860912391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2913280E-04 (-0.9726377E-05) number of electron 319.9999993 magnetization augmentation part 24.5095890 magnetization free energy = -0.505860883258E+03 energy without entropy= -0.505860883258E+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 -39.0064 2 -39.0064 3 -39.3271 4 -39.3271 5 -95.7164 6 -95.7164 7 -95.7164 8 -95.7164 9 -75.4021 10 -75.4021 11 -75.4021 12 -75.4021 13 -75.2919 14 -75.2919 15 -75.2919 16 -75.2919 17 -75.3269 18 -75.3269 19 -75.3269 20 -75.3269 21 -75.3781 22 -75.3781 23 -75.3781 24 -75.3781 25 -75.2876 26 -75.2876 27 -75.2876 28 -75.2876 29 -75.1423 30 -75.1423 31 -75.1423 32 -75.1423 33 -75.3758 34 -75.3758 35 -75.3758 36 -75.3758 37 -75.7113 38 -75.7113 39 -75.7113 40 -75.7113 41 -75.3736 42 -75.3736 43 -75.3736 44 -75.3736 45 -75.4782 46 -75.4782 47 -75.4782 48 -75.4782 49 -38.8733 50 -38.8733 51 -38.8733 52 -38.8733 53 -38.7991 54 -38.7991 55 -38.7991 56 -38.7991 57 -38.6197 58 -38.6197 59 -38.6197 60 -38.6197 61 -38.7735 62 -38.7735 63 -38.7735 64 -38.7735 65 -39.0241 66 -39.0241 67 -39.0241 68 -39.0241 69 -38.9885 70 -38.9885 71 -38.9885 72 -38.9885 73 -39.0959 74 -39.0959 75 -39.0959 76 -39.0959 77 -38.9087 78 -38.9087 79 -38.9087 80 -38.9087 81 -38.7700 82 -38.7699 83 -38.7700 84 -38.7699 85 -38.9312 86 -38.9312 87 -38.9312 88 -38.9312 89 -39.0632 90 -39.0632 91 -39.0632 92 -39.0632 93 -38.9614 94 -38.9614 95 -38.9614 96 -38.9614 E-fermi : -1.2847 XC(G=0): -8.3382 alpha+bet : -6.7898 Fermi energy: -1.2847427720 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1165 2.00000 2 -24.1154 2.00000 3 -24.1141 2.00000 4 -24.1130 2.00000 5 -20.5971 2.00000 6 -20.5886 2.00000 7 -20.4175 2.00000 8 -20.3734 2.00000 9 -20.3229 2.00000 10 -20.2863 2.00000 11 -20.1984 2.00000 12 -20.1926 2.00000 13 -20.1700 2.00000 14 -20.1488 2.00000 15 -20.1431 2.00000 16 -20.1213 2.00000 17 -20.0709 2.00000 18 -20.0682 2.00000 19 -20.0640 2.00000 20 -20.0171 2.00000 21 -20.0115 2.00000 22 -19.9919 2.00000 23 -19.9793 2.00000 24 -19.9614 2.00000 25 -19.9400 2.00000 26 -19.9293 2.00000 27 -19.8582 2.00000 28 -19.8479 2.00000 29 -19.8051 2.00000 30 -19.8013 2.00000 31 -19.7937 2.00000 32 -19.7800 2.00000 33 -19.7269 2.00000 34 -19.7252 2.00000 35 -19.7223 2.00000 36 -19.7174 2.00000 37 -19.6783 2.00000 38 -19.6525 2.00000 39 -19.6418 2.00000 40 -19.6192 2.00000 41 -9.9954 2.00000 42 -9.9618 2.00000 43 -9.9344 2.00000 44 -9.8987 2.00000 45 -8.7366 2.00000 46 -8.7267 2.00000 47 -8.6274 2.00000 48 -8.6019 2.00000 49 -8.5923 2.00000 50 -8.5659 2.00000 51 -8.5192 2.00000 52 -8.5178 2.00000 53 -8.4241 2.00000 54 -8.4103 2.00000 55 -8.3749 2.00000 56 -8.3222 2.00000 57 -8.2990 2.00000 58 -8.2912 2.00000 59 -8.2329 2.00000 60 -8.1891 2.00000 61 -8.0281 2.00000 62 -8.0168 2.00000 63 -8.0024 2.00000 64 -7.9512 2.00000 65 -7.8831 2.00000 66 -7.8644 2.00000 67 -7.8575 2.00000 68 -7.8440 2.00000 69 -7.2427 2.00000 70 -7.2283 2.00000 71 -7.1949 2.00000 72 -7.1932 2.00000 73 -7.0210 2.00000 74 -6.9550 2.00000 75 -6.8093 2.00000 76 -6.7167 2.00000 77 -6.5907 2.00000 78 -6.5669 2.00000 79 -6.4582 2.00000 80 -6.4493 2.00000 81 -5.9796 2.00000 82 -5.9769 2.00000 83 -5.9410 2.00000 84 -5.9198 2.00000 85 -5.4773 2.00000 86 -5.4605 2.00000 87 -5.2887 2.00000 88 -5.2627 2.00000 89 -5.0965 2.00000 90 -5.0899 2.00000 91 -4.9123 2.00000 92 -4.8401 2.00000 93 -4.8145 2.00000 94 -4.7997 2.00000 95 -4.7562 2.00000 96 -4.7410 2.00000 97 -4.7003 2.00000 98 -4.6854 2.00000 99 -4.6179 2.00000 100 -4.5020 2.00000 101 -4.4990 2.00000 102 -4.4629 2.00000 103 -4.3614 2.00000 104 -4.3395 2.00000 105 -3.8562 2.00000 106 -3.8324 2.00000 107 -3.7943 2.00000 108 -3.7937 2.00000 109 -3.7769 2.00000 110 -3.7389 2.00000 111 -3.7227 2.00000 112 -3.7096 2.00000 113 -3.6396 2.00000 114 -3.6138 2.00000 115 -3.5493 2.00000 116 -3.4972 2.00000 117 -3.4467 2.00000 118 -3.4279 2.00000 119 -3.4269 2.00000 120 -3.4190 2.00000 121 -3.3909 2.00000 122 -3.3776 2.00000 123 -3.3686 2.00000 124 -3.3669 2.00000 125 -3.0850 2.00000 126 -3.0835 2.00000 127 -3.0821 2.00000 128 -3.0756 2.00000 129 -2.8419 2.00000 130 -2.8395 2.00000 131 -2.4610 2.00000 132 -2.4520 2.00000 133 -2.4271 2.00000 134 -2.4067 2.00000 135 -2.3816 2.00000 136 -2.3607 2.00000 137 -2.2764 2.00000 138 -2.2401 2.00000 139 -2.2041 2.00000 140 -2.2009 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-.266E-14 0.654E-11 0.299E-11 -.130E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.89248 -0.00000 11.97558 0.000000 0.000000 0.000000 4.03119 3.15839 5.96914 0.000000 0.059860 0.000000 7.11614 0.44088 17.92607 -0.000000 -0.059860 0.000000 8.18796 3.21483 2.91794 0.111952 0.000175 0.139374 9.82928 3.21483 8.98303 -0.111952 0.000175 -0.139374 2.95937 0.38444 20.97727 -0.111952 -0.000175 -0.139374 1.31805 0.38444 14.91218 0.111952 -0.000175 0.139374 2.20656 0.68040 3.24608 -0.038391 0.006524 -0.019054 5.85583 0.68040 8.69220 0.038391 0.006524 0.019054 8.94078 2.91887 20.64913 0.038391 -0.006524 0.019054 5.29151 2.91887 15.20301 -0.038391 -0.006524 -0.019054 9.21769 3.17449 3.98449 -0.024119 -0.008679 -0.013532 8.79955 3.17449 7.91648 0.024119 -0.008679 0.013532 1.92964 0.42478 19.91071 0.024119 0.008679 0.013532 2.34779 0.42478 15.97873 -0.024119 0.008679 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0.025843 0.026201 5.81273 1.23865 15.70394 -0.000607 0.025843 -0.026201 7.76776 0.36752 3.66503 0.010527 0.026825 0.004805 0.29462 0.36752 8.27325 -0.010527 0.026825 -0.004805 3.37958 3.23175 20.23018 -0.010527 -0.026825 -0.004805 10.85271 3.23175 15.62196 0.010527 -0.026825 0.004805 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6505633340 eV energy without entropy= -511.6505633340 energy(sigma->0) = -511.65056333 d Force = 0.2794583E-03[-0.122E-03, 0.681E-03] d Energy = 0.4034114E-03-0.124E-03 d Force =-0.1626837E+01[-0.163E+01,-0.163E+01] d Ewald =-0.4318225E+01 0.269E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2459880E-02 (-0.8239302E-01) number of electron 319.9999993 magnetization augmentation part 24.4927291 magnetization free energy = -0.505858452511E+03 energy without entropy= -0.505858452511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1054043E-03 (-0.1766693E-02) number of electron 319.9999993 magnetization augmentation part 24.5088646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 1.1742 free energy = -0.505858347107E+03 energy without entropy= -0.505858347107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3593017E-03 (-0.7433799E-04) number of electron 319.9999993 magnetization augmentation part 24.5116793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 1.0577 1.6460 free energy = -0.505857987806E+03 energy without entropy= -0.505857987806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.5761160E-04 (-0.2120860E-04) number of electron 319.9999993 magnetization augmentation part 24.5116793 magnetization free energy = -0.505857930194E+03 energy without entropy= -0.505857930194E+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 -38.9939 2 -38.9939 3 -39.3268 4 -39.3268 5 -95.7170 6 -95.7170 7 -95.7170 8 -95.7170 9 -75.3980 10 -75.3980 11 -75.3980 12 -75.3980 13 -75.3062 14 -75.3062 15 -75.3062 16 -75.3062 17 -75.3162 18 -75.3162 19 -75.3162 20 -75.3162 21 -75.3707 22 -75.3707 23 -75.3707 24 -75.3707 25 -75.2771 26 -75.2771 27 -75.2771 28 -75.2771 29 -75.1325 30 -75.1325 31 -75.1325 32 -75.1325 33 -75.3620 34 -75.3621 35 -75.3620 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0.004408 0.024607 -0.008279 8.12052 1.86363 7.11195 0.032299 0.000179 -0.012657 9.88476 1.86363 4.78657 -0.032299 0.000179 0.012657 3.01991 1.73656 16.77757 -0.032299 -0.000179 0.012657 1.25567 1.73656 19.10296 0.032299 -0.000179 -0.012657 3.06158 0.96687 7.20664 -0.033361 0.003772 -0.020590 4.99565 0.96687 4.72887 0.033361 0.003772 0.020590 8.07885 2.63331 16.68288 0.033361 -0.003772 0.020590 6.14478 2.63331 19.16065 -0.033361 -0.003772 -0.020590 1.85491 1.53419 6.32111 0.011238 -0.003570 -0.003553 6.20232 1.53419 5.61440 -0.011238 -0.003570 0.003553 -0.66253 2.06599 17.60541 -0.011238 0.003570 0.003553 4.93811 2.06599 18.27512 0.011238 0.003570 -0.003553 2.72644 2.36143 3.74366 0.003156 0.002479 -0.006616 5.33078 2.36143 8.19185 -0.003156 0.002479 0.006616 -1.53406 1.23875 20.18286 -0.003156 -0.002479 0.006616 5.80965 1.23875 15.69767 0.003156 -0.002479 -0.006616 7.76353 0.36857 3.66364 0.009934 0.014249 0.012248 0.29370 0.36857 8.27188 -0.009934 0.014249 -0.012248 3.37690 3.23161 20.22589 -0.009934 -0.014249 -0.012248 10.84673 3.23161 15.61765 0.009934 -0.014249 0.012248 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6538119605 eV energy without entropy= -511.6538119605 energy(sigma->0) = -511.65381196 d Force = 0.3237611E-02[ 0.188E-02, 0.460E-02] d Energy = 0.3248627E-02-0.110E-04 d Force = 0.4701824E+01[ 0.469E+01, 0.471E+01] d Ewald = 0.7434219E+01-0.273E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003249 1 .order -0.003255 -0.004571 -0.001938 (g-gl).g = 0.199E-01 g.g = 0.201E-01 gl.gl = 0.212E-01 g(Force) = 0.196E-01 g(Stress)= 0.485E-03 ortho = 0.712E-05 gamma = 0.94099 trial = 0.22704 opt step = 0.39423 (harmonic = 0.39423) maximal distance =0.00745600 next E = -511.654532 (d E = -0.00397) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3625034E-02 (-0.4451136E-01) number of electron 319.9999993 magnetization augmentation part 24.4959764 magnetization free energy = -0.505854362771E+03 energy without entropy= -0.505854362771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.5874036E-04 (-0.9461889E-03) number of electron 319.9999993 magnetization augmentation part 24.5079513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1925 1.1925 free energy = -0.505854304031E+03 energy without entropy= -0.505854304031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1909457E-03 (-0.4010951E-04) number of electron 319.9999993 magnetization augmentation part 24.5100317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 1.0421 1.6931 free energy = -0.505854113085E+03 energy without entropy= -0.505854113085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3160182E-04 (-0.1115993E-04) number of electron 319.9999993 magnetization augmentation part 24.5100317 magnetization free energy = -0.505854081483E+03 energy without entropy= -0.505854081483E+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 -38.9823 2 -38.9823 3 -39.3297 4 -39.3297 5 -95.7161 6 -95.7161 7 -95.7161 8 -95.7161 9 -75.3952 10 -75.3952 11 -75.3952 12 -75.3952 13 -75.3167 14 -75.3167 15 -75.3167 16 -75.3167 17 -75.3079 18 -75.3079 19 -75.3079 20 -75.3079 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0.288E-03 -.273E-02 0.728E+01 -.413E+02 0.370E+02 -.828E+01 0.480E+02 -.412E+02 0.100E+01 -.674E+01 0.415E+01 -.118E-03 0.288E-03 0.273E-02 0.480E+01 -.395E+02 0.367E+02 -.529E+01 0.459E+02 -.413E+02 0.485E+00 -.641E+01 0.458E+01 0.123E-03 0.235E-03 0.270E-02 -.480E+01 -.395E+02 -.367E+02 0.529E+01 0.459E+02 0.413E+02 -.485E+00 -.641E+01 -.458E+01 -.123E-03 0.235E-03 -.270E-02 -.480E+01 0.395E+02 -.367E+02 0.529E+01 -.459E+02 0.413E+02 -.485E+00 0.641E+01 -.458E+01 -.123E-03 -.235E-03 -.270E-02 0.480E+01 0.395E+02 0.367E+02 -.529E+01 -.459E+02 -.413E+02 0.485E+00 0.641E+01 0.458E+01 0.123E-03 -.235E-03 0.270E-02 ----------------------------------------------------------------------------------------------- 0.153E-09 0.865E-10 0.111E-09 0.169E-13 0.142E-13 0.348E-12 -.755E-14 0.000E+00 0.355E-14 -.145E-10 -.105E-10 -.308E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.88960 -0.00000 11.97025 0.000000 -0.000000 0.000000 4.02672 3.15873 5.96674 -0.000000 0.054392 0.000000 7.10863 0.44212 17.91860 0.000000 -0.054392 0.000000 8.17973 3.21616 2.91901 -0.005342 -0.005449 -0.058803 9.81673 3.21616 8.97771 0.005342 -0.005449 0.058803 2.95561 0.38470 20.96634 0.005342 0.005449 0.058803 1.31861 0.38470 14.90764 -0.005342 0.005449 -0.058803 2.20101 0.67992 3.24375 0.020423 -0.027914 -0.016284 5.85243 0.67992 8.68973 -0.020423 -0.027914 0.016284 8.93434 2.92093 20.64160 -0.020423 0.027914 0.016284 5.28292 2.92093 15.19561 0.020423 0.027914 -0.016284 9.20757 3.17675 3.98358 0.035585 -0.005814 0.047017 8.78890 3.17675 7.91313 -0.035585 -0.005814 -0.047017 1.92778 0.42411 19.90176 -0.035585 0.005814 -0.047017 2.34645 0.42411 15.97221 0.035585 0.005814 0.047017 8.81556 3.53126 1.59611 0.009656 0.046395 -0.007006 9.18090 3.53126 10.30060 -0.009656 0.046395 0.007006 2.31978 0.06959 22.28923 -0.009656 -0.046395 0.007006 1.95444 0.06959 13.58474 0.009656 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17.19719 -0.006350 0.018583 0.009921 0.83298 2.53642 18.67678 0.006350 0.018583 -0.009921 2.71535 1.76719 6.73402 -0.011366 0.020217 -0.027955 5.33808 1.76719 5.19946 0.011366 0.020217 0.027955 8.42000 1.83366 17.15132 0.011366 -0.020217 0.027955 5.79726 1.83366 18.68588 -0.011366 -0.020217 -0.027955 12.79067 3.18227 4.23553 0.024685 -0.042733 -0.004170 5.20579 3.18227 7.66118 -0.024685 -0.042733 0.004170 -1.65533 0.41859 19.64981 -0.024685 0.042733 0.004170 5.92955 0.41859 16.22416 0.024685 0.042733 -0.004170 1.24613 1.36382 1.90291 0.010168 -0.031886 -0.003970 6.80731 1.36382 10.03057 -0.010168 -0.031886 0.003970 -0.05381 2.23703 22.01920 -0.010168 0.031886 0.003970 4.32804 2.23703 13.85477 0.010168 0.031886 -0.003970 10.05095 2.33514 1.29662 -0.020723 -0.003990 -0.030655 7.94551 2.33514 10.60009 0.020723 -0.003990 0.030655 1.08439 1.26572 22.58872 0.020723 0.003990 0.030655 3.18983 1.26572 13.28525 -0.020723 0.003990 -0.030655 4.56469 1.50691 1.57308 -0.030734 -0.015590 -0.021345 3.48874 1.50691 10.36039 0.030734 -0.015590 0.021345 6.57066 2.09394 22.31226 0.030734 0.015590 0.021345 7.64660 2.09394 13.52495 -0.030734 0.015590 -0.021345 5.87893 2.16739 2.14587 -0.016448 0.037885 -0.007946 2.17451 2.16739 9.78761 0.016448 0.037885 0.007946 5.25642 1.43347 21.73947 0.016448 -0.037885 0.007946 8.96084 1.43347 14.09773 -0.016448 -0.037885 -0.007946 7.71087 0.97673 1.21750 0.002582 0.019928 -0.010744 0.34256 0.97673 10.71598 -0.002582 0.019928 0.010744 3.42448 2.62413 22.66784 -0.002582 -0.019928 0.010744 10.79278 2.62413 13.16936 0.002582 -0.019928 -0.010744 7.20382 0.25130 -0.12446 0.016485 0.018774 -0.011126 0.84961 0.25130 12.05794 -0.016485 0.018774 0.011126 7.71073 3.34956 0.06931 -0.016485 -0.018774 0.011126 10.28574 3.34956 11.82740 0.016485 -0.018774 -0.011126 7.08658 0.71669 7.39036 -0.019832 -0.036844 0.015007 0.96685 0.71669 4.54312 0.019832 -0.036844 -0.015007 4.04877 2.88417 16.49498 0.019832 0.036844 -0.015007 10.16849 2.88417 19.34222 -0.019832 0.036844 0.015007 8.11569 1.86316 7.11033 0.039587 0.017508 -0.004761 9.88077 1.86316 4.78638 -0.039587 0.017508 0.004761 3.01965 1.73769 16.77501 -0.039587 -0.017508 0.004761 1.25457 1.73769 19.09896 0.039587 -0.017508 -0.004761 3.05845 0.96833 7.20563 -0.031715 -0.010144 -0.016067 4.99498 0.96833 4.72785 0.031715 -0.010144 0.016067 8.07689 2.63252 16.67971 0.031715 0.010144 0.016067 6.14037 2.63252 19.15749 -0.031715 0.010144 -0.016067 1.85297 1.53360 6.31682 0.016709 -0.003936 0.001483 6.20046 1.53360 5.61666 -0.016709 -0.003936 -0.001483 -0.66066 2.06725 17.60529 -0.016709 0.003936 -0.001483 4.93488 2.06725 18.26868 0.016709 0.003936 0.001483 2.72547 2.36203 3.74119 0.006180 0.023789 0.007333 5.32797 2.36203 8.19229 -0.006180 0.023789 -0.007333 -1.53315 1.23883 20.18092 -0.006180 -0.023789 -0.007333 5.80738 1.23883 15.69305 0.006180 -0.023789 0.007333 7.76042 0.36935 3.66261 0.009583 0.004922 0.017248 0.29301 0.36935 8.27087 -0.009583 0.004922 -0.017248 3.37493 3.23150 20.22273 -0.009583 -0.004922 -0.017248 10.84233 3.23150 15.61447 0.009583 -0.004922 0.017248 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6545403523 eV energy without entropy= -511.6545403523 energy(sigma->0) = -511.65454035 d Force = 0.7090457E-03[ 0.344E-04, 0.138E-02] d Energy = 0.7283917E-03-0.193E-04 d Force = 0.3452365E+01[ 0.345E+01, 0.346E+01] d Ewald = 0.5466616E+01-0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.7134909E-03 (-0.1677987E-01) number of electron 319.9999993 magnetization augmentation part 24.5015878 magnetization free energy = -0.505853399594E+03 energy without entropy= -0.505853399594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.6352650E-04 (-0.3378200E-03) number of electron 319.9999993 magnetization augmentation part 24.5072664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 0.9866 free energy = -0.505853463121E+03 energy without entropy= -0.505853463121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.4862060E-04 (-0.1015026E-04) number of electron 319.9999993 magnetization augmentation part 24.5072664 magnetization free energy = -0.505853414500E+03 energy without entropy= -0.505853414500E+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 -38.9786 2 -38.9786 3 -39.3292 4 -39.3292 5 -95.7137 6 -95.7137 7 -95.7137 8 -95.7137 9 -75.3933 10 -75.3933 11 -75.3933 12 -75.3933 13 -75.3127 14 -75.3127 15 -75.3127 16 -75.3127 17 -75.3109 18 -75.3109 19 -75.3109 20 -75.3109 21 -75.3659 22 -75.3659 23 -75.3659 24 -75.3659 25 -75.2689 26 -75.2689 27 -75.2689 28 -75.2689 29 -75.1242 30 -75.1242 31 -75.1242 32 -75.1242 33 -75.3463 34 -75.3463 35 -75.3463 36 -75.3463 37 -75.7234 38 -75.7234 39 -75.7234 40 -75.7234 41 -75.3669 42 -75.3669 43 -75.3669 44 -75.3669 45 -75.4692 46 -75.4692 47 -75.4692 48 -75.4692 49 -38.8623 50 -38.8623 51 -38.8623 52 -38.8623 53 -38.7851 54 -38.7851 55 -38.7851 56 -38.7851 57 -38.6101 58 -38.6101 59 -38.6101 60 -38.6101 61 -38.7531 62 -38.7531 63 -38.7531 64 -38.7531 65 -38.9925 66 -38.9925 67 -38.9925 68 -38.9925 69 -38.9484 70 -38.9483 71 -38.9484 72 -38.9483 73 -39.1145 74 -39.1145 75 -39.1145 76 -39.1145 77 -38.9379 78 -38.9379 79 -38.9379 80 -38.9379 81 -38.7836 82 -38.7836 83 -38.7836 84 -38.7836 85 -38.9194 86 -38.9193 87 -38.9194 88 -38.9193 89 -39.0457 90 -39.0457 91 -39.0457 92 -39.0457 93 -38.9328 94 -38.9328 95 -38.9328 96 -38.9328 E-fermi : -1.2672 XC(G=0): -8.3454 alpha+bet : -6.7993 Fermi energy: -1.2672153549 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0933 2.00000 2 -24.0922 2.00000 3 -24.0909 2.00000 4 -24.0898 2.00000 5 -20.6098 2.00000 6 -20.6024 2.00000 7 -20.4242 2.00000 8 -20.3931 2.00000 9 -20.3092 2.00000 10 -20.2877 2.00000 11 -20.1797 2.00000 12 -20.1757 2.00000 13 -20.1518 2.00000 14 -20.1399 2.00000 15 -20.1348 2.00000 16 -20.1137 2.00000 17 -20.0557 2.00000 18 -20.0516 2.00000 19 -20.0465 2.00000 20 -20.0105 2.00000 21 -20.0033 2.00000 22 -19.9768 2.00000 23 -19.9728 2.00000 24 -19.9389 2.00000 25 -19.9233 2.00000 26 -19.9166 2.00000 27 -19.8336 2.00000 28 -19.8228 2.00000 29 -19.7979 2.00000 30 -19.7904 2.00000 31 -19.7850 2.00000 32 -19.7709 2.00000 33 -19.7049 2.00000 34 -19.7038 2.00000 35 -19.7036 2.00000 36 -19.6977 2.00000 37 -19.6658 2.00000 38 -19.6432 2.00000 39 -19.6191 2.00000 40 -19.6014 2.00000 41 -9.9982 2.00000 42 -9.9644 2.00000 43 -9.9375 2.00000 44 -9.9016 2.00000 45 -8.7415 2.00000 46 -8.7322 2.00000 47 -8.6138 2.00000 48 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2.00000 151 -1.7377 2.00000 152 -1.7244 2.00000 153 -1.7190 2.00000 154 -1.7156 2.00000 155 -1.7141 2.00000 156 -1.7035 2.00000 157 -1.6679 2.00000 158 -1.6118 2.00000 159 -1.5512 2.00000 160 -1.5259 2.00000 161 3.8646 0.00000 162 4.2993 0.00000 163 4.3401 0.00000 164 5.1635 0.00000 165 5.7473 0.00000 166 6.3517 0.00000 167 6.8142 0.00000 168 6.8840 0.00000 169 6.8889 0.00000 170 7.0855 0.00000 171 7.1124 0.00000 172 7.1863 0.00000 173 7.1994 0.00000 174 7.2340 0.00000 175 7.2942 0.00000 176 7.3168 0.00000 177 7.4311 0.00000 178 7.4322 0.00000 179 7.6108 0.00000 180 7.8183 0.00000 181 7.8269 0.00000 182 7.9361 0.00000 183 7.9797 0.00000 184 8.0470 0.00000 185 8.1760 0.00000 186 8.1955 0.00000 187 8.2459 0.00000 188 8.3407 0.00000 189 8.5095 0.00000 190 8.5469 0.00000 191 8.5799 0.00000 192 8.6570 0.00000 193 8.6749 0.00000 194 8.7131 0.00000 195 8.9815 0.00000 196 8.9939 0.00000 197 9.0127 0.00000 198 9.1640 0.00000 199 9.1745 0.00000 200 9.1831 0.00000 201 9.2347 0.00000 202 9.3376 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2.53712 17.19595 -0.009019 0.014959 0.002162 0.83180 2.53712 18.67610 0.009019 0.014959 -0.002162 2.71352 1.76755 6.73278 -0.000094 0.019094 -0.020784 5.33751 1.76755 5.19990 0.000094 0.019094 0.020784 8.41832 1.83363 17.15108 0.000094 -0.019094 0.020784 5.79433 1.83363 18.68396 -0.000094 -0.019094 -0.020784 12.78765 3.18207 4.23457 0.025375 -0.009153 -0.005622 5.20381 3.18207 7.66110 -0.025375 -0.009153 0.005622 -1.65581 0.41911 19.64930 -0.025375 0.009153 0.005622 5.92803 0.41911 16.22276 0.025375 0.009153 -0.005622 1.24564 1.36404 1.90246 0.009663 -0.030737 -0.003342 6.80539 1.36404 10.03022 -0.009663 -0.030737 0.003342 -0.05423 2.23714 22.01842 -0.009663 0.030737 0.003342 4.32645 2.23714 13.85364 0.009663 0.030737 -0.003342 10.04777 2.33537 1.29561 -0.020258 -0.002073 -0.029228 7.94369 2.33537 10.60006 0.020258 -0.002073 0.029228 1.08407 1.26581 22.58825 0.020258 0.002073 0.029228 3.18815 1.26581 13.28380 -0.020258 0.002073 -0.029228 4.56236 1.50713 1.57234 -0.024817 -0.010386 -0.019191 3.48867 1.50713 10.36034 0.024817 -0.010386 0.019191 6.56948 2.09405 22.31152 0.024817 0.010386 0.019191 7.64317 2.09405 13.52353 -0.024817 0.010386 -0.019191 5.87670 2.16764 2.14543 -0.006079 0.032489 0.000220 2.17433 2.16764 9.78725 0.006079 0.032489 -0.000220 5.25514 1.43354 21.73844 0.006079 -0.032489 -0.000220 8.95751 1.43354 14.09661 -0.006079 -0.032489 0.000220 7.70869 0.97697 1.21734 0.002254 0.014398 -0.018605 0.34234 0.97697 10.71534 -0.002254 0.014398 0.018605 3.42315 2.62421 22.66652 -0.002254 -0.014398 0.018605 10.78950 2.62421 13.16852 0.002254 -0.014398 -0.018605 7.20140 0.25216 -0.12542 0.012260 0.018933 -0.011216 0.84963 0.25216 12.05810 -0.012260 0.018933 0.011216 7.70925 3.34902 0.06990 -0.012260 -0.018933 0.011216 10.28221 3.34902 11.82576 0.012260 -0.018933 -0.011216 7.08469 0.71597 7.39091 -0.016293 -0.032603 0.010506 0.96633 0.71597 4.54177 0.016293 -0.032603 -0.010506 4.04715 2.88521 16.49295 0.016293 0.032603 -0.010506 10.16551 2.88521 19.34210 -0.016293 0.032603 0.010506 8.11346 1.86316 7.10948 0.034467 0.012261 -0.005286 9.87800 1.86316 4.78619 -0.034467 0.012261 0.005286 3.01838 1.73802 16.77438 -0.034467 -0.012261 0.005286 1.25384 1.73802 19.09767 0.034467 -0.012261 -0.005286 3.05623 0.96891 7.20511 -0.029744 -0.008184 -0.016688 4.99480 0.96891 4.72756 0.029744 -0.008184 0.016688 8.07561 2.63227 16.67875 0.029744 0.008184 0.016688 6.13704 2.63227 19.15630 -0.029744 0.008184 -0.016688 1.85198 1.53327 6.31494 0.004634 -0.004706 -0.004576 6.19905 1.53327 5.61774 -0.004634 -0.004706 0.004576 -0.66057 2.06791 17.60593 -0.004634 0.004706 0.004576 4.93279 2.06791 18.26612 0.004634 0.004706 -0.004576 2.72489 2.36262 3.74014 0.004561 0.009047 -0.002212 5.32614 2.36262 8.19254 -0.004561 0.009047 0.002212 -1.53348 1.23856 20.18074 -0.004561 -0.009047 0.002212 5.80570 1.23856 15.69132 0.004561 -0.009047 -0.002212 7.75877 0.36979 3.66220 0.009655 -0.011627 0.027233 0.29226 0.36979 8.27048 -0.009655 -0.011627 -0.027233 3.37307 3.23139 20.22166 -0.009655 0.011627 -0.027233 10.83958 3.23139 15.61338 0.009655 0.011627 0.027233 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6560869656 eV energy without entropy= -511.6560869656 energy(sigma->0) = -511.65608697 d Force = 0.1528837E-02[ 0.132E-02, 0.174E-02] d Energy = 0.1546613E-02-0.178E-04 d Force = 0.2478436E+01[ 0.248E+01, 0.248E+01] d Ewald = 0.3304647E+01-0.826E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001547 1 .order -0.001585 -0.001775 -0.001396 (g-gl).g = 0.627E-02 g.g = 0.675E-02 gl.gl = 0.201E-01 g(Force) = 0.663E-02 g(Stress)= 0.128E-03 ortho = 0.198E-03 gamma = 0.31140 trial = 0.26047 opt step = 1.04190 (harmonic = 1.21800) maximal distance =0.00606172 next E = -511.658691 (d E = -0.00415) -------------------------------------------------------------------------------------------------------- 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 0.270 0.419 0.276 0.965 2 0.270 0.419 0.276 0.965 3 0.265 0.406 0.262 0.933 4 0.265 0.406 0.262 0.933 5 1.052 1.900 0.806 3.758 6 1.052 1.900 0.806 3.758 7 1.052 1.900 0.806 3.758 8 1.052 1.900 0.806 3.758 9 1.265 2.902 0.015 4.182 10 1.265 2.902 0.015 4.182 11 1.265 2.902 0.015 4.182 12 1.265 2.902 0.015 4.182 13 1.266 2.906 0.016 4.189 14 1.266 2.906 0.016 4.189 15 1.266 2.906 0.016 4.189 16 1.266 2.906 0.016 4.189 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 2.902 0.015 4.184 22 1.266 2.902 0.015 4.184 23 1.266 2.902 0.015 4.184 24 1.266 2.902 0.015 4.184 25 1.234 2.988 0.012 4.234 26 1.234 2.988 0.012 4.234 27 1.234 2.988 0.012 4.234 28 1.234 2.988 0.012 4.234 29 1.234 2.987 0.012 4.234 30 1.234 2.987 0.012 4.234 31 1.234 2.987 0.012 4.234 32 1.234 2.987 0.012 4.234 33 1.231 2.993 0.012 4.235 34 1.231 2.993 0.012 4.235 35 1.231 2.993 0.012 4.235 36 1.231 2.993 0.012 4.235 37 1.236 2.977 0.012 4.226 38 1.236 2.977 0.012 4.226 39 1.236 2.977 0.012 4.226 40 1.236 2.977 0.012 4.226 41 1.231 2.991 0.012 4.233 42 1.231 2.991 0.012 4.233 43 1.231 2.991 0.012 4.233 44 1.231 2.991 0.012 4.233 45 1.231 2.991 0.012 4.234 46 1.231 2.991 0.012 4.234 47 1.231 2.991 0.012 4.234 48 1.231 2.991 0.012 4.234 49 0.149 0.006 0.000 0.155 50 0.149 0.006 0.000 0.155 51 0.149 0.006 0.000 0.155 52 0.149 0.006 0.000 0.155 53 0.147 0.006 0.000 0.154 54 0.147 0.006 0.000 0.154 55 0.147 0.006 0.000 0.154 56 0.147 0.006 0.000 0.154 57 0.147 0.006 0.000 0.154 58 0.147 0.006 0.000 0.154 59 0.147 0.006 0.000 0.154 60 0.147 0.006 0.000 0.154 61 0.149 0.006 0.000 0.156 62 0.149 0.006 0.000 0.156 63 0.149 0.006 0.000 0.156 64 0.149 0.006 0.000 0.156 65 0.150 0.006 0.000 0.156 66 0.150 0.006 0.000 0.156 67 0.150 0.006 0.000 0.156 68 0.150 0.006 0.000 0.156 69 0.149 0.006 0.000 0.156 70 0.149 0.006 0.000 0.156 71 0.149 0.006 0.000 0.156 72 0.149 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 0.147 0.006 0.000 0.153 82 0.147 0.006 0.000 0.153 83 0.147 0.006 0.000 0.153 84 0.147 0.006 0.000 0.153 85 0.148 0.006 0.000 0.155 86 0.148 0.006 0.000 0.155 87 0.148 0.006 0.000 0.155 88 0.148 0.006 0.000 0.155 89 0.149 0.006 0.000 0.155 90 0.149 0.006 0.000 0.155 91 0.149 0.006 0.000 0.155 92 0.149 0.006 0.000 0.155 93 0.147 0.006 0.000 0.154 94 0.147 0.006 0.000 0.154 95 0.147 0.006 0.000 0.154 96 0.147 0.006 0.000 0.154 -------------------------------------------------- tot 62.23 127.68 4.85 194.76 total amount of memory used by VASP MPI-rank0 353751. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 196708. kBytes fftplans : 16055. kBytes grid : 75012. kBytes one-center: 778. kBytes wavefun : 35198. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 46679.387 User time (sec): 46608.583 System time (sec): 70.805 Elapsed time (sec): 46797.190 Maximum memory used (kb): 455944. Average memory used (kb): N/A Minor page faults: 2571082 Major page faults: 0 Voluntary context switches: 5650