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 11:18:27 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = M6_341_750_D2_0.04_e4_accurate PREC = Accurate ENCUT = 750 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.040000000000000001 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0006 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M6_341_750_D2_0.04_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 2.07 27 2.07 33 2.07 35 2.07 29 2.07 31 2.07 2 0.000 0.000 0.500- 26 2.07 28 2.07 34 2.07 36 2.07 30 2.07 32 2.07 3 0.060 0.879 0.250- 45 2.06 46 2.06 41 2.06 42 2.06 37 2.12 38 2.12 4 0.940 0.121 0.750- 47 2.06 48 2.06 43 2.06 44 2.06 39 2.12 40 2.12 5 0.423 0.893 0.123- 13 1.48 21 1.49 9 1.50 17 1.50 6 0.684 0.893 0.377- 14 1.48 22 1.49 10 1.50 18 1.50 7 0.577 0.107 0.877- 15 1.48 23 1.49 11 1.50 19 1.50 8 0.316 0.107 0.623- 16 1.48 24 1.49 12 1.50 20 1.50 9 0.179 0.189 0.136- 5 1.50 10 0.632 0.189 0.364- 6 1.50 11 0.821 0.811 0.864- 7 1.50 12 0.368 0.811 0.636- 8 1.50 13 0.549 0.881 0.168- 5 1.48 14 0.570 0.881 0.332- 6 1.48 15 0.451 0.119 0.832- 7 1.48 16 0.430 0.119 0.668- 8 1.48 17 0.422 0.981 0.068- 5 1.50 18 0.597 0.981 0.432- 6 1.50 19 0.578 0.019 0.932- 7 1.50 20 0.403 0.019 0.568- 8 1.50 21 0.536 0.526 0.118- 5 1.49 22 0.938 0.526 0.382- 6 1.49 23 0.464 0.474 0.882- 7 1.49 24 0.062 0.474 0.618- 8 1.49 25 0.870 0.442 0.046- 49 0.99 53 0.99 1 2.07 26 0.689 0.442 0.454- 50 0.99 54 0.99 2 2.07 27 0.130 0.558 0.954- 51 0.99 55 0.99 1 2.07 28 0.311 0.558 0.546- 52 0.99 56 0.99 2 2.07 29 0.208 0.655 0.069- 61 0.99 57 0.99 1 2.07 30 0.136 0.655 0.431- 62 0.99 58 0.99 2 2.07 31 0.792 0.345 0.931- 63 0.99 59 0.99 1 2.07 32 0.864 0.345 0.569- 64 0.99 60 0.99 2 2.07 33 0.756 0.109 0.021- 69 0.98 65 0.98 1 2.07 34 0.135 0.109 0.479- 70 0.98 66 0.98 2 2.07 35 0.244 0.891 0.979- 71 0.98 67 0.98 1 2.07 36 0.865 0.891 0.521- 72 0.98 68 0.98 2 2.07 37 0.733 0.297 0.281- 73 0.99 77 1.00 3 2.12 38 0.970 0.297 0.219- 74 0.99 78 1.00 3 2.12 39 0.267 0.703 0.719- 75 0.99 79 1.00 4 2.12 40 0.030 0.703 0.781- 76 0.99 80 1.00 4 2.12 41 0.136 0.491 0.282- 85 0.98 81 0.99 3 2.06 42 0.373 0.491 0.218- 86 0.98 82 0.99 3 2.06 43 0.864 0.509 0.718- 87 0.98 83 0.99 4 2.06 44 0.627 0.509 0.782- 88 0.98 84 0.99 4 2.06 45 0.913 0.884 0.179- 89 0.98 93 0.99 3 2.06 46 0.204 0.884 0.321- 90 0.98 94 0.99 3 2.06 47 0.087 0.116 0.821- 91 0.98 95 0.99 4 2.06 48 0.796 0.116 0.679- 92 0.98 96 0.99 4 2.06 49 0.968 0.376 0.080- 25 0.99 50 0.656 0.376 0.420- 26 0.99 51 0.032 0.624 0.920- 27 0.99 52 0.344 0.624 0.580- 28 0.99 53 0.708 0.649 0.056- 25 0.99 54 0.643 0.649 0.444- 26 0.99 55 0.292 0.351 0.944- 27 0.99 56 0.357 0.351 0.556- 28 0.99 57 0.277 0.417 0.067- 29 0.99 58 0.306 0.417 0.433- 30 0.99 59 0.723 0.583 0.933- 31 0.99 60 0.694 0.583 0.567- 32 0.99 61 0.325 0.604 0.091- 29 0.99 62 0.071 0.604 0.409- 30 0.99 63 0.675 0.396 0.909- 31 0.99 64 0.929 0.396 0.591- 32 0.99 65 0.659 0.272 0.052- 33 0.98 66 0.068 0.272 0.448- 34 0.98 67 0.341 0.728 0.948- 35 0.98 68 0.932 0.728 0.552- 36 0.98 69 0.691 0.067 0.996- 33 0.98 70 0.243 0.067 0.504- 34 0.98 71 0.309 0.933 0.004- 35 0.98 72 0.757 0.933 0.496- 36 0.98 73 0.729 0.200 0.309- 37 0.99 74 0.070 0.200 0.191- 38 0.99 75 0.271 0.800 0.691- 39 0.99 76 0.930 0.800 0.809- 40 0.99 77 0.671 0.519 0.298- 37 1.00 78 0.810 0.519 0.202- 38 1.00 79 0.329 0.481 0.702- 39 1.00 80 0.190 0.481 0.798- 40 1.00 81 0.290 0.266 0.301- 41 0.99 82 0.443 0.266 0.199- 42 0.99 83 0.710 0.734 0.699- 43 0.99 84 0.557 0.734 0.801- 44 0.99 85 0.074 0.428 0.265- 41 0.98 86 0.498 0.428 0.235- 42 0.98 87 0.926 0.572 0.735- 43 0.98 88 0.502 0.572 0.765- 44 0.98 89 0.006 0.655 0.157- 45 0.98 90 0.339 0.655 0.343- 46 0.98 91 0.994 0.345 0.843- 47 0.98 92 0.661 0.345 0.657- 48 0.98 93 0.788 0.101 0.154- 45 0.99 94 0.111 0.101 0.346- 46 0.99 95 0.212 0.899 0.846- 47 0.99 96 0.889 0.899 0.654- 48 0.99 LATTYP: Found a base centered monoclinic cell. ALAT = 9.9663399995 B/A-ratio = 0.7217253255 C/A-ratio = 2.4322887611 COS(beta) = -0.1591344015 Lattice vectors: A1 = ( 4.9831429600, -3.5964799900, -0.0164175700) A2 = ( 4.9831429500, 3.5964799900, -0.0164175600) A3 = ( -3.7787119600, 0.0000000000, 23.9446910600) 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 : 857.8164 direct lattice vectors reciprocal lattice vectors 9.966285910 0.000000000 -0.032835130 0.100390477 -0.139024825 0.015842622 4.983142950 3.596479990 -0.016417560 0.000000000 0.278049649 0.000000000 -3.778711960 0.000000000 23.944691060 0.000137665 -0.000000000 0.041784636 length of vectors 9.966339999 6.145457795 24.241016770 0.172212480 0.278049649 0.041784863 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.500000000 0.060409390 0.879181210 0.250000000 0.939590610 0.120818790 0.750000000 0.422969990 0.893206010 0.123233800 0.683824000 0.893206010 0.376766200 0.577030010 0.106793990 0.876766200 0.316176000 0.106793990 0.623233800 0.179197820 0.189272660 0.136100010 0.631529530 0.189272660 0.363899990 0.820802180 0.810727340 0.863899990 0.368470470 0.810727340 0.636100010 0.548990290 0.881270310 0.167885240 0.569739390 0.881270310 0.332114760 0.451009710 0.118729690 0.832114760 0.430260610 0.118729690 0.667885240 0.421847630 0.981286220 0.068102090 0.596866150 0.981286220 0.431897910 0.578152370 0.018713780 0.931897910 0.403133850 0.018713780 0.568102090 0.536100600 0.525615490 0.118157040 0.938283910 0.525615490 0.381842960 0.463899400 0.474384510 0.881842960 0.061716090 0.474384510 0.618157040 0.869529030 0.441742580 0.046481820 0.688728390 0.441742580 0.453518180 0.130470970 0.558257420 0.953518180 0.311271610 0.558257420 0.546481820 0.208284880 0.655351320 0.069271180 0.136363800 0.655351320 0.430728820 0.791715120 0.344648680 0.930728820 0.863636200 0.344648680 0.569271180 0.755789100 0.109388550 0.021074800 0.134822350 0.109388550 0.478925200 0.244210900 0.890611450 0.978925200 0.865177650 0.890611450 0.521074800 0.732679010 0.297159430 0.280607990 0.970161560 0.297159430 0.219392010 0.267320990 0.702840570 0.719392010 0.029838440 0.702840570 0.780607990 0.136082160 0.490841970 0.282270280 0.373075870 0.490841970 0.217729720 0.863917840 0.509158030 0.717729720 0.626924130 0.509158030 0.782270280 0.912538090 0.883727840 0.179319510 0.203734070 0.883727840 0.320680490 0.087461910 0.116272160 0.820680490 0.796265930 0.116272160 0.679319510 0.968040640 0.376379830 0.079936900 0.655579530 0.376379830 0.420063100 0.031959360 0.623620170 0.920063100 0.344420470 0.623620170 0.579936900 0.708278100 0.648537860 0.055861570 0.643184030 0.648537860 0.444138430 0.291721900 0.351462140 0.944138430 0.356815970 0.351462140 0.555861570 0.276807300 0.417313130 0.066590990 0.305879570 0.417313130 0.433409010 0.723192700 0.582686870 0.933409010 0.694120430 0.582686870 0.566590990 0.324613300 0.604055820 0.090766830 0.071330890 0.604055820 0.409233170 0.675386700 0.395944180 0.909233170 0.928669110 0.395944180 0.590766830 0.659297630 0.272205450 0.051980000 0.068496920 0.272205450 0.448020000 0.340702370 0.727794550 0.948020000 0.931503080 0.727794550 0.551980000 0.690653900 0.066734910 0.996284490 0.242611190 0.066734910 0.503715510 0.309346100 0.933265090 0.003715510 0.757388810 0.933265090 0.496284490 0.729355130 0.200335670 0.309208470 0.070309200 0.200335670 0.190791530 0.270644870 0.799664330 0.690791530 0.929690800 0.799664330 0.809208470 0.670820670 0.519024120 0.298406550 0.810155210 0.519024120 0.201593450 0.329179330 0.480975880 0.701593450 0.189844790 0.480975880 0.798406550 0.290244660 0.266306960 0.301463980 0.443448380 0.266306960 0.198536020 0.709755340 0.733693040 0.698536020 0.556551620 0.733693040 0.801463980 0.074021500 0.427778450 0.265290160 0.498200050 0.427778450 0.234709840 0.925978500 0.572221550 0.734709840 0.501799950 0.572221550 0.765290160 0.005965060 0.655283690 0.157320060 0.338751240 0.655283690 0.342679940 0.994034940 0.344716310 0.842679940 0.661248760 0.344716310 0.657320060 0.787803850 0.101416970 0.154406960 0.110779180 0.101416970 0.345593040 0.212196150 0.898583030 0.845593040 0.889220820 0.898583030 0.654406960 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) 0.033463492 -0.046341608 0.005280874 0.333333333 -0.000000000 0.000000000 0.000000000 0.069512412 0.000000000 0.000000000 0.250000000 0.000000000 0.000137665 -0.000000000 0.041784636 0.000000000 0.000000000 1.000000000 Length of vectors 0.057404160 0.069512412 0.041784863 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 0.033463 -0.046342 0.005281 2.000000 0.000000 0.069512 0.000000 2.000000 0.033463 0.023171 0.005281 2.000000 -0.033463 0.115854 -0.005281 2.000000 0.000000 0.139025 0.000000 1.000000 0.033463 0.092683 0.005281 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= 56100 dimension x,y,z NGX = 90 NGY = 56 NGZ = 224 dimension x,y,z NGXF= 180 NGYF= 112 NGZF= 448 support grid NGXF= 180 NGYF= 112 NGZF= 448 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 15.01, 15.15, 15.36 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.03, 30.30, 30.72 a.u. SYSTEM = M6_341_750_D2_0.04_e4_accurate POSCAR = M6_341_750_D2_0.04_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 = 750.0 eV 55.12 Ry 7.42 a.u. 22.25 13.72 54.13*2*pi/ulx,y,z ENINI = 750.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-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 = -.4E-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. = 8.94 60.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.178492 2.227027 18.896367 1.388844 Thomas-Fermi vector in A = 2.314820 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 64 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 857.82 direct lattice vectors reciprocal lattice vectors 9.966285910 0.000000000 -0.032835130 0.100390477 -0.139024825 0.015842622 4.983142950 3.596479990 -0.016417560 0.000000000 0.278049649 0.000000000 -3.778711960 0.000000000 23.944691060 0.000137665 -0.000000000 0.041784636 length of vectors 9.966339999 6.145457795 24.241016770 0.172212480 0.278049649 0.041784863 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.03346349 -0.04634161 0.00528087 0.167 0.00000000 0.06951241 0.00000000 0.167 0.03346349 0.02317080 0.00528087 0.167 -0.03346349 0.11585402 -0.00528087 0.167 0.00000000 0.13902482 0.00000000 0.083 0.03346349 0.09268322 0.00528087 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 0.06040939 0.87918121 0.25000000 0.93959061 0.12081879 0.75000000 0.42296999 0.89320601 0.12323380 0.68382400 0.89320601 0.37676620 0.57703001 0.10679399 0.87676620 0.31617600 0.10679399 0.62323380 0.17919782 0.18927266 0.13610001 0.63152953 0.18927266 0.36389999 0.82080218 0.81072734 0.86389999 0.36847047 0.81072734 0.63610001 0.54899029 0.88127031 0.16788524 0.56973939 0.88127031 0.33211476 0.45100971 0.11872969 0.83211476 0.43026061 0.11872969 0.66788524 0.42184763 0.98128622 0.06810209 0.59686615 0.98128622 0.43189791 0.57815237 0.01871378 0.93189791 0.40313385 0.01871378 0.56810209 0.53610060 0.52561549 0.11815704 0.93828391 0.52561549 0.38184296 0.46389940 0.47438451 0.88184296 0.06171609 0.47438451 0.61815704 0.86952903 0.44174258 0.04648182 0.68872839 0.44174258 0.45351818 0.13047097 0.55825742 0.95351818 0.31127161 0.55825742 0.54648182 0.20828488 0.65535132 0.06927118 0.13636380 0.65535132 0.43072882 0.79171512 0.34464868 0.93072882 0.86363620 0.34464868 0.56927118 0.75578910 0.10938855 0.02107480 0.13482235 0.10938855 0.47892520 0.24421090 0.89061145 0.97892520 0.86517765 0.89061145 0.52107480 0.73267901 0.29715943 0.28060799 0.97016156 0.29715943 0.21939201 0.26732099 0.70284057 0.71939201 0.02983844 0.70284057 0.78060799 0.13608216 0.49084197 0.28227028 0.37307587 0.49084197 0.21772972 0.86391784 0.50915803 0.71772972 0.62692413 0.50915803 0.78227028 0.91253809 0.88372784 0.17931951 0.20373407 0.88372784 0.32068049 0.08746191 0.11627216 0.82068049 0.79626593 0.11627216 0.67931951 0.96804064 0.37637983 0.07993690 0.65557953 0.37637983 0.42006310 0.03195936 0.62362017 0.92006310 0.34442047 0.62362017 0.57993690 0.70827810 0.64853786 0.05586157 0.64318403 0.64853786 0.44413843 0.29172190 0.35146214 0.94413843 0.35681597 0.35146214 0.55586157 0.27680730 0.41731313 0.06659099 0.30587957 0.41731313 0.43340901 0.72319270 0.58268687 0.93340901 0.69412043 0.58268687 0.56659099 0.32461330 0.60405582 0.09076683 0.07133089 0.60405582 0.40923317 0.67538670 0.39594418 0.90923317 0.92866911 0.39594418 0.59076683 0.65929763 0.27220545 0.05198000 0.06849692 0.27220545 0.44802000 0.34070237 0.72779455 0.94802000 0.93150308 0.72779455 0.55198000 0.69065390 0.06673491 0.99628449 0.24261119 0.06673491 0.50371551 0.30934610 0.93326509 0.00371551 0.75738881 0.93326509 0.49628449 0.72935513 0.20033567 0.30920847 0.07030920 0.20033567 0.19079153 0.27064487 0.79966433 0.69079153 0.92969080 0.79966433 0.80920847 0.67082067 0.51902412 0.29840655 0.81015521 0.51902412 0.20159345 0.32917933 0.48097588 0.70159345 0.18984479 0.48097588 0.79840655 0.29024466 0.26630696 0.30146398 0.44344838 0.26630696 0.19853602 0.70975534 0.73369304 0.69853602 0.55655162 0.73369304 0.80146398 0.07402150 0.42777845 0.26529016 0.49820005 0.42777845 0.23470984 0.92597850 0.57222155 0.73470984 0.50179995 0.57222155 0.76529016 0.00596506 0.65528369 0.15732006 0.33875124 0.65528369 0.34267994 0.99403494 0.34471631 0.84267994 0.66124876 0.34471631 0.65732006 0.78780385 0.10141697 0.15440696 0.11077918 0.10141697 0.34559304 0.21219615 0.89858303 0.84559304 0.88922082 0.89858303 0.65440696 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -1.88935598 0.00000000 11.97234553 4.03846491 3.16195763 5.96975520 7.13225199 0.43452236 17.92568317 8.20074805 3.21239754 2.92224273 9.84246778 3.21239754 8.98443255 2.96996885 0.38408245 20.97319564 1.32824912 0.38408245 14.91100582 2.21482669 0.68071533 3.24988131 5.86210333 0.68071533 8.68962909 8.95589021 2.91576466 20.64555706 5.30861357 2.91576466 15.20580928 9.22850016 3.16947104 3.98746573 8.81471557 3.16947104 7.91920955 1.94221674 0.42700895 19.90797264 2.35600133 0.42700895 15.97622882 8.83680542 3.52917625 1.60072176 9.20641041 3.52917625 10.30595352 2.33391148 0.06730374 22.29471661 1.96430649 0.06730374 13.58948485 7.51566756 1.89036559 2.80300156 10.52754828 1.89036559 9.10367371 3.65504934 1.70611440 21.09243681 0.64316862 1.70611440 14.79176466 10.69159993 1.58871835 1.07718939 7.35161590 1.58871835 10.82948589 0.47911697 2.00776164 22.81824898 3.81910100 2.00776164 13.06595248 5.07978014 2.35695791 1.64107867 2.99714978 2.35695791 10.29843173 6.09093676 1.23952208 22.25435970 8.17356712 1.23952208 13.59700664 7.99787344 0.39341373 0.47801725 0.07905649 0.39341373 11.46149315 3.17284346 3.20306626 23.41742112 11.09166041 3.20306626 12.43394522 7.72253964 1.06872794 6.69013539 10.32067619 1.06872794 5.21653989 3.44817726 2.52775205 17.20530298 0.85004071 2.52775205 18.67889848 2.73555133 1.76530332 6.74634795 5.34137859 1.76530332 5.19316246 8.43516557 1.83117667 17.14909042 5.82933831 1.83117667 18.70227591 12.82076089 3.17830949 4.24927831 5.22245494 3.17830949 7.65739697 -1.65004399 0.41817050 19.64616006 5.94826196 0.41817050 16.23804140 11.22126577 1.35364253 1.87609940 6.82195007 1.35364253 10.03057588 -0.05054887 2.24283746 22.01933897 4.34876683 2.24283746 13.86486249 10.07957413 2.33245344 1.30368422 7.96364160 2.33245344 10.60299105 1.09114277 1.26402655 22.59175415 3.20707530 1.26402655 13.29244732 4.58664351 1.50085832 1.57856042 3.49028642 1.50085832 10.36094999 6.58407339 2.09562167 22.31687795 7.68043048 2.09562167 13.53448838 5.90230375 2.17247467 2.15280786 2.17462627 2.17247467 9.78670255 5.26841315 1.42400532 21.74263051 8.99609063 1.42400532 14.10873582 7.73076990 0.97898145 1.21852797 0.34616003 0.97898145 10.72098243 3.43994700 2.61749854 22.67691040 10.82455687 2.61749854 13.17445594 3.45113171 0.24001077 23.83195099 0.84708626 0.24001077 12.05225047 7.71958519 3.35646922 0.06348738 10.32363064 3.35646922 11.84318790 7.09885329 0.72050323 7.37666379 0.97807663 0.72050323 4.56284661 4.07186361 2.87597676 16.51877458 10.19264027 2.87597676 19.33259176 8.14436958 1.86665986 7.11470506 9.89884626 1.86665986 4.79197022 3.02634732 1.72982013 16.78073331 1.27187064 1.72982013 19.10346815 3.08056137 0.95776765 7.20455954 4.99636856 0.95776765 4.73495087 8.09015553 2.63871234 16.69087883 6.17434834 2.63871234 19.16048750 1.86694550 1.53849664 6.34283734 6.20998443 1.53849664 5.59667307 9.30377140 2.05798335 17.55260103 4.96073247 2.05798335 18.29876530 2.73035460 2.35671468 3.75602621 5.34657522 2.35671468 8.18348420 8.44036230 1.23976531 20.13941216 5.82414168 1.23976531 15.71195417 7.77339424 0.36474410 3.66969429 0.30353569 0.36474410 8.26981611 3.39732266 3.23173589 20.22574408 10.86718121 3.23173589 15.62562226 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40027 k-point 2 : 0.3333-0.0000-0.0000 plane waves: 40017 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 39960 k-point 4 : 0.3333 0.2500-0.0000 plane waves: 39976 k-point 5 : -0.3333 0.2500 0.0000 plane waves: 39999 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 39948 k-point 7 : 0.3333 0.5000-0.0000 plane waves: 40042 maximum and minimum number of plane-waves per node : 40042 39948 maximum number of plane-waves: 40042 maximum index in each direction: IXMAX= 22 IYMAX= 13 IZMAX= 54 IXMIN= -22 IYMIN= -14 IZMIN= -54 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 90 NGY is ok and might be reduce to 56 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 322422. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 178204. kBytes fftplans : 14513. kBytes grid : 66990. kBytes one-center: 778. kBytes wavefun : 31937. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 27 NGZ =109 (NGX =180 NGY =112 NGZ =448) gives a total of 132435 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 320.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2225 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.187 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) : 0.2327881E+04 (-0.1996322E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7154.57192211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.12706982 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01618834 eigenvalues EBANDS = -746.52797359 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2327.88140650 eV energy without entropy = 2327.89759485 energy(sigma->0) = 2327.88950067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2699207E+04 (-0.2611157E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7154.57192211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.12706982 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3445.75153244 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.32596400 eV energy without entropy = -371.32596400 energy(sigma->0) = -371.32596400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1861798E+03 (-0.1851445E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7154.57192211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.12706982 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3631.93129483 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -557.50572640 eV energy without entropy = -557.50572640 energy(sigma->0) = -557.50572640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2426828E+01 (-0.2418287E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7154.57192211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.12706982 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3634.35812253 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.93255410 eV energy without entropy = -559.93255410 energy(sigma->0) = -559.93255410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4046967E-01 (-0.4044396E-01) number of electron 319.9999998 magnetization augmentation part 29.7434024 magnetization Broyden mixing: rms(total) = 0.91696E+01 rms(broyden)= 0.91696E+01 rms(prec ) = 0.93083E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7154.57192211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.12706982 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3634.39859220 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.97302377 eV energy without entropy = -559.97302377 energy(sigma->0) = -559.97302377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5385252E+02 (-0.1877471E+02) number of electron 319.9999998 magnetization augmentation part 24.7370157 magnetization Broyden mixing: rms(total) = 0.40426E+01 rms(broyden)= 0.40426E+01 rms(prec ) = 0.40585E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 1.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7791.42590080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1139.48162695 PAW double counting = 22416.90628595 -22281.71338175 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2974.40025297 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.12050192 eV energy without entropy = -506.12050192 energy(sigma->0) = -506.12050192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1288833E+00 (-0.1138259E+01) number of electron 319.9999998 magnetization augmentation part 24.3596192 magnetization Broyden mixing: rms(total) = 0.18822E+01 rms(broyden)= 0.18821E+01 rms(prec ) = 0.18905E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6167 0.9922 2.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7904.55514317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.73296344 PAW double counting = 30113.92637548 -29977.72741484 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2870.39952026 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.99161864 eV energy without entropy = -505.99161864 energy(sigma->0) = -505.99161864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1984209E+00 (-0.8115299E-01) number of electron 319.9999998 magnetization augmentation part 24.5805828 magnetization Broyden mixing: rms(total) = 0.27807E+00 rms(broyden)= 0.27807E+00 rms(prec ) = 0.28158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 2.3517 1.0893 1.0893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7940.92210197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.93987017 PAW double counting = 34954.45034594 -34817.47873410 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2837.81369849 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.79319774 eV energy without entropy = -505.79319774 energy(sigma->0) = -505.79319774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1394594E-01 (-0.6817030E-02) number of electron 319.9999998 magnetization augmentation part 24.5150367 magnetization Broyden mixing: rms(total) = 0.96052E-01 rms(broyden)= 0.96052E-01 rms(prec ) = 0.98078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5712 2.5264 1.0055 1.0055 1.7475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7957.51591103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.19842433 PAW double counting = 35150.94080416 -35014.34172782 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2822.11985401 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.80714368 eV energy without entropy = -505.80714368 energy(sigma->0) = -505.80714368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1218206E-01 (-0.1340173E-02) number of electron 319.9999998 magnetization augmentation part 24.5090841 magnetization Broyden mixing: rms(total) = 0.28285E-01 rms(broyden)= 0.28284E-01 rms(prec ) = 0.29181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5831 2.5229 2.3472 1.0643 1.0643 0.9167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7963.46919927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.68525738 PAW double counting = 35144.13622528 -35007.63816968 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2816.56456016 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.81932574 eV energy without entropy = -505.81932574 energy(sigma->0) = -505.81932574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2239380E-02 (-0.3053043E-03) number of electron 319.9999998 magnetization augmentation part 24.5166248 magnetization Broyden mixing: rms(total) = 0.85106E-02 rms(broyden)= 0.85104E-02 rms(prec ) = 0.89941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5210 2.6284 2.3224 1.0239 1.0239 1.0639 1.0639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7963.41214848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.68964851 PAW double counting = 35010.66539248 -34874.17896671 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2816.61661163 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.82156512 eV energy without entropy = -505.82156512 energy(sigma->0) = -505.82156512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.2947063E-03 (-0.4826408E-04) number of electron 319.9999998 magnetization augmentation part 24.5157100 magnetization Broyden mixing: rms(total) = 0.51743E-02 rms(broyden)= 0.51742E-02 rms(prec ) = 0.55034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 2.7666 2.4439 0.9583 1.1533 1.1533 1.1253 1.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7963.88381486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.72548309 PAW double counting = 35009.78553155 -34873.29932526 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2816.18085505 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.82185983 eV energy without entropy = -505.82185983 energy(sigma->0) = -505.82185983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.1088701E-03 (-0.1092879E-04) number of electron 319.9999998 magnetization augmentation part 24.5163371 magnetization Broyden mixing: rms(total) = 0.32119E-02 rms(broyden)= 0.32119E-02 rms(prec ) = 0.33786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6130 3.0402 2.4792 2.2502 0.9503 1.0502 1.0502 1.0416 1.0416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7964.03371944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.73704588 PAW double counting = 35000.08571270 -34863.59549438 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2816.04663416 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.82196870 eV energy without entropy = -505.82196870 energy(sigma->0) = -505.82196870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1660695E-04 (-0.5150886E-05) number of electron 319.9999998 magnetization augmentation part 24.5163371 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 460.30959185 Ewald energy TEWEN = -10569.06220112 -Hartree energ DENC = -7964.26373230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.75317172 PAW double counting = 35008.10879300 -34871.61438420 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2815.83695424 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.82198530 eV energy without entropy = -505.82198530 energy(sigma->0) = -505.82198530 -------------------------------------------------------------------------------------------------------- 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 -39.0135 2 -39.0135 3 -39.3209 4 -39.3209 5 -95.7214 6 -95.7214 7 -95.7214 8 -95.7214 9 -75.3969 10 -75.3969 11 -75.3969 12 -75.3969 13 -75.3264 14 -75.3264 15 -75.3264 16 -75.3264 17 -75.3152 18 -75.3152 19 -75.3152 20 -75.3152 21 -75.3765 22 -75.3765 23 -75.3765 24 -75.3765 25 -75.2723 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10.8750 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 2.992 9.583 0.000 -0.000 -0.000 0.000 -0.000 -0.000 9.583 30.503 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 7.062 0.001 -0.000 10.431 0.001 -0.001 -0.000 -0.000 0.001 7.062 0.001 0.001 10.431 0.001 -0.000 -0.000 -0.000 0.001 7.063 -0.001 0.001 10.432 0.000 0.000 10.431 0.001 -0.001 14.544 0.002 -0.001 -0.000 -0.000 0.001 10.431 0.001 0.002 14.544 0.001 -0.000 -0.000 -0.001 0.001 10.432 -0.001 0.001 14.546 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 total augmentation 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0.014 -0.015 -0.003 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.012 0.001 -0.012 -0.015 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- 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: 2841290 Edisp (eV): -5.78767 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 460.30959 460.30959 460.30959 Ewald -3670.32318 -3126.18393 -3772.63564 0.00000 0.00002 987.74446 Hartree 2579.99071 2811.54807 2572.74765 -0.00000 0.00000 402.52544 E(xc) -1474.19936 -1471.74898 -1474.74179 0.00004 0.00001 3.50483 Local -3411.06650 -4108.64705 -3329.21808 0.00029 -0.00003 -1235.97518 n-local -850.81930 -852.87797 -853.57538 -0.00059 0.00022 3.68561 augment 214.89258 210.01693 216.62550 -0.00015 0.00000 -9.93298 Kinetic 6158.54683 6085.29317 6188.44208 -0.00116 0.00013 -152.18202 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.01598 -7.88457 -8.21246 0.00000 0.00000 0.23093 ------------------------------------------------------------------------------------- Total -0.68460 -0.17474 -0.25853 0.00000 -0.00000 -0.39892 in kB -1.27865 -0.32637 -0.48288 0.00000 -0.00000 -0.74508 external pressure = -0.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 857.82 direct lattice vectors reciprocal lattice vectors 9.966285910 0.000000000 -0.032835130 0.100390477 -0.139024825 0.015842622 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----------------------------------------------------------------------------------------------- 0.221E-10 -.222E-10 0.113E-09 -.968E-13 0.000E+00 0.107E-12 0.125E-13 0.000E+00 -.888E-15 0.493E-12 0.294E-12 0.309E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 -1.88936 0.00000 11.97235 0.000000 -0.000000 -0.000000 4.03846 3.16196 5.96976 -0.000000 0.041030 0.000000 7.13225 0.43452 17.92568 0.000000 -0.041030 -0.000000 8.20075 3.21240 2.92224 0.015849 0.010175 -0.033869 9.84247 3.21240 8.98443 -0.015849 0.010175 0.033869 2.96997 0.38408 20.97320 -0.015849 -0.010175 0.033869 1.32825 0.38408 14.91101 0.015849 -0.010175 -0.033869 2.21483 0.68072 3.24988 -0.049744 0.037728 -0.003554 5.86210 0.68072 8.68963 0.049744 0.037728 0.003554 8.95589 2.91576 20.64556 0.049744 -0.037728 0.003554 5.30861 2.91576 15.20581 -0.049744 -0.037728 -0.003554 9.22850 3.16947 3.98747 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18.29877 -0.019375 0.001668 -0.028068 2.73035 2.35671 3.75603 0.001800 -0.038330 -0.031708 5.34658 2.35671 8.18348 -0.001800 -0.038330 0.031708 8.44036 1.23977 20.13941 -0.001800 0.038330 0.031708 5.82414 1.23977 15.71195 0.001800 0.038330 -0.031708 7.77339 0.36474 3.66969 0.017792 0.033208 0.010529 0.30354 0.36474 8.26982 -0.017792 0.033208 -0.010529 3.39732 3.23174 20.22574 -0.017792 -0.033208 -0.010529 10.86718 3.23174 15.62562 0.017792 -0.033208 0.010529 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6096524727 eV energy without entropy= -511.6096524727 energy(sigma->0) = -511.60965247 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3109383E-02 (-0.1422032E+00) number of electron 319.9999998 magnetization augmentation part 24.4834878 magnetization free energy = -0.505818859315E+03 energy without entropy= -0.505818859315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.6049189E-03 (-0.4028191E-02) number of electron 319.9999998 magnetization augmentation part 24.5011403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0981 1.0981 free energy = -0.505819464234E+03 energy without entropy= -0.505819464234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.5911225E-03 (-0.1574121E-03) number of electron 319.9999998 magnetization augmentation part 24.4999040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 1.0631 1.7870 free energy = -0.505818873111E+03 energy without entropy= -0.505818873111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7739780E-04 (-0.5991169E-04) number of electron 319.9999998 magnetization augmentation part 24.4999040 magnetization free energy = -0.505818795714E+03 energy without entropy= -0.505818795714E+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 -38.9974 2 -38.9974 3 -39.3025 4 -39.3025 5 -95.7359 6 -95.7359 7 -95.7359 8 -95.7359 9 -75.4002 10 -75.4002 11 -75.4002 12 -75.4002 13 -75.3236 14 -75.3236 15 -75.3236 16 -75.3236 17 -75.3381 18 -75.3381 19 -75.3381 20 -75.3381 21 -75.3839 22 -75.3839 23 -75.3839 24 -75.3839 25 -75.2736 26 -75.2736 27 -75.2736 28 -75.2736 29 -75.1166 30 -75.1166 31 -75.1166 32 -75.1166 33 -75.3666 34 -75.3666 35 -75.3666 36 -75.3666 37 -75.6971 38 -75.6971 39 -75.6971 40 -75.6971 41 -75.3797 42 -75.3797 43 -75.3797 44 -75.3797 45 -75.4624 46 -75.4624 47 -75.4624 48 -75.4624 49 -38.8486 50 -38.8486 51 -38.8486 52 -38.8486 53 -38.8038 54 -38.8038 55 -38.8038 56 -38.8038 57 -38.6199 58 -38.6200 59 -38.6199 60 -38.6200 61 -38.7373 62 -38.7372 63 -38.7373 64 -38.7372 65 -38.9820 66 -38.9820 67 -38.9820 68 -38.9820 69 -38.9775 70 -38.9775 71 -38.9775 72 -38.9775 73 -39.0959 74 -39.0959 75 -39.0959 76 -39.0959 77 -38.8826 78 -38.8826 79 -38.8826 80 -38.8826 81 -38.8128 82 -38.8128 83 -38.8128 84 -38.8128 85 -38.9551 86 -38.9551 87 -38.9551 88 -38.9551 89 -39.0149 90 -39.0149 91 -39.0149 92 -39.0149 93 -38.9364 94 -38.9364 95 -38.9364 96 -38.9364 E-fermi : -1.2741 XC(G=0): -8.3413 alpha+bet : -6.7924 Fermi energy: -1.2741010255 k-point 1 : 0.0000 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-151.81184 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.02129 -7.87579 -8.20692 0.00000 0.00000 0.23065 ------------------------------------------------------------------------------------- Total -1.57778 -0.99215 -1.57160 0.00000 -0.00000 -0.35344 in kB -2.94854 -1.85412 -2.93698 0.00000 -0.00000 -0.66050 external pressure = -2.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 857.33 direct lattice vectors reciprocal lattice vectors 9.962863789 0.000000000 -0.034828804 0.100428208 -0.139037034 0.015864816 4.981431890 3.596164177 -0.017414397 -0.000000000 0.278074067 0.000000000 -3.782212158 -0.000000000 23.942337661 0.000146092 -0.000000000 0.041790094 length of vectors 9.962924667 6.143888323 24.239238054 0.172246376 0.278074067 0.041790350 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.000000 -1.89111 -0.00000 11.97117 -0.000000 0.000000 -0.000000 4.03588 3.16366 5.96817 -0.000000 0.008273 0.000000 7.12620 0.43250 17.92192 0.000000 -0.008273 -0.000000 8.19811 3.21261 2.91859 -0.005825 0.008436 0.098602 9.83652 3.21261 8.98293 0.005825 0.008436 -0.098602 2.96398 0.38356 20.97151 0.005825 -0.008436 -0.098602 1.32557 0.38356 14.90717 -0.005825 -0.008436 0.098602 2.21101 0.68248 3.24884 0.050260 -0.052614 -0.036311 5.86074 0.68248 8.68750 -0.050260 -0.052614 0.036311 8.95107 2.91369 20.64125 -0.050260 0.052614 0.036311 5.30134 2.91369 15.20260 0.050260 0.052614 -0.036311 9.22651 3.16814 3.98712 -0.052614 -0.003475 -0.074715 8.80811 3.16814 7.91439 0.052614 -0.003475 0.074715 1.93557 0.42802 19.90297 0.052614 0.003475 0.074715 2.35397 0.42802 15.97571 -0.052614 0.003475 -0.074715 8.83426 3.52977 1.59721 -0.004208 0.005163 0.006262 9.20037 3.52977 10.30431 0.004208 0.005163 -0.006262 2.32783 0.06640 22.29289 0.004208 -0.005163 -0.006262 1.96172 0.06640 13.58579 -0.004208 -0.005163 0.006262 7.51257 1.88862 2.80226 0.028272 0.041804 -0.003867 10.52205 1.88862 9.09925 -0.028272 0.041804 0.003867 3.64951 1.70755 21.08783 -0.028272 -0.041804 0.003867 0.64003 1.70755 14.79085 0.028272 -0.041804 -0.003867 10.68661 1.58708 1.07232 0.012374 -0.023364 0.001767 7.34801 1.58708 10.82919 -0.012374 -0.023364 -0.001767 0.47547 2.00908 22.81777 -0.012374 0.023364 -0.001767 3.81407 2.00908 13.06090 0.012374 0.023364 0.001767 5.07574 2.35741 1.63842 0.015756 0.048042 0.005973 2.99602 2.35741 10.29792 -0.015756 0.048042 -0.005973 6.08635 1.23876 22.25168 -0.015756 -0.048042 -0.005973 8.16606 1.23876 13.59217 0.015756 -0.048042 0.005973 7.99489 0.39249 0.47566 -0.055920 0.063170 0.077193 0.07687 0.39249 11.46068 0.055920 0.063170 -0.077193 3.16719 3.20367 23.41443 0.055920 -0.063170 -0.077193 11.08521 3.20367 12.42942 -0.055920 -0.063170 0.077193 7.71735 1.06725 6.68441 -0.042269 0.050043 0.094530 10.31727 1.06725 5.21710 0.042269 0.050043 -0.094530 3.44473 2.52891 17.20569 0.042269 -0.050043 -0.094530 0.84481 2.52891 18.67299 -0.042269 -0.050043 0.094530 2.73356 1.76385 6.74435 -0.063823 0.091341 -0.084014 5.33820 1.76385 5.19199 0.063823 0.091341 0.084014 8.42852 1.83232 17.14574 0.063823 -0.091341 0.084014 5.82389 1.83232 18.69811 -0.063823 -0.091341 -0.084014 12.81611 3.17787 4.24692 -0.009088 -0.044849 -0.085713 5.21851 3.17787 7.65459 0.009088 -0.044849 0.085713 -1.65403 0.41830 19.64318 0.009088 0.044849 0.085713 5.94357 0.41830 16.23550 -0.009088 0.044849 -0.085713 11.21549 1.35469 1.87315 -0.024707 0.007162 -0.032458 6.81913 1.35469 10.02836 0.024707 0.007162 0.032458 -0.05340 2.24147 22.01694 0.024707 -0.007162 0.032458 4.34295 2.24147 13.86174 -0.024707 -0.007162 -0.032458 10.07710 2.33084 1.30186 -0.001691 -0.006151 -0.013284 7.95752 2.33084 10.59965 0.001691 -0.006151 0.013284 1.08499 1.26533 22.58824 0.001691 0.006151 0.013284 3.20456 1.26533 13.29044 -0.001691 0.006151 -0.013284 4.58517 1.50156 1.57776 -0.033990 -0.028268 -0.010155 3.48659 1.50156 10.35858 0.033990 -0.028268 0.010155 6.57691 2.09461 22.31233 0.033990 0.028268 0.010155 7.67550 2.09461 13.53152 -0.033990 0.028268 -0.010155 5.89792 2.17219 2.15078 -0.040709 0.012180 -0.014628 2.17383 2.17219 9.78556 0.040709 0.012180 0.014628 5.26416 1.42397 21.73932 0.040709 -0.012180 0.014628 8.98825 1.42397 14.10453 -0.040709 -0.012180 -0.014628 7.72813 0.98057 1.21862 0.035347 -0.050116 -0.069786 0.34362 0.98057 10.71772 -0.035347 -0.050116 0.069786 3.43395 2.61559 22.67147 -0.035347 0.050116 0.069786 10.81846 2.61559 13.17237 0.035347 0.050116 -0.069786 3.44458 0.24011 23.82609 0.004301 0.011240 -0.017932 0.84497 0.24011 12.05258 -0.004301 0.011240 0.017932 7.71750 3.35605 0.06400 -0.004301 -0.011240 0.017932 10.31712 3.35605 11.83751 0.004301 -0.011240 -0.017932 7.09569 0.72044 7.37703 0.058048 0.009998 -0.024918 0.97607 0.72044 4.55931 -0.058048 0.009998 0.024918 4.06639 2.87572 16.51306 -0.058048 -0.009998 0.024918 10.18602 2.87572 19.33079 0.058048 -0.009998 -0.024918 8.14051 1.86575 7.11372 -0.021344 -0.085030 -0.033966 9.89411 1.86575 4.78779 0.021344 -0.085030 0.033966 3.02158 1.73041 16.77637 0.021344 0.085030 0.033966 1.26797 1.73041 19.10230 -0.021344 0.085030 -0.033966 3.07662 0.95958 7.20266 0.011348 -0.068404 0.046726 4.99513 0.95958 4.73368 -0.011348 -0.068404 -0.046726 8.08546 2.63658 16.68743 -0.011348 0.068404 -0.046726 6.16695 2.63658 19.15642 0.011348 0.068404 0.046726 1.86410 1.53828 6.34029 0.003482 -0.000257 -0.016901 6.20766 1.53828 5.59605 -0.003482 -0.000257 0.016901 9.29799 2.05788 17.54981 -0.003482 0.000257 0.016901 4.95442 2.05788 18.29404 0.003482 0.000257 -0.016901 2.72875 2.35466 3.75346 0.015226 0.051790 0.026658 5.34301 2.35466 8.18288 -0.015226 0.051790 -0.026658 8.43333 1.24151 20.13663 -0.015226 -0.051790 -0.026658 5.81908 1.24151 15.70722 0.015226 -0.051790 0.026658 7.77084 0.36631 3.66817 0.019082 -0.017090 0.043581 0.30092 0.36631 8.26817 -0.019082 -0.017090 -0.043581 3.39124 3.22985 20.22193 -0.019082 0.017090 -0.043581 10.86117 3.22985 15.62192 0.019082 0.017090 0.043581 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6121904274 eV energy without entropy= -511.6121904274 energy(sigma->0) = -511.61219043 d Force = 0.1697499E-02[-0.647E-02, 0.987E-02] d Energy = 0.2537955E-02-0.840E-03 d Force = 0.1251714E+02[ 0.125E+02, 0.126E+02] d Ewald = 0.1415231E+02-0.164E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.002538 1 .order -0.002408 -0.010314 0.005497 (g-gl).g = 0.103E-01 g.g = 0.103E-01 gl.gl = 0.000E+00 g(Force) = 0.987E-02 g(Stress)= 0.444E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.65232 (harmonic = 0.65232) maximal distance =0.00215899 next E = -511.613017 (d E = -0.00336) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2827685E-02 (-0.1719621E-01) number of electron 319.9999998 magnetization augmentation part 24.5089578 magnetization free energy = -0.505821700797E+03 energy without entropy= -0.505821700797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.5388744E-04 (-0.4742195E-03) number of electron 319.9999998 magnetization augmentation part 24.5033038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0913 1.0913 free energy = -0.505821754684E+03 energy without entropy= -0.505821754684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7701630E-04 (-0.1875448E-04) number of electron 319.9999998 magnetization augmentation part 24.5033038 magnetization free energy = -0.505821677668E+03 energy without entropy= -0.505821677668E+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 -39.0023 2 -39.0023 3 -39.3046 4 -39.3046 5 -95.7319 6 -95.7319 7 -95.7319 8 -95.7319 9 -75.4004 10 -75.4004 11 -75.4004 12 -75.4004 13 -75.3252 14 -75.3252 15 -75.3252 16 -75.3252 17 -75.3325 18 -75.3325 19 -75.3325 20 -75.3325 21 -75.3821 22 -75.3821 23 -75.3821 24 -75.3821 25 -75.2770 26 -75.2770 27 -75.2770 28 -75.2770 29 -75.1197 30 -75.1197 31 -75.1197 32 -75.1197 33 -75.3719 34 -75.3719 35 -75.3719 36 -75.3719 37 -75.7019 38 -75.7019 39 -75.7019 40 -75.7019 41 -75.3840 42 -75.3840 43 -75.3840 44 -75.3840 45 -75.4670 46 -75.4670 47 -75.4670 48 -75.4670 49 -38.8532 50 -38.8532 51 -38.8532 52 -38.8532 53 -38.8022 54 -38.8022 55 -38.8022 56 -38.8022 57 -38.6148 58 -38.6148 59 -38.6148 60 -38.6148 61 -38.7395 62 -38.7394 63 -38.7395 64 -38.7394 65 -39.0010 66 -39.0010 67 -39.0010 68 -39.0010 69 -38.9828 70 -38.9828 71 -38.9828 72 -38.9828 73 -39.1096 74 -39.1096 75 -39.1096 76 -39.1096 77 -38.8980 78 -38.8980 79 -38.8980 80 -38.8980 81 -38.7997 82 -38.7997 83 -38.7997 84 -38.7997 85 -38.9590 86 -38.9590 87 -38.9590 88 -38.9590 89 -39.0297 90 -39.0297 91 -39.0297 92 -39.0297 93 -38.9460 94 -38.9460 95 -38.9460 96 -38.9460 E-fermi : -1.2840 XC(G=0): -8.3401 alpha+bet : -6.7911 Fermi energy: -1.2839938486 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1058 2.00000 2 -24.1046 2.00000 3 -24.1034 2.00000 4 -24.1023 2.00000 5 -20.5947 2.00000 6 -20.5859 2.00000 7 -20.4119 2.00000 8 -20.3658 2.00000 9 -20.3137 2.00000 10 -20.2762 2.00000 11 -20.1872 2.00000 12 -20.1831 2.00000 13 -20.1564 2.00000 14 -20.1491 2.00000 15 -20.1359 2.00000 16 -20.1185 2.00000 17 -20.0656 2.00000 18 -20.0650 2.00000 19 -20.0588 2.00000 20 -20.0197 2.00000 21 -20.0191 2.00000 22 -19.9901 2.00000 23 -19.9828 2.00000 24 -19.9508 2.00000 25 -19.9346 2.00000 26 -19.9249 2.00000 27 -19.8468 2.00000 28 -19.8334 2.00000 29 -19.8013 2.00000 30 -19.8002 2.00000 31 -19.7883 2.00000 32 -19.7807 2.00000 33 -19.7193 2.00000 34 -19.7152 2.00000 35 -19.7127 2.00000 36 -19.7069 2.00000 37 -19.6634 2.00000 38 -19.6457 2.00000 39 -19.6341 2.00000 40 -19.6146 2.00000 41 -10.0140 2.00000 42 -9.9794 2.00000 43 -9.9563 2.00000 44 -9.9196 2.00000 45 -8.7536 2.00000 46 -8.7409 2.00000 47 -8.6242 2.00000 48 -8.5903 2.00000 49 -8.5825 2.00000 50 -8.5693 2.00000 51 -8.5287 2.00000 52 -8.5092 2.00000 53 -8.4167 2.00000 54 -8.4029 2.00000 55 -8.3753 2.00000 56 -8.3290 2.00000 57 -8.3032 2.00000 58 -8.2854 2.00000 59 -8.2258 2.00000 60 -8.1754 2.00000 61 -8.0257 2.00000 62 -8.0231 2.00000 63 -8.0071 2.00000 64 -7.9627 2.00000 65 -7.8829 2.00000 66 -7.8689 2.00000 67 -7.8553 2.00000 68 -7.8403 2.00000 69 -7.2408 2.00000 70 -7.2265 2.00000 71 -7.1935 2.00000 72 -7.1914 2.00000 73 -7.0272 2.00000 74 -6.9603 2.00000 75 -6.8163 2.00000 76 -6.7208 2.00000 77 -6.6002 2.00000 78 -6.5724 2.00000 79 -6.4598 2.00000 80 -6.4542 2.00000 81 -5.9809 2.00000 82 -5.9794 2.00000 83 -5.9267 2.00000 84 -5.9085 2.00000 85 -5.4641 2.00000 86 -5.4470 2.00000 87 -5.2837 2.00000 88 -5.2586 2.00000 89 -5.0910 2.00000 90 -5.0846 2.00000 91 -4.9016 2.00000 92 -4.8242 2.00000 93 -4.8107 2.00000 94 -4.8101 2.00000 95 -4.7623 2.00000 96 -4.7358 2.00000 97 -4.6737 2.00000 98 -4.6643 2.00000 99 -4.6145 2.00000 100 -4.4899 2.00000 101 -4.4872 2.00000 102 -4.4563 2.00000 103 -4.3394 2.00000 104 -4.3205 2.00000 105 -3.8644 2.00000 106 -3.8268 2.00000 107 -3.7894 2.00000 108 -3.7881 2.00000 109 -3.7730 2.00000 110 -3.7361 2.00000 111 -3.7195 2.00000 112 -3.7127 2.00000 113 -3.6319 2.00000 114 -3.6107 2.00000 115 -3.5544 2.00000 116 -3.4986 2.00000 117 -3.4433 2.00000 118 -3.4252 2.00000 119 -3.4217 2.00000 120 -3.4148 2.00000 121 -3.3888 2.00000 122 -3.3813 2.00000 123 -3.3678 2.00000 124 -3.3663 2.00000 125 -3.0863 2.00000 126 -3.0769 2.00000 127 -3.0717 2.00000 128 -3.0701 2.00000 129 -2.8364 2.00000 130 -2.8338 2.00000 131 -2.4590 2.00000 132 -2.4525 2.00000 133 -2.4103 2.00000 134 -2.3921 2.00000 135 -2.3812 2.00000 136 -2.3608 2.00000 137 -2.2674 2.00000 138 -2.2322 2.00000 139 -2.2056 2.00000 140 -2.2009 2.00000 141 -2.1727 2.00000 142 -2.0939 2.00000 143 -2.0774 2.00000 144 -2.0218 2.00000 145 -1.8362 2.00000 146 -1.8342 2.00000 147 -1.8260 2.00000 148 -1.7973 2.00000 149 -1.7599 2.00000 150 -1.7554 2.00000 151 -1.7492 2.00000 152 -1.7330 2.00000 153 -1.7328 2.00000 154 -1.7267 2.00000 155 -1.7262 2.00000 156 -1.7113 2.00000 157 -1.6827 2.00000 158 -1.6264 2.00000 159 -1.5619 2.00000 160 -1.5380 2.00000 161 3.8535 0.00000 162 4.2900 0.00000 163 4.3289 0.00000 164 5.1637 0.00000 165 5.7208 0.00000 166 6.3436 0.00000 167 6.8005 0.00000 168 6.8717 0.00000 169 6.8823 0.00000 170 7.0734 0.00000 171 7.0920 0.00000 172 7.1738 0.00000 173 7.1854 0.00000 174 7.2097 0.00000 175 7.2679 0.00000 176 7.2898 0.00000 177 7.3998 0.00000 178 7.4191 0.00000 179 7.5912 0.00000 180 7.7980 0.00000 181 7.8047 0.00000 182 7.9080 0.00000 183 7.9638 0.00000 184 8.0208 0.00000 185 8.1486 0.00000 186 8.1684 0.00000 187 8.2278 0.00000 188 8.3160 0.00000 189 8.4893 0.00000 190 8.5229 0.00000 191 8.5753 0.00000 192 8.6531 0.00000 193 8.6593 0.00000 194 8.6978 0.00000 195 8.9761 0.00000 196 8.9882 0.00000 197 9.0012 0.00000 198 9.1601 0.00000 199 9.1671 0.00000 200 9.1730 0.00000 201 9.2187 0.00000 202 9.3322 0.00000 203 9.4063 0.00000 204 9.4912 0.00000 205 9.5025 0.00000 206 9.5753 0.00000 207 9.5881 0.00000 208 9.6202 0.00000 209 9.7838 0.00000 210 9.7916 0.00000 211 9.8294 0.00000 212 9.8321 0.00000 213 10.1101 0.00000 214 10.2363 0.00000 215 10.2885 0.00000 216 10.3090 0.00000 217 10.3584 0.00000 218 10.4237 0.00000 219 10.4442 0.00000 220 10.5421 0.00000 221 10.6265 0.00000 222 10.6285 0.00000 223 10.6576 0.00000 224 10.6889 0.00000 k-point 2 : 0.3333 -0.0000 -0.0000 band No. band energies occupation 1 -24.1002 2.00000 2 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6.20847 1.53836 5.59627 0.004712 -0.001102 0.021443 9.30000 2.05792 17.55078 0.004712 0.001102 0.021443 4.95662 2.05792 18.29568 -0.004712 0.001102 -0.021443 2.72931 2.35537 3.75435 0.010850 0.021677 0.007338 5.34425 2.35537 8.18309 -0.010850 0.021677 -0.007338 8.43578 1.24090 20.13760 -0.010850 -0.021677 -0.007338 5.82084 1.24090 15.70886 0.010850 -0.021677 0.007338 7.77173 0.36577 3.66870 0.018721 -0.000343 0.033038 0.30183 0.36577 8.26874 -0.018721 -0.000343 -0.033038 3.39336 3.23051 20.22325 -0.018721 0.000343 -0.033038 10.86326 3.23051 15.62321 0.018721 0.000343 0.033038 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6130791453 eV energy without entropy= -511.6130791453 energy(sigma->0) = -511.61307915 d Force = 0.1246840E-02[ 0.243E-03, 0.225E-02] d Energy = 0.8887179E-03 0.358E-03 d Force =-0.4343061E+01[-0.435E+01,-0.434E+01] d Ewald =-0.4911636E+01 0.569E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3734127E-02 (-0.4867979E-01) number of electron 319.9999998 magnetization augmentation part 24.4874597 magnetization free energy = -0.505818020557E+03 energy without entropy= -0.505818020557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1077438E-02 (-0.1315496E-02) number of electron 319.9999998 magnetization augmentation part 24.5074601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 1.0961 free energy = -0.505816943119E+03 energy without entropy= -0.505816943119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2138465E-03 (-0.5637806E-04) number of electron 319.9999998 magnetization augmentation part 24.5093440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 1.0793 1.3731 free energy = -0.505816729273E+03 energy without entropy= -0.505816729273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.3187144E-04 (-0.1538905E-04) number of electron 319.9999998 magnetization augmentation part 24.5093440 magnetization free energy = -0.505816697401E+03 energy without entropy= -0.505816697401E+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 -38.9880 2 -38.9880 3 -39.2977 4 -39.2977 5 -95.7260 6 -95.7260 7 -95.7260 8 -95.7260 9 -75.3963 10 -75.3963 11 -75.3963 12 -75.3963 13 -75.3299 14 -75.3299 15 -75.3299 16 -75.3299 17 -75.3232 18 -75.3232 19 -75.3232 20 -75.3232 21 -75.3727 22 -75.3727 23 -75.3727 24 -75.3727 25 -75.2736 26 -75.2736 27 -75.2736 28 -75.2736 29 -75.1138 30 -75.1138 31 -75.1138 32 -75.1138 33 -75.3602 34 -75.3602 35 -75.3602 36 -75.3602 37 -75.7047 38 -75.7047 39 -75.7047 40 -75.7047 41 -75.3748 42 -75.3748 43 -75.3748 44 -75.3748 45 -75.4614 46 -75.4614 47 -75.4614 48 -75.4614 49 -38.8578 50 -38.8578 51 -38.8578 52 -38.8578 53 -38.8021 54 -38.8021 55 -38.8021 56 -38.8021 57 -38.6060 58 -38.6060 59 -38.6060 60 -38.6060 61 -38.7446 62 -38.7446 63 -38.7446 64 -38.7446 65 -39.0029 66 -39.0029 67 -39.0029 68 -39.0029 69 -38.9680 70 -38.9680 71 -38.9680 72 -38.9680 73 -39.1137 74 -39.1137 75 -39.1137 76 -39.1137 77 -38.9040 78 -38.9040 79 -38.9040 80 -38.9040 81 -38.7855 82 -38.7854 83 -38.7855 84 -38.7854 85 -38.9605 86 -38.9605 87 -38.9605 88 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-.355E-14 0.441E-11 0.476E-11 0.101E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 -1.89167 -0.00000 11.96827 -0.000000 0.000000 -0.000000 4.03407 3.16382 5.96625 -0.000000 0.001346 0.000000 7.12230 0.43177 17.91663 0.000000 -0.001346 -0.000000 8.19544 3.21233 2.91819 -0.030310 -0.004239 -0.008058 9.83250 3.21233 8.97854 0.030310 -0.004239 0.008058 2.96093 0.38326 20.96469 0.030310 0.004239 0.008058 1.32387 0.38326 14.90434 -0.030310 0.004239 -0.008058 2.21004 0.68213 3.24716 0.028512 -0.026751 -0.017777 5.85810 0.68213 8.68533 -0.028512 -0.026751 0.017777 8.94633 2.91346 20.63571 -0.028512 0.026751 0.017777 5.29828 2.91346 15.19755 0.028512 0.026751 -0.017777 9.22309 3.16726 3.98468 0.008110 0.005375 -0.005557 8.80485 3.16726 7.91204 -0.008110 0.005375 0.005557 1.93328 0.42833 19.89820 -0.008110 -0.005375 0.005557 2.35152 0.42833 15.97083 0.008110 -0.005375 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0.022297 0.003906 0.007104 11.07977 3.20250 12.42610 -0.022297 0.003906 -0.007104 7.71334 1.06741 6.68231 -0.019926 0.020544 0.027828 10.31460 1.06741 5.21441 0.019926 0.020544 -0.027828 3.44303 2.52817 17.20057 0.019926 -0.020544 -0.027828 0.84177 2.52817 18.66846 -0.019926 -0.020544 0.027828 2.73127 1.76447 6.74094 0.005232 0.018805 -0.018873 5.33687 1.76447 5.19155 -0.005232 0.018805 0.018873 8.42511 1.83111 17.14194 -0.005232 -0.018805 0.018873 5.81950 1.83111 18.69132 0.005232 -0.018805 -0.018873 12.81182 3.17665 4.24356 0.006356 -0.003788 -0.018138 5.21612 3.17665 7.65316 -0.006356 -0.003788 0.018138 -1.65545 0.41894 19.63931 -0.006356 0.003788 0.018138 5.94025 0.41894 16.22972 0.006356 0.003788 -0.018138 11.21106 1.35491 1.87100 -0.000291 -0.007818 -0.008455 6.81688 1.35491 10.02573 0.000291 -0.007818 0.008455 -0.05469 2.24067 22.01188 0.000291 0.007818 0.008455 4.33949 2.24067 13.85715 -0.000291 0.007818 -0.008455 10.07422 2.32995 1.30046 -0.012979 0.003227 -0.019818 7.95373 2.32995 10.59626 0.012979 0.003227 0.019818 1.08216 1.26563 22.58241 0.012979 -0.003227 0.019818 3.20265 1.26563 13.28662 -0.012979 -0.003227 -0.019818 4.58323 1.50115 1.57686 -0.027595 -0.006924 -0.012440 3.48491 1.50115 10.35563 0.027595 -0.006924 0.012440 6.57314 2.09443 22.30602 0.027595 0.006924 0.012440 7.67147 2.09443 13.52724 -0.027595 0.006924 -0.012440 5.89476 2.17199 2.14928 -0.005301 0.011112 0.004753 2.17338 2.17199 9.78321 0.005301 0.011112 -0.004753 5.26161 1.42359 21.73359 0.005301 -0.011112 -0.004753 8.98299 1.42359 14.09966 -0.005301 -0.011112 0.004753 7.72624 0.98013 1.21703 0.001622 0.006644 -0.001794 0.34190 0.98013 10.71547 -0.001622 0.006644 0.001794 3.43013 2.61545 22.66585 -0.001622 -0.006644 0.001794 10.81448 2.61545 13.16741 0.001622 -0.006644 -0.001794 3.44114 0.24027 23.81878 0.005025 0.017257 -0.009483 0.84366 0.24027 12.05025 -0.005025 0.017257 0.009483 7.71523 3.35532 0.06410 -0.005025 -0.017257 0.009483 10.31271 3.35532 11.83263 0.005025 -0.017257 -0.009483 7.09389 0.72048 7.37482 0.018919 -0.012407 0.011443 0.97424 0.72048 4.55767 -0.018919 -0.012407 -0.011443 4.06248 2.87511 16.50805 -0.018919 0.012407 -0.011443 10.18213 2.87511 19.32520 0.018919 0.012407 0.011443 8.13710 1.86397 7.11103 -0.001340 -0.038531 -0.015698 9.89084 1.86397 4.78569 0.001340 -0.038531 0.015698 3.01927 1.73162 16.77185 0.001340 0.038531 0.015698 1.26553 1.73162 19.09718 -0.001340 0.038531 -0.015698 3.07475 0.95896 7.20108 -0.015128 0.001491 0.006845 4.99339 0.95896 4.73141 0.015128 0.001491 -0.006845 8.08162 2.63663 16.68180 0.015128 -0.001491 -0.006845 6.16298 2.63663 19.15146 -0.015128 -0.001491 0.006845 1.86270 1.53800 6.33783 -0.033367 -0.006144 -0.036180 6.20544 1.53800 5.59467 0.033367 -0.006144 0.036180 9.29367 2.05759 17.54505 0.033367 0.006144 0.036180 4.95094 2.05759 18.28821 -0.033367 0.006144 -0.036180 2.72781 2.35455 3.75222 0.006041 0.002075 -0.013809 5.34033 2.35455 8.18028 -0.006041 0.002075 0.013809 8.42856 1.24103 20.13066 -0.006041 -0.002075 0.013809 5.81604 1.24103 15.70260 0.006041 -0.002075 -0.013809 7.76863 0.36644 3.66729 0.013977 -0.001008 0.018500 0.29951 0.36644 8.26521 -0.013977 -0.001008 -0.018500 3.38774 3.22915 20.21559 -0.013977 0.001008 -0.018500 10.85686 3.22915 15.61767 0.013977 0.001008 0.018500 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6164045965 eV energy without entropy= -511.6164045965 energy(sigma->0) = -511.61640460 d Force = 0.2527820E-02[ 0.126E-02, 0.379E-02] d Energy = 0.3325451E-02-0.798E-03 d Force = 0.2654437E+01[ 0.265E+01, 0.265E+01] d Ewald = 0.5640953E+01-0.299E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003325 1 .order -0.003332 -0.004812 -0.001852 (g-gl).g = 0.103E-01 g.g = 0.103E-01 gl.gl = 0.103E-01 g(Force) = 0.879E-02 g(Stress)= 0.147E-02 ortho = 0.181E-05 gamma = 0.99475 trial = 0.46879 opt step = 0.76203 (harmonic = 0.76203) maximal distance =0.00295006 next E = -511.616990 (d E = -0.00391) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4144271E-02 (-0.1888751E-01) number of electron 319.9999999 magnetization augmentation part 24.4967429 magnetization free energy = -0.505812585001E+03 energy without entropy= -0.505812585001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4466535E-03 (-0.5021194E-03) number of electron 319.9999999 magnetization augmentation part 24.5094023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1174 1.1174 free energy = -0.505812138348E+03 energy without entropy= -0.505812138348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.8452817E-04 (-0.2102981E-04) number of electron 319.9999999 magnetization augmentation part 24.5094023 magnetization free energy = -0.505812053820E+03 energy without entropy= -0.505812053820E+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 -38.9777 2 -38.9777 3 -39.2930 4 -39.2930 5 -95.7207 6 -95.7207 7 -95.7207 8 -95.7207 9 -75.3941 10 -75.3941 11 -75.3941 12 -75.3941 13 -75.3319 14 -75.3319 15 -75.3319 16 -75.3319 17 -75.3179 18 -75.3179 19 -75.3179 20 -75.3179 21 -75.3655 22 -75.3655 23 -75.3655 24 -75.3655 25 -75.2744 26 -75.2744 27 -75.2744 28 -75.2744 29 -75.1126 30 -75.1126 31 -75.1126 32 -75.1126 33 -75.3530 34 -75.3530 35 -75.3530 36 -75.3530 37 -75.7086 38 -75.7086 39 -75.7086 40 -75.7086 41 -75.3704 42 -75.3704 43 -75.3704 44 -75.3704 45 -75.4586 46 -75.4586 47 -75.4586 48 -75.4586 49 -38.8613 50 -38.8613 51 -38.8613 52 -38.8613 53 -38.8026 54 -38.8026 55 -38.8026 56 -38.8026 57 -38.6008 58 -38.6008 59 -38.6008 60 -38.6008 61 -38.7482 62 -38.7481 63 -38.7482 64 -38.7481 65 -39.0047 66 -39.0047 67 -39.0047 68 -39.0047 69 -38.9578 70 -38.9578 71 -38.9578 72 -38.9578 73 -39.1179 74 -39.1179 75 -39.1179 76 -39.1179 77 -38.9091 78 -38.9091 79 -38.9091 80 -38.9091 81 -38.7752 82 -38.7752 83 -38.7752 84 -38.7752 85 -38.9612 86 -38.9612 87 -38.9612 88 -38.9612 89 -39.0337 90 -39.0337 91 -39.0337 92 -39.0337 93 -38.9375 94 -38.9375 95 -38.9375 96 -38.9375 E-fermi : -1.2672 XC(G=0): -8.3461 alpha+bet : -6.8012 Fermi energy: -1.2671573705 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0945 2.00000 2 -24.0933 2.00000 3 -24.0922 2.00000 4 -24.0910 2.00000 5 -20.6022 2.00000 6 -20.5941 2.00000 7 -20.4173 2.00000 8 -20.3778 2.00000 9 -20.3128 2.00000 10 -20.2826 2.00000 11 -20.1817 2.00000 12 -20.1771 2.00000 13 -20.1515 2.00000 14 -20.1480 2.00000 15 -20.1326 2.00000 16 -20.1209 2.00000 17 -20.0613 2.00000 18 -20.0590 2.00000 19 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-.459E+02 0.416E+02 -.516E+00 0.640E+01 -.460E+01 -.482E-03 -.817E-03 -.226E-02 0.516E+01 0.395E+02 0.370E+02 -.568E+01 -.459E+02 -.416E+02 0.516E+00 0.640E+01 0.460E+01 0.482E-03 -.817E-03 0.226E-02 ----------------------------------------------------------------------------------------------- 0.799E-10 0.298E-10 -.134E-09 -.204E-13 0.000E+00 -.142E-13 0.888E-15 0.711E-14 0.266E-14 -.109E-10 -.617E-11 0.165E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 -1.89240 -0.00000 11.96620 -0.000000 -0.000000 0.000000 4.03237 3.16429 5.96470 0.000000 -0.010431 -0.000000 7.11855 0.43086 17.91250 -0.000000 0.010431 0.000000 8.19320 3.21219 2.91714 -0.050257 -0.012609 -0.048852 9.82870 3.21219 8.97547 0.050257 -0.012609 0.048852 2.95773 0.38296 20.96006 0.050257 0.012609 0.048852 1.32222 0.38296 14.90173 -0.050257 0.012609 -0.048852 2.20860 0.68229 3.24589 0.035065 -0.029207 -0.013940 5.85614 0.68229 8.68351 -0.035065 -0.029207 0.013940 8.94232 2.91286 20.63131 -0.035065 0.029207 0.013940 5.29478 2.91286 15.19369 0.035065 0.029207 -0.013940 9.22052 3.16642 3.98308 0.025034 0.014031 0.011206 8.80138 3.16642 7.90953 -0.025034 0.014031 -0.011206 1.93040 0.42874 19.89412 -0.025034 -0.014031 -0.011206 2.34954 0.42874 15.96767 0.025034 -0.014031 0.011206 8.82933 3.52954 1.59383 -0.016053 -0.003153 0.050106 9.19256 3.52954 10.29878 0.016053 -0.003153 -0.050106 2.32159 0.06562 22.28337 0.016053 0.003153 -0.050106 1.95836 0.06562 13.57842 -0.016053 0.003153 0.050106 7.50842 1.88800 2.80024 0.021960 0.035226 0.002005 10.51347 1.88800 9.09236 -0.021960 0.035226 -0.002005 3.64250 1.70715 21.07696 -0.021960 -0.035226 -0.002005 0.63745 1.70715 14.78484 0.021960 -0.035226 0.002005 10.67975 1.58506 1.06802 -0.001156 -0.001825 -0.014069 7.34214 1.58506 10.82459 0.001156 -0.001825 0.014069 0.47117 2.01009 22.80918 0.001156 0.001825 0.014069 3.80878 2.01009 13.05261 -0.001156 0.001825 -0.014069 5.07152 2.35832 1.63586 -0.041833 0.011637 -0.008083 2.99322 2.35832 10.29355 0.041833 0.011637 0.008083 6.07940 1.23684 22.24134 0.041833 -0.011637 0.008083 8.15770 1.23684 13.58365 -0.041833 -0.011637 -0.008083 7.98879 0.39325 0.47525 -0.013271 -0.027488 -0.038704 0.07596 0.39325 11.45415 0.013271 -0.027488 0.038704 3.16213 3.20190 23.40195 0.013271 0.027488 0.038704 11.07497 3.20190 12.42305 -0.013271 0.027488 -0.038704 7.70971 1.06719 6.67975 -0.012252 0.020367 0.025298 10.31219 1.06719 5.21285 0.012252 0.020367 -0.025298 3.44121 2.52797 17.19745 0.012252 -0.020367 -0.025298 0.83874 2.52797 18.66435 -0.012252 -0.020367 0.025298 2.72940 1.76455 6.73837 0.032186 0.002189 0.004508 5.33535 1.76455 5.19103 -0.032186 0.002189 -0.004508 8.42153 1.83061 17.13883 -0.032186 -0.002189 -0.004508 5.81557 1.83061 18.68617 0.032186 -0.002189 0.004508 12.80813 3.17579 4.24095 0.011647 0.012029 0.000242 5.21377 3.17579 7.65166 -0.011647 0.012029 -0.000242 -1.65720 0.41937 19.63625 -0.011647 -0.012029 -0.000242 5.93715 0.41937 16.22554 0.011647 -0.012029 0.000242 11.20704 1.35528 1.86901 0.016458 -0.021257 0.000526 6.81486 1.35528 10.02360 -0.016458 -0.021257 -0.000526 -0.05612 2.23988 22.00819 -0.016458 0.021257 -0.000526 4.33606 2.23988 13.85360 0.016458 0.021257 0.000526 10.07188 2.32905 1.29919 -0.026412 0.014006 -0.029121 7.95002 2.32905 10.59341 0.026412 0.014006 0.029121 1.07905 1.26611 22.57800 0.026412 -0.014006 0.029121 3.20090 1.26611 13.28379 -0.026412 -0.014006 -0.029121 4.58170 1.50105 1.57612 -0.033270 -0.003494 -0.018014 3.48305 1.50105 10.35328 0.033270 -0.003494 0.018014 6.56922 2.09410 22.30108 0.033270 0.003494 0.018014 7.66787 2.09410 13.52392 -0.033270 0.003494 -0.018014 5.89183 2.17181 2.14791 0.016961 0.013821 0.015945 2.17292 2.17181 9.78149 -0.016961 0.013821 -0.015945 5.25909 1.42335 21.72929 -0.016961 -0.013821 -0.015945 8.97800 1.42335 14.09571 0.016961 -0.013821 0.015945 7.72448 0.98020 1.21605 -0.012932 0.023889 0.017601 0.34026 0.98020 10.71335 0.012932 0.023889 -0.017601 3.42644 2.61495 22.66115 0.012932 -0.023889 -0.017601 10.81066 2.61495 13.16385 -0.012932 -0.023889 0.017601 3.43756 0.24039 23.81293 0.008932 0.022982 0.001204 0.84238 0.24039 12.04886 -0.008932 0.022982 -0.001204 7.71336 3.35476 0.06427 -0.008932 -0.022982 -0.001204 10.30854 3.35476 11.82834 0.008932 -0.022982 0.001204 7.09208 0.72049 7.37352 0.003831 -0.023879 0.016353 0.97267 0.72049 4.55588 -0.003831 -0.023879 -0.016353 4.05884 2.87467 16.50368 -0.003831 0.023879 -0.016353 10.17825 2.87467 19.32132 0.003831 0.023879 0.016353 8.13413 1.86266 7.10913 0.004850 -0.024448 -0.018409 9.88777 1.86266 4.78347 -0.004850 -0.024448 0.018409 3.01679 1.73250 16.76806 -0.004850 0.024448 0.018409 1.26316 1.73250 19.09373 0.004850 0.024448 -0.018409 3.07272 0.95896 7.19968 -0.022270 0.020542 -0.005438 4.99203 0.95896 4.72972 0.022270 0.020542 0.005438 8.07820 2.63619 16.67752 0.022270 -0.020542 0.005438 6.15890 2.63619 19.14748 -0.022270 -0.020542 -0.005438 1.86121 1.53778 6.33574 -0.051115 -0.009196 -0.045722 6.20354 1.53778 5.59366 0.051115 -0.009196 0.045722 9.28971 2.05738 17.54146 0.051115 0.009196 0.045722 4.94738 2.05738 18.28354 -0.051115 0.009196 -0.045722 2.72687 2.35404 3.75088 0.003226 -0.009630 -0.026727 5.33788 2.35404 8.17852 -0.003226 -0.009630 0.026727 8.42405 1.24112 20.12632 -0.003226 0.009630 0.026727 5.81304 1.24112 15.69868 0.003226 0.009630 -0.026727 7.76669 0.36686 3.66640 0.011041 -0.001589 0.009475 0.29806 0.36686 8.26300 -0.011041 -0.001589 -0.009475 3.38423 3.22830 20.21079 -0.011041 0.001589 -0.009475 10.85286 3.22830 15.61420 0.011041 0.001589 0.009475 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6169621045 eV energy without entropy= -511.6169621045 energy(sigma->0) = -511.61696210 d Force = 0.3469988E-03[-0.958E-04, 0.790E-03] d Energy = 0.5575080E-03-0.211E-03 d Force = 0.1660223E+01[ 0.166E+01, 0.166E+01] d Ewald = 0.3529473E+01-0.187E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.5691169E-02 (-0.5034888E-01) number of electron 320.0000000 magnetization augmentation part 24.4911130 magnetization free energy = -0.505806447178E+03 energy without entropy= -0.505806447178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1179210E-02 (-0.1414502E-02) number of electron 320.0000000 magnetization augmentation part 24.5114367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 1.3303 free energy = -0.505805267968E+03 energy without entropy= -0.505805267968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.2020444E-03 (-0.1014596E-03) number of electron 320.0000000 magnetization augmentation part 24.5164345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 1.0802 1.7736 free energy = -0.505805065924E+03 energy without entropy= -0.505805065924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.3658086E-04 (-0.1389278E-04) number of electron 320.0000000 magnetization augmentation part 24.5164345 magnetization free energy = -0.505805029343E+03 energy without entropy= -0.505805029343E+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 -38.9589 2 -38.9589 3 -39.2835 4 -39.2835 5 -95.7171 6 -95.7171 7 -95.7171 8 -95.7171 9 -75.3970 10 -75.3970 11 -75.3970 12 -75.3970 13 -75.3072 14 -75.3072 15 -75.3072 16 -75.3072 17 -75.3165 18 -75.3165 19 -75.3165 20 -75.3165 21 -75.3717 22 -75.3717 23 -75.3717 24 -75.3717 25 -75.2703 26 -75.2703 27 -75.2703 28 -75.2703 29 -75.1072 30 -75.1072 31 -75.1072 32 -75.1072 33 -75.3438 34 -75.3438 35 -75.3438 36 -75.3438 37 -75.7106 38 -75.7106 39 -75.7106 40 -75.7106 41 -75.3540 42 -75.3540 43 -75.3540 44 -75.3540 45 -75.4541 46 -75.4541 47 -75.4541 48 -75.4541 49 -38.8592 50 -38.8592 51 -38.8592 52 -38.8592 53 -38.7989 54 -38.7989 55 -38.7989 56 -38.7989 57 -38.5930 58 -38.5930 59 -38.5930 60 -38.5930 61 -38.7379 62 -38.7379 63 -38.7379 64 -38.7379 65 -38.9885 66 -38.9885 67 -38.9885 68 -38.9885 69 -38.9614 70 -38.9614 71 -38.9614 72 -38.9614 73 -39.1268 74 -39.1268 75 -39.1268 76 -39.1268 77 -38.9248 78 -38.9248 79 -38.9248 80 -38.9248 81 -38.7651 82 -38.7651 83 -38.7651 84 -38.7651 85 -38.9256 86 -38.9256 87 -38.9256 88 -38.9256 89 -39.0273 90 -39.0273 91 -39.0273 92 -39.0273 93 -38.9423 94 -38.9423 95 -38.9423 96 -38.9423 E-fermi : -1.2634 XC(G=0): -8.3502 alpha+bet : -6.8080 Fermi energy: -1.2633660508 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1025 2.00000 2 -24.1014 2.00000 3 -24.1001 2.00000 4 -24.0990 2.00000 5 -20.6068 2.00000 6 -20.5993 2.00000 7 -20.4211 2.00000 8 -20.3883 2.00000 9 -20.3055 2.00000 10 -20.2815 2.00000 11 -20.1778 2.00000 12 -20.1751 2.00000 13 -20.1501 2.00000 14 -20.1406 2.00000 15 -20.1341 2.00000 16 -20.1171 2.00000 17 -20.0632 2.00000 18 -20.0601 2.00000 19 -20.0482 2.00000 20 -20.0096 2.00000 21 -20.0024 2.00000 22 -19.9776 2.00000 23 -19.9730 2.00000 24 -19.9407 2.00000 25 -19.9242 2.00000 26 -19.9152 2.00000 27 -19.8312 2.00000 28 -19.8211 2.00000 29 -19.7936 2.00000 30 -19.7890 2.00000 31 -19.7825 2.00000 32 -19.7685 2.00000 33 -19.7170 2.00000 34 -19.7076 2.00000 35 -19.7065 2.00000 36 -19.7045 2.00000 37 -19.6542 2.00000 38 -19.6328 2.00000 39 -19.6210 2.00000 40 -19.6007 2.00000 41 -10.0005 2.00000 42 -9.9656 2.00000 43 -9.9413 2.00000 44 -9.9045 2.00000 45 -8.7500 2.00000 46 -8.7401 2.00000 47 -8.6138 2.00000 48 -8.5969 2.00000 49 -8.5798 2.00000 50 -8.5730 2.00000 51 -8.5156 2.00000 52 -8.5086 2.00000 53 -8.4098 2.00000 54 -8.3975 2.00000 55 -8.3623 2.00000 56 -8.3187 2.00000 57 -8.2905 2.00000 58 -8.2807 2.00000 59 -8.2127 2.00000 60 -8.1672 2.00000 61 -8.0165 2.00000 62 -8.0054 2.00000 63 -7.9971 2.00000 64 -7.9436 2.00000 65 -7.8594 2.00000 66 -7.8440 2.00000 67 -7.8286 2.00000 68 -7.8143 2.00000 69 -7.2342 2.00000 70 -7.2199 2.00000 71 -7.1844 2.00000 72 -7.1833 2.00000 73 -7.0176 2.00000 74 -6.9491 2.00000 75 -6.8066 2.00000 76 -6.7106 2.00000 77 -6.5867 2.00000 78 -6.5607 2.00000 79 -6.4484 2.00000 80 -6.4410 2.00000 81 -5.9711 2.00000 82 -5.9705 2.00000 83 -5.9231 2.00000 84 -5.9042 2.00000 85 -5.4671 2.00000 86 -5.4505 2.00000 87 -5.2902 2.00000 88 -5.2656 2.00000 89 -5.0766 2.00000 90 -5.0712 2.00000 91 -4.9050 2.00000 92 -4.8327 2.00000 93 -4.7932 2.00000 94 -4.7893 2.00000 95 -4.7405 2.00000 96 -4.7191 2.00000 97 -4.6617 2.00000 98 -4.6509 2.00000 99 -4.6076 2.00000 100 -4.4915 2.00000 101 -4.4799 2.00000 102 -4.4417 2.00000 103 -4.3502 2.00000 104 -4.3223 2.00000 105 -3.8563 2.00000 106 -3.8178 2.00000 107 -3.7842 2.00000 108 -3.7825 2.00000 109 -3.7636 2.00000 110 -3.7235 2.00000 111 -3.7129 2.00000 112 -3.7018 2.00000 113 -3.6200 2.00000 114 -3.5965 2.00000 115 -3.5432 2.00000 116 -3.4873 2.00000 117 -3.4351 2.00000 118 -3.4184 2.00000 119 -3.4152 2.00000 120 -3.4058 2.00000 121 -3.3760 2.00000 122 -3.3710 2.00000 123 -3.3540 2.00000 124 -3.3516 2.00000 125 -3.0868 2.00000 126 -3.0826 2.00000 127 -3.0809 2.00000 128 -3.0778 2.00000 129 -2.8227 2.00000 130 -2.8204 2.00000 131 -2.4379 2.00000 132 -2.4298 2.00000 133 -2.4058 2.00000 134 -2.3854 2.00000 135 -2.3693 2.00000 136 -2.3490 2.00000 137 -2.2627 2.00000 138 -2.2232 2.00000 139 -2.1855 2.00000 140 -2.1822 2.00000 141 -2.1677 2.00000 142 -2.0773 2.00000 143 -2.0675 2.00000 144 -2.0046 2.00000 145 -1.8196 2.00000 146 -1.8190 2.00000 147 -1.8096 2.00000 148 -1.7819 2.00000 149 -1.7490 2.00000 150 -1.7445 2.00000 151 -1.7359 2.00000 152 -1.7224 2.00000 153 -1.7191 2.00000 154 -1.7138 2.00000 155 -1.7137 2.00000 156 -1.6986 2.00000 157 -1.6710 2.00000 158 -1.6128 2.00000 159 -1.5475 2.00000 160 -1.5236 2.00000 161 3.8784 0.00000 162 4.3141 0.00000 163 4.3554 0.00000 164 5.1866 0.00000 165 5.7548 0.00000 166 6.3739 0.00000 167 6.8332 0.00000 168 6.8952 0.00000 169 6.9101 0.00000 170 7.0933 0.00000 171 7.1205 0.00000 172 7.1929 0.00000 173 7.2082 0.00000 174 7.2403 0.00000 175 7.2945 0.00000 176 7.3154 0.00000 177 7.4269 0.00000 178 7.4327 0.00000 179 7.6118 0.00000 180 7.8243 0.00000 181 7.8336 0.00000 182 7.9350 0.00000 183 7.9897 0.00000 184 8.0485 0.00000 185 8.1776 0.00000 186 8.1922 0.00000 187 8.2542 0.00000 188 8.3412 0.00000 189 8.5150 0.00000 190 8.5521 0.00000 191 8.5919 0.00000 192 8.6770 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-0.019159 -0.018717 7.08937 0.71986 7.37176 -0.015356 -0.034404 0.027639 0.97065 0.71986 4.55277 0.015356 -0.034404 -0.027639 4.05433 2.87458 16.49614 0.015356 0.034404 -0.027639 10.17305 2.87458 19.31514 -0.015356 0.034404 0.027639 8.12987 1.86030 7.10581 0.032110 0.039192 0.007537 9.88285 1.86030 4.78100 -0.032110 0.039192 -0.007537 3.01383 1.73414 16.76209 -0.032110 -0.039192 -0.007537 1.26085 1.73414 19.08691 0.032110 -0.039192 0.007537 3.06953 0.95944 7.19712 -0.010975 0.006611 0.001106 4.99050 0.95944 4.72741 0.010975 0.006611 -0.001106 8.07417 2.63499 16.67079 0.010975 -0.006611 -0.001106 6.15321 2.63499 19.14050 -0.010975 -0.006611 0.001106 1.85806 1.53719 6.33134 0.014114 0.010977 -0.018411 6.20196 1.53719 5.59319 -0.014114 0.010977 0.018411 9.28564 2.05725 17.53657 -0.014114 -0.010977 0.018411 4.94174 2.05725 18.27472 0.014114 -0.010977 -0.018411 2.72561 2.35303 3.74822 0.005067 0.004844 -0.022642 5.33442 2.35303 8.17630 -0.005067 0.004844 0.022642 8.41810 1.24141 20.11968 -0.005067 -0.004844 0.022642 5.80928 1.24141 15.69160 0.005067 -0.004844 -0.022642 7.76380 0.36732 3.66542 0.005903 0.008033 -0.010675 0.29623 0.36732 8.25910 -0.005903 0.008033 0.010675 3.37991 3.22712 20.20248 -0.005903 -0.008033 0.010675 10.84748 3.22712 15.60880 0.005903 -0.008033 -0.010675 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6184290102 eV energy without entropy= -511.6184290102 energy(sigma->0) = -511.61842901 d Force = 0.1384617E-02[-0.658E-03, 0.343E-02] d Energy = 0.1466906E-02-0.823E-04 d Force =-0.4103993E-01[-0.495E-01,-0.326E-01] d Ewald = 0.3350990E+01-0.339E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001467 1 .order -0.001535 -0.003773 0.000703 (g-gl).g = 0.714E-02 g.g = 0.694E-02 gl.gl = 0.103E-01 g(Force) = 0.673E-02 g(Stress)= 0.212E-03 ortho = 0.308E-03 gamma = 0.69548 trial = 0.52744 opt step = 0.44458 (harmonic = 0.44458) maximal distance =0.00171694 next E = -511.618552 (d E = -0.00159) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1390825E-02 (-0.1258985E-02) number of electron 319.9999999 magnetization augmentation part 24.5163714 magnetization free energy = -0.505806456749E+03 energy without entropy= -0.505806456749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2437670E-04 (-0.3443997E-04) number of electron 319.9999999 magnetization augmentation part 24.5163714 magnetization free energy = -0.505806432373E+03 energy without entropy= -0.505806432373E+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 -38.9605 2 -38.9605 3 -39.2849 4 -39.2849 5 -95.7197 6 -95.7197 7 -95.7197 8 -95.7197 9 -75.3981 10 -75.3981 11 -75.3981 12 -75.3981 13 -75.3123 14 -75.3123 15 -75.3123 16 -75.3123 17 -75.3181 18 -75.3181 19 -75.3181 20 -75.3181 21 -75.3721 22 -75.3721 23 -75.3721 24 -75.3721 25 -75.2728 26 -75.2728 27 -75.2728 28 -75.2728 29 -75.1103 30 -75.1103 31 -75.1103 32 -75.1103 33 -75.3464 34 -75.3464 35 -75.3464 36 -75.3464 37 -75.7116 38 -75.7116 39 -75.7116 40 -75.7116 41 -75.3567 42 -75.3567 43 -75.3567 44 -75.3567 45 -75.4564 46 -75.4564 47 -75.4564 48 -75.4564 49 -38.8607 50 -38.8608 51 -38.8607 52 -38.8608 53 -38.8013 54 -38.8013 55 -38.8013 56 -38.8013 57 -38.5957 58 -38.5957 59 -38.5957 60 -38.5957 61 -38.7414 62 -38.7414 63 -38.7414 64 -38.7414 65 -38.9921 66 -38.9921 67 -38.9921 68 -38.9921 69 -38.9595 70 -38.9595 71 -38.9595 72 -38.9595 73 -39.1268 74 -39.1268 75 -39.1268 76 -39.1268 77 -38.9227 78 -38.9227 79 -38.9227 80 -38.9227 81 -38.7656 82 -38.7656 83 -38.7656 84 -38.7656 85 -38.9294 86 -38.9294 87 -38.9294 88 -38.9294 89 -39.0297 90 -39.0297 91 -39.0297 92 -39.0297 93 -38.9428 94 -38.9428 95 -38.9428 96 -38.9428 E-fermi : -1.2648 XC(G=0): 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2.00000 126 -3.1253 2.00000 127 -2.8914 2.00000 128 -2.8792 2.00000 129 -2.7317 2.00000 130 -2.7111 2.00000 131 -2.4919 2.00000 132 -2.4601 2.00000 133 -2.4473 2.00000 134 -2.4024 2.00000 135 -2.3654 2.00000 136 -2.3308 2.00000 137 -2.3197 2.00000 138 -2.2874 2.00000 139 -2.2523 2.00000 140 -2.1995 2.00000 141 -2.1396 2.00000 142 -2.1370 2.00000 143 -2.0624 2.00000 144 -2.0223 2.00000 145 -1.9271 2.00000 146 -1.8823 2.00000 147 -1.8230 2.00000 148 -1.8115 2.00000 149 -1.7780 2.00000 150 -1.7603 2.00000 151 -1.7512 2.00000 152 -1.7398 2.00000 153 -1.7289 2.00000 154 -1.7096 2.00000 155 -1.7039 2.00000 156 -1.6636 2.00000 157 -1.6218 2.00000 158 -1.6077 2.00000 159 -1.5718 2.00000 160 -1.4897 2.00000 161 4.6858 0.00000 162 4.9489 0.00000 163 5.1327 0.00000 164 5.6992 0.00000 165 6.1652 0.00000 166 6.3148 0.00000 167 6.4744 0.00000 168 6.4940 0.00000 169 6.8698 0.00000 170 6.8742 0.00000 171 6.9126 0.00000 172 7.0117 0.00000 173 7.1445 0.00000 174 7.2171 0.00000 175 7.3489 0.00000 176 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----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.89263 -0.00000 11.96286 -0.000000 0.000000 0.000000 4.03038 3.16443 5.96264 0.000000 -0.022079 -0.000000 7.11445 0.43012 17.90672 -0.000000 0.022079 0.000000 8.18906 3.21165 2.91497 0.052600 -0.002170 0.027779 9.82510 3.21165 8.97275 -0.052600 -0.002170 -0.027779 2.95578 0.38290 20.95439 -0.052600 0.002170 -0.027779 1.31973 0.38290 14.89661 0.052600 0.002170 0.027779 2.20773 0.68181 3.24401 -0.002256 0.001151 -0.004864 5.85304 0.68181 8.68128 0.002256 0.001151 0.004864 8.93711 2.91274 20.62535 0.002256 -0.001151 0.004864 5.29180 2.91274 15.18809 -0.002256 -0.001151 -0.004864 9.21759 3.16570 3.98154 -0.011065 0.017961 -0.022816 8.79658 3.16570 7.90618 0.011065 0.017961 0.022816 1.92725 0.42885 19.88782 0.011065 -0.017961 0.022816 2.34826 0.42885 15.96318 -0.011065 -0.017961 -0.022816 8.82584 3.52932 1.59316 -0.005605 -0.001324 0.014105 9.18833 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0.011435 7.70508 1.06735 6.67722 -0.017904 -0.019432 -0.007907 10.30908 1.06735 5.21050 0.017904 -0.019432 0.007907 3.43975 2.52720 17.19214 0.017904 0.019432 0.007907 0.83576 2.52720 18.65886 -0.017904 0.019432 -0.007907 2.72806 1.76460 6.73523 -0.034945 -0.004049 -0.021864 5.33271 1.76460 5.19006 0.034945 -0.004049 0.021864 8.41678 1.82995 17.13414 0.034945 0.004049 0.021864 5.81213 1.82995 18.67930 -0.034945 0.004049 -0.021864 12.80339 3.17501 4.23820 0.013234 -0.005250 0.008839 5.21078 3.17501 7.64952 -0.013234 -0.005250 -0.008839 -1.65855 0.41954 19.63116 -0.013234 0.005250 -0.008839 5.93406 0.41954 16.21984 0.013234 0.005250 0.008839 11.20214 1.35515 1.86709 0.019123 -0.025125 -0.004751 6.81203 1.35515 10.02063 -0.019123 -0.025125 0.004751 -0.05730 2.23940 22.00227 -0.019123 0.025125 0.004751 4.33281 2.23940 13.84873 0.019123 0.025125 -0.004751 10.06792 2.32830 1.29742 -0.024812 0.009612 -0.037019 7.94624 2.32830 10.59030 0.024812 0.009612 0.037019 1.07692 1.26626 22.57194 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0.71996 4.55326 0.011851 -0.032502 -0.024938 4.05504 2.87460 16.49733 0.011851 0.032502 -0.024938 10.17387 2.87460 19.31611 -0.011851 0.032502 0.024938 8.13054 1.86067 7.10634 0.027551 0.029365 0.003413 9.88362 1.86067 4.78139 -0.027551 0.029365 -0.003413 3.01430 1.73388 16.76303 -0.027551 -0.029365 -0.003413 1.26122 1.73388 19.08798 0.027551 -0.029365 0.003413 3.07003 0.95937 7.19752 -0.012723 0.008954 -0.000429 4.99074 0.95937 4.72777 0.012723 0.008954 0.000429 8.07481 2.63518 16.67184 0.012723 -0.008954 0.000429 6.15410 2.63518 19.14159 -0.012723 -0.008954 -0.000429 1.85856 1.53728 6.33203 0.004455 0.007951 -0.022973 6.20221 1.53728 5.59326 -0.004455 0.007951 0.022973 9.28628 2.05727 17.53733 -0.004455 -0.007951 0.022973 4.94263 2.05727 18.27610 0.004455 -0.007951 -0.022973 2.72580 2.35319 3.74864 0.005152 0.003637 -0.022668 5.33496 2.35319 8.17665 -0.005152 0.003637 0.022668 8.41903 1.24136 20.12072 -0.005152 -0.003637 0.022668 5.80987 1.24136 15.69272 0.005152 -0.003637 -0.022668 7.76425 0.36725 3.66558 0.006716 0.005545 -0.006972 0.29652 0.36725 8.25971 -0.006716 0.005545 0.006972 3.38059 3.22730 20.20379 -0.006716 -0.005545 0.006972 10.84832 3.22730 15.60965 0.006716 -0.005545 -0.006972 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6184973880 eV energy without entropy= -511.6184973880 energy(sigma->0) = -511.61849739 d Force = 0.4964073E-04[-0.414E-05, 0.103E-03] d Energy = 0.6837784E-04-0.187E-04 d Force = 0.7495674E-02[ 0.729E-02, 0.770E-02] d Ewald =-0.5256281E+00 0.533E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1686297E-02 (-0.2306709E-01) number of electron 320.0000000 magnetization augmentation part 24.5032878 magnetization free energy = -0.505804770452E+03 energy without entropy= -0.505804770452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.3951707E-04 (-0.4712968E-03) number of electron 320.0000000 magnetization augmentation part 24.5111623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 1.1767 free energy = -0.505804730935E+03 energy without entropy= -0.505804730935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.6488075E-04 (-0.2467802E-04) number of electron 320.0000000 magnetization augmentation part 24.5111623 magnetization free energy = -0.505804666055E+03 energy without entropy= -0.505804666055E+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 -38.9551 2 -38.9551 3 -39.2798 4 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-.204E-13 0.799E-14 -.370E-11 0.179E-10 0.182E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 -1.89273 -0.00000 11.96084 0.000000 0.000000 -0.000000 4.02901 3.16457 5.96138 0.000000 -0.025060 -0.000000 7.11165 0.43019 17.90319 -0.000000 0.025060 0.000000 8.18743 3.21179 2.91423 0.006027 -0.008043 0.023220 9.82134 3.21179 8.97047 -0.006027 -0.008043 -0.023220 2.95323 0.38297 20.95034 -0.006027 0.008043 -0.023220 1.31932 0.38297 14.89410 0.006027 0.008043 0.023220 2.20708 0.68161 3.24265 -0.010304 0.009409 0.005259 5.85094 0.68161 8.68012 0.010304 0.009409 -0.005259 8.93358 2.91315 20.62192 0.010304 -0.009409 -0.005259 5.28972 2.91315 15.18445 -0.010304 -0.009409 0.005259 9.21529 3.16619 3.98007 0.015396 0.012080 0.009603 8.79347 3.16619 7.90463 -0.015396 0.012080 -0.009603 1.92536 0.42857 19.88450 -0.015396 -0.012080 -0.009603 2.34718 0.42857 15.95994 0.015396 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-0.022298 -0.002565 7.08796 0.71889 7.37189 -0.008856 -0.026426 0.017699 0.97005 0.71889 4.55088 0.008856 -0.026426 -0.017699 4.05269 2.87587 16.49268 0.008856 0.026426 -0.017699 10.17060 2.87587 19.31369 -0.008856 0.026426 0.017699 8.12872 1.86027 7.10468 0.011454 0.011695 -0.007000 9.88004 1.86027 4.78002 -0.011454 0.011695 0.007000 3.01193 1.73449 16.75989 -0.011454 -0.011695 0.007000 1.26062 1.73449 19.08455 0.011454 -0.011695 -0.007000 3.06782 0.96006 7.19621 -0.015974 0.013821 -0.005408 4.99019 0.96006 4.72656 0.015974 0.013821 0.005408 8.07283 2.63470 16.66836 0.015974 -0.013821 0.005408 6.15046 2.63470 19.13801 -0.015974 -0.013821 -0.005408 1.85677 1.53739 6.32898 0.011070 0.008607 -0.020200 6.20124 1.53739 5.59379 -0.011070 0.008607 0.020200 9.28388 2.05737 17.53559 -0.011070 -0.008607 0.020200 4.93941 2.05737 18.27078 0.011070 -0.008607 -0.020200 2.72521 2.35308 3.74659 0.007891 0.022264 -0.009863 5.33281 2.35308 8.17618 -0.007891 0.022264 0.009863 8.41545 1.24168 20.11798 -0.007891 -0.022264 0.009863 5.80785 1.24168 15.68839 0.007891 -0.022264 -0.009863 7.76274 0.36774 3.66499 0.005172 -0.002193 -0.005316 0.29527 0.36774 8.25778 -0.005172 -0.002193 0.005316 3.37792 3.22702 20.19958 -0.005172 0.002193 0.005316 10.84538 3.22702 15.60679 0.005172 0.002193 -0.005316 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6202594024 eV energy without entropy= -511.6202594023 energy(sigma->0) = -511.62025940 d Force = 0.1716176E-02[ 0.128E-02, 0.215E-02] d Energy = 0.1762014E-02-0.458E-04 d Force = 0.2738489E+00[ 0.273E+00, 0.274E+00] d Ewald = 0.1641627E+01-0.137E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001762 1 .order -0.001727 -0.002149 -0.001305 (g-gl).g = 0.447E-02 g.g = 0.444E-02 gl.gl = 0.694E-02 g(Force) = 0.418E-02 g(Stress)= 0.266E-03 ortho =-0.367E-03 gamma = 0.64354 trial = 0.51087 opt step = 1.30105 (harmonic = 1.30105) maximal distance =0.00467547 next E = -511.621233 (d E = -0.00274) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4242483E-02 (-0.5455270E-01) number of electron 320.0000001 magnetization augmentation part 24.4984128 magnetization free energy = -0.505800488452E+03 energy without entropy= -0.505800488452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1541279E-03 (-0.1082287E-02) number of electron 320.0000001 magnetization augmentation part 24.5103648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 1.2179 free energy = -0.505800334324E+03 energy without entropy= -0.505800334324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1658178E-03 (-0.6520769E-04) number of electron 320.0000001 magnetization augmentation part 24.5148742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 1.1413 1.8765 free energy = -0.505800168506E+03 energy without entropy= -0.505800168506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2954074E-04 (-0.1374742E-04) number of electron 320.0000001 magnetization augmentation part 24.5148742 magnetization free energy = -0.505800138965E+03 energy without entropy= -0.505800138965E+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 -38.9433 2 -38.9433 3 -39.2708 4 -39.2708 5 -95.7132 6 -95.7132 7 -95.7132 8 -95.7132 9 -75.3864 10 -75.3864 11 -75.3864 12 -75.3864 13 -75.3207 14 -75.3207 15 -75.3207 16 -75.3207 17 -75.3218 18 -75.3218 19 -75.3218 20 -75.3218 21 -75.3604 22 -75.3604 23 -75.3604 24 -75.3604 25 -75.2640 26 -75.2640 27 -75.2640 28 -75.2640 29 -75.1022 30 -75.1022 31 -75.1022 32 -75.1022 33 -75.3342 34 -75.3342 35 -75.3342 36 -75.3342 37 -75.7055 38 -75.7055 39 -75.7055 40 -75.7055 41 -75.3398 42 -75.3398 43 -75.3398 44 -75.3398 45 -75.4438 46 -75.4438 47 -75.4438 48 -75.4438 49 -38.8445 50 -38.8445 51 -38.8445 52 -38.8445 53 -38.7945 54 -38.7945 55 -38.7945 56 -38.7945 57 -38.5855 58 -38.5855 59 -38.5855 60 -38.5855 61 -38.7330 62 -38.7329 63 -38.7330 64 -38.7329 65 -38.9718 66 -38.9718 67 -38.9718 68 -38.9718 69 -38.9404 70 -38.9404 71 -38.9404 72 -38.9404 73 -39.1109 74 -39.1109 75 -39.1109 76 -39.1109 77 -38.9046 78 -38.9046 79 -38.9046 80 -38.9046 81 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18.26255 0.019247 -0.008938 -0.017815 2.72428 2.35291 3.74342 0.012820 0.052428 0.010249 5.32948 2.35291 8.17545 -0.012820 0.052428 -0.010249 8.40991 1.24217 20.11374 -0.012820 -0.052428 -0.010249 5.80471 1.24217 15.68171 0.012820 -0.052428 0.010249 7.76040 0.36850 3.66408 0.003135 -0.015838 -0.002337 0.29335 0.36850 8.25478 -0.003135 -0.015838 0.002337 3.37378 3.22658 20.19307 -0.003135 0.015838 0.002337 10.84083 3.22658 15.60237 0.003135 0.015838 -0.002337 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6211980624 eV energy without entropy= -511.6211980624 energy(sigma->0) = -511.62119806 d Force = 0.9771795E-03[-0.297E-04, 0.198E-02] d Energy = 0.9386600E-03 0.385E-04 d Force = 0.4214534E+00[ 0.420E+00, 0.423E+00] d Ewald = 0.2537564E+01-0.212E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7857488E-03 (-0.6606507E-02) number of electron 320.0000002 magnetization augmentation part 24.5097546 magnetization free energy = -0.505799382757E+03 energy without entropy= -0.505799382757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2742089E-04 (-0.1183808E-03) number of electron 320.0000002 magnetization augmentation part 24.5135211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0510 1.0510 free energy = -0.505799410178E+03 energy without entropy= -0.505799410178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1509213E-04 (-0.3371136E-05) number of electron 320.0000002 magnetization augmentation part 24.5135211 magnetization free energy = -0.505799395086E+03 energy without entropy= -0.505799395086E+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 -38.9416 2 -38.9416 3 -39.2693 4 -39.2693 5 -95.7118 6 -95.7118 7 -95.7118 8 -95.7118 9 -75.3868 10 -75.3867 11 -75.3868 12 -75.3867 13 -75.3189 14 -75.3189 15 -75.3189 16 -75.3189 17 -75.3186 18 -75.3186 19 -75.3186 20 -75.3186 21 -75.3620 22 -75.3620 23 -75.3620 24 -75.3620 25 -75.2641 26 -75.2641 27 -75.2641 28 -75.2641 29 -75.1034 30 -75.1034 31 -75.1034 32 -75.1034 33 -75.3344 34 -75.3344 35 -75.3344 36 -75.3344 37 -75.7068 38 -75.7068 39 -75.7068 40 -75.7068 41 -75.3385 42 -75.3385 43 -75.3385 44 -75.3385 45 -75.4441 46 -75.4441 47 -75.4441 48 -75.4441 49 -38.8449 50 -38.8449 51 -38.8449 52 -38.8449 53 -38.7938 54 -38.7938 55 -38.7938 56 -38.7938 57 -38.5860 58 -38.5860 59 -38.5860 60 -38.5860 61 -38.7349 62 -38.7349 63 -38.7349 64 -38.7349 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0.367E+02 -.562E+01 -.461E+02 -.413E+02 0.509E+00 0.643E+01 0.457E+01 0.251E-03 -.776E-03 0.296E-03 ----------------------------------------------------------------------------------------------- -.181E-10 -.351E-10 0.113E-09 -.206E-12 -.220E-12 0.185E-12 -.258E-13 0.533E-14 0.888E-15 -.293E-11 0.755E-11 0.366E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.89305 -0.00000 11.95710 -0.000000 0.000000 0.000000 4.02611 3.16468 5.95896 0.000000 -0.032035 -0.000000 7.10569 0.43052 17.89647 -0.000000 0.032035 0.000000 8.18361 3.21198 2.91280 -0.052850 -0.009641 0.006704 9.81387 3.21198 8.96593 0.052850 -0.009641 -0.006704 2.94819 0.38322 20.94262 0.052850 0.009641 -0.006704 1.31793 0.38322 14.88950 -0.052850 0.009641 0.006704 2.20559 0.68129 3.24003 -0.021730 0.015280 0.018556 5.84663 0.68129 8.67789 0.021730 0.015280 -0.018556 8.92621 2.91391 20.61540 0.021730 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11.19292 1.35368 1.86269 -0.000280 -0.004772 -0.019972 6.80457 1.35368 10.01604 0.000280 -0.004772 0.019972 -0.06112 2.24152 21.99273 0.000280 0.004772 0.019972 4.32723 2.24152 13.83939 -0.000280 0.004772 -0.019972 10.05744 2.32862 1.29080 -0.008034 0.001165 -0.022577 7.94005 2.32862 10.58794 0.008034 0.001165 0.022577 1.07436 1.26658 22.56463 0.008034 -0.001165 0.022577 3.19175 1.26658 13.26749 -0.008034 -0.001165 -0.022577 4.57046 1.50177 1.57097 -0.012013 0.019568 -0.009826 3.48175 1.50177 10.34695 0.012013 0.019568 0.009826 6.56134 2.09343 22.28446 0.012013 -0.019568 0.009826 7.65005 2.09343 13.50848 -0.012013 -0.019568 -0.009826 5.88077 2.17483 2.14461 -0.016976 0.006951 0.001222 2.17145 2.17483 9.77330 0.016976 0.006951 -0.001222 5.25103 1.42037 21.71081 0.016976 -0.006951 -0.001222 8.96035 1.42037 14.08212 -0.016976 -0.006951 0.001222 7.71480 0.98246 1.21345 -0.005300 -0.017946 -0.032511 0.33742 0.98246 10.70447 0.005300 -0.017946 0.032511 3.41700 2.61274 22.64198 0.005300 0.017946 0.032511 10.79438 2.61274 13.15095 -0.005300 0.017946 -0.032511 3.42588 0.24415 23.78874 0.010429 0.025314 0.015641 0.84024 0.24415 12.04338 -0.010429 0.025314 -0.015641 7.70592 3.35105 0.06668 -0.010429 -0.025314 -0.015641 10.29157 3.35105 11.81205 0.010429 -0.025314 0.015641 7.08407 0.71661 7.37181 -0.000651 -0.011529 0.000127 0.96815 0.71661 4.54611 0.000651 -0.011529 -0.000127 4.04773 2.87859 16.48362 0.000651 0.011529 -0.000127 10.16365 2.87859 19.30932 -0.000651 0.011529 0.000127 8.12481 1.85935 7.10132 -0.016793 -0.012915 -0.020409 9.87268 1.85935 4.77741 0.016793 -0.012915 0.020409 3.00700 1.73586 16.75410 0.016793 0.012915 0.020409 1.25912 1.73586 19.07802 -0.016793 0.012915 -0.020409 3.06307 0.96163 7.19365 -0.022113 0.018447 -0.013543 4.98914 0.96163 4.72426 0.022113 0.018447 0.013543 8.06873 2.63357 16.66177 0.022113 -0.018447 0.013543 6.14266 2.63357 19.13116 -0.022113 -0.018447 -0.013543 1.85316 1.53767 6.32280 0.011612 0.005663 -0.021498 6.19906 1.53767 5.59511 -0.011612 0.005663 0.021498 9.27864 2.05753 17.53262 -0.011612 -0.005663 0.021498 4.93274 2.05753 18.26031 0.011612 -0.005663 -0.021498 2.72400 2.35317 3.74253 0.011684 0.044979 0.005015 5.32821 2.35317 8.17538 -0.011684 0.044979 -0.005015 8.40780 1.24204 20.11289 -0.011684 -0.044979 -0.005015 5.80359 1.24204 15.68004 0.011684 -0.044979 0.005015 7.75959 0.36867 3.66383 0.002236 -0.019053 -0.002680 0.29263 0.36867 8.25409 -0.002236 -0.019053 0.002680 3.37221 3.22654 20.19160 -0.002236 0.019053 0.002680 10.83917 3.22654 15.60134 0.002236 0.019053 -0.002680 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6222281623 eV energy without entropy= -511.6222281622 energy(sigma->0) = -511.62222816 d Force = 0.1050976E-02[ 0.974E-03, 0.113E-02] d Energy = 0.1030100E-02 0.209E-04 d Force = 0.9319050E+00[ 0.932E+00, 0.932E+00] d Ewald = 0.1485884E+01-0.554E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001030 1 .order -0.001039 -0.001118 -0.000960 (g-gl).g = 0.979E-02 g.g = 0.984E-02 gl.gl = 0.444E-02 g(Force) = 0.965E-02 g(Stress)= 0.189E-03 ortho =-0.159E-03 gamma = 2.20346 trial = 0.11783 opt step = 0.47130 (harmonic = 0.83266) maximal distance =0.00413701 next E = -511.625149 (d E = -0.00395) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3423397E-02 (-0.5939668E-01) number of electron 320.0000003 magnetization augmentation part 24.5045070 magnetization free energy = -0.505795986781E+03 energy without entropy= -0.505795986781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2364602E-03 (-0.1045454E-02) number of electron 320.0000003 magnetization augmentation part 24.5152292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 1.0707 free energy = -0.505796223242E+03 energy without entropy= -0.505796223242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1568155E-03 (-0.3423288E-04) number of electron 320.0000003 magnetization augmentation part 24.5167203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 1.0722 1.7687 free energy = -0.505796066426E+03 energy without entropy= -0.505796066426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2916643E-04 (-0.1299961E-04) number of electron 320.0000003 magnetization augmentation part 24.5167203 magnetization free energy = -0.505796037260E+03 energy without entropy= -0.505796037260E+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 -38.9368 2 -38.9368 3 -39.2670 4 -39.2670 5 -95.7131 6 -95.7131 7 -95.7131 8 -95.7131 9 -75.3895 10 -75.3895 11 -75.3895 12 -75.3895 13 -75.3160 14 -75.3160 15 -75.3160 16 -75.3160 17 -75.3102 18 -75.3102 19 -75.3102 20 -75.3102 21 -75.3659 22 -75.3659 23 -75.3659 24 -75.3659 25 -75.2583 26 -75.2583 27 -75.2583 28 -75.2583 29 -75.1005 30 -75.1006 31 -75.1005 32 -75.1006 33 -75.3309 34 -75.3309 35 -75.3309 36 -75.3309 37 -75.7029 38 -75.7029 39 -75.7029 40 -75.7029 41 -75.3321 42 -75.3321 43 -75.3321 44 -75.3321 45 -75.4435 46 -75.4435 47 -75.4435 48 -75.4435 49 -38.8452 50 -38.8452 51 -38.8452 52 -38.8452 53 -38.7901 54 -38.7901 55 -38.7901 56 -38.7901 57 -38.5848 58 -38.5848 59 -38.5848 60 -38.5848 61 -38.7417 62 -38.7416 63 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0.365E+02 -.559E+01 -.462E+02 -.411E+02 0.507E+00 0.643E+01 0.455E+01 0.263E-03 -.612E-03 0.750E-05 ----------------------------------------------------------------------------------------------- 0.311E-10 0.564E-11 0.136E-09 0.118E-12 -.924E-13 -.782E-13 0.197E-13 0.355E-14 0.266E-14 -.839E-11 -.283E-11 0.262E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.89351 -0.00000 11.95528 0.000000 0.000000 0.000000 4.02380 3.16439 5.95753 0.000000 -0.033369 -0.000000 7.10085 0.43117 17.89270 -0.000000 0.033369 0.000000 8.17976 3.21195 2.91200 0.000727 0.010569 -0.022299 9.80895 3.21195 8.96284 -0.000727 0.010569 0.022299 2.94488 0.38361 20.93822 -0.000727 -0.010569 0.022299 1.31570 0.38361 14.88739 0.000727 -0.010569 -0.022299 2.20414 0.68128 3.23851 -0.027639 0.010374 0.026229 5.84346 0.68128 8.67655 0.027639 0.010374 -0.026229 8.92051 2.91428 20.61172 0.027639 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11.18816 1.35285 1.86006 -0.001306 0.005761 -0.007096 6.80055 1.35285 10.01477 0.001306 0.005761 0.007096 -0.06351 2.24272 21.99016 0.001306 -0.005761 0.007096 4.32410 2.24272 13.83545 -0.001306 -0.005761 -0.007096 10.05196 2.32880 1.28698 -0.006906 0.009268 -0.006346 7.93675 2.32880 10.58786 0.006906 0.009268 0.006346 1.07269 1.26677 22.56325 0.006906 -0.009268 0.006346 3.18789 1.26677 13.26237 -0.006906 -0.009268 -0.006346 4.56595 1.50262 1.56884 -0.010173 0.002027 -0.002904 3.48165 1.50262 10.34622 0.010173 0.002027 0.002904 6.55869 2.09295 22.28139 0.010173 -0.002027 0.002904 7.64300 2.09295 13.50401 -0.010173 -0.002027 -0.002904 5.87646 2.17653 2.14355 -0.008079 -0.009211 0.011707 2.17114 2.17653 9.77151 0.008079 -0.009211 -0.011707 5.24818 1.41904 21.70668 0.008079 0.009211 -0.011707 8.95351 1.41904 14.07871 -0.008079 0.009211 0.011707 7.71123 0.98302 1.21180 -0.013122 -0.006817 -0.018098 0.33637 0.98302 10.70325 0.013122 -0.006817 0.018098 3.41342 2.61254 22.63842 0.013122 0.006817 0.018098 10.78828 2.61254 13.14697 -0.013122 0.006817 -0.018098 3.42127 0.24609 23.78294 0.000442 0.022927 0.010947 0.83932 0.24609 12.04267 -0.000442 0.022927 -0.010947 7.70338 3.34947 0.06729 -0.000442 -0.022927 -0.010947 10.28533 3.34947 11.80755 0.000442 -0.022927 0.010947 7.08089 0.71470 7.37224 0.013432 0.006148 -0.018239 0.96671 0.71470 4.54282 -0.013432 0.006148 0.018239 4.04376 2.88087 16.47798 -0.013432 -0.006148 0.018239 10.15794 2.88087 19.30741 0.013432 -0.006148 -0.018239 8.12149 1.85848 7.09891 -0.022665 -0.003182 -0.012261 9.86722 1.85848 4.77593 0.022665 -0.003182 0.012261 3.00316 1.73709 16.75132 0.022665 0.003182 0.012261 1.25742 1.73709 19.07430 -0.022665 0.003182 -0.012261 3.05909 0.96311 7.19205 -0.020813 0.003669 -0.009659 4.98851 0.96311 4.72301 0.020813 0.003669 0.009659 8.06556 2.63246 16.65818 0.020813 -0.003669 0.009659 6.13614 2.63246 19.12722 -0.020813 -0.003669 -0.009659 1.85058 1.53801 6.31844 -0.014731 -0.005427 -0.033459 6.19702 1.53801 5.59662 0.014731 -0.005427 0.033459 9.27407 2.05756 17.53179 0.014731 0.005427 0.033459 4.92762 2.05756 18.25361 -0.014731 0.005427 -0.033459 2.72317 2.35392 3.73989 0.007793 0.021692 -0.011509 5.32443 2.35392 8.17517 -0.007793 0.021692 0.011509 8.40147 1.24164 20.11034 -0.007793 -0.021692 0.011509 5.80022 1.24164 15.67506 0.007793 -0.021692 -0.011509 7.75714 0.36915 3.66305 -0.000513 -0.029452 -0.003272 0.29046 0.36915 8.25200 0.000513 -0.029452 0.003272 3.36751 3.22641 20.18717 0.000513 0.029452 0.003272 10.83419 3.22641 15.59822 -0.000513 0.029452 -0.003272 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6241982800 eV energy without entropy= -511.6241982800 energy(sigma->0) = -511.62419828 d Force = 0.2058123E-02[ 0.119E-02, 0.292E-02] d Energy = 0.1970118E-02 0.880E-04 d Force = 0.2798649E+01[ 0.280E+01, 0.280E+01] d Ewald = 0.4462281E+01-0.166E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1201523E-01 (-0.2386181E+00) number of electron 320.0000004 magnetization augmentation part 24.4969965 magnetization free energy = -0.505784051201E+03 energy without entropy= -0.505784051201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1035342E-02 (-0.4278844E-02) number of electron 320.0000004 magnetization augmentation part 24.5187768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0622 1.0622 free energy = -0.505785086543E+03 energy without entropy= -0.505785086543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6126878E-03 (-0.1339740E-03) number of electron 320.0000004 magnetization augmentation part 24.5215574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 1.0707 1.7584 free energy = -0.505784473855E+03 energy without entropy= -0.505784473855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1149661E-03 (-0.5732788E-04) number of electron 320.0000004 magnetization augmentation part 24.5184832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 2.1866 0.9611 0.9611 free energy = -0.505784358889E+03 energy without entropy= -0.505784358889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9008989E-05 (-0.7431424E-05) number of electron 320.0000004 magnetization augmentation part 24.5184832 magnetization free energy = -0.505784367898E+03 energy without entropy= -0.505784367898E+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 -38.9269 2 -38.9269 3 -39.2627 4 -39.2627 5 -95.7118 6 -95.7118 7 -95.7118 8 -95.7118 9 -75.3946 10 -75.3946 11 -75.3946 12 -75.3946 13 -75.3093 14 -75.3093 15 -75.3093 16 -75.3093 17 -75.2933 18 -75.2933 19 -75.2933 20 -75.2933 21 -75.3752 22 -75.3752 23 -75.3752 24 -75.3752 25 -75.2490 26 -75.2490 27 -75.2490 28 -75.2490 29 -75.0980 30 -75.0980 31 -75.0980 32 -75.0980 33 -75.3240 34 -75.3240 35 -75.3240 36 -75.3240 37 -75.6978 38 -75.6978 39 -75.6978 40 -75.6978 41 -75.3207 42 -75.3207 43 -75.3207 44 -75.3207 45 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6232110145 eV energy without entropy= -511.6232110145 energy(sigma->0) = -511.62321101 d Force =-0.8057910E-03[-0.400E-02, 0.239E-02] d Energy =-0.9872655E-03 0.181E-03 d Force = 0.5611740E+01[ 0.562E+01, 0.560E+01] d Ewald = 0.8945944E+01-0.333E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8446665E-02 (-0.1058803E+00) number of electron 320.0000003 magnetization augmentation part 24.5318185 magnetization free energy = -0.505792805554E+03 energy without entropy= -0.505792805554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.4193696E-03 (-0.1863030E-02) number of electron 320.0000003 magnetization augmentation part 24.5177111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 1.0812 free energy = -0.505793224924E+03 energy without entropy= -0.505793224924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2865502E-03 (-0.6434306E-04) number of electron 320.0000003 magnetization augmentation part 24.5153964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 1.0828 1.7136 free energy = -0.505792938374E+03 energy without entropy= -0.505792938374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5468730E-04 (-0.2305218E-04) number of electron 320.0000003 magnetization augmentation part 24.5153964 magnetization free energy = -0.505792883686E+03 energy without entropy= -0.505792883686E+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 -38.9335 2 -38.9335 3 -39.2661 4 -39.2661 5 -95.7098 6 -95.7098 7 -95.7098 8 -95.7098 9 -75.3907 10 -75.3907 11 -75.3907 12 -75.3907 13 -75.3130 14 -75.3130 15 -75.3130 16 -75.3130 17 -75.3047 18 -75.3047 19 -75.3047 20 -75.3047 21 -75.3696 22 -75.3696 23 -75.3696 24 -75.3696 25 -75.2569 26 -75.2569 27 -75.2569 28 -75.2569 29 -75.1024 30 -75.1024 31 -75.1024 32 -75.1024 33 -75.3288 34 -75.3288 35 -75.3288 36 -75.3288 37 -75.7030 38 -75.7030 39 -75.7030 40 -75.7030 41 -75.3288 42 -75.3288 43 -75.3288 44 -75.3288 45 -75.4435 46 -75.4435 47 -75.4435 48 -75.4435 49 -38.8448 50 -38.8448 51 -38.8448 52 -38.8448 53 -38.7880 54 -38.7880 55 -38.7880 56 -38.7880 57 -38.5863 58 -38.5863 59 -38.5863 60 -38.5863 61 -38.7460 62 -38.7460 63 -38.7460 64 -38.7460 65 -38.9804 66 -38.9804 67 -38.9804 68 -38.9804 69 -38.9335 70 -38.9335 71 -38.9335 72 -38.9335 73 -39.0917 74 -39.0917 75 -39.0917 76 -39.0917 77 -38.9047 78 -38.9047 79 -38.9047 80 -38.9047 81 -38.7539 82 -38.7539 83 -38.7539 84 -38.7539 85 -38.8987 86 -38.8987 87 -38.8987 88 -38.8987 89 -39.0213 90 -39.0213 91 -39.0213 92 -39.0213 93 -38.9232 94 -38.9232 95 -38.9232 96 -38.9232 E-fermi : -1.2470 XC(G=0): -8.3587 alpha+bet : -6.8203 Fermi energy: -1.2469504559 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1064 2.00000 2 -24.1052 2.00000 3 -24.1040 2.00000 4 -24.1028 2.00000 5 -20.5909 2.00000 6 -20.5827 2.00000 7 -20.4071 2.00000 8 -20.3699 2.00000 9 -20.2974 2.00000 10 -20.2695 2.00000 11 -20.1693 2.00000 12 -20.1673 2.00000 13 -20.1387 2.00000 14 -20.1359 2.00000 15 -20.1221 2.00000 16 -20.1128 2.00000 17 -20.0575 2.00000 18 -20.0527 2.00000 19 -20.0366 2.00000 20 -19.9925 2.00000 21 -19.9884 2.00000 22 -19.9625 2.00000 23 -19.9593 2.00000 24 -19.9246 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0.364E+02 -.557E+01 -.463E+02 -.410E+02 0.505E+00 0.644E+01 0.454E+01 -.218E-03 0.792E-03 -.583E-04 ----------------------------------------------------------------------------------------------- 0.431E-10 0.131E-10 -.242E-11 0.179E-12 0.391E-12 -.384E-12 0.255E-14 -.142E-13 0.195E-13 0.325E-11 -.712E-12 -.352E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -1.89382 -0.00000 11.95406 -0.000000 -0.000000 -0.000000 4.02226 3.16420 5.95658 0.000000 -0.035309 -0.000000 7.09761 0.43161 17.89018 -0.000000 0.035309 0.000000 8.17719 3.21193 2.91147 0.038975 0.025220 -0.041835 9.80566 3.21193 8.96077 -0.038975 0.025220 0.041835 2.94268 0.38387 20.93529 -0.038975 -0.025220 0.041835 1.31421 0.38387 14.88598 0.038975 -0.025220 -0.041835 2.20318 0.68128 3.23750 -0.033278 0.005705 0.027518 5.84134 0.68128 8.67566 0.033278 0.005705 -0.027518 8.91669 2.91453 20.60926 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2.36093 10.28049 0.020853 0.040730 -0.001946 6.06826 1.23488 22.21409 0.020853 -0.040730 -0.001946 8.12696 1.23488 13.56627 -0.020853 -0.040730 0.001946 7.96944 0.39212 0.47125 -0.002771 -0.000441 -0.021938 0.07508 0.39212 11.44190 0.002771 -0.000441 0.021938 3.15044 3.20368 23.37551 0.002771 0.000441 0.021938 11.04479 3.20368 12.40485 -0.002771 0.000441 -0.021938 7.68461 1.06715 6.66968 0.015493 -0.034537 0.051391 10.29824 1.06715 5.20256 -0.015493 -0.034537 -0.051391 3.43526 2.52866 17.17707 -0.015493 0.034537 -0.051391 0.82163 2.52866 18.64420 0.015493 0.034537 0.051391 2.71636 1.76532 6.72177 0.012034 0.029246 0.009157 5.32816 1.76532 5.19139 -0.012034 0.029246 -0.009157 8.40351 1.83049 17.12499 -0.012034 -0.029246 -0.009157 5.79171 1.83049 18.65537 0.012034 -0.029246 0.009157 12.78617 3.17341 4.22824 0.017005 0.047618 -0.014126 5.19668 3.17341 7.64400 -0.017005 0.047618 0.014126 -1.66630 0.42240 19.61852 -0.017005 -0.047618 0.014126 5.92319 0.42240 16.20275 0.017005 -0.047618 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0.018743 0.000135 0.008789 10.78420 2.61241 13.14431 -0.018743 0.000135 -0.008789 3.41819 0.24739 23.77907 -0.006809 0.021371 0.007779 0.83870 0.24739 12.04220 0.006809 0.021371 -0.007779 7.70169 3.34841 0.06769 0.006809 -0.021371 -0.007779 10.28117 3.34841 11.80455 -0.006809 -0.021371 0.007779 7.07877 0.71342 7.37253 0.022658 0.018270 -0.031070 0.96575 0.71342 4.54062 -0.022658 0.018270 0.031070 4.04110 2.88238 16.47422 -0.022658 -0.018270 0.031070 10.15412 2.88238 19.30614 0.022658 -0.018270 -0.031070 8.11927 1.85790 7.09730 -0.026630 0.003819 -0.006234 9.86358 1.85790 4.77494 0.026630 0.003819 0.006234 3.00060 1.73791 16.74946 0.026630 -0.003819 0.006234 1.25629 1.73791 19.07181 -0.026630 -0.003819 -0.006234 3.05643 0.96409 7.19098 -0.020289 -0.006797 -0.007536 4.98809 0.96409 4.72217 0.020289 -0.006797 0.007536 8.06344 2.63172 16.65578 0.020289 0.006797 0.007536 6.13179 2.63172 19.12459 -0.020289 0.006797 -0.007536 1.84886 1.53823 6.31553 -0.030992 -0.011952 -0.042128 6.19566 1.53823 5.59762 0.030992 -0.011952 0.042128 9.27101 2.05757 17.53123 0.030992 0.011952 0.042128 4.92421 2.05757 18.24913 -0.030992 0.011952 -0.042128 2.72262 2.35443 3.73812 0.005715 0.007294 -0.022550 5.32190 2.35443 8.17503 -0.005715 0.007294 0.022550 8.39725 1.24138 20.10864 -0.005715 -0.007294 0.022550 5.79797 1.24138 15.67173 0.005715 -0.007294 -0.022550 7.75551 0.36948 3.66254 -0.002069 -0.037542 -0.004021 0.28901 0.36948 8.25061 0.002069 -0.037542 0.004021 3.36436 3.22633 20.18422 0.002069 0.037542 0.004021 10.83086 3.22633 15.59614 -0.002069 0.037542 -0.004021 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6246058953 eV energy without entropy= -511.6246058953 energy(sigma->0) = -511.62460590 d Force = 0.1077500E-02[-0.507E-03, 0.266E-02] d Energy = 0.1394881E-02-0.317E-03 d Force =-0.3747324E+01[-0.374E+01,-0.375E+01] d Ewald =-0.5966450E+01 0.222E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5620621E-03 (-0.1399512E-01) number of electron 320.0000004 magnetization augmentation part 24.5140308 magnetization free energy = -0.505793500436E+03 energy without entropy= -0.505793500436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2046563E-03 (-0.2853534E-03) number of electron 320.0000004 magnetization augmentation part 24.5149222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 1.0852 free energy = -0.505793705092E+03 energy without entropy= -0.505793705092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3543738E-04 (-0.6886694E-05) number of electron 320.0000004 magnetization augmentation part 24.5149222 magnetization free energy = -0.505793669655E+03 energy without entropy= -0.505793669655E+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 -38.9330 2 -38.9330 3 -39.2661 4 -39.2661 5 -95.7119 6 -95.7119 7 -95.7119 8 -95.7119 9 -75.3903 10 -75.3903 11 -75.3903 12 -75.3903 13 -75.3123 14 -75.3123 15 -75.3123 16 -75.3123 17 -75.3102 18 -75.3102 19 -75.3102 20 -75.3102 21 -75.3664 22 -75.3664 23 -75.3664 24 -75.3664 25 -75.2542 26 -75.2542 27 -75.2542 28 -75.2542 29 -75.1003 30 -75.1003 31 -75.1003 32 -75.1003 33 -75.3282 34 -75.3282 35 -75.3282 36 -75.3282 37 -75.7028 38 -75.7028 39 -75.7028 40 -75.7028 41 -75.3271 42 -75.3271 43 -75.3271 44 -75.3271 45 -75.4432 46 -75.4432 47 -75.4432 48 -75.4432 49 -38.8437 50 -38.8437 51 -38.8437 52 -38.8437 53 -38.7832 54 -38.7832 55 -38.7832 56 -38.7832 57 -38.5810 58 -38.5810 59 -38.5810 60 -38.5810 61 -38.7419 62 -38.7418 63 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0.400E+02 0.364E+02 -.560E+01 -.464E+02 -.410E+02 0.508E+00 0.646E+01 0.455E+01 -.563E-03 -.330E-03 0.827E-04 ----------------------------------------------------------------------------------------------- 0.289E-10 0.910E-11 0.461E-10 -.157E-12 -.924E-13 -.284E-12 0.999E-14 -.266E-14 -.977E-14 0.639E-11 -.213E-11 -.124E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.89376 -0.00000 11.95435 0.000000 -0.000000 -0.000000 4.02162 3.16393 5.95664 0.000000 -0.030486 -0.000000 7.09636 0.43229 17.89045 -0.000000 0.030486 0.000000 8.17644 3.21245 2.91113 0.024998 0.011559 -0.018536 9.80380 3.21245 8.96107 -0.024998 0.011559 0.018536 2.94153 0.38376 20.93596 -0.024998 -0.011559 0.018536 1.31418 0.38376 14.88602 0.024998 -0.011559 -0.018536 2.20238 0.68139 3.23756 -0.012043 -0.006826 0.019506 5.84086 0.68139 8.67572 0.012043 -0.006826 -0.019506 8.91560 2.91483 20.60953 0.012043 0.006826 -0.019506 5.27712 2.91483 15.17137 -0.012043 0.006826 0.019506 9.20564 3.16919 3.97605 -0.016200 -0.002090 -0.000365 8.77460 3.16919 7.89615 0.016200 -0.002090 0.000365 1.91234 0.42703 19.87104 0.016200 0.002090 0.000365 2.34338 0.42703 15.95094 -0.016200 0.002090 -0.000365 8.81185 3.53236 1.58923 0.007726 -0.026588 -0.019244 9.16839 3.53236 10.28297 -0.007726 -0.026588 0.019244 2.30613 0.06386 22.25786 -0.007726 0.026588 0.019244 1.94959 0.06386 13.56412 0.007726 0.026588 -0.019244 7.49371 1.88860 2.79457 0.001864 0.007118 0.001956 10.48653 1.88860 9.07763 -0.001864 0.007118 -0.001956 3.62427 1.70762 21.05252 -0.001864 -0.007118 -0.001956 0.63145 1.70762 14.76946 0.001864 -0.007118 0.001956 10.65569 1.58435 1.05739 0.001885 -0.000676 -0.014341 7.32455 1.58435 10.81481 -0.001885 -0.000676 0.014341 0.46229 2.01187 22.78970 -0.001885 0.000676 0.014341 3.79342 2.01187 13.03228 0.001885 0.000676 -0.014341 5.04982 2.36171 1.63287 -0.014247 0.026587 0.003527 2.99342 2.36171 10.28040 0.014247 0.026587 -0.003527 6.06816 1.23451 22.21422 0.014247 -0.026587 -0.003527 8.12456 1.23451 13.56668 -0.014247 -0.026587 0.003527 7.96788 0.39214 0.47091 0.004677 0.002488 -0.017786 0.07536 0.39214 11.44237 -0.004677 0.002488 0.017786 3.15010 3.20408 23.37618 -0.004677 -0.002488 0.017786 11.04262 3.20408 12.40472 0.004677 -0.002488 -0.017786 7.68304 1.06688 6.67044 0.032301 -0.033523 0.025864 10.29720 1.06688 5.20176 -0.032301 -0.033523 -0.025864 3.43494 2.52934 17.17665 -0.032301 0.033523 -0.025864 0.82078 2.52934 18.64533 0.032301 0.033523 0.025864 2.71534 1.76580 6.72120 -0.009508 0.022481 0.003370 5.32790 1.76580 5.19208 0.009508 0.022481 -0.003370 8.40263 1.83042 17.12589 0.009508 -0.022481 -0.003370 5.79008 1.83042 18.65501 -0.009508 -0.022481 0.003370 12.78496 3.17395 4.22759 0.013831 0.017438 0.000552 5.19528 3.17395 7.64460 -0.013831 0.017438 -0.000552 -1.66698 0.42227 19.61949 -0.013831 -0.017438 -0.000552 5.92270 0.42227 16.20248 0.013831 -0.017438 0.000552 11.18348 1.35222 1.85773 -0.003920 0.015942 0.002360 6.79676 1.35222 10.01446 0.003920 0.015942 -0.002360 -0.06550 2.24400 21.98935 0.003920 -0.015942 -0.002360 4.32122 2.24400 13.83262 -0.003920 -0.015942 0.002360 10.04642 2.32931 1.28336 0.004725 0.003488 0.004733 7.93382 2.32931 10.58884 -0.004725 0.003488 -0.004733 1.07156 1.26691 22.56373 -0.004725 -0.003488 -0.004733 3.18416 1.26691 13.25825 0.004725 -0.003488 0.004733 4.56126 1.50353 1.56687 0.000088 0.004323 0.003350 3.48198 1.50353 10.34641 -0.000088 0.004323 -0.003350 6.55672 2.09269 22.28022 -0.000088 -0.004323 -0.003350 7.63600 2.09269 13.50068 0.000088 -0.004323 0.003350 5.87212 2.17825 2.14297 -0.010874 -0.019290 0.013927 2.17112 2.17825 9.77031 0.010874 -0.019290 -0.013927 5.24586 1.41797 21.70412 0.010874 0.019290 -0.013927 8.94686 1.41797 14.07678 -0.010874 0.019290 0.013927 7.70750 0.98369 1.21026 -0.017603 -0.000191 -0.007899 0.33574 0.98369 10.70301 0.017603 -0.000191 0.007899 3.41048 2.61253 22.63682 0.017603 0.000191 0.007899 10.78224 2.61253 13.14408 -0.017603 0.000191 -0.007899 3.41698 0.24840 23.77907 -0.012040 0.019000 0.003152 0.83873 0.24840 12.04291 0.012040 0.019000 -0.003152 7.70099 3.34782 0.06802 0.012040 -0.019000 -0.003152 10.27925 3.34782 11.80418 -0.012040 -0.019000 0.003152 7.07817 0.71295 7.37315 0.008763 0.011913 -0.012816 0.96507 0.71295 4.54012 -0.008763 0.011913 0.012816 4.03981 2.88327 16.47394 -0.008763 -0.011913 0.012816 10.15291 2.88327 19.30696 0.008763 -0.011913 -0.012816 8.11808 1.85775 7.09711 -0.026640 0.007474 -0.001381 9.86216 1.85775 4.77509 0.026640 0.007474 0.001381 2.99990 1.73847 16.74998 0.026640 -0.007474 0.001381 1.25582 1.73847 19.07200 -0.026640 -0.007474 -0.001381 3.05492 0.96465 7.19097 -0.019787 -0.005955 -0.008232 4.98831 0.96465 4.72230 0.019787 -0.005955 0.008232 8.06305 2.63157 16.65611 0.019787 0.005955 0.008232 6.12966 2.63157 19.12479 -0.019787 0.005955 -0.008232 1.84771 1.53834 6.31397 -0.010392 -0.006906 -0.031522 6.19553 1.53834 5.59931 0.010392 -0.006906 0.031522 9.27026 2.05788 17.53312 0.010392 0.006906 0.031522 4.92245 2.05788 18.24778 -0.010392 0.006906 -0.031522 2.72253 2.35498 3.73724 0.006285 0.014215 -0.015883 5.32071 2.35498 8.17604 -0.006285 0.014215 0.015883 8.39545 1.24124 20.10985 -0.006285 -0.014215 0.015883 5.79726 1.24124 15.67105 0.006285 -0.014215 -0.015883 7.75483 0.36927 3.66269 -0.004039 -0.013864 -0.021068 0.28840 0.36927 8.25058 0.004039 -0.013864 0.021068 3.36314 3.22695 20.18439 0.004039 0.013864 0.021068 10.82957 3.22695 15.59651 -0.004039 0.013864 -0.021068 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6258377616 eV energy without entropy= -511.6258377616 energy(sigma->0) = -511.62583776 d Force = 0.1196452E-02[ 0.860E-03, 0.153E-02] d Energy = 0.1231866E-02-0.354E-04 d Force = 0.2389873E+01[ 0.239E+01, 0.239E+01] d Ewald = 0.2412119E+01-0.222E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001232 1 .order -0.001272 -0.001586 -0.000958 (g-gl).g = 0.566E-02 g.g = 0.642E-02 gl.gl = 0.984E-02 g(Force) = 0.588E-02 g(Stress)= 0.540E-03 ortho = 0.531E-03 gamma = 0.57472 trial = 0.23571 opt step = 0.59543 (harmonic = 0.59543) maximal distance =0.00421398 next E = -511.626609 (d E = -0.00200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4015418E-03 (-0.3220425E-01) number of electron 320.0000004 magnetization augmentation part 24.5095919 magnetization free energy = -0.505793303550E+03 energy without entropy= -0.505793303550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.4643588E-03 (-0.6328479E-03) number of electron 320.0000004 magnetization augmentation part 24.5112829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2032 1.2032 free energy = -0.505793767909E+03 energy without entropy= -0.505793767909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.7151646E-04 (-0.1609867E-04) number of electron 320.0000004 magnetization augmentation part 24.5112829 magnetization free energy = -0.505793696393E+03 energy without entropy= -0.505793696393E+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 -38.9318 2 -38.9318 3 -39.2664 4 -39.2664 5 -95.7148 6 -95.7148 7 -95.7148 8 -95.7148 9 -75.3899 10 -75.3899 11 -75.3899 12 -75.3899 13 -75.3113 14 -75.3113 15 -75.3113 16 -75.3113 17 -75.3190 18 -75.3190 19 -75.3190 20 -75.3190 21 -75.3629 22 -75.3629 23 -75.3629 24 -75.3629 25 -75.2522 26 -75.2522 27 -75.2522 28 -75.2522 29 -75.0998 30 -75.0998 31 -75.0998 32 -75.0998 33 -75.3279 34 -75.3279 35 -75.3279 36 -75.3279 37 -75.7040 38 -75.7040 39 -75.7040 40 -75.7040 41 -75.3245 42 -75.3245 43 -75.3245 44 -75.3245 45 -75.4430 46 -75.4430 47 -75.4430 48 -75.4430 49 -38.8421 50 -38.8421 51 -38.8421 52 -38.8421 53 -38.7770 54 -38.7770 55 -38.7770 56 -38.7770 57 -38.5751 58 -38.5751 59 -38.5751 60 -38.5751 61 -38.7363 62 -38.7363 63 -38.7363 64 -38.7363 65 -38.9778 66 -38.9778 67 -38.9778 68 -38.9778 69 -38.9422 70 -38.9422 71 -38.9422 72 -38.9422 73 -39.1089 74 -39.1089 75 -39.1089 76 -39.1089 77 -38.9086 78 -38.9086 79 -38.9086 80 -38.9086 81 -38.7500 82 -38.7500 83 -38.7500 84 -38.7500 85 -38.8785 86 -38.8785 87 -38.8785 88 -38.8785 89 -39.0120 90 -39.0120 91 -39.0120 92 -39.0120 93 -38.9408 94 -38.9408 95 -38.9408 96 -38.9408 E-fermi : -1.2397 XC(G=0): -8.3594 alpha+bet : -6.8202 Fermi energy: -1.2397325018 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0891 2.00000 2 -24.0879 2.00000 3 -24.0866 2.00000 4 -24.0855 2.00000 5 -20.5947 2.00000 6 -20.5869 2.00000 7 -20.4102 2.00000 8 -20.3764 2.00000 9 -20.2947 2.00000 10 -20.2700 2.00000 11 -20.1677 2.00000 12 -20.1639 2.00000 13 -20.1396 2.00000 14 -20.1291 2.00000 15 -20.1216 2.00000 16 -20.1058 2.00000 17 -20.0472 2.00000 18 -20.0432 2.00000 19 -20.0307 2.00000 20 -19.9900 2.00000 21 -19.9787 2.00000 22 -19.9566 2.00000 23 -19.9520 2.00000 24 -19.9218 2.00000 25 -19.9023 2.00000 26 -19.8939 2.00000 27 -19.8166 2.00000 28 -19.8059 2.00000 29 -19.7788 2.00000 30 -19.7756 2.00000 31 -19.7663 2.00000 32 -19.7541 2.00000 33 -19.7023 2.00000 34 -19.6934 2.00000 35 -19.6915 2.00000 36 -19.6892 2.00000 37 -19.6419 2.00000 38 -19.6206 2.00000 39 -19.6083 2.00000 40 -19.5874 2.00000 41 -9.9999 2.00000 42 -9.9655 2.00000 43 -9.9397 2.00000 44 -9.9033 2.00000 45 -8.7455 2.00000 46 -8.7354 2.00000 47 -8.6120 2.00000 48 -8.5900 2.00000 49 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2.00000 102 -4.4221 2.00000 103 -4.3199 2.00000 104 -4.2945 2.00000 105 -3.8511 2.00000 106 -3.8031 2.00000 107 -3.7771 2.00000 108 -3.7759 2.00000 109 -3.7520 2.00000 110 -3.7124 2.00000 111 -3.7042 2.00000 112 -3.6910 2.00000 113 -3.6059 2.00000 114 -3.5811 2.00000 115 -3.5351 2.00000 116 -3.4803 2.00000 117 -3.4259 2.00000 118 -3.4095 2.00000 119 -3.4035 2.00000 120 -3.3926 2.00000 121 -3.3670 2.00000 122 -3.3602 2.00000 123 -3.3438 2.00000 124 -3.3410 2.00000 125 -3.0871 2.00000 126 -3.0859 2.00000 127 -3.0785 2.00000 128 -3.0695 2.00000 129 -2.8159 2.00000 130 -2.8137 2.00000 131 -2.4193 2.00000 132 -2.4070 2.00000 133 -2.3976 2.00000 134 -2.3739 2.00000 135 -2.3581 2.00000 136 -2.3391 2.00000 137 -2.2574 2.00000 138 -2.2150 2.00000 139 -2.1684 2.00000 140 -2.1642 2.00000 141 -2.1569 2.00000 142 -2.0617 2.00000 143 -2.0561 2.00000 144 -1.9886 2.00000 145 -1.8117 2.00000 146 -1.8086 2.00000 147 -1.7982 2.00000 148 -1.7738 2.00000 149 -1.7454 2.00000 150 -1.7394 2.00000 151 -1.7334 2.00000 152 -1.7186 2.00000 153 -1.7140 2.00000 154 -1.7101 2.00000 155 -1.7082 2.00000 156 -1.6926 2.00000 157 -1.6658 2.00000 158 -1.6055 2.00000 159 -1.5420 2.00000 160 -1.5182 2.00000 161 3.8907 0.00000 162 4.3301 0.00000 163 4.3659 0.00000 164 5.1989 0.00000 165 5.7772 0.00000 166 6.3911 0.00000 167 6.8388 0.00000 168 6.8997 0.00000 169 6.9103 0.00000 170 7.0996 0.00000 171 7.1236 0.00000 172 7.1947 0.00000 173 7.2040 0.00000 174 7.2448 0.00000 175 7.3073 0.00000 176 7.3292 0.00000 177 7.4336 0.00000 178 7.4359 0.00000 179 7.6016 0.00000 180 7.8269 0.00000 181 7.8271 0.00000 182 7.9443 0.00000 183 7.9943 0.00000 184 8.0648 0.00000 185 8.1970 0.00000 186 8.1974 0.00000 187 8.2721 0.00000 188 8.3633 0.00000 189 8.5269 0.00000 190 8.5689 0.00000 191 8.6037 0.00000 192 8.6855 0.00000 193 8.7002 0.00000 194 8.7217 0.00000 195 9.0139 0.00000 196 9.0196 0.00000 197 9.0445 0.00000 198 9.1987 0.00000 199 9.2042 0.00000 200 9.2351 0.00000 201 9.2466 0.00000 202 9.3651 0.00000 203 9.4504 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0.006636 -0.021679 0.047583 10.82761 3.22791 15.59706 -0.006636 -0.021679 -0.047583 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6265482094 eV energy without entropy= -511.6265482094 energy(sigma->0) = -511.62654821 d Force = 0.5949469E-03[-0.123E-03, 0.131E-02] d Energy = 0.7104478E-03-0.116E-03 d Force = 0.3640290E+01[ 0.364E+01, 0.364E+01] d Ewald = 0.3674986E+01-0.347E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9418129E-03 (-0.2231422E-01) number of electron 320.0000004 magnetization augmentation part 24.5081473 magnetization free energy = -0.505794709722E+03 energy without entropy= -0.505794709722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2641413E-03 (-0.3790286E-03) number of electron 320.0000004 magnetization augmentation part 24.5089048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1220 1.1220 free energy = -0.505794973863E+03 energy without entropy= -0.505794973863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4717693E-04 (-0.8053846E-05) number of electron 320.0000004 magnetization augmentation part 24.5089048 magnetization free energy = -0.505794926686E+03 energy without entropy= -0.505794926686E+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 -38.9313 2 -38.9313 3 -39.2652 4 -39.2652 5 -95.7145 6 -95.7145 7 -95.7145 8 -95.7145 9 -75.3875 10 -75.3875 11 -75.3875 12 -75.3875 13 -75.3136 14 -75.3136 15 -75.3136 16 -75.3136 17 -75.3191 18 -75.3191 19 -75.3191 20 -75.3191 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-0.000000 -1.89364 0.00000 11.95597 -0.000000 0.000000 -0.000000 4.01938 3.16296 5.95713 0.000000 -0.017622 -0.000000 7.09193 0.43446 17.89224 -0.000000 0.017622 0.000000 8.17359 3.21381 2.91051 -0.014518 -0.007520 0.003864 9.79756 3.21381 8.96203 0.014518 -0.007520 -0.003864 2.93772 0.38361 20.93885 0.014518 0.007520 -0.003864 1.31375 0.38361 14.88734 -0.014518 0.007520 0.003864 2.20025 0.68131 3.23795 0.028534 -0.029575 -0.006149 5.83851 0.68131 8.67630 -0.028534 -0.029575 0.006149 8.91106 2.91611 20.61142 -0.028534 0.029575 0.006149 5.27280 2.91611 15.17306 0.028534 0.029575 -0.006149 9.20220 3.17072 3.97671 -0.029898 0.004875 -0.033377 8.76896 3.17072 7.89583 0.029898 0.004875 0.033377 1.90911 0.42670 19.87265 0.029898 -0.004875 0.033377 2.34236 0.42670 15.95354 -0.029898 -0.004875 -0.033377 8.80868 3.53284 1.58745 -0.001755 -0.022260 0.013225 9.16247 3.53284 10.28508 0.001755 -0.022260 -0.013225 2.30263 0.06458 22.26191 0.001755 0.022260 -0.013225 1.94884 0.06458 13.56428 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-0.013163 -0.001168 0.014552 8.11352 1.85759 7.09701 -0.025240 0.011708 0.006739 9.85763 1.85759 4.77553 0.025240 0.011708 -0.006739 2.99779 1.73983 16.75235 0.025240 -0.011708 -0.006739 1.25368 1.73983 19.07384 -0.025240 -0.011708 0.006739 3.05018 0.96611 7.19124 -0.023952 0.007508 -0.017347 4.98858 0.96611 4.72301 0.023952 0.007508 0.017347 8.06113 2.63131 16.65812 0.023952 -0.007508 0.017347 6.12273 2.63131 19.12635 -0.023952 -0.007508 -0.017347 1.84465 1.53870 6.30998 0.014841 0.000027 -0.018108 6.19411 1.53870 5.60428 -0.014841 0.000027 0.018108 9.26666 2.05872 17.53939 -0.014841 -0.000027 0.018108 4.91721 2.05872 18.24509 0.014841 -0.000027 -0.018108 2.72203 2.35689 3.73501 0.007640 0.017382 -0.005309 5.31673 2.35689 8.17924 -0.007640 0.017382 0.005309 8.38929 1.24053 20.11436 -0.007640 -0.017382 0.005309 5.79458 1.24053 15.67012 0.007640 -0.017382 -0.005309 7.75206 0.36902 3.66254 -0.004106 0.011427 -0.034247 0.28670 0.36902 8.25172 0.004106 0.011427 0.034247 3.35925 3.22840 20.18683 0.004106 -0.011427 0.034247 10.82461 3.22840 15.59765 -0.004106 -0.011427 -0.034247 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6280891452 eV energy without entropy= -511.6280891452 energy(sigma->0) = -511.62808915 d Force = 0.1338484E-02[ 0.121E-02, 0.147E-02] d Energy = 0.1540936E-02-0.202E-03 d Force = 0.7223663E+00[ 0.722E+00, 0.722E+00] d Ewald = 0.7645006E+00-0.421E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001541 1 .order -0.001601 -0.001742 -0.001461 (g-gl).g = 0.586E-02 g.g = 0.576E-02 gl.gl = 0.642E-02 g(Force) = 0.535E-02 g(Stress)= 0.408E-03 ortho = 0.227E-03 gamma = 0.91211 trial = 0.29212 opt step = 1.16849 (harmonic = 1.80946) maximal distance =0.00846503 next E = -511.631943 (d E = -0.00540) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3805911E-03 (-0.2021294E+00) number of electron 320.0000004 magnetization augmentation part 24.5036961 magnetization free energy = -0.505794593272E+03 energy without entropy= -0.505794593272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2490489E-02 (-0.3503103E-02) number of electron 320.0000004 magnetization augmentation part 24.5054036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1066 1.1066 free energy = -0.505797083761E+03 energy without entropy= -0.505797083761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4458237E-03 (-0.7252197E-04) number of electron 320.0000004 magnetization augmentation part 24.5054581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 1.0198 2.0744 free energy = -0.505796637938E+03 energy without entropy= -0.505796637938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.9418784E-04 (-0.5580241E-04) number of electron 320.0000004 magnetization augmentation part 24.5054581 magnetization free energy = -0.505796543750E+03 energy without entropy= -0.505796543750E+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 -38.9291 2 -38.9291 3 -39.2616 4 -39.2616 5 -95.7129 6 -95.7129 7 -95.7129 8 -95.7129 9 -75.3825 10 -75.3825 11 -75.3825 12 -75.3825 13 -75.3219 14 -75.3219 15 -75.3219 16 -75.3219 17 -75.3141 18 -75.3141 19 -75.3141 20 -75.3141 21 -75.3558 22 -75.3558 23 -75.3558 24 -75.3558 25 -75.2449 26 -75.2449 27 -75.2449 28 -75.2449 29 -75.1008 30 -75.1008 31 -75.1008 32 -75.1008 33 -75.3286 34 -75.3286 35 -75.3286 36 -75.3286 37 -75.7061 38 -75.7061 39 -75.7061 40 -75.7061 41 -75.3276 42 -75.3276 43 -75.3276 44 -75.3276 45 -75.4480 46 -75.4480 47 -75.4480 48 -75.4480 49 -38.8293 50 -38.8293 51 -38.8293 52 -38.8293 53 -38.7759 54 -38.7759 55 -38.7759 56 -38.7759 57 -38.5778 58 -38.5778 59 -38.5778 60 -38.5778 61 -38.7356 62 -38.7356 63 -38.7356 64 -38.7356 65 -38.9716 66 -38.9716 67 -38.9716 68 -38.9716 69 -38.9342 70 -38.9342 71 -38.9342 72 -38.9342 73 -39.1009 74 -39.1009 75 -39.1009 76 -39.1009 77 -38.9180 78 -38.9180 79 -38.9180 80 -38.9180 81 -38.7461 82 -38.7461 83 -38.7461 84 -38.7461 85 -38.8786 86 -38.8786 87 -38.8786 88 -38.8786 89 -39.0230 90 -39.0230 91 -39.0230 92 -39.0230 93 -38.9205 94 -38.9205 95 -38.9205 96 -38.9205 E-fermi : -1.2387 XC(G=0): -8.3601 alpha+bet : -6.8205 Fermi energy: -1.2387199189 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-154.90861 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.06398 -7.90557 -8.21804 0.00000 0.00000 0.23727 ------------------------------------------------------------------------------------- Total -0.46463 -0.11618 -0.13773 0.00000 -0.00000 0.23261 in kB -0.87188 -0.21801 -0.25846 0.00000 -0.00000 0.43649 external pressure = -0.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 853.81 direct lattice vectors reciprocal lattice vectors 9.924698592 -0.000000000 -0.042855630 0.100827661 -0.138922732 0.015963954 4.962349291 3.599123002 -0.021427810 0.000000000 0.277845464 -0.000000000 -3.787068967 0.000000000 23.918968462 0.000180653 -0.000000000 0.041836426 length of vectors 9.924791118 6.130175855 24.216914412 0.172396608 0.277845464 0.041836816 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.334E-03 -.255E-03 0.774E+01 -.410E+02 0.375E+02 -.879E+01 0.477E+02 -.417E+02 0.104E+01 -.672E+01 0.420E+01 0.427E-03 0.334E-03 0.255E-03 0.527E+01 -.401E+02 0.363E+02 -.581E+01 0.465E+02 -.409E+02 0.520E+00 -.644E+01 0.453E+01 0.321E-03 -.220E-03 -.420E-05 -.527E+01 -.401E+02 -.363E+02 0.581E+01 0.465E+02 0.409E+02 -.520E+00 -.644E+01 -.453E+01 -.321E-03 -.220E-03 0.419E-05 -.527E+01 0.401E+02 -.363E+02 0.581E+01 -.465E+02 0.409E+02 -.520E+00 0.644E+01 -.453E+01 -.321E-03 0.220E-03 0.420E-05 0.527E+01 0.401E+02 0.363E+02 -.581E+01 -.465E+02 -.409E+02 0.520E+00 0.644E+01 0.453E+01 0.321E-03 0.220E-03 -.419E-05 ----------------------------------------------------------------------------------------------- 0.474E-10 0.219E-10 -.554E-10 -.417E-13 0.711E-13 0.107E-12 0.344E-14 0.107E-13 -.204E-13 -.422E-11 -.172E-11 0.858E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -1.89353 0.00000 11.95948 -0.000000 -0.000000 -0.000000 4.01558 3.16129 5.95831 -0.000000 0.002504 0.000000 7.08440 0.43783 17.89637 0.000000 -0.002504 -0.000000 8.16846 3.21548 2.91023 -0.071049 0.000051 -0.051197 9.78740 3.21548 8.96354 0.071049 0.000051 0.051197 2.93152 0.38364 20.94445 0.071049 -0.000051 0.051197 1.31258 0.38364 14.89114 -0.071049 -0.000051 -0.051197 2.19751 0.68056 3.23884 0.054410 -0.027522 -0.033130 5.83366 0.68056 8.67778 -0.054410 -0.027522 0.033130 8.90247 2.91856 20.61584 -0.054410 0.027522 0.033130 5.26632 2.91856 15.17690 0.054410 0.027522 -0.033130 9.19491 3.17287 3.97680 0.022613 0.011689 -0.004728 8.76096 3.17287 7.89697 -0.022613 0.011689 0.004728 1.90507 0.42625 19.87789 -0.022613 -0.011689 0.004728 2.33902 0.42625 15.95771 0.022613 -0.011689 -0.004728 8.80304 3.53300 1.58500 -0.023195 -0.009308 0.078308 9.15282 3.53300 10.28877 0.023195 -0.009308 -0.078308 2.29694 0.06612 22.26968 0.023195 0.009308 -0.078308 1.94716 0.06612 13.56591 -0.023195 0.009308 0.078308 7.48486 1.89111 2.79441 0.017537 0.020043 -0.006770 10.47100 1.89111 9.07937 -0.017537 0.020043 0.006770 3.61512 1.70802 21.06028 -0.017537 -0.020043 0.006770 0.62898 1.70802 14.77532 0.017537 -0.020043 -0.006770 10.64152 1.58592 1.05267 0.033920 -0.023078 0.019083 7.31434 1.58592 10.82111 -0.033920 -0.023078 -0.019083 0.45845 2.01320 22.80202 -0.033920 0.023078 -0.019083 3.78564 2.01320 13.03358 0.033920 0.023078 0.019083 5.03614 2.36700 1.63475 0.022334 -0.013021 0.021380 2.99503 2.36700 10.28188 -0.022334 -0.013021 -0.021380 6.06384 1.23213 22.21994 -0.022334 0.013021 -0.021380 8.10495 1.23213 13.57281 0.022334 0.013021 0.021380 7.95583 0.39269 0.46785 -0.014676 0.039258 0.015801 0.07533 0.39269 11.44878 0.014676 0.039258 -0.015801 3.14415 3.20643 23.38684 0.014676 -0.039258 -0.015801 11.02465 3.20643 12.40590 -0.014676 -0.039258 0.015801 7.67297 1.06369 6.67537 0.044779 -0.016363 -0.018936 10.28290 1.06369 5.19840 -0.044779 -0.016363 0.018936 3.42701 2.53543 17.17932 -0.044779 0.016363 0.018936 0.81708 2.53543 18.65628 0.044779 0.016363 -0.018936 2.70515 1.76947 6.71887 0.011428 -0.052888 0.044658 5.32602 1.76947 5.19776 -0.011428 -0.052888 -0.044658 8.39483 1.82965 17.13581 -0.011428 0.052888 -0.044658 5.77396 1.82965 18.65693 0.011428 0.052888 0.044658 12.77261 3.17577 4.22494 -0.009275 0.053989 -0.038775 5.18326 3.17577 7.64884 0.009275 0.053989 0.038775 -1.67263 0.42336 19.62975 0.009275 -0.053989 0.038775 5.91672 0.42336 16.20585 -0.009275 -0.053989 -0.038775 11.16906 1.35312 1.85414 -0.027933 0.031194 -0.025138 6.78680 1.35312 10.01964 0.027933 0.031194 0.025138 -0.06908 2.24600 22.00055 0.027933 -0.031194 0.025138 4.31318 2.24600 13.83505 -0.027933 -0.031194 -0.025138 10.03189 2.33127 1.27678 0.009960 0.002971 0.016396 7.92397 2.33127 10.59700 -0.009960 0.002971 -0.016396 1.06809 1.26786 22.57791 -0.009960 -0.002971 -0.016396 3.17601 1.26786 13.25769 0.009960 -0.002971 0.016396 4.54983 1.50721 1.56393 0.012105 0.024631 0.002745 3.48133 1.50721 10.35270 -0.012105 0.024631 -0.002745 6.55015 2.09191 22.29075 -0.012105 -0.024631 -0.002745 7.61865 2.09191 13.50199 0.012105 -0.024631 0.002745 5.85916 2.18104 2.14426 -0.031970 -0.007638 -0.000534 2.17200 2.18104 9.77237 0.031970 -0.007638 0.000534 5.24082 1.41808 21.71043 0.031970 0.007638 0.000534 8.92798 1.41808 14.08231 -0.031970 0.007638 -0.000534 7.69505 0.98548 1.20693 0.004940 -0.016044 -0.019807 0.33611 0.98548 10.70970 -0.004940 -0.016044 0.019807 3.40493 2.61364 22.64775 -0.004940 0.016044 0.019807 10.76387 2.61364 13.14499 0.004940 0.016044 -0.019807 3.40528 0.25538 23.78501 -0.012132 0.004631 -0.012400 0.83881 0.25538 12.05059 0.012132 0.004631 0.012400 7.69470 3.34374 0.06968 0.012132 -0.004631 0.012400 10.26117 3.34374 11.80410 -0.012132 -0.004631 -0.012400 7.07020 0.71029 7.37920 -0.011124 -0.000031 0.011796 0.96097 0.71029 4.53743 0.011124 -0.000031 -0.011796 4.02978 2.88883 16.47548 0.011124 0.000031 -0.011796 10.13901 2.88883 19.31726 -0.011124 0.000031 0.011796 8.10532 1.85778 7.09760 -0.019962 0.007090 0.007438 9.85054 1.85778 4.77617 0.019962 0.007090 -0.007438 2.99466 1.74134 16.75708 0.019962 -0.007090 -0.007438 1.24944 1.74134 19.07852 -0.019962 -0.007090 0.007438 3.04284 0.96791 7.19207 -0.037374 0.044348 -0.039201 4.98832 0.96791 4.72456 0.037374 0.044348 0.039201 8.05714 2.63121 16.66262 0.037374 -0.044348 0.039201 6.11166 2.63121 19.13012 -0.037374 -0.044348 -0.039201 1.84071 1.53926 6.30516 -0.006709 -0.004941 -0.024714 6.19046 1.53926 5.61147 0.006709 -0.004941 0.024714 9.25927 2.05987 17.54953 0.006709 0.004941 0.024714 4.90952 2.05987 18.24321 -0.006709 0.004941 -0.024714 2.72095 2.36007 3.73238 0.006695 -0.009279 -0.005540 5.31021 2.36007 8.18425 -0.006695 -0.009279 0.005540 8.37903 1.23906 20.12230 -0.006695 0.009279 0.005540 5.78977 1.23906 15.67044 0.006695 0.009279 -0.005540 7.74681 0.36925 3.66136 0.003985 -0.022511 0.007973 0.28436 0.36925 8.25527 -0.003985 -0.022511 -0.007973 3.35317 3.22988 20.19333 -0.003985 0.022511 -0.007973 10.81562 3.22988 15.59941 0.003985 0.022511 0.007973 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6306506181 eV energy without entropy= -511.6306506181 energy(sigma->0) = -511.63065062 d Force = 0.1851346E-02[ 0.856E-04, 0.362E-02] d Energy = 0.2561473E-02-0.710E-03 d Force = 0.2166149E+01[ 0.217E+01, 0.217E+01] d Ewald = 0.2297797E+01-0.132E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6854325E-03 (-0.1736845E-01) number of electron 320.0000004 magnetization augmentation part 24.5063386 magnetization free energy = -0.505797323370E+03 energy without entropy= -0.505797323370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2345731E-03 (-0.3324153E-03) number of electron 320.0000004 magnetization augmentation part 24.5071110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 1.2708 free energy = -0.505797557943E+03 energy without entropy= -0.505797557943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3699109E-04 (-0.8469010E-05) number of electron 320.0000004 magnetization augmentation part 24.5071110 magnetization free energy = -0.505797520952E+03 energy without entropy= -0.505797520952E+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 -38.9301 2 -38.9301 3 -39.2610 4 -39.2610 5 -95.7090 6 -95.7090 7 -95.7090 8 -95.7090 9 -75.3812 10 -75.3812 11 -75.3812 12 -75.3812 13 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-38.9240 E-fermi : -1.2388 XC(G=0): -8.3602 alpha+bet : -6.8209 Fermi energy: -1.2388381045 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0853 2.00000 2 -24.0841 2.00000 3 -24.0828 2.00000 4 -24.0816 2.00000 5 -20.5967 2.00000 6 -20.5888 2.00000 7 -20.4114 2.00000 8 -20.3770 2.00000 9 -20.2982 2.00000 10 -20.2730 2.00000 11 -20.1662 2.00000 12 -20.1621 2.00000 13 -20.1382 2.00000 14 -20.1277 2.00000 15 -20.1199 2.00000 16 -20.1030 2.00000 17 -20.0404 2.00000 18 -20.0360 2.00000 19 -20.0298 2.00000 20 -19.9904 2.00000 21 -19.9793 2.00000 22 -19.9559 2.00000 23 -19.9508 2.00000 24 -19.9205 2.00000 25 -19.9014 2.00000 26 -19.8945 2.00000 27 -19.8185 2.00000 28 -19.8064 2.00000 29 -19.7800 2.00000 30 -19.7760 2.00000 31 -19.7664 2.00000 32 -19.7546 2.00000 33 -19.6952 2.00000 34 -19.6927 2.00000 35 -19.6923 2.00000 36 -19.6834 2.00000 37 -19.6486 2.00000 38 -19.6272 2.00000 39 -19.6068 2.00000 40 -19.5877 2.00000 41 -9.9909 2.00000 42 -9.9569 2.00000 43 -9.9306 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-1.8064 2.00000 147 -1.7960 2.00000 148 -1.7729 2.00000 149 -1.7411 2.00000 150 -1.7344 2.00000 151 -1.7280 2.00000 152 -1.7118 2.00000 153 -1.7092 2.00000 154 -1.7078 2.00000 155 -1.7070 2.00000 156 -1.6888 2.00000 157 -1.6614 2.00000 158 -1.6032 2.00000 159 -1.5423 2.00000 160 -1.5180 2.00000 161 3.8900 0.00000 162 4.3310 0.00000 163 4.3643 0.00000 164 5.2006 0.00000 165 5.7771 0.00000 166 6.3888 0.00000 167 6.8444 0.00000 168 6.8872 0.00000 169 6.9041 0.00000 170 7.0885 0.00000 171 7.1171 0.00000 172 7.2064 0.00000 173 7.2118 0.00000 174 7.2414 0.00000 175 7.3176 0.00000 176 7.3369 0.00000 177 7.4411 0.00000 178 7.4545 0.00000 179 7.6089 0.00000 180 7.8296 0.00000 181 7.8343 0.00000 182 7.9490 0.00000 183 8.0031 0.00000 184 8.0825 0.00000 185 8.1940 0.00000 186 8.2045 0.00000 187 8.2753 0.00000 188 8.3618 0.00000 189 8.5149 0.00000 190 8.5704 0.00000 191 8.5981 0.00000 192 8.6866 0.00000 193 8.6900 0.00000 194 8.7194 0.00000 195 9.0119 0.00000 196 9.0154 0.00000 197 9.0570 0.00000 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7.74509 0.36913 3.66118 0.004301 -0.009787 0.001874 0.28379 0.36913 8.25616 -0.004301 -0.009787 -0.001874 3.35162 3.23045 20.19500 -0.004301 0.009787 -0.001874 10.81292 3.23045 15.60002 0.004301 0.009787 0.001874 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6322325124 eV energy without entropy= -511.6322325124 energy(sigma->0) = -511.63223251 d Force = 0.1393399E-02[ 0.119E-02, 0.160E-02] d Energy = 0.1581894E-02-0.188E-03 d Force =-0.1230400E+01[-0.123E+01,-0.123E+01] d Ewald =-0.9434397E+00-0.287E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001582 1 .order -0.001510 -0.001687 -0.001334 (g-gl).g = 0.916E-02 g.g = 0.994E-02 gl.gl = 0.576E-02 g(Force) = 0.976E-02 g(Stress)= 0.179E-03 ortho = 0.342E-03 gamma = 1.59066 trial = 0.16085 opt step = 0.64340 (harmonic = 0.76770) maximal distance =0.00818121 next E = -511.634677 (d E = -0.00403) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2049694E-02 (-0.1541241E+00) number of electron 320.0000003 magnetization augmentation part 24.5111417 magnetization free energy = -0.505795508249E+03 energy without entropy= -0.505795508249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1970556E-02 (-0.2849980E-02) number of electron 320.0000003 magnetization augmentation part 24.5132618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 1.2923 free energy = -0.505797478805E+03 energy without entropy= -0.505797478805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3690429E-03 (-0.8151932E-04) number of electron 320.0000003 magnetization augmentation part 24.5159695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 1.0070 1.9423 free energy = -0.505797109762E+03 energy without entropy= -0.505797109762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6006906E-04 (-0.2547356E-04) number of electron 320.0000003 magnetization augmentation part 24.5159695 magnetization free energy = -0.505797049693E+03 energy without entropy= -0.505797049693E+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 -38.9377 2 -38.9377 3 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0.639E-13 -.128E-12 -.866E-14 0.888E-14 -.115E-13 -.308E-11 -.388E-11 -.903E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.89222 0.00000 11.96292 0.000000 0.000000 0.000000 4.01100 3.15930 5.95974 -0.000000 0.019805 0.000000 7.07589 0.44168 17.90094 0.000000 -0.019805 -0.000000 8.15926 3.21731 2.90880 0.058910 -0.040368 0.084814 9.77696 3.21731 8.96724 -0.058910 -0.040368 -0.084814 2.92762 0.38367 20.95187 -0.058910 0.040368 -0.084814 1.30993 0.38367 14.89344 0.058910 0.040368 0.084814 2.19591 0.67881 3.23888 -0.026558 0.056234 -0.032971 5.82608 0.67881 8.68060 0.026558 0.056234 0.032971 8.89097 2.92217 20.62179 0.026558 -0.056234 0.032971 5.26080 2.92217 15.18008 -0.026558 -0.056234 -0.032971 9.18602 3.17564 3.97727 -0.000189 0.011855 -0.051579 8.75020 3.17564 7.89877 0.000189 0.011855 0.051579 1.90086 0.42534 19.88341 0.000189 -0.011855 0.051579 2.33669 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3.34069 11.80439 0.015616 -0.001882 0.001417 7.06317 0.70856 7.38425 0.027914 0.014326 -0.036605 0.95882 0.70856 4.53523 -0.027914 0.014326 0.036605 4.02371 2.89242 16.47643 -0.027914 -0.014326 0.036605 10.12806 2.89242 19.32545 0.027914 -0.014326 -0.036605 8.09445 1.85816 7.09882 0.004057 0.015488 0.011271 9.84177 1.85816 4.77722 -0.004057 0.015488 -0.011271 2.99243 1.74282 16.76185 -0.004057 -0.015488 -0.011271 1.24512 1.74282 19.08346 0.004057 -0.015488 0.011271 3.03321 0.97136 7.19173 0.008241 -0.063557 0.022956 4.98878 0.97136 4.72775 -0.008241 -0.063557 -0.022956 8.05367 2.62962 16.66895 -0.008241 0.063557 -0.022956 6.09810 2.62962 19.13292 0.008241 0.063557 0.022956 1.83610 1.53970 6.29862 0.007825 -0.004737 -0.007275 6.18590 1.53970 5.62086 -0.007825 -0.004737 0.007275 9.25079 2.06128 17.56205 -0.007825 0.004737 0.007275 4.90098 2.06128 18.23982 0.007825 0.004737 -0.007275 2.71978 2.36341 3.72918 0.010793 0.002541 0.013916 5.30222 2.36341 8.19030 -0.010793 0.002541 -0.013916 8.36710 1.23757 20.13150 -0.010793 -0.002541 -0.013916 5.78467 1.23757 15.67037 0.010793 -0.002541 0.013916 7.73992 0.36880 3.66065 0.004935 0.027094 -0.013937 0.28208 0.36880 8.25883 -0.004935 0.027094 0.013937 3.34697 3.23218 20.20003 -0.004935 -0.027094 0.013937 10.80480 3.23218 15.60184 0.004935 -0.027094 -0.013937 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6335894851 eV energy without entropy= -511.6335894851 energy(sigma->0) = -511.63358949 d Force = 0.8680032E-03[-0.184E-02, 0.357E-02] d Energy = 0.1356973E-02-0.489E-03 d Force =-0.3703808E+01[-0.371E+01,-0.370E+01] d Ewald =-0.2836179E+01-0.868E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4473250E-03 (-0.1031208E-01) number of electron 320.0000003 magnetization augmentation part 24.5145162 magnetization free energy = -0.505797557087E+03 energy without entropy= -0.505797557087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1287053E-03 (-0.1901986E-03) number of electron 320.0000003 magnetization augmentation part 24.5138901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 1.2610 free energy = -0.505797685793E+03 energy without entropy= -0.505797685793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2780236E-04 (-0.4982130E-05) number of electron 320.0000003 magnetization augmentation part 24.5138901 magnetization free energy = -0.505797657990E+03 energy without entropy= -0.505797657990E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------------------- -.432E-10 0.158E-10 0.226E-09 -.155E-12 -.213E-13 0.334E-12 -.152E-13 -.266E-14 0.799E-14 0.222E-10 0.589E-11 -.254E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.89248 0.00000 11.96225 0.000000 0.000000 0.000000 4.01189 3.15969 5.95946 -0.000000 0.016901 0.000000 7.07754 0.44093 17.90005 0.000000 -0.016901 -0.000000 8.16104 3.21696 2.90908 0.035577 -0.033297 0.063828 9.77898 3.21696 8.96652 -0.035577 -0.033297 -0.063828 2.92838 0.38366 20.95043 -0.035577 0.033297 -0.063828 1.31044 0.38366 14.89299 0.035577 0.033297 0.063828 2.19622 0.67915 3.23887 -0.011477 0.037394 -0.035236 5.82755 0.67915 8.68005 0.011477 0.037394 0.035236 8.89320 2.92147 20.62064 0.011477 -0.037394 0.035236 5.26187 2.92147 15.17946 -0.011477 -0.037394 -0.035236 9.18774 3.17510 3.97718 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-0.019561 -0.06915 2.24605 22.00731 -0.003364 -0.017001 -0.019561 4.30797 2.24605 13.83612 0.003364 -0.017001 0.019561 10.02278 2.33221 1.27426 0.018111 -0.009300 0.015198 7.91724 2.33221 10.60134 -0.018111 -0.009300 -0.015198 1.06664 1.26841 22.58526 -0.018111 0.009300 -0.015198 3.17218 1.26841 13.25817 0.018111 0.009300 0.015198 4.54343 1.51000 1.56275 -0.002555 0.003774 0.002656 3.48035 1.51000 10.35618 0.002555 0.003774 -0.002656 6.54599 2.09062 22.29677 0.002555 -0.003774 -0.002656 7.60908 2.09062 13.50333 -0.002555 -0.003774 0.002656 5.85023 2.18212 2.14529 0.014724 -0.012952 0.028654 2.17354 2.18212 9.77364 -0.014724 -0.012952 -0.028654 5.23919 1.41850 21.71422 -0.014724 0.012952 -0.028654 8.91588 1.41850 14.08588 0.014724 0.012952 0.028654 7.68698 0.98600 1.20499 -0.004504 0.018334 0.025901 0.33679 0.98600 10.71394 0.004504 0.018334 -0.025901 3.40244 2.61462 22.65453 0.004504 -0.018334 -0.025901 10.75263 2.61462 13.14557 -0.004504 -0.018334 0.025901 3.39905 0.25934 23.78825 0.009355 0.002718 -0.001660 0.83977 0.25934 12.05518 -0.009355 0.002718 0.001660 7.69038 3.34128 0.07127 -0.009355 -0.002718 0.001660 10.24965 3.34128 11.80433 0.009355 -0.002718 -0.001660 7.06454 0.70889 7.38327 0.020656 0.011255 -0.027070 0.95924 0.70889 4.53566 -0.020656 0.011255 0.027070 4.02489 2.89173 16.47624 -0.020656 -0.011255 0.027070 10.13018 2.89173 19.32386 0.020656 -0.011255 -0.027070 8.09656 1.85809 7.09859 0.000056 0.013773 0.010934 9.84347 1.85809 4.77701 -0.000056 0.013773 -0.010934 2.99286 1.74253 16.76093 -0.000056 -0.013773 -0.010934 1.24595 1.74253 19.08250 0.000056 -0.013773 0.010934 3.03508 0.97069 7.19179 -0.000939 -0.042835 0.010602 4.98869 0.97069 4.72713 0.000939 -0.042835 -0.010602 8.05434 2.62993 16.66772 0.000939 0.042835 -0.010602 6.10073 2.62993 19.13238 -0.000939 0.042835 0.010602 1.83699 1.53961 6.29989 0.004313 -0.004604 -0.011089 6.18679 1.53961 5.61904 -0.004313 -0.004604 0.011089 9.25243 2.06101 17.55963 -0.004313 0.004604 0.011089 4.90264 2.06101 18.24048 0.004313 0.004604 -0.011089 2.72001 2.36276 3.72980 0.010284 0.000917 0.009846 5.30377 2.36276 8.18913 -0.010284 0.000917 -0.009846 8.36942 1.23786 20.12972 -0.010284 -0.000917 -0.009846 5.78566 1.23786 15.67038 0.010284 -0.000917 0.009846 7.74125 0.36889 3.66078 0.005232 0.017070 -0.009503 0.28252 0.36889 8.25814 -0.005232 0.017070 0.009503 3.34817 3.23173 20.19873 -0.005232 -0.017070 0.009503 10.80690 3.23173 15.60137 0.005232 -0.017070 -0.009503 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6337232679 eV energy without entropy= -511.6337232679 energy(sigma->0) = -511.63372327 d Force = 0.2615368E-03[ 0.482E-04, 0.475E-03] d Energy = 0.1337829E-03 0.128E-03 d Force = 0.9584755E+00[ 0.958E+00, 0.959E+00] d Ewald = 0.7336186E+00 0.225E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9972561E-03 (-0.4587638E-01) number of electron 320.0000003 magnetization augmentation part 24.5149837 magnetization free energy = -0.505798683049E+03 energy without entropy= -0.505798683049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.6027592E-03 (-0.8294839E-03) number of electron 320.0000003 magnetization augmentation part 24.5141099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0318 1.0318 free energy = -0.505799285808E+03 energy without entropy= -0.505799285808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1011978E-03 (-0.1323408E-04) number of electron 320.0000003 magnetization augmentation part 24.5146108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5776 1.0030 2.1522 free energy = -0.505799184610E+03 energy without entropy= -0.505799184610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2972876E-04 (-0.1445761E-04) number of electron 320.0000003 magnetization augmentation part 24.5146108 magnetization free energy = -0.505799154881E+03 energy without entropy= -0.505799154881E+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 -38.9399 2 -38.9399 3 -39.2595 4 -39.2595 5 -95.6971 6 -95.6971 7 -95.6971 8 -95.6971 9 -75.3777 10 -75.3777 11 -75.3777 12 -75.3777 13 -75.2883 14 -75.2883 15 -75.2883 16 -75.2883 17 -75.3133 18 -75.3133 19 -75.3133 20 -75.3133 21 -75.3430 22 -75.3430 23 -75.3430 24 -75.3430 25 -75.2523 26 -75.2523 27 -75.2523 28 -75.2523 29 -75.1170 30 -75.1170 31 -75.1170 32 -75.1170 33 -75.3366 34 -75.3366 35 -75.3366 36 -75.3366 37 -75.7052 38 -75.7052 39 -75.7052 40 -75.7052 41 -75.3332 42 -75.3332 43 -75.3332 44 -75.3332 45 -75.4528 46 -75.4528 47 -75.4528 48 -75.4528 49 -38.8525 50 -38.8525 51 -38.8525 52 -38.8525 53 -38.7728 54 -38.7728 55 -38.7728 56 -38.7728 57 -38.5996 58 -38.5996 59 -38.5996 60 -38.5996 61 -38.7591 62 -38.7591 63 -38.7591 64 -38.7591 65 -38.9925 66 -38.9925 67 -38.9925 68 -38.9925 69 -38.9352 70 -38.9352 71 -38.9352 72 -38.9352 73 -39.0872 74 -39.0872 75 -39.0872 76 -39.0872 77 -38.9094 78 -38.9094 79 -38.9094 80 -38.9094 81 -38.7748 82 -38.7748 83 -38.7748 84 -38.7748 85 -38.8737 86 -38.8737 87 -38.8737 88 -38.8737 89 -39.0281 90 -39.0281 91 -39.0281 92 -39.0281 93 -38.9375 94 -38.9375 95 -38.9375 96 -38.9375 E-fermi : -1.2385 XC(G=0): -8.3602 alpha+bet : -6.8217 Fermi energy: -1.2385346052 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2.00000 151 -1.7204 2.00000 152 -1.7067 2.00000 153 -1.7049 2.00000 154 -1.7041 2.00000 155 -1.6992 2.00000 156 -1.6839 2.00000 157 -1.6519 2.00000 158 -1.5957 2.00000 159 -1.5402 2.00000 160 -1.5141 2.00000 161 3.8943 0.00000 162 4.3366 0.00000 163 4.3670 0.00000 164 5.2067 0.00000 165 5.7765 0.00000 166 6.3931 0.00000 167 6.8504 0.00000 168 6.8996 0.00000 169 6.9151 0.00000 170 7.1033 0.00000 171 7.1317 0.00000 172 7.2204 0.00000 173 7.2276 0.00000 174 7.2586 0.00000 175 7.3301 0.00000 176 7.3499 0.00000 177 7.4553 0.00000 178 7.4738 0.00000 179 7.6293 0.00000 180 7.8492 0.00000 181 7.8543 0.00000 182 7.9659 0.00000 183 8.0266 0.00000 184 8.0972 0.00000 185 8.1968 0.00000 186 8.2145 0.00000 187 8.2824 0.00000 188 8.3688 0.00000 189 8.5216 0.00000 190 8.5734 0.00000 191 8.6032 0.00000 192 8.6908 0.00000 193 8.6953 0.00000 194 8.7238 0.00000 195 9.0095 0.00000 196 9.0191 0.00000 197 9.0650 0.00000 198 9.2010 0.00000 199 9.2215 0.00000 200 9.2422 0.00000 201 9.2499 0.00000 202 9.3609 0.00000 203 9.4597 0.00000 204 9.5087 0.00000 205 9.5586 0.00000 206 9.6133 0.00000 207 9.6378 0.00000 208 9.7084 0.00000 209 9.8215 0.00000 210 9.8288 0.00000 211 9.8424 0.00000 212 9.8500 0.00000 213 10.1767 0.00000 214 10.2611 0.00000 215 10.3314 0.00000 216 10.3428 0.00000 217 10.4121 0.00000 218 10.4838 0.00000 219 10.4847 0.00000 220 10.6080 0.00000 221 10.6562 0.00000 222 10.6618 0.00000 223 10.7200 0.00000 224 10.7254 0.00000 k-point 2 : 0.3333 -0.0000 -0.0000 band No. band energies occupation 1 -24.0828 2.00000 2 -24.0818 2.00000 3 -24.0810 2.00000 4 -24.0796 2.00000 5 -20.5713 2.00000 6 -20.5691 2.00000 7 -20.4356 2.00000 8 -20.4212 2.00000 9 -20.3121 2.00000 10 -20.3069 2.00000 11 -20.2643 2.00000 12 -20.2245 2.00000 13 -20.2005 2.00000 14 -20.1479 2.00000 15 -20.1246 2.00000 16 -20.1033 2.00000 17 -20.0892 2.00000 18 -20.0579 2.00000 19 -20.0442 2.00000 20 -20.0308 2.00000 21 -20.0098 2.00000 22 -20.0055 2.00000 23 -19.9762 2.00000 24 -19.9186 2.00000 25 -19.9055 2.00000 26 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-0.004438 -0.029424 0.018168 10.80377 3.23266 15.60261 0.004438 -0.029424 -0.018168 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6351523697 eV energy without entropy= -511.6351523697 energy(sigma->0) = -511.63515237 d Force = 0.1132323E-02[ 0.853E-03, 0.141E-02] d Energy = 0.1429102E-02-0.297E-03 d Force =-0.1058464E+01[-0.106E+01,-0.106E+01] d Ewald =-0.9936086E+00-0.649E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001429 1 .order -0.001359 -0.001640 -0.001078 (g-gl).g = 0.947E-02 g.g = 0.688E-02 gl.gl = 0.994E-02 g(Force) = 0.644E-02 g(Stress)= 0.433E-03 ortho = 0.188E-03 gamma = 0.95278 trial = 0.23241 opt step = 0.67800 (harmonic = 0.67800) maximal distance =0.00857688 next E = -511.636115 (d E = -0.00239) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1537666E-03 (-0.1680133E+00) number of electron 320.0000002 magnetization augmentation part 24.5183131 magnetization free energy = -0.505799030844E+03 energy without entropy= -0.505799030844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2158051E-02 (-0.2997572E-02) number of electron 320.0000002 magnetization augmentation part 24.5164270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0588 1.0588 free energy = -0.505801188895E+03 energy without entropy= -0.505801188895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3556256E-03 (-0.5402740E-04) number of electron 320.0000002 magnetization augmentation part 24.5173109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 1.0045 2.0961 free energy = -0.505800833269E+03 energy without entropy= -0.505800833269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.9667837E-04 (-0.4480618E-04) number of electron 320.0000002 magnetization augmentation part 24.5173109 magnetization free energy = -0.505800736591E+03 energy without entropy= -0.505800736591E+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 -38.9418 2 -38.9418 3 -39.2647 4 -39.2647 5 -95.6910 6 -95.6910 7 -95.6910 8 -95.6910 9 -75.3712 10 -75.3712 11 -75.3712 12 -75.3712 13 -75.2900 14 -75.2900 15 -75.2900 16 -75.2900 17 -75.3032 18 -75.3032 19 -75.3032 20 -75.3032 21 -75.3391 22 -75.3391 23 -75.3391 24 -75.3391 25 -75.2500 26 -75.2500 27 -75.2500 28 -75.2500 29 -75.1185 30 -75.1185 31 -75.1185 32 -75.1185 33 -75.3363 34 -75.3363 35 -75.3363 36 -75.3363 37 -75.7114 38 -75.7114 39 -75.7114 40 -75.7114 41 -75.3414 42 -75.3414 43 -75.3414 44 -75.3414 45 -75.4580 46 -75.4580 47 -75.4580 48 -75.4580 49 -38.8536 50 -38.8536 51 -38.8536 52 -38.8536 53 -38.7678 54 -38.7678 55 -38.7678 56 -38.7678 57 -38.6039 58 -38.6039 59 -38.6039 60 -38.6039 61 -38.7598 62 -38.7599 63 -38.7598 64 -38.7599 65 -38.9904 66 -38.9904 67 -38.9904 68 -38.9904 69 -38.9388 70 -38.9388 71 -38.9388 72 -38.9388 73 -39.0953 74 -39.0953 75 -39.0953 76 -39.0953 77 -38.9071 78 -38.9071 79 -38.9071 80 -38.9071 81 -38.7837 82 -38.7837 83 -38.7837 84 -38.7837 85 -38.8807 86 -38.8808 87 -38.8807 88 -38.8808 89 -39.0358 90 -39.0358 91 -39.0358 92 -39.0358 93 -38.9471 94 -38.9471 95 -38.9471 96 -38.9471 E-fermi : -1.2368 XC(G=0): -8.3598 alpha+bet : -6.8213 Fermi energy: -1.2367809474 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-0.003618 -0.052594 0.034759 10.79777 3.23443 15.60499 0.003618 -0.052594 -0.034759 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6366140931 eV energy without entropy= -511.6366140931 energy(sigma->0) = -511.63661409 d Force = 0.6625866E-03[-0.310E-03, 0.164E-02] d Energy = 0.1461723E-02-0.799E-03 d Force =-0.2026718E+01[-0.202E+01,-0.203E+01] d Ewald =-0.1896699E+01-0.130E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3317904E-02 (-0.4639568E-01) number of electron 320.0000002 magnetization augmentation part 24.5160910 magnetization free energy = -0.505804151173E+03 energy without entropy= -0.505804151173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.5619662E-03 (-0.9097626E-03) number of electron 320.0000002 magnetization augmentation part 24.5111778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 1.1935 free energy = -0.505804713139E+03 energy without entropy= -0.505804713139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1207119E-03 (-0.2536200E-04) number of electron 320.0000002 magnetization augmentation part 24.5094166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5777 1.0470 2.1083 free energy = -0.505804592427E+03 energy without entropy= -0.505804592427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1926035E-04 (-0.1307533E-04) number of electron 320.0000002 magnetization augmentation part 24.5094166 magnetization free energy = -0.505804573167E+03 energy without entropy= -0.505804573167E+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 -38.9428 2 -38.9428 3 -39.2700 4 -39.2700 5 -95.6972 6 -95.6972 7 -95.6972 8 -95.6972 9 -75.3706 10 -75.3706 11 -75.3706 12 -75.3706 13 -75.2943 14 -75.2943 15 -75.2943 16 -75.2943 17 -75.3057 18 -75.3057 19 -75.3057 20 -75.3057 21 -75.3426 22 -75.3426 23 -75.3426 24 -75.3426 25 -75.2497 26 -75.2497 27 -75.2497 28 -75.2497 29 -75.1191 30 -75.1191 31 -75.1191 32 -75.1191 33 -75.3332 34 -75.3332 35 -75.3332 36 -75.3332 37 -75.7174 38 -75.7174 39 -75.7174 40 -75.7174 41 -75.3435 42 -75.3435 43 -75.3435 44 -75.3435 45 -75.4565 46 -75.4565 47 -75.4565 48 -75.4565 49 -38.8430 50 -38.8430 51 -38.8430 52 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0.403E+02 -.362E+02 0.602E+01 -.468E+02 0.407E+02 -.534E+00 0.647E+01 -.453E+01 0.137E-03 -.953E-03 -.756E-05 0.548E+01 0.403E+02 0.362E+02 -.602E+01 -.468E+02 -.407E+02 0.534E+00 0.647E+01 0.453E+01 -.137E-03 -.953E-03 0.758E-05 ----------------------------------------------------------------------------------------------- 0.181E-10 0.238E-10 -.195E-10 -.231E-12 -.711E-13 -.103E-11 0.113E-13 -.124E-13 0.711E-14 0.492E-11 -.168E-11 0.198E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.88896 0.00000 11.96801 -0.000000 0.000000 0.000000 4.00725 3.15987 5.96278 -0.000000 0.028438 0.000000 7.07002 0.44510 17.90956 0.000000 -0.028438 -0.000000 8.15191 3.21963 2.91161 -0.010139 0.004094 -0.004895 9.76605 3.21963 8.97149 0.010139 0.004094 0.004895 2.92536 0.38534 20.96072 0.010139 -0.004094 0.004895 1.31122 0.38534 14.90085 -0.010139 -0.004094 -0.004895 2.19386 0.67956 3.23796 -0.009507 0.009697 -0.016337 5.82063 0.67956 8.68759 0.009507 0.009697 0.016337 8.88340 2.92542 20.63437 0.009507 -0.009697 0.016337 5.25663 2.92542 15.18474 -0.009507 -0.009697 -0.016337 9.17869 3.18088 3.97829 0.028513 -0.010808 0.004910 8.73926 3.18088 7.90480 -0.028513 -0.010808 -0.004910 1.89857 0.42410 19.89404 -0.028513 0.010808 -0.004910 2.33800 0.42410 15.96753 0.028513 0.010808 0.004910 8.78658 3.53535 1.58741 0.016143 0.015299 -0.001111 9.13137 3.53535 10.29569 -0.016143 0.015299 0.001111 2.29068 0.06962 22.28492 -0.016143 -0.015299 0.001111 1.94589 0.06962 13.57664 0.016143 -0.015299 -0.001111 7.47033 1.89549 2.79534 -0.012594 -0.015630 0.005810 10.44763 1.89549 9.08776 0.012594 -0.015630 -0.005810 3.60694 1.70948 21.07699 0.012594 0.015630 -0.005810 0.62964 1.70948 14.78457 -0.012594 0.015630 0.005810 10.61913 1.58810 1.04880 0.013152 -0.001883 0.012962 7.29882 1.58810 10.83430 -0.013152 -0.001883 -0.012962 0.45814 2.01687 22.82353 -0.013152 0.001883 -0.012962 3.77844 2.01687 13.03804 0.013152 0.001883 0.012962 5.01618 2.37579 1.64056 0.008202 -0.010756 0.009920 2.99832 2.37579 10.28499 -0.008202 -0.010756 -0.009920 6.06109 1.22919 22.23177 -0.008202 0.010756 -0.009920 8.07894 1.22919 13.58734 0.008202 0.010756 0.009920 7.93422 0.39715 0.46480 -0.012917 0.026022 -0.009008 0.08028 0.39715 11.46075 0.012917 0.026022 0.009008 3.14305 3.20783 23.40753 0.012917 -0.026022 0.009008 10.99698 3.20783 12.41158 -0.012917 -0.026022 -0.009008 7.66191 1.05722 6.68548 -0.003134 0.021683 0.009668 10.25605 1.05722 5.19761 0.003134 0.021683 -0.009668 3.41536 2.54776 17.18685 0.003134 -0.021683 -0.009668 0.82122 2.54776 18.67472 -0.003134 -0.021683 0.009668 2.68956 1.77399 6.71921 -0.004149 -0.019720 0.006285 5.32494 1.77399 5.20635 0.004149 -0.019720 -0.006285 8.38771 1.83099 17.15313 0.004149 0.019720 -0.006285 5.75233 1.83099 18.66599 -0.004149 0.019720 0.006285 12.75053 3.18179 4.22220 -0.010175 0.017601 -0.012740 5.16743 3.18179 7.66089 0.010175 0.017601 0.012740 -1.67326 0.42319 19.65013 0.010175 -0.017601 0.012740 5.90984 0.42319 16.21144 -0.010175 -0.017601 -0.012740 11.14329 1.35844 1.85231 0.002937 0.005367 -0.007930 6.77466 1.35844 10.03079 -0.002937 0.005367 0.007930 -0.06603 2.24654 22.02002 -0.002937 -0.005367 0.007930 4.30261 2.24654 13.84155 0.002937 -0.005367 -0.007930 10.01011 2.33446 1.27272 0.003480 0.001551 0.006014 7.90784 2.33446 10.61038 -0.003480 0.001551 -0.006014 1.06715 1.27052 22.59961 -0.003480 -0.001551 -0.006014 3.16943 1.27052 13.26196 0.003480 -0.001551 0.006014 4.53330 1.51533 1.56187 -0.006345 0.008740 0.002115 3.48119 1.51533 10.36368 0.006345 0.008740 -0.002115 6.54396 2.08965 22.31046 0.006345 -0.008740 -0.002115 7.59607 2.08965 13.50865 -0.006345 -0.008740 0.002115 5.83744 2.18447 2.14982 -0.000466 0.006263 0.011196 2.17706 2.18447 9.77574 0.000466 0.006263 -0.011196 5.23983 1.42051 21.72252 0.000466 -0.006263 -0.011196 8.90020 1.42051 14.09660 -0.000466 -0.006263 0.011196 7.67460 0.98837 1.20461 0.002760 0.004239 0.004624 0.33990 0.98837 10.72094 -0.002760 0.004239 -0.004624 3.40266 2.61661 22.66772 -0.002760 -0.004239 -0.004624 10.73737 2.61661 13.15139 0.002760 -0.004239 0.004624 3.39322 0.26598 23.79664 -0.004898 -0.002764 -0.014534 0.84336 0.26598 12.06493 0.004898 -0.002764 0.014534 7.68405 3.33900 0.07569 0.004898 0.002764 0.014534 10.23390 3.33900 11.80740 -0.004898 0.002764 -0.014534 7.05810 0.70731 7.39088 -0.003394 -0.010078 0.005036 0.95639 0.70731 4.53468 0.003394 -0.010078 -0.005036 4.01916 2.89766 16.48146 0.003394 0.010078 -0.005036 10.12087 2.89766 19.33766 -0.003394 0.010078 0.005036 8.08414 1.85968 7.10274 0.007596 -0.010147 0.002551 9.83382 1.85968 4.78035 -0.007596 -0.010147 -0.002551 2.99313 1.74529 16.76959 -0.007596 0.010147 -0.002551 1.24345 1.74529 19.09198 0.007596 0.010147 0.002551 3.02383 0.97332 7.19338 -0.013484 0.001238 -0.011049 4.99066 0.97332 4.73217 0.013484 0.001238 0.011049 8.05343 2.63165 16.67895 0.013484 -0.001238 0.011049 6.08660 2.63165 19.14016 -0.013484 -0.001238 -0.011049 1.83206 1.54062 6.29169 -0.007680 -0.007686 -0.005903 6.18244 1.54062 5.63386 0.007680 -0.007686 0.005903 9.24521 2.06436 17.58064 0.007680 0.007686 0.005903 4.89483 2.06436 18.23847 -0.007680 0.007686 -0.005903 2.71992 2.36819 3.72688 0.007072 -0.020339 -0.006093 5.29457 2.36819 8.19868 -0.007072 -0.020339 0.006093 8.35734 1.23679 20.14546 -0.007072 0.020339 0.006093 5.78269 1.23679 15.67366 0.007072 0.020339 -0.006093 7.73386 0.37004 3.66065 0.007325 0.007298 -0.002644 0.28064 0.37004 8.26490 -0.007325 0.007298 0.002644 3.34341 3.23493 20.21168 -0.007325 -0.007298 0.002644 10.79663 3.23493 15.60743 0.007325 -0.007298 -0.002644 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6383611808 eV energy without entropy= -511.6383611808 energy(sigma->0) = -511.63836118 d Force = 0.1326638E-02[ 0.710E-03, 0.194E-02] d Energy = 0.1747088E-02-0.420E-03 d Force = 0.3278216E+01[ 0.328E+01, 0.328E+01] d Ewald = 0.2426648E+01 0.852E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001747 1 .order -0.001548 -0.002320 -0.000775 (g-gl).g = 0.458E-02 g.g = 0.726E-02 gl.gl = 0.688E-02 g(Force) = 0.651E-02 g(Stress)= 0.755E-03 ortho =-0.690E-04 gamma = 0.66619 trial = 0.32153 opt step = 0.48295 (harmonic = 0.48295) maximal distance =0.00436054 next E = -511.638356 (d E = -0.00174) -------------------------------------------------------------------------------------------------------- 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 0.272 0.423 0.279 0.974 2 0.272 0.423 0.279 0.974 3 0.268 0.412 0.268 0.948 4 0.268 0.412 0.268 0.948 5 1.052 1.901 0.807 3.760 6 1.052 1.901 0.807 3.760 7 1.052 1.901 0.807 3.760 8 1.052 1.901 0.807 3.760 9 1.265 2.903 0.015 4.183 10 1.265 2.903 0.015 4.183 11 1.265 2.903 0.015 4.183 12 1.265 2.903 0.015 4.183 13 1.266 2.906 0.016 4.188 14 1.266 2.906 0.016 4.188 15 1.266 2.906 0.016 4.188 16 1.266 2.906 0.016 4.188 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 2.989 0.012 4.234 26 1.234 2.989 0.012 4.234 27 1.234 2.989 0.012 4.234 28 1.234 2.989 0.012 4.234 29 1.235 2.987 0.012 4.234 30 1.235 2.987 0.012 4.234 31 1.235 2.987 0.012 4.234 32 1.235 2.987 0.012 4.234 33 1.232 2.992 0.012 4.236 34 1.232 2.992 0.012 4.236 35 1.232 2.992 0.012 4.236 36 1.232 2.992 0.012 4.236 37 1.236 2.978 0.012 4.226 38 1.236 2.978 0.012 4.226 39 1.236 2.978 0.012 4.226 40 1.236 2.978 0.012 4.226 41 1.231 2.991 0.012 4.234 42 1.231 2.991 0.012 4.234 43 1.231 2.991 0.012 4.234 44 1.231 2.991 0.012 4.234 45 1.231 2.993 0.012 4.236 46 1.231 2.993 0.012 4.236 47 1.231 2.993 0.012 4.236 48 1.231 2.993 0.012 4.236 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 0.150 0.006 0.000 0.156 62 0.150 0.006 0.000 0.156 63 0.150 0.006 0.000 0.156 64 0.150 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 0.150 78 0.144 0.006 0.000 0.150 79 0.144 0.006 0.000 0.150 80 0.144 0.006 0.000 0.150 81 0.147 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 0.156 90 0.149 0.006 0.000 0.156 91 0.149 0.006 0.000 0.156 92 0.149 0.006 0.000 0.156 93 0.147 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 62.24 127.72 4.87 194.83 total amount of memory used by VASP MPI-rank0 322422. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 178204. kBytes fftplans : 14513. kBytes grid : 66990. kBytes one-center: 778. kBytes wavefun : 31937. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 11095.159 User time (sec): 11082.029 System time (sec): 13.130 Elapsed time (sec): 11123.455 Maximum memory used (kb): 413888. Average memory used (kb): N/A Minor page faults: 580522 Major page faults: 0 Voluntary context switches: 2700