vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:10:19 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 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 Si 05Jan2001 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 N 08Apr2002 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.499 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72 27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.314- 27 1.02 51 0.472 0.577 0.419- 27 1.02 52 0.646 0.640 0.568- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.570 0.568- 5 1.10 56 0.532 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.636 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) 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 simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . 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 simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.210270140 0.527764990 0.318221970 0.262238840 0.397604140 0.269389910 0.132039850 0.456546790 0.219510550 0.649948530 0.638071200 0.494435140 0.553574480 0.580450630 0.496059900 0.599982930 0.775181470 0.494298410 0.264192550 0.490774730 0.276428890 0.163584380 0.536260150 0.237230660 0.355656340 0.540006330 0.352494840 0.444680180 0.475398490 0.353046430 0.370024120 0.422864570 0.476926270 0.610522900 0.574258230 0.446625240 0.647570850 0.724710730 0.449592160 0.640744840 0.421598450 0.442955610 0.575849890 0.320196710 0.372512320 0.570729440 0.366114930 0.567535410 0.276784010 0.523844620 0.178602790 0.304177020 0.511059450 0.347355020 0.188082380 0.562078180 0.142945370 0.128240270 0.597358540 0.264187590 0.608055480 0.582529330 0.336904200 0.630169350 0.499498040 0.470834280 0.643297670 0.713942740 0.339115830 0.695159800 0.766087870 0.465252030 0.390376570 0.477075890 0.394137990 0.340896680 0.460669740 0.562294040 0.466443640 0.555201710 0.358857090 0.595400990 0.369440560 0.461062030 0.605950940 0.384864590 0.654512400 0.610884580 0.257512990 0.335217070 0.198666790 0.499146800 0.376696270 0.218119180 0.578591540 0.342399910 0.251267690 0.543989440 0.147858410 0.257083770 0.374607960 0.335218560 0.293955120 0.378559270 0.242636030 0.235468730 0.380490760 0.224703920 0.105525460 0.462731920 0.169442690 0.116501400 0.438788500 0.281690160 0.154443880 0.416737730 0.195880440 0.169584290 0.585182350 0.099750370 0.099851570 0.585022820 0.290242490 0.372052400 0.559949050 0.262634620 0.354534990 0.598815340 0.413527770 0.468866650 0.423187840 0.405801380 0.446951930 0.458119640 0.256424450 0.338552070 0.373710560 0.436624150 0.409502760 0.388611670 0.516174170 0.309281620 0.477153300 0.551366750 0.356896470 0.491059200 0.606300000 0.489645480 0.570117240 0.313503090 0.472313060 0.577399460 0.418726370 0.645798060 0.639597350 0.567511060 0.684002740 0.619303640 0.481993260 0.620451840 0.624852820 0.315064570 0.553574600 0.570483240 0.568111830 0.531760740 0.543300610 0.464212410 0.538989960 0.630293570 0.484852810 0.599226050 0.825609040 0.464903850 0.602036070 0.780689060 0.567247920 0.567911220 0.751017200 0.479115470 0.651291490 0.751346480 0.301147830 0.695531440 0.801117390 0.509875700 0.652287480 0.416564290 0.346187100 0.679943280 0.401233060 0.497739930 0.534085550 0.288205510 0.405367150 0.567680710 0.363061610 0.292921100 0.533539520 0.415489510 0.573764480 0.553545040 0.296662440 0.579223890 0.612529980 0.433465040 0.669411260 0.632975210 0.355771770 0.667602970 0.635500250 0.268574910 0.290953860 0.620421640 0.219725220 0.376456270 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 1; SIGMA = 0.20 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 37 real space projection 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21027014 0.52776499 0.31822197 0.26223884 0.39760414 0.26938991 0.13203985 0.45654679 0.21951055 0.64994853 0.63807120 0.49443514 0.55357448 0.58045063 0.49605990 0.59998293 0.77518147 0.49429841 0.26419255 0.49077473 0.27642889 0.16358438 0.53626015 0.23723066 0.35565634 0.54000633 0.35249484 0.44468018 0.47539849 0.35304643 0.37002412 0.42286457 0.47692627 0.61052290 0.57425823 0.44662524 0.64757085 0.72471073 0.44959216 0.64074484 0.42159845 0.44295561 0.57584989 0.32019671 0.37251232 0.57072944 0.36611493 0.56753541 0.27678401 0.52384462 0.17860279 0.30417702 0.51105945 0.34735502 0.18808238 0.56207818 0.14294537 0.12824027 0.59735854 0.26418759 0.60805548 0.58252933 0.33690420 0.63016935 0.49949804 0.47083428 0.64329767 0.71394274 0.33911583 0.69515980 0.76608787 0.46525203 0.39037657 0.47707589 0.39413799 0.34089668 0.46066974 0.56229404 0.46644364 0.55520171 0.35885709 0.59540099 0.36944056 0.46106203 0.60595094 0.38486459 0.65451240 0.61088458 0.25751299 0.33521707 0.19866679 0.49914680 0.37669627 0.21811918 0.57859154 0.34239991 0.25126769 0.54398944 0.14785841 0.25708377 0.37460796 0.33521856 0.29395512 0.37855927 0.24263603 0.23546873 0.38049076 0.22470392 0.10552546 0.46273192 0.16944269 0.11650140 0.43878850 0.28169016 0.15444388 0.41673773 0.19588044 0.16958429 0.58518235 0.09975037 0.09985157 0.58502282 0.29024249 0.37205240 0.55994905 0.26263462 0.35453499 0.59881534 0.41352777 0.46886665 0.42318784 0.40580138 0.44695193 0.45811964 0.25642445 0.33855207 0.37371056 0.43662415 0.40950276 0.38861167 0.51617417 0.30928162 0.47715330 0.55136675 0.35689647 0.49105920 0.60630000 0.48964548 0.57011724 0.31350309 0.47231306 0.57739946 0.41872637 0.64579806 0.63959735 0.56751106 0.68400274 0.61930364 0.48199326 0.62045184 0.62485282 0.31506457 0.55357460 0.57048324 0.56811183 0.53176074 0.54330061 0.46421241 0.53898996 0.63029357 0.48485281 0.59922605 0.82560904 0.46490385 0.60203607 0.78068906 0.56724792 0.56791122 0.75101720 0.47911547 0.65129149 0.75134648 0.30114783 0.69553144 0.80111739 0.50987570 0.65228748 0.41656429 0.34618710 0.67994328 0.40123306 0.49773993 0.53408555 0.28820551 0.40536715 0.56768071 0.36306161 0.29292110 0.53353952 0.41548951 0.57376448 0.55354504 0.29666244 0.57922389 0.61252998 0.43346504 0.66941126 0.63297521 0.35577177 0.66760297 0.63550025 0.26857491 0.29095386 0.62042164 0.21972522 0.37645627 position of ions in cartesian coordinates (Angst): 6.30810420 10.55529980 4.77332955 7.86716520 7.95208280 4.04084865 3.96119550 9.13093580 3.29265825 19.49845590 12.76142400 7.41652710 16.60723440 11.60901260 7.44089850 17.99948790 15.50362940 7.41447615 7.92577650 9.81549460 4.14643335 4.90753140 10.72520300 3.55845990 10.66969020 10.80012660 5.28742260 13.34040540 9.50796980 5.29569645 11.10072360 8.45729140 7.15389405 18.31568700 11.48516460 6.69937860 19.42712550 14.49421460 6.74388240 19.22234520 8.43196900 6.64433415 17.27549670 6.40393420 5.58768480 17.12188320 7.32229860 8.51303115 8.30352030 10.47689240 2.67904185 9.12531060 10.22118900 5.21032530 5.64247140 11.24156360 2.14418055 3.84720810 11.94717080 3.96281385 18.24166440 11.65058660 5.05356300 18.90508050 9.98996080 7.06251420 19.29893010 14.27885480 5.08673745 20.85479400 15.32175740 6.97878045 11.71129710 9.54151780 5.91206985 10.22690040 9.21339480 8.43441060 13.99330920 11.10403420 5.38285635 17.86202970 7.38881120 6.91593045 18.17852820 7.69729180 9.81768600 18.32653740 5.15025980 5.02825605 5.96000370 9.98293600 5.65044405 6.54357540 11.57183080 5.13599865 7.53803070 10.87978880 2.21787615 7.71251310 7.49215920 5.02827840 8.81865360 7.57118540 3.63954045 7.06406190 7.60981520 3.37055880 3.16576380 9.25463840 2.54164035 3.49504200 8.77577000 4.22535240 4.63331640 8.33475460 2.93820660 5.08752870 11.70364700 1.49625555 2.99554710 11.70045640 4.35363735 11.16157200 11.19898100 3.93951930 10.63604970 11.97630680 6.20291655 14.06599950 8.46375680 6.08702070 13.40855790 9.16239280 3.84636675 10.15656210 7.47421120 6.54936225 12.28508280 7.77223340 7.74261255 9.27844860 9.54306600 8.27050125 10.70689410 9.82118400 9.09450000 14.68936440 11.40234480 4.70254635 14.16939180 11.54798920 6.28089555 19.37394180 12.79194700 8.51266590 20.52008220 12.38607280 7.22989890 18.61355520 12.49705640 4.72596855 16.60723800 11.40966480 8.52167745 15.95282220 10.86601220 6.96318615 16.16969880 12.60587140 7.27279215 17.97678150 16.51218080 6.97355775 18.06108210 15.61378120 8.50871880 17.03733660 15.02034400 7.18673205 19.53874470 15.02692960 4.51721745 20.86594320 16.02234780 7.64813550 19.56862440 8.33128580 5.19280650 20.39829840 8.02466120 7.46609895 16.02256650 5.76411020 6.08050725 17.03042130 7.26123220 4.39381650 16.00618560 8.30979020 8.60646720 16.60635120 5.93324880 8.68835835 18.37589940 8.66930080 10.04116890 18.98925630 7.11543540 10.01404455 19.06500750 5.37149820 4.36430790 18.61264920 4.39450440 5.64684405 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 1428 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449676E+04 (-0.4420149E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -19923.00481274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95589836 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00996884 eigenvalues EBANDS = -1102.46059025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.67644037 eV energy without entropy = 1449.66647152 energy(sigma->0) = 1449.67311742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224264E+04 (-0.1149639E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -19923.00481274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95589836 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05523912 eigenvalues EBANDS = -2326.76956204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.41273886 eV energy without entropy = 225.35749974 energy(sigma->0) = 225.39432582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5877656E+03 (-0.5844390E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -19923.00481274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95589836 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02186828 eigenvalues EBANDS = -2914.50180325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.35287319 eV energy without entropy = -362.37474147 energy(sigma->0) = -362.36016262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7095914E+02 (-0.7069811E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -19923.00481274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95589836 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927055 eigenvalues EBANDS = -2985.47834835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.31201602 eV energy without entropy = -433.35128657 energy(sigma->0) = -433.32510621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587919E+01 (-0.1585477E+01) number of electron 184.0000095 magnetization augmentation part 8.2851610 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -19923.00481274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95589836 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03952988 eigenvalues EBANDS = -2987.06652624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89993458 eV energy without entropy = -434.93946446 energy(sigma->0) = -434.91311120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588141E+02 (-0.1476221E+02) number of electron 184.0000079 magnetization augmentation part 6.3925796 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20351.41644381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23636785 PAW double counting = 10124.08884908 -9978.59707760 entropy T*S EENTRO = 0.04952139 eigenvalues EBANDS = -2532.94746939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01852292 eV energy without entropy = -389.06804430 energy(sigma->0) = -389.03503005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3450521E+01 (-0.1348894E+01) number of electron 184.0000077 magnetization augmentation part 6.1004805 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.2870 1.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20494.41342474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43411410 PAW double counting = 15022.86495218 -14878.09588682 entropy T*S EENTRO = 0.02881497 eigenvalues EBANDS = -2393.95430089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56800163 eV energy without entropy = -385.59681661 energy(sigma->0) = -385.57760662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1463040E+01 (-0.2156595E+00) number of electron 184.0000077 magnetization augmentation part 6.1960427 magnetization Broyden mixing: rms(total) = 0.43404E+00 rms(broyden)= 0.43397E+00 rms(prec ) = 0.45333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 2.2734 1.0743 1.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20567.74511767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.40285713 PAW double counting = 17237.43392650 -17092.87589851 entropy T*S EENTRO = 0.03929556 eigenvalues EBANDS = -2322.92775424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10496167 eV energy without entropy = -384.14425723 energy(sigma->0) = -384.11806019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5396763E+00 (-0.1600778E+00) number of electron 184.0000077 magnetization augmentation part 6.1686786 magnetization Broyden mixing: rms(total) = 0.13470E+00 rms(broyden)= 0.13455E+00 rms(prec ) = 0.15336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 2.2850 1.1095 0.9317 0.9317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20650.60718838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58950027 PAW double counting = 18929.66623361 -18785.41566186 entropy T*S EENTRO = 0.02382155 eigenvalues EBANDS = -2243.38972008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56528533 eV energy without entropy = -383.58910687 energy(sigma->0) = -383.57322584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6991013E-01 (-0.2853318E-01) number of electron 184.0000078 magnetization augmentation part 6.1607717 magnetization Broyden mixing: rms(total) = 0.10691E+00 rms(broyden)= 0.10672E+00 rms(prec ) = 0.12395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 2.3135 1.0622 1.0622 0.7664 0.7664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20667.30148386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00912273 PAW double counting = 18985.05284624 -18840.77162903 entropy T*S EENTRO = 0.03779822 eigenvalues EBANDS = -2227.08975906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49537520 eV energy without entropy = -383.53317342 energy(sigma->0) = -383.50797461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2012212E-01 (-0.3219135E-01) number of electron 184.0000076 magnetization augmentation part 6.1561144 magnetization Broyden mixing: rms(total) = 0.10151E+00 rms(broyden)= 0.10129E+00 rms(prec ) = 0.11922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1760 2.2624 1.1003 1.1003 1.2979 0.9250 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20676.24753205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21943346 PAW double counting = 19016.13025379 -18871.82766667 entropy T*S EENTRO = 0.04192237 eigenvalues EBANDS = -2218.35939355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47525308 eV energy without entropy = -383.51717545 energy(sigma->0) = -383.48922720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1826017E-01 (-0.3004403E-01) number of electron 184.0000077 magnetization augmentation part 6.1597376 magnetization Broyden mixing: rms(total) = 0.94019E-01 rms(broyden)= 0.93751E-01 rms(prec ) = 0.10724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 2.1332 1.7819 1.0606 1.0606 0.7332 0.7332 0.3309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20690.86707029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43988937 PAW double counting = 19003.34971242 -18858.99161887 entropy T*S EENTRO = 0.04136631 eigenvalues EBANDS = -2203.99700140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45699290 eV energy without entropy = -383.49835921 energy(sigma->0) = -383.47078167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2514131E-01 (-0.8653257E-02) number of electron 184.0000078 magnetization augmentation part 6.1554855 magnetization Broyden mixing: rms(total) = 0.59714E-01 rms(broyden)= 0.59498E-01 rms(prec ) = 0.72459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0945 2.1132 2.1132 1.0849 1.0849 0.6992 0.6992 0.4806 0.4806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20700.25267865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61095847 PAW double counting = 18993.40377987 -18849.02447341 entropy T*S EENTRO = 0.04583907 eigenvalues EBANDS = -2194.78300650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43185159 eV energy without entropy = -383.47769066 energy(sigma->0) = -383.44713128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9899205E-02 (-0.3625186E-02) number of electron 184.0000077 magnetization augmentation part 6.1536269 magnetization Broyden mixing: rms(total) = 0.39711E-01 rms(broyden)= 0.39638E-01 rms(prec ) = 0.50458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 2.5484 2.5484 1.0936 1.0936 0.8833 0.8833 0.8011 0.4338 0.4338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20711.93191534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79990851 PAW double counting = 18984.85530751 -18840.44963949 entropy T*S EENTRO = 0.04476221 eigenvalues EBANDS = -2183.30810536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42195239 eV energy without entropy = -383.46671460 energy(sigma->0) = -383.43687313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3031948E-02 (-0.2642246E-02) number of electron 184.0000077 magnetization augmentation part 6.1506284 magnetization Broyden mixing: rms(total) = 0.34242E-01 rms(broyden)= 0.34073E-01 rms(prec ) = 0.41281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 2.6690 2.6690 1.1245 1.1245 0.9955 0.8146 0.8146 0.5314 0.5314 0.3984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20730.07085525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06408620 PAW double counting = 18962.67622716 -18818.23582633 entropy T*S EENTRO = 0.04643441 eigenvalues EBANDS = -2165.46671618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41892044 eV energy without entropy = -383.46535485 energy(sigma->0) = -383.43439858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1664879E-02 (-0.6685837E-03) number of electron 184.0000077 magnetization augmentation part 6.1503506 magnetization Broyden mixing: rms(total) = 0.18563E-01 rms(broyden)= 0.18494E-01 rms(prec ) = 0.24924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 3.1774 2.5796 1.0892 1.0892 0.8763 0.8763 0.9470 0.7599 0.7599 0.4129 0.4129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20735.82762928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13196473 PAW double counting = 18955.84083011 -18811.39407372 entropy T*S EENTRO = 0.04774945 eigenvalues EBANDS = -2159.78715616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42058532 eV energy without entropy = -383.46833477 energy(sigma->0) = -383.43650180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5926577E-02 (-0.4110822E-03) number of electron 184.0000077 magnetization augmentation part 6.1495121 magnetization Broyden mixing: rms(total) = 0.14598E-01 rms(broyden)= 0.14583E-01 rms(prec ) = 0.19484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 3.3759 2.5406 1.2257 1.2257 1.0264 0.8404 0.8404 0.8372 0.8372 0.6512 0.4596 0.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20743.66018961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20130270 PAW double counting = 18937.64103410 -18793.18447157 entropy T*S EENTRO = 0.05023052 eigenvalues EBANDS = -2152.04214759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42651190 eV energy without entropy = -383.47674241 energy(sigma->0) = -383.44325540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6992304E-02 (-0.2986947E-03) number of electron 184.0000077 magnetization augmentation part 6.1488268 magnetization Broyden mixing: rms(total) = 0.10907E-01 rms(broyden)= 0.10884E-01 rms(prec ) = 0.14659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2277 3.6047 2.5408 1.5608 1.3748 0.9819 0.9819 0.9837 0.9837 0.7491 0.7491 0.5942 0.4011 0.4539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20748.54430598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23588323 PAW double counting = 18932.77837539 -18788.32192468 entropy T*S EENTRO = 0.05087002 eigenvalues EBANDS = -2147.20013174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43350420 eV energy without entropy = -383.48437422 energy(sigma->0) = -383.45046087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9087147E-02 (-0.3869727E-03) number of electron 184.0000077 magnetization augmentation part 6.1487560 magnetization Broyden mixing: rms(total) = 0.16412E-01 rms(broyden)= 0.16380E-01 rms(prec ) = 0.18436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 3.7260 2.4860 1.2976 1.2976 0.8654 0.8654 1.0662 1.0036 1.0036 0.7985 0.7985 0.6077 0.4552 0.4002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20753.41104055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25856437 PAW double counting = 18929.40949934 -18784.95208925 entropy T*S EENTRO = 0.04946540 eigenvalues EBANDS = -2142.36472023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44259135 eV energy without entropy = -383.49205675 energy(sigma->0) = -383.45907982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6423803E-03 (-0.3150501E-03) number of electron 184.0000077 magnetization augmentation part 6.1492716 magnetization Broyden mixing: rms(total) = 0.72597E-02 rms(broyden)= 0.72196E-02 rms(prec ) = 0.97785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 4.1513 2.5036 1.9060 0.9496 0.9496 1.2854 1.0744 1.0744 0.7461 0.7461 0.7565 0.7565 0.3947 0.4425 0.4425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20753.67941708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26432526 PAW double counting = 18929.46137952 -18785.00260051 entropy T*S EENTRO = 0.05061219 eigenvalues EBANDS = -2142.10397791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44194897 eV energy without entropy = -383.49256116 energy(sigma->0) = -383.45881970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7590810E-02 (-0.1298090E-03) number of electron 184.0000077 magnetization augmentation part 6.1487547 magnetization Broyden mixing: rms(total) = 0.80253E-02 rms(broyden)= 0.80163E-02 rms(prec ) = 0.92979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 5.2556 2.6193 2.3298 1.1261 1.1261 1.1445 1.0484 1.0484 0.8538 0.8538 0.7078 0.7078 0.6950 0.3988 0.4757 0.4875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20757.61001991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28001635 PAW double counting = 18928.53132987 -18784.07237396 entropy T*S EENTRO = 0.05005294 eigenvalues EBANDS = -2138.19627463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44953978 eV energy without entropy = -383.49959272 energy(sigma->0) = -383.46622409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5510956E-02 (-0.5600179E-04) number of electron 184.0000077 magnetization augmentation part 6.1485844 magnetization Broyden mixing: rms(total) = 0.63599E-02 rms(broyden)= 0.63563E-02 rms(prec ) = 0.72189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 5.8640 2.6476 2.1287 1.9542 1.2093 1.2093 0.9286 0.9286 1.0305 1.0305 0.7326 0.7326 0.7094 0.7094 0.3988 0.5015 0.4719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20760.22783416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28894991 PAW double counting = 18927.77066797 -18783.31061547 entropy T*S EENTRO = 0.04993238 eigenvalues EBANDS = -2135.59388092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45505073 eV energy without entropy = -383.50498311 energy(sigma->0) = -383.47169486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6548319E-02 (-0.1128852E-03) number of electron 184.0000077 magnetization augmentation part 6.1485414 magnetization Broyden mixing: rms(total) = 0.39421E-02 rms(broyden)= 0.39215E-02 rms(prec ) = 0.45314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 6.3704 2.9769 2.4373 1.3416 1.3065 1.3065 1.0766 1.0766 0.9309 0.9309 0.7551 0.7551 0.7052 0.7052 0.7309 0.3989 0.5024 0.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20761.40073285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28286459 PAW double counting = 18931.63783613 -18787.17723668 entropy T*S EENTRO = 0.05039168 eigenvalues EBANDS = -2134.42245149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46159905 eV energy without entropy = -383.51199073 energy(sigma->0) = -383.47839628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1538165E-02 (-0.3712293E-04) number of electron 184.0000077 magnetization augmentation part 6.1485244 magnetization Broyden mixing: rms(total) = 0.35742E-02 rms(broyden)= 0.35643E-02 rms(prec ) = 0.40143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 6.6979 3.0457 2.4543 1.3702 1.3702 1.1818 1.1818 1.2016 0.9024 0.9024 0.7348 0.7348 0.8027 0.8027 0.6387 0.6387 0.3990 0.4650 0.5313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20761.82198031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28103270 PAW double counting = 18932.65437881 -18788.19365674 entropy T*S EENTRO = 0.04996249 eigenvalues EBANDS = -2134.00060372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46313722 eV energy without entropy = -383.51309971 energy(sigma->0) = -383.47979138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1528716E-02 (-0.7566737E-05) number of electron 184.0000077 magnetization augmentation part 6.1485158 magnetization Broyden mixing: rms(total) = 0.32951E-02 rms(broyden)= 0.32940E-02 rms(prec ) = 0.36856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 7.2360 3.4545 2.3587 1.7022 1.7022 1.2795 1.1604 1.1604 0.9536 0.9536 0.7898 0.7898 0.6902 0.6902 0.8690 0.7678 0.7678 0.3990 0.4664 0.5170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20762.03207230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27928960 PAW double counting = 18933.52420363 -18789.06307737 entropy T*S EENTRO = 0.04995779 eigenvalues EBANDS = -2133.79069684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46466593 eV energy without entropy = -383.51462372 energy(sigma->0) = -383.48131853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2065550E-02 (-0.1414482E-04) number of electron 184.0000077 magnetization augmentation part 6.1485190 magnetization Broyden mixing: rms(total) = 0.12015E-02 rms(broyden)= 0.11901E-02 rms(prec ) = 0.13800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 7.4865 3.5512 2.2726 1.7732 1.5665 1.5665 0.9676 0.9676 1.1599 1.1599 0.8457 0.8457 0.7032 0.7032 0.7236 0.7236 0.8068 0.7706 0.3990 0.4660 0.5194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20762.29878823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27538014 PAW double counting = 18934.23783200 -18789.77625605 entropy T*S EENTRO = 0.05020821 eigenvalues EBANDS = -2133.52283712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46673148 eV energy without entropy = -383.51693969 energy(sigma->0) = -383.48346755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4761556E-03 (-0.3094142E-05) number of electron 184.0000077 magnetization augmentation part 6.1485154 magnetization Broyden mixing: rms(total) = 0.10983E-02 rms(broyden)= 0.10957E-02 rms(prec ) = 0.12642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4553 7.6053 4.0319 2.3381 2.3381 1.4299 1.4299 0.9742 0.9742 1.1044 1.1044 1.0049 1.0049 0.8734 0.8734 0.7092 0.7092 0.7269 0.7269 0.6727 0.3990 0.4661 0.5186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20762.35780187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27456083 PAW double counting = 18933.88520827 -18789.42355456 entropy T*S EENTRO = 0.05023931 eigenvalues EBANDS = -2133.46358918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46720764 eV energy without entropy = -383.51744695 energy(sigma->0) = -383.48395408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7620496E-03 (-0.3540282E-05) number of electron 184.0000077 magnetization augmentation part 6.1484961 magnetization Broyden mixing: rms(total) = 0.65117E-03 rms(broyden)= 0.65075E-03 rms(prec ) = 0.76011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 7.8683 4.4795 2.4858 2.4858 1.3083 1.3083 1.3699 1.2633 1.2633 0.9676 0.9676 0.8652 0.8652 0.7080 0.7080 0.8239 0.8239 0.7304 0.7304 0.7243 0.3990 0.4662 0.5178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20762.38189461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27244087 PAW double counting = 18933.94952191 -18789.48798020 entropy T*S EENTRO = 0.05023926 eigenvalues EBANDS = -2133.43802648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46796969 eV energy without entropy = -383.51820895 energy(sigma->0) = -383.48471611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2969506E-03 (-0.7942750E-06) number of electron 184.0000077 magnetization augmentation part 6.1484768 magnetization Broyden mixing: rms(total) = 0.64941E-03 rms(broyden)= 0.64923E-03 rms(prec ) = 0.74031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5247 8.1220 4.6651 2.6254 2.6254 1.8398 1.8398 0.9915 0.9915 1.0586 1.0586 1.1510 1.1510 1.0726 0.7103 0.7103 0.8163 0.8163 0.8276 0.7326 0.7326 0.6702 0.3990 0.4661 0.5185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20762.43400629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27240462 PAW double counting = 18933.78769633 -18789.32625122 entropy T*S EENTRO = 0.05024469 eigenvalues EBANDS = -2133.38608433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46826664 eV energy without entropy = -383.51851133 energy(sigma->0) = -383.48501487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2217609E-03 (-0.5908247E-06) number of electron 184.0000077 magnetization augmentation part 6.1484809 magnetization Broyden mixing: rms(total) = 0.42549E-03 rms(broyden)= 0.42524E-03 rms(prec ) = 0.48712E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5735 8.3969 5.3413 3.0075 2.5141 2.0320 2.0320 1.1883 1.1883 0.9905 0.9905 1.1368 1.1368 1.0385 0.8746 0.8746 0.7080 0.7080 0.8238 0.8238 0.7406 0.7406 0.3990 0.6676 0.4661 0.5184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20762.47701393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27230168 PAW double counting = 18933.27905233 -18788.81761475 entropy T*S EENTRO = 0.05022672 eigenvalues EBANDS = -2133.34317001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46848840 eV energy without entropy = -383.51871512 energy(sigma->0) = -383.48523064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1234775E-03 (-0.5313195E-06) number of electron 184.0000077 magnetization augmentation part 6.1484794 magnetization Broyden mixing: rms(total) = 0.21968E-03 rms(broyden)= 0.21828E-03 rms(prec ) = 0.24906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5638 8.4540 5.3915 3.0688 2.5304 1.9075 1.9075 0.9918 0.9918 1.2001 1.2001 1.1508 1.1508 1.1440 1.1440 0.7074 0.7074 0.8362 0.8362 0.9304 0.8779 0.7316 0.7316 0.6835 0.3990 0.4661 0.5184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20762.50449758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27252137 PAW double counting = 18933.22084995 -18788.75948017 entropy T*S EENTRO = 0.05020496 eigenvalues EBANDS = -2133.31593996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46861188 eV energy without entropy = -383.51881684 energy(sigma->0) = -383.48534686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3902372E-04 (-0.1392644E-06) number of electron 184.0000077 magnetization augmentation part 6.1484776 magnetization Broyden mixing: rms(total) = 0.20501E-03 rms(broyden)= 0.20447E-03 rms(prec ) = 0.22933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5926 8.5833 5.8467 3.1936 2.3794 2.0836 2.0836 1.3960 1.3960 1.1937 1.1937 0.9936 0.9936 1.1986 1.1986 0.7077 0.7077 0.8602 0.8602 0.8667 0.8667 0.8720 0.7340 0.7340 0.3990 0.4661 0.5184 0.6743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20762.50556794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27244372 PAW double counting = 18933.31041661 -18788.84901760 entropy T*S EENTRO = 0.05019270 eigenvalues EBANDS = -2133.31484794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46865090 eV energy without entropy = -383.51884360 energy(sigma->0) = -383.48538180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3214371E-04 (-0.1231853E-06) number of electron 184.0000077 magnetization augmentation part 6.1484717 magnetization Broyden mixing: rms(total) = 0.18670E-03 rms(broyden)= 0.18648E-03 rms(prec ) = 0.20253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5704 8.6366 5.9168 3.2921 2.5056 1.9941 1.6769 1.4334 1.4334 1.2288 1.2288 0.9887 0.9887 1.0786 1.0786 1.0963 1.0963 0.7080 0.7080 0.8280 0.8280 0.7334 0.7334 0.8482 0.8482 0.3990 0.4661 0.5184 0.6789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20762.50976515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27242325 PAW double counting = 18933.39872265 -18788.93733743 entropy T*S EENTRO = 0.05019085 eigenvalues EBANDS = -2133.31064678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46868304 eV energy without entropy = -383.51887389 energy(sigma->0) = -383.48541333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8228768E-05 (-0.3307834E-07) number of electron 184.0000077 magnetization augmentation part 6.1484717 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.32602397 -Hartree energ DENC = -20762.51219042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27239025 PAW double counting = 18933.32802046 -18788.86664101 entropy T*S EENTRO = 0.05019668 eigenvalues EBANDS = -2133.30819680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46869127 eV energy without entropy = -383.51888796 energy(sigma->0) = -383.48542350 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5835 2 -57.4204 3 -57.9649 4 -57.6550 5 -57.5659 6 -58.0284 7 -93.0647 8 -93.5206 9 -93.0482 10 -92.7815 11 -92.7662 12 -93.1870 13 -93.5825 14 -93.1335 15 -92.8184 16 -92.7835 17 -79.3662 18 -79.7091 19 -80.4309 20 -80.2453 21 -79.5263 22 -79.8168 23 -80.5079 24 -80.3026 25 -71.9732 26 -72.2129 27 -72.2428 28 -71.9319 29 -72.1463 30 -72.3233 31 -41.6999 32 -41.6061 33 -43.4097 34 -41.2178 35 -41.1734 36 -41.2778 37 -41.7609 38 -41.7974 39 -41.7309 40 -44.7545 41 -44.6905 42 -39.7517 43 -39.7335 44 -39.7051 45 -39.7649 46 -39.7143 47 -39.7966 48 -42.9112 49 -42.9279 50 -42.9050 51 -42.9721 52 -41.7755 53 -41.6893 54 -43.5542 55 -41.4029 56 -41.3522 57 -41.4973 58 -41.8230 59 -41.8510 60 -41.8004 61 -44.8287 62 -44.7455 63 -39.9131 64 -39.8414 65 -39.8398 66 -39.8242 67 -39.7311 68 -39.7885 69 -42.9059 70 -42.9100 71 -43.0291 72 -43.0467 E-fermi : -5.1765 XC(G=0): -1.0332 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0702 2.00000 2 -25.0073 2.00000 3 -24.5219 2.00000 4 -24.4510 2.00000 5 -24.1685 2.00000 6 -24.0600 2.00000 7 -23.6592 2.00000 8 -23.5278 2.00000 9 -20.5184 2.00000 10 -20.5098 2.00000 11 -20.3250 2.00000 12 -20.3219 2.00000 13 -19.5432 2.00000 14 -19.5386 2.00000 15 -17.3056 2.00000 16 -17.2263 2.00000 17 -16.8226 2.00000 18 -16.6982 2.00000 19 -16.4206 2.00000 20 -16.2742 2.00000 21 -13.7212 2.00000 22 -13.5936 2.00000 23 -13.3768 2.00000 24 -13.2292 2.00000 25 -12.8089 2.00000 26 -12.7557 2.00000 27 -12.5715 2.00000 28 -12.5131 2.00000 29 -12.2676 2.00000 30 -12.1366 2.00000 31 -11.7072 2.00000 32 -11.6240 2.00000 33 -11.4382 2.00000 34 -11.3462 2.00000 35 -11.3058 2.00000 36 -11.2968 2.00000 37 -10.5635 2.00000 38 -10.5163 2.00000 39 -10.2514 2.00000 40 -10.1740 2.00000 41 -10.0209 2.00000 42 -9.9212 2.00000 43 -9.8597 2.00000 44 -9.7822 2.00000 45 -9.6596 2.00000 46 -9.6414 2.00000 47 -9.5516 2.00000 48 -9.5202 2.00000 49 -9.4482 2.00000 50 -9.3904 2.00000 51 -9.2881 2.00000 52 -9.1998 2.00000 53 -9.1609 2.00000 54 -9.0995 2.00000 55 -9.0768 2.00000 56 -8.9388 2.00000 57 -8.8135 2.00000 58 -8.7132 2.00000 59 -8.6396 2.00000 60 -8.6350 2.00000 61 -8.4764 2.00000 62 -8.4436 2.00000 63 -8.2231 2.00000 64 -8.1793 2.00000 65 -8.1090 2.00000 66 -8.0706 2.00000 67 -7.9250 2.00000 68 -7.9228 2.00000 69 -7.8648 2.00000 70 -7.7888 2.00000 71 -7.5302 2.00000 72 -7.4647 2.00000 73 -7.4374 2.00000 74 -7.3501 2.00000 75 -7.1974 2.00000 76 -7.1118 2.00000 77 -7.0633 2.00000 78 -7.0363 2.00000 79 -6.8819 2.00000 80 -6.8514 2.00000 81 -6.7774 2.00000 82 -6.7292 2.00000 83 -6.7134 2.00000 84 -6.5628 2.00000 85 -6.1010 2.00000 86 -6.0510 2.00000 87 -5.9492 2.00000 88 -5.8901 2.00001 89 -5.3854 2.05837 90 -5.3853 2.05823 91 -5.3368 1.98096 92 -5.3117 1.90244 93 -0.8336 -0.00000 94 -0.7625 -0.00000 95 -0.3708 -0.00000 96 -0.3100 -0.00000 97 -0.1951 -0.00000 98 -0.1078 -0.00000 99 -0.0471 -0.00000 100 -0.0136 -0.00000 101 0.1510 0.00000 102 0.2515 0.00000 103 0.2878 0.00000 104 0.3435 0.00000 105 0.3849 0.00000 106 0.4071 0.00000 107 0.5244 0.00000 108 0.5352 0.00000 109 0.5630 0.00000 110 0.6127 0.00000 111 0.6557 0.00000 112 0.6666 0.00000 113 0.6721 0.00000 114 0.7044 0.00000 115 0.7491 0.00000 116 0.7731 0.00000 117 0.8079 0.00000 118 0.8197 0.00000 119 0.8397 0.00000 120 0.8544 0.00000 121 0.9094 0.00000 122 0.9202 0.00000 123 0.9355 0.00000 124 1.0515 0.00000 125 1.0630 0.00000 126 1.0747 0.00000 127 1.0969 0.00000 128 1.1168 0.00000 129 1.1592 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 10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.102 0.203 -0.037 0.015 0.032 -0.006 -3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4999.13480 3983.93692 5422.24149 645.67402 -455.91329 1351.87914 Hartree 6975.51557 6118.16633 7668.84508 545.95916 -383.87570 1301.59987 E(xc) -723.86681 -724.16685 -723.96079 0.27503 -0.29982 -0.05803 Local -13966.06274-12091.15769-15058.55720 -1183.82654 818.10154 -2655.31650 n-local -65.29598 -62.97247 -64.71483 -0.05398 -0.23828 -1.33218 augment 10.94623 10.20222 10.07784 -0.35799 1.46231 -0.05311 Kinetic 2746.33403 2742.28527 2722.34056 -7.35081 20.82338 3.61677 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5321489 -10.9435303 -10.9651128 0.3188895 0.0601441 0.3359588 in kB -1.8749300 -1.9481640 -1.9520061 0.0567686 0.0107068 0.0598073 external PRESSURE = -1.9250334 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.978E+02 -.310E+02 -.107E+03 -.967E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.365E-04 -.440E-04 0.163E-03 0.567E+02 0.183E+03 0.278E+02 -.564E+02 -.180E+03 -.275E+02 -.314E+00 -.304E+01 -.264E+00 0.261E-04 -.173E-03 -.489E-04 0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.250E+00 -.718E-05 -.896E-05 -.274E-05 -.130E+03 -.301E+02 -.105E+03 0.127E+03 0.303E+02 0.102E+03 0.268E+01 -.177E+00 0.257E+01 0.446E-04 -.293E-03 0.140E-03 0.713E+02 -.607E+02 -.947E+02 -.685E+02 0.600E+02 0.934E+02 -.281E+01 0.664E+00 0.128E+01 0.508E-03 -.200E-03 0.543E-03 0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.620E+02 -.221E+01 0.166E+01 0.125E+01 0.540E-04 -.721E-04 0.245E-03 0.833E+02 0.548E+02 -.128E+01 -.855E+02 -.566E+02 -.314E+00 0.218E+01 0.182E+01 0.159E+01 -.441E-04 -.116E-03 0.494E-04 0.116E+03 0.230E+02 -.217E+02 -.116E+03 -.259E+02 0.233E+02 0.158E+00 0.287E+01 -.164E+01 -.474E-04 -.295E-04 -.248E-04 -.237E+02 -.159E+03 0.265E+02 0.253E+02 0.162E+03 -.277E+02 -.165E+01 -.246E+01 0.121E+01 -.610E-03 0.685E-04 0.664E-05 -.467E+02 0.964E+02 0.765E+02 0.483E+02 -.973E+02 -.774E+02 -.158E+01 0.877E+00 0.931E+00 -.559E-04 -.132E-02 -.210E-03 0.168E+02 0.163E+03 -.761E+02 -.170E+02 -.165E+03 0.775E+02 0.204E+00 0.216E+01 -.139E+01 -.281E-03 -.344E-03 0.601E-03 -.354E+02 -.506E+02 -.467E+02 0.337E+02 0.533E+02 0.472E+02 0.174E+01 -.278E+01 -.528E+00 0.390E-03 -.565E-03 0.357E-03 -.416E+02 -.891E+02 -.563E+02 0.395E+02 0.887E+02 0.589E+02 0.204E+01 0.393E+00 -.263E+01 0.517E-04 -.127E-03 0.562E-04 -.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.194E+01 0.225E+01 0.148E+01 -.313E-03 -.350E-03 0.374E-03 0.531E+02 0.101E+03 0.884E+02 -.550E+02 -.102E+03 -.900E+02 0.183E+01 0.384E+00 0.160E+01 0.430E-03 0.195E-04 0.386E-03 0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.184E+00 -.193E+01 0.923E-03 0.384E-04 0.222E-03 -.866E+02 -.650E+02 0.261E+03 0.123E+03 0.623E+02 -.271E+03 -.360E+02 0.269E+01 0.104E+02 -.800E-04 -.187E-03 -.273E-03 0.750E+02 -.558E+02 -.103E+03 -.819E+02 0.529E+02 0.121E+03 0.690E+01 0.289E+01 -.176E+02 -.323E-03 -.101E-03 0.125E-03 0.639E+02 -.111E+03 0.243E+03 -.301E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.167E+01 0.743E-04 -.169E-03 -.226E-03 0.233E+03 -.228E+03 -.518E+02 -.217E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.857E+01 -.578E-04 -.646E-04 0.215E-03 -.341E+02 0.215E+02 0.293E+03 0.188E+02 -.503E+02 -.312E+03 0.152E+02 0.288E+02 0.186E+02 0.558E-03 -.315E-03 -.101E-03 -.207E+03 0.459E+02 -.838E+02 0.212E+03 -.442E+02 0.986E+02 -.532E+01 -.170E+01 -.147E+02 0.966E-04 -.100E-02 0.413E-03 -.856E+02 -.119E+03 0.250E+03 0.749E+02 0.865E+02 -.256E+03 0.107E+02 0.327E+02 0.558E+01 0.166E-03 -.326E-03 -.231E-03 -.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.461E+01 -.263E+02 0.139E+02 0.234E+02 -.587E-04 -.193E-03 0.103E-03 -.552E+01 0.497E+02 -.635E+01 0.535E+01 -.513E+02 0.679E+01 0.146E+00 0.159E+01 -.436E+00 -.760E-03 -.701E-03 0.296E-03 0.971E+02 0.412E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.310E+01 -.161E-03 -.113E-03 0.384E-03 0.142E+02 -.120E+03 0.702E+02 -.280E+02 0.121E+03 -.750E+02 0.138E+02 -.235E+00 0.474E+01 0.118E-02 -.359E-03 0.322E-03 -.396E+02 0.129E+03 -.928E-01 0.385E+02 -.130E+03 0.516E+00 0.110E+01 0.661E+00 -.436E+00 0.454E-03 -.408E-03 0.615E-03 -.677E+02 0.789E+02 -.211E+03 0.544E+02 -.842E+02 0.217E+03 0.133E+02 0.531E+01 -.605E+01 -.325E-03 -.169E-03 -.285E-03 -.729E+02 0.183E+03 0.100E+03 0.591E+02 -.184E+03 -.106E+03 0.139E+02 0.119E+01 0.593E+01 0.470E-04 0.394E-03 0.398E-03 0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.256E-04 -.175E-04 0.906E-04 0.901E+01 -.737E+02 -.428E+02 -.787E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.122E-04 0.133E-04 0.629E-04 0.452E+02 -.464E+02 0.774E+02 -.514E+02 0.497E+02 -.814E+02 0.614E+01 -.336E+01 0.394E+01 -.516E-04 0.527E-05 -.911E-04 0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.284E-05 -.483E-04 0.359E-04 -.364E+02 0.599E+02 0.339E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 0.333E-04 -.661E-04 -.372E-04 0.492E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.326E-05 -.515E-04 -.443E-04 0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 0.127E-05 -.896E-06 -.102E-04 0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.137E-04 0.823E-05 0.315E-04 0.281E+01 0.677E+02 0.277E+02 0.437E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.191E-05 -.231E-05 -.187E-04 0.641E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.566E+01 0.262E-04 -.332E-04 -.373E-04 0.113E+03 0.259E+00 -.450E+02 -.120E+03 -.213E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 -.406E-04 -.855E-05 0.611E-04 -.122E+02 -.344E+02 0.487E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.864E+00 0.286E+01 -.103E-03 0.236E-05 -.122E-03 0.828E+01 -.627E+02 -.271E+02 -.834E+01 0.652E+02 0.290E+02 0.598E-01 -.245E+01 -.190E+01 -.111E-03 0.303E-04 0.778E-04 -.123E+02 0.412E+02 -.858E+01 0.138E+02 -.434E+02 0.102E+02 -.148E+01 0.212E+01 -.160E+01 0.131E-03 -.275E-03 0.935E-04 -.633E+01 0.228E+02 0.569E+02 0.645E+01 -.236E+02 -.599E+02 -.132E+00 0.726E+00 0.300E+01 0.145E-04 -.208E-03 -.208E-03 0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.389E+00 0.194E+01 0.205E+01 0.125E+01 -.109E-04 -.596E-04 0.425E-04 -.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 0.435E-05 -.706E-04 0.796E-04 0.862E+02 -.192E+02 -.263E+02 -.929E+02 0.214E+02 0.251E+02 0.675E+01 -.224E+01 0.112E+01 0.948E-04 -.568E-04 0.906E-04 -.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.420E+01 -.473E+01 -.829E-04 -.943E-04 -.273E-04 -.404E+02 -.385E+02 0.696E+02 0.453E+02 0.407E+02 -.745E+02 -.486E+01 -.216E+01 0.486E+01 0.535E-03 0.169E-03 -.454E-03 0.180E+01 -.544E+02 -.592E+02 -.701E+00 0.576E+02 0.655E+02 -.118E+01 -.321E+01 -.635E+01 0.190E-03 0.267E-03 0.617E-03 -.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.554E+00 -.101E+00 -.523E+01 -.126E-04 -.592E-04 0.605E-04 -.940E+02 0.160E+02 -.782E+01 0.990E+02 -.179E+02 0.698E+01 -.490E+01 0.182E+01 0.845E+00 -.131E-04 -.790E-04 0.630E-05 -.368E+02 -.628E+02 0.747E+02 0.398E+02 0.697E+02 -.776E+02 -.299E+01 -.686E+01 0.288E+01 0.114E-03 0.744E-04 -.869E-04 0.136E+02 -.449E+01 -.821E+02 -.136E+02 0.350E+01 0.874E+02 0.530E-01 0.101E+01 -.530E+01 0.780E-04 -.699E-04 0.142E-03 0.386E+02 0.247E+02 0.373E+01 -.418E+02 -.284E+02 -.606E+01 0.323E+01 0.370E+01 0.236E+01 0.213E-03 -.947E-04 0.184E-03 0.393E+02 -.665E+02 -.108E+02 -.414E+02 0.713E+02 0.997E+01 0.214E+01 -.480E+01 0.795E+00 0.869E-04 0.330E-04 0.120E-03 0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 0.882E-05 -.296E-04 0.516E-04 0.399E+01 -.356E+02 -.736E+02 -.376E+01 0.361E+02 0.789E+02 -.229E+00 -.556E+00 -.532E+01 0.854E-05 -.145E-04 0.838E-04 0.618E+02 -.152E+02 -.430E+00 -.665E+02 0.129E+02 -.673E+00 0.474E+01 0.232E+01 0.110E+01 0.296E-04 -.413E-05 0.587E-04 -.357E+02 -.890E+02 0.868E+02 0.378E+02 0.953E+02 -.919E+02 -.204E+01 -.627E+01 0.504E+01 0.164E-04 -.482E-04 -.595E-04 -.375E+02 -.903E+02 -.711E+02 0.378E+02 0.964E+02 0.768E+02 -.344E+00 -.605E+01 -.569E+01 -.700E-05 -.136E-04 0.562E-04 -.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.157E+00 0.298E+01 -.264E-04 -.802E-04 0.779E-04 -.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 -.152E-03 -.554E-04 0.162E-04 0.369E+02 0.444E+02 0.336E-02 -.396E+02 -.457E+02 0.981E+00 0.263E+01 0.134E+01 -.984E+00 0.142E-03 0.213E-04 0.220E-04 0.649E+01 0.176E+01 0.527E+02 -.703E+01 0.210E-01 -.552E+02 0.539E+00 -.179E+01 0.249E+01 0.978E-04 -.802E-04 0.111E-03 0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.193E+00 0.241E-03 -.109E-03 0.813E-04 0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 0.185E-03 0.159E-03 -.437E-04 -.287E+02 -.579E+02 -.553E+02 0.301E+02 0.648E+02 0.569E+02 -.133E+01 -.687E+01 -.167E+01 -.949E-04 -.414E-03 -.161E-03 -.761E+02 0.574E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 -.356E-03 0.240E-03 -.191E-03 -.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.442E-04 0.506E-04 0.129E-03 -.353E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.195E+01 0.539E+01 -.431E+01 -.182E-04 0.159E-03 0.145E-04 ----------------------------------------------------------------------------------------------- 0.392E+02 -.586E+02 -.317E+02 -.355E-13 0.995E-13 0.441E-12 -.392E+02 0.586E+02 0.316E+02 0.293E-02 -.814E-02 0.552E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30810 10.55530 4.77333 0.004668 -0.000710 -0.002027 7.86717 7.95208 4.04085 -0.001432 -0.006499 0.003273 3.96120 9.13094 3.29266 -0.000700 -0.002058 -0.000506 19.49846 12.76142 7.41653 0.020834 0.013669 0.000210 16.60723 11.60901 7.44090 0.031026 0.002806 0.032227 17.99949 15.50363 7.41448 -0.000770 0.000867 -0.001692 7.92578 9.81549 4.14643 0.002101 -0.003399 -0.006559 4.90753 10.72520 3.55846 0.000867 -0.005154 0.002345 10.66969 10.80013 5.28742 -0.009060 -0.006283 -0.002622 13.34041 9.50797 5.29570 0.006053 -0.002296 -0.005548 11.10072 8.45729 7.15389 -0.002493 -0.003461 0.000123 18.31569 11.48516 6.69938 0.022178 0.004185 0.005484 19.42713 14.49421 6.74388 -0.008068 0.002551 -0.009409 19.22235 8.43197 6.64433 0.011359 0.000226 0.004030 17.27550 6.40393 5.58768 0.002413 0.015299 0.000604 17.12188 7.32230 8.51303 0.011365 -0.003080 0.022287 8.30352 10.47689 2.67904 -0.003432 -0.012243 -0.009893 9.12531 10.22119 5.21033 -0.006852 0.003678 -0.002300 5.64247 11.24156 2.14418 -0.001527 0.001911 -0.001615 3.84721 11.94717 3.96281 0.000339 0.000626 0.005172 18.24166 11.65059 5.05356 -0.016540 0.008843 0.021596 18.90508 9.98996 7.06251 0.012817 0.002914 0.000581 19.29893 14.27885 5.08674 0.011259 -0.002508 -0.001442 20.85479 15.32176 6.97878 0.007840 0.007319 -0.002493 11.71130 9.54152 5.91207 -0.021468 -0.006730 0.007100 10.22690 9.21339 8.43441 -0.005006 -0.000436 0.004284 13.99331 11.10403 5.38286 -0.046472 0.026650 -0.042066 17.86203 7.38881 6.91593 -0.002282 -0.003704 -0.013075 18.17853 7.69729 9.81769 -0.012934 -0.003747 -0.009886 18.32654 5.15026 5.02826 0.001954 -0.002978 -0.002970 5.96000 9.98294 5.65044 -0.001978 0.001074 -0.001093 6.54358 11.57183 5.13600 0.001990 0.002623 -0.003052 7.53803 10.87979 2.21788 -0.001875 0.000094 -0.003720 7.71251 7.49216 5.02828 -0.003725 -0.005814 0.004618 8.81865 7.57119 3.63954 -0.000439 -0.001647 0.000861 7.06406 7.60982 3.37056 -0.003257 0.001667 -0.001610 3.16576 9.25464 2.54164 0.000655 0.002583 0.001241 3.49504 8.77577 4.22535 -0.000767 0.004069 -0.001163 4.63332 8.33475 2.93821 -0.003397 -0.001646 0.000951 5.08753 11.70365 1.49626 -0.004025 0.003323 -0.001738 2.99555 11.70046 4.35364 -0.001921 -0.007514 0.003301 11.16157 11.19898 3.93952 0.002109 0.004754 -0.002920 10.63605 11.97631 6.20292 -0.001188 0.010555 0.009658 14.06600 8.46376 6.08702 -0.004022 0.008286 -0.008929 13.40856 9.16239 3.84637 -0.011763 -0.030355 -0.034018 10.15656 7.47421 6.54936 0.001038 -0.000723 -0.001186 12.28508 7.77223 7.74261 0.001457 -0.000152 -0.003127 9.27845 9.54307 8.27050 -0.005622 -0.002398 -0.003883 10.70689 9.82118 9.09450 -0.001916 0.002446 0.001778 14.68936 11.40234 4.70255 -0.001129 -0.021698 -0.036913 14.16939 11.54799 6.28090 -0.077767 0.006088 -0.015572 19.37394 12.79195 8.51267 0.003304 -0.000853 -0.001073 20.52008 12.38607 7.22990 0.019433 0.008461 -0.001018 18.61356 12.49706 4.72597 -0.007200 -0.008864 0.002778 16.60724 11.40966 8.52168 0.028381 0.018914 0.047766 15.95282 10.86601 6.96319 0.054661 -0.030309 0.028363 16.16970 12.60587 7.27279 0.013607 -0.001285 0.015291 17.97678 16.51218 6.97356 0.001068 0.000415 -0.000027 18.06108 15.61378 8.50872 0.000774 0.003076 -0.002935 17.03734 15.02034 7.18673 0.000176 0.004142 0.000890 19.53874 15.02693 4.51722 0.001503 -0.001361 -0.000771 20.86594 16.02235 7.64814 0.000144 0.005597 0.003926 19.56862 8.33129 5.19281 -0.000580 0.002073 0.006062 20.39830 8.02466 7.46610 0.000663 0.001152 0.001925 16.02257 5.76411 6.08051 -0.002178 0.000581 0.000230 17.03042 7.26123 4.39382 0.000074 -0.001031 0.002387 16.00619 8.30979 8.60647 -0.004695 -0.002701 0.005534 16.60635 5.93325 8.68836 0.003960 -0.001147 -0.001077 18.37590 8.66930 10.04117 0.001342 0.002289 -0.000923 18.98926 7.11544 10.01404 0.003651 0.001411 0.002527 19.06501 5.37150 4.36431 -0.004163 -0.000801 -0.002141 18.61265 4.39450 5.64684 -0.004418 -0.001635 -0.006408 ----------------------------------------------------------------------------------- total drift: -0.003891 -0.007986 0.003176 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4686912730 eV energy without entropy= -383.5188879568 energy(sigma->0) = -383.48542350 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.508 0.017 2.198 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.985 0.239 1.903 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.336 1.962 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.964 2.235 0.014 3.212 27 0.965 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 719.443 User time (sec): 639.643 System time (sec): 79.800 Elapsed time (sec): 721.744 Maximum memory used (kb): 1304488. Average memory used (kb): N/A Minor page faults: 395329 Major page faults: 0 Voluntary context switches: 13975