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 02:44:45 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.371 0.582 0.412- 31 1.10 32 1.10 8 1.86 7 1.87 2 0.367 0.470 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.459 0.504 0.393- 37 1.09 38 1.10 39 1.10 8 1.88 4 0.623 0.612 0.351- 53 1.11 52 1.11 13 1.87 12 1.89 5 0.588 0.517 0.504- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.632 0.717 0.506- 59 1.10 58 1.10 60 1.10 13 1.86 7 0.348 0.555 0.522- 18 1.65 17 1.66 1 1.87 2 1.87 8 0.432 0.589 0.407- 20 1.67 19 1.69 1 1.86 3 1.88 9 0.243 0.558 0.556- 43 1.49 42 1.49 18 1.63 25 1.75 10 0.201 0.471 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.224 0.412 0.515- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.579 0.551 0.389- 22 1.64 21 1.67 5 1.87 4 1.89 13 0.615 0.700 0.388- 24 1.65 23 1.69 6 1.86 4 1.87 14 0.570 0.425 0.250- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.77 16 0.637 0.321 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.362 0.612 0.598- 33 0.98 7 1.66 18 0.293 0.553 0.515- 9 1.63 7 1.65 19 0.446 0.625 0.506- 40 0.97 8 1.69 20 0.445 0.643 0.325- 41 0.97 8 1.67 21 0.532 0.597 0.384- 54 1.00 12 1.67 22 0.577 0.486 0.322- 12 1.64 14 1.65 23 0.560 0.717 0.377- 61 0.97 13 1.69 24 0.641 0.750 0.318- 62 0.97 13 1.65 25 0.223 0.479 0.590- 9 1.75 10 1.75 11 1.76 26 0.218 0.433 0.405- 48 1.02 49 1.02 11 1.72 27 0.151 0.510 0.718- 50 1.02 51 1.02 10 1.73 28 0.583 0.346 0.292- 14 1.73 16 1.76 15 1.77 29 0.678 0.367 0.266- 69 1.02 70 1.02 16 1.72 30 0.515 0.247 0.229- 72 1.02 71 1.02 15 1.72 31 0.362 0.546 0.359- 1 1.10 32 0.356 0.630 0.394- 1 1.10 33 0.391 0.630 0.588- 17 0.98 34 0.359 0.431 0.507- 2 1.10 35 0.352 0.456 0.620- 2 1.10 36 0.404 0.468 0.567- 2 1.10 37 0.495 0.512 0.391- 3 1.09 38 0.449 0.481 0.330- 3 1.10 39 0.451 0.469 0.447- 3 1.10 40 0.477 0.640 0.512- 19 0.97 41 0.476 0.643 0.306- 20 0.97 42 0.241 0.602 0.636- 9 1.49 43 0.214 0.586 0.485- 9 1.49 44 0.194 0.398 0.712- 10 1.49 45 0.233 0.500 0.764- 10 1.49 46 0.267 0.375 0.521- 11 1.49 47 0.186 0.367 0.542- 11 1.49 48 0.245 0.448 0.369- 26 1.02 49 0.190 0.456 0.383- 26 1.02 50 0.150 0.560 0.733- 27 1.02 51 0.123 0.496 0.684- 27 1.02 52 0.657 0.595 0.368- 4 1.11 53 0.620 0.612 0.278- 4 1.11 54 0.539 0.645 0.380- 21 1.00 55 0.620 0.489 0.509- 5 1.10 56 0.561 0.482 0.523- 5 1.10 57 0.588 0.557 0.554- 5 1.10 58 0.626 0.770 0.524- 6 1.10 59 0.667 0.705 0.515- 6 1.10 60 0.612 0.686 0.553- 6 1.10 61 0.548 0.763 0.373- 23 0.97 62 0.659 0.785 0.343- 24 0.97 63 0.523 0.422 0.221- 14 1.50 64 0.599 0.440 0.172- 14 1.49 65 0.559 0.239 0.377- 15 1.49 66 0.502 0.328 0.359- 15 1.49 67 0.647 0.327 0.415- 16 1.49 68 0.641 0.249 0.289- 16 1.49 69 0.692 0.407 0.297- 29 1.02 70 0.681 0.370 0.199- 29 1.02 71 0.493 0.270 0.188- 30 1.02 72 0.533 0.211 0.195- 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) 0.370731960 0.581752100 0.411599910 0.367360710 0.469588840 0.556607860 0.458645230 0.504404190 0.392642340 0.622891580 0.611823730 0.351251510 0.587852440 0.516844840 0.503952750 0.631551130 0.716886140 0.505879860 0.348318710 0.554845590 0.522002530 0.432476400 0.589115760 0.407275220 0.243111240 0.557691270 0.556140120 0.201086690 0.471200900 0.697796010 0.224055210 0.411789720 0.515191180 0.578569120 0.551199130 0.389317040 0.614754780 0.700244820 0.388306420 0.570324820 0.424794970 0.250140180 0.539072810 0.289673330 0.315746160 0.637266310 0.320612030 0.317470710 0.361619860 0.611571340 0.597981250 0.293426970 0.552839140 0.514932200 0.446067660 0.625357870 0.505535020 0.444672430 0.642714560 0.325379380 0.531873590 0.596709220 0.384367460 0.576940050 0.486286000 0.322200940 0.559898600 0.717385620 0.376799130 0.641191980 0.750092490 0.317931750 0.223459770 0.479471330 0.590284670 0.217957650 0.432758690 0.404631110 0.150630810 0.510196780 0.718109480 0.582722920 0.346262790 0.292469340 0.678295420 0.366798600 0.266246890 0.515296050 0.246529640 0.228652030 0.361633530 0.545725940 0.359026060 0.355786880 0.630462260 0.394188100 0.391476990 0.629819830 0.588057530 0.358766620 0.430965720 0.507231050 0.351622150 0.455799800 0.620278740 0.403673500 0.468341660 0.566646220 0.494689500 0.511845370 0.390531560 0.448674540 0.480804650 0.329579530 0.450920410 0.469357140 0.446895430 0.476861720 0.639503590 0.512464740 0.475554460 0.642851100 0.305917910 0.241446100 0.601830120 0.636338690 0.214258160 0.585700680 0.484522650 0.194386550 0.398169950 0.712082910 0.232618490 0.500392060 0.763788750 0.267280170 0.375210010 0.521041610 0.186433060 0.367257030 0.541795980 0.244965390 0.447674040 0.368815360 0.190001940 0.456474670 0.382678160 0.149858870 0.559843210 0.732842880 0.122628860 0.496469780 0.684386550 0.657078030 0.594898920 0.368266380 0.619574530 0.612023240 0.277622750 0.538985170 0.645408860 0.379828660 0.619599230 0.489152540 0.509426520 0.560932920 0.481999590 0.522560590 0.588109760 0.557238400 0.553850750 0.626198260 0.769642590 0.523790700 0.667082870 0.705355320 0.515024100 0.612480000 0.686181400 0.553354180 0.548215750 0.762584940 0.373456000 0.659158810 0.785417090 0.343303970 0.522694610 0.422197190 0.220816720 0.599434210 0.440036490 0.171900520 0.559055600 0.238824870 0.376882490 0.502234760 0.327661390 0.358998940 0.646603880 0.326634270 0.414954350 0.641145530 0.249155600 0.289272930 0.691759960 0.407456930 0.296563210 0.681325930 0.369666280 0.198883090 0.492950170 0.269502780 0.187919840 0.532641560 0.210957530 0.194924020 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) 0.37073196 0.58175210 0.41159991 0.36736071 0.46958884 0.55660786 0.45864523 0.50440419 0.39264234 0.62289158 0.61182373 0.35125151 0.58785244 0.51684484 0.50395275 0.63155113 0.71688614 0.50587986 0.34831871 0.55484559 0.52200253 0.43247640 0.58911576 0.40727522 0.24311124 0.55769127 0.55614012 0.20108669 0.47120090 0.69779601 0.22405521 0.41178972 0.51519118 0.57856912 0.55119913 0.38931704 0.61475478 0.70024482 0.38830642 0.57032482 0.42479497 0.25014018 0.53907281 0.28967333 0.31574616 0.63726631 0.32061203 0.31747071 0.36161986 0.61157134 0.59798125 0.29342697 0.55283914 0.51493220 0.44606766 0.62535787 0.50553502 0.44467243 0.64271456 0.32537938 0.53187359 0.59670922 0.38436746 0.57694005 0.48628600 0.32220094 0.55989860 0.71738562 0.37679913 0.64119198 0.75009249 0.31793175 0.22345977 0.47947133 0.59028467 0.21795765 0.43275869 0.40463111 0.15063081 0.51019678 0.71810948 0.58272292 0.34626279 0.29246934 0.67829542 0.36679860 0.26624689 0.51529605 0.24652964 0.22865203 0.36163353 0.54572594 0.35902606 0.35578688 0.63046226 0.39418810 0.39147699 0.62981983 0.58805753 0.35876662 0.43096572 0.50723105 0.35162215 0.45579980 0.62027874 0.40367350 0.46834166 0.56664622 0.49468950 0.51184537 0.39053156 0.44867454 0.48080465 0.32957953 0.45092041 0.46935714 0.44689543 0.47686172 0.63950359 0.51246474 0.47555446 0.64285110 0.30591791 0.24144610 0.60183012 0.63633869 0.21425816 0.58570068 0.48452265 0.19438655 0.39816995 0.71208291 0.23261849 0.50039206 0.76378875 0.26728017 0.37521001 0.52104161 0.18643306 0.36725703 0.54179598 0.24496539 0.44767404 0.36881536 0.19000194 0.45647467 0.38267816 0.14985887 0.55984321 0.73284288 0.12262886 0.49646978 0.68438655 0.65707803 0.59489892 0.36826638 0.61957453 0.61202324 0.27762275 0.53898517 0.64540886 0.37982866 0.61959923 0.48915254 0.50942652 0.56093292 0.48199959 0.52256059 0.58810976 0.55723840 0.55385075 0.62619826 0.76964259 0.52379070 0.66708287 0.70535532 0.51502410 0.61248000 0.68618140 0.55335418 0.54821575 0.76258494 0.37345600 0.65915881 0.78541709 0.34330397 0.52269461 0.42219719 0.22081672 0.59943421 0.44003649 0.17190052 0.55905560 0.23882487 0.37688249 0.50223476 0.32766139 0.35899894 0.64660388 0.32663427 0.41495435 0.64114553 0.24915560 0.28927293 0.69175996 0.40745693 0.29656321 0.68132593 0.36966628 0.19888309 0.49295017 0.26950278 0.18791984 0.53264156 0.21095753 0.19492402 position of ions in cartesian coordinates (Angst): 11.12195880 11.63504200 6.17399865 11.02082130 9.39177680 8.34911790 13.75935690 10.08808380 5.88963510 18.68674740 12.23647460 5.26877265 17.63557320 10.33689680 7.55929125 18.94653390 14.33772280 7.58819790 10.44956130 11.09691180 7.83003795 12.97429200 11.78231520 6.10912830 7.29333720 11.15382540 8.34210180 6.03260070 9.42401800 10.46694015 6.72165630 8.23579440 7.72786770 17.35707360 11.02398260 5.83975560 18.44264340 14.00489640 5.82459630 17.10974460 8.49589940 3.75210270 16.17218430 5.79346660 4.73619240 19.11798930 6.41224060 4.76206065 10.84859580 12.23142680 8.96971875 8.80280910 11.05678280 7.72398300 13.38202980 12.50715740 7.58302530 13.34017290 12.85429120 4.88069070 15.95620770 11.93418440 5.76551190 17.30820150 9.72572000 4.83301410 16.79695800 14.34771240 5.65198695 19.23575940 15.00184980 4.76897625 6.70379310 9.58942660 8.85427005 6.53872950 8.65517380 6.06946665 4.51892430 10.20393560 10.77164220 17.48168760 6.92525580 4.38704010 20.34886260 7.33597200 3.99370335 15.45888150 4.93059280 3.42978045 10.84900590 10.91451880 5.38539090 10.67360640 12.60924520 5.91282150 11.74430970 12.59639660 8.82086295 10.76299860 8.61931440 7.60846575 10.54866450 9.11599600 9.30418110 12.11020500 9.36683320 8.49969330 14.84068500 10.23690740 5.85797340 13.46023620 9.61609300 4.94369295 13.52761230 9.38714280 6.70343145 14.30585160 12.79007180 7.68697110 14.26663380 12.85702200 4.58876865 7.24338300 12.03660240 9.54508035 6.42774480 11.71401360 7.26783975 5.83159650 7.96339900 10.68124365 6.97855470 10.00784120 11.45683125 8.01840510 7.50420020 7.81562415 5.59299180 7.34514060 8.12693970 7.34896170 8.95348080 5.53223040 5.70005820 9.12949340 5.74017240 4.49576610 11.19686420 10.99264320 3.67886580 9.92939560 10.26579825 19.71234090 11.89797840 5.52399570 18.58723590 12.24046480 4.16434125 16.16955510 12.90817720 5.69742990 18.58797690 9.78305080 7.64139780 16.82798760 9.63999180 7.83840885 17.64329280 11.14476800 8.30776125 18.78594780 15.39285180 7.85686050 20.01248610 14.10710640 7.72536150 18.37440000 13.72362800 8.30031270 16.44647250 15.25169880 5.60184000 19.77476430 15.70834180 5.14955955 15.68083830 8.44394380 3.31225080 17.98302630 8.80072980 2.57850780 16.77166800 4.77649740 5.65323735 15.06704280 6.55322780 5.38498410 19.39811640 6.53268540 6.22431525 19.23436590 4.98311200 4.33909395 20.75279880 8.14913860 4.44844815 20.43977790 7.39332560 2.98324635 14.78850510 5.39005560 2.81879760 15.97924680 4.21915060 2.92386030 -------------------------------------------------------------------------------------------------------- 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 1508448. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2380 Maximum index for augmentation-charges 4254 (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 : 306 total energy-change (2. order) : 0.1629720E+04 (-0.4226481E+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 = 16639.27160701 -Hartree energ DENC = -22156.06078632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39207259 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01584253 eigenvalues EBANDS = -923.74872986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1629.71995813 eV energy without entropy = 1629.70411560 energy(sigma->0) = 1629.71467729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1324410E+04 (-0.1245694E+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 = 16639.27160701 -Hartree energ DENC = -22156.06078632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39207259 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01428512 eigenvalues EBANDS = -2248.12843807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 305.31012227 eV energy without entropy = 305.32440739 energy(sigma->0) = 305.31488398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6591346E+03 (-0.6538416E+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 = 16639.27160701 -Hartree energ DENC = -22156.06078632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39207259 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02548444 eigenvalues EBANDS = -2907.30284297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.82451306 eV energy without entropy = -353.84999751 energy(sigma->0) = -353.83300788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7879596E+02 (-0.7848963E+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 = 16639.27160701 -Hartree energ DENC = -22156.06078632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39207259 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03445505 eigenvalues EBANDS = -2986.10777104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.62047053 eV energy without entropy = -432.65492558 energy(sigma->0) = -432.63195555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1801146E+01 (-0.1797725E+01) number of electron 183.9999979 magnetization augmentation part 8.2861125 magnetization Broyden mixing: rms(total) = 0.42490E+01 rms(broyden)= 0.42465E+01 rms(prec ) = 0.44083E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22156.06078632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39207259 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03484059 eigenvalues EBANDS = -2987.90930275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.42161670 eV energy without entropy = -434.45645729 energy(sigma->0) = -434.43323023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4566774E+02 (-0.1473410E+02) number of electron 183.9999984 magnetization augmentation part 6.4120758 magnetization Broyden mixing: rms(total) = 0.20731E+01 rms(broyden)= 0.20723E+01 rms(prec ) = 0.21110E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 1.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22579.70867080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.55409334 PAW double counting = 10106.56098260 -9961.05852859 entropy T*S EENTRO = 0.04297003 eigenvalues EBANDS = -2538.65803271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.75387351 eV energy without entropy = -388.79684355 energy(sigma->0) = -388.76819686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3480773E+01 (-0.1249747E+01) number of electron 183.9999986 magnetization augmentation part 6.1148237 magnetization Broyden mixing: rms(total) = 0.10345E+01 rms(broyden)= 0.10343E+01 rms(prec ) = 0.10600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22721.07288107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.75930661 PAW double counting = 15010.96881784 -14866.21687864 entropy T*S EENTRO = 0.04986009 eigenvalues EBANDS = -2401.27463822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.27310078 eV energy without entropy = -385.32296087 energy(sigma->0) = -385.28972081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1412876E+01 (-0.2935967E+00) number of electron 183.9999985 magnetization augmentation part 6.2102969 magnetization Broyden mixing: rms(total) = 0.42791E+00 rms(broyden)= 0.42786E+00 rms(prec ) = 0.44681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.2702 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22792.38470256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.67884134 PAW double counting = 17195.71989803 -17051.18679516 entropy T*S EENTRO = 0.01889818 eigenvalues EBANDS = -2332.21967739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.86022495 eV energy without entropy = -383.87912313 energy(sigma->0) = -383.86652435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5804554E+00 (-0.6711340E-01) number of electron 183.9999985 magnetization augmentation part 6.1809937 magnetization Broyden mixing: rms(total) = 0.96608E-01 rms(broyden)= 0.96524E-01 rms(prec ) = 0.11696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 2.2843 1.0180 1.0180 1.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22874.90608857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84499897 PAW double counting = 18866.19887039 -18721.97693387 entropy T*S EENTRO = 0.02762358 eigenvalues EBANDS = -2252.98155264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27976954 eV energy without entropy = -383.30739312 energy(sigma->0) = -383.28897740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5443049E-01 (-0.1863103E-01) number of electron 183.9999985 magnetization augmentation part 6.1693558 magnetization Broyden mixing: rms(total) = 0.85973E-01 rms(broyden)= 0.85812E-01 rms(prec ) = 0.10188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 2.2813 1.2784 0.9742 0.9742 0.6217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22896.80499857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41692749 PAW double counting = 18935.33837716 -18791.07127206 entropy T*S EENTRO = 0.02792212 eigenvalues EBANDS = -2231.64560779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22533905 eV energy without entropy = -383.25326116 energy(sigma->0) = -383.23464642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1714924E-01 (-0.1151770E-01) number of electron 183.9999985 magnetization augmentation part 6.1679022 magnetization Broyden mixing: rms(total) = 0.60106E-01 rms(broyden)= 0.59952E-01 rms(prec ) = 0.76362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 2.1381 1.7828 1.1236 1.1236 0.8718 0.4592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22904.26064467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54933876 PAW double counting = 18938.86542459 -18794.56829702 entropy T*S EENTRO = 0.02739352 eigenvalues EBANDS = -2224.33471760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20818980 eV energy without entropy = -383.23558333 energy(sigma->0) = -383.21732098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2803684E-01 (-0.2014794E-02) number of electron 183.9999985 magnetization augmentation part 6.1705980 magnetization Broyden mixing: rms(total) = 0.33606E-01 rms(broyden)= 0.33596E-01 rms(prec ) = 0.49064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.5503 2.5503 1.0801 1.0801 0.9218 0.8241 0.5110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22922.85899983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84580792 PAW double counting = 18919.84005188 -18775.47163417 entropy T*S EENTRO = 0.02658054 eigenvalues EBANDS = -2206.07527190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18015296 eV energy without entropy = -383.20673350 energy(sigma->0) = -383.18901314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1693625E-01 (-0.2738447E-02) number of electron 183.9999985 magnetization augmentation part 6.1667323 magnetization Broyden mixing: rms(total) = 0.23624E-01 rms(broyden)= 0.23551E-01 rms(prec ) = 0.33396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 2.6550 2.6550 1.1583 1.1583 1.0380 1.0380 0.7386 0.5452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22945.54145500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23996875 PAW double counting = 18909.32168218 -18764.90628008 entropy T*S EENTRO = 0.02548507 eigenvalues EBANDS = -2183.81593025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16321672 eV energy without entropy = -383.18870179 energy(sigma->0) = -383.17171174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7594782E-02 (-0.2568889E-02) number of electron 183.9999985 magnetization augmentation part 6.1608266 magnetization Broyden mixing: rms(total) = 0.19879E-01 rms(broyden)= 0.19829E-01 rms(prec ) = 0.26018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 3.3087 2.5129 1.2329 1.2329 1.0097 1.0097 0.9256 0.6568 0.5775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22958.23321475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39145890 PAW double counting = 18886.64110248 -18742.22242027 entropy T*S EENTRO = 0.02687658 eigenvalues EBANDS = -2171.28792704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17081150 eV energy without entropy = -383.19768808 energy(sigma->0) = -383.17977036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4956916E-02 (-0.5852563E-03) number of electron 183.9999985 magnetization augmentation part 6.1621195 magnetization Broyden mixing: rms(total) = 0.13767E-01 rms(broyden)= 0.13761E-01 rms(prec ) = 0.18272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 3.5578 2.4494 1.7463 0.9910 0.9910 1.1480 1.1480 0.9450 0.6656 0.5679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22966.06393752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46098334 PAW double counting = 18870.43528330 -18725.99989357 entropy T*S EENTRO = 0.02646706 eigenvalues EBANDS = -2163.54798364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17576842 eV energy without entropy = -383.20223548 energy(sigma->0) = -383.18459077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1114364E-01 (-0.3398233E-03) number of electron 183.9999985 magnetization augmentation part 6.1614868 magnetization Broyden mixing: rms(total) = 0.68968E-02 rms(broyden)= 0.68792E-02 rms(prec ) = 0.10450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5718 4.9792 2.4592 2.4592 1.0072 1.0072 1.0702 1.0702 1.0689 0.8052 0.8052 0.5582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22973.02395173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51829635 PAW double counting = 18867.36406741 -18722.93065620 entropy T*S EENTRO = 0.02614874 eigenvalues EBANDS = -2156.65412923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18691206 eV energy without entropy = -383.21306080 energy(sigma->0) = -383.19562831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1126276E-01 (-0.2577518E-03) number of electron 183.9999985 magnetization augmentation part 6.1624748 magnetization Broyden mixing: rms(total) = 0.75086E-02 rms(broyden)= 0.74993E-02 rms(prec ) = 0.88448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6316 5.5929 2.7403 2.4568 1.0721 1.0721 1.1984 1.1984 1.0082 1.0082 0.9854 0.6820 0.5644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22979.45619478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53478034 PAW double counting = 18856.94585861 -18712.50491382 entropy T*S EENTRO = 0.02594760 eigenvalues EBANDS = -2150.25696538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19817482 eV energy without entropy = -383.22412242 energy(sigma->0) = -383.20682402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8084455E-02 (-0.1913786E-03) number of electron 183.9999985 magnetization augmentation part 6.1621950 magnetization Broyden mixing: rms(total) = 0.40704E-02 rms(broyden)= 0.40527E-02 rms(prec ) = 0.49521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5947 5.8826 2.7828 2.4092 1.0509 1.0509 1.2663 1.2663 1.0110 1.0110 1.0705 0.5634 0.6830 0.6830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22981.36011357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53164219 PAW double counting = 18858.60402864 -18714.16294975 entropy T*S EENTRO = 0.02622042 eigenvalues EBANDS = -2148.35839981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20625927 eV energy without entropy = -383.23247969 energy(sigma->0) = -383.21499941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3998936E-02 (-0.3666646E-04) number of electron 183.9999985 magnetization augmentation part 6.1617332 magnetization Broyden mixing: rms(total) = 0.33224E-02 rms(broyden)= 0.33211E-02 rms(prec ) = 0.40163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6642 6.5454 3.0438 2.3681 1.8327 1.0240 1.0240 1.2367 1.2367 1.0023 1.0023 0.5644 0.6811 0.8686 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22981.82927956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52604375 PAW double counting = 18861.22063441 -18716.77900320 entropy T*S EENTRO = 0.02614622 eigenvalues EBANDS = -2147.88811243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21025821 eV energy without entropy = -383.23640443 energy(sigma->0) = -383.21897361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4756582E-02 (-0.2609882E-04) number of electron 183.9999985 magnetization augmentation part 6.1618738 magnetization Broyden mixing: rms(total) = 0.15151E-02 rms(broyden)= 0.15146E-02 rms(prec ) = 0.20846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7460 7.2601 3.5759 2.3970 2.3970 1.0538 1.0538 1.1845 1.1221 1.1221 1.0357 1.0357 0.5645 0.6777 0.8553 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22982.40298769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51618939 PAW double counting = 18865.36997203 -18720.92718041 entropy T*S EENTRO = 0.02610141 eigenvalues EBANDS = -2147.31042212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21501479 eV energy without entropy = -383.24111620 energy(sigma->0) = -383.22371526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3471623E-02 (-0.2598526E-04) number of electron 183.9999985 magnetization augmentation part 6.1618464 magnetization Broyden mixing: rms(total) = 0.12179E-02 rms(broyden)= 0.12168E-02 rms(prec ) = 0.14738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7574 7.5825 3.9041 2.4673 2.4673 1.0401 1.0401 1.2040 1.2040 1.1710 0.9998 0.9998 0.5643 0.9559 0.9559 0.6849 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22982.71015469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51056508 PAW double counting = 18868.32971918 -18723.88663121 entropy T*S EENTRO = 0.02603247 eigenvalues EBANDS = -2147.00132985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21848641 eV energy without entropy = -383.24451888 energy(sigma->0) = -383.22716390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1128004E-02 (-0.5211145E-05) number of electron 183.9999985 magnetization augmentation part 6.1617193 magnetization Broyden mixing: rms(total) = 0.70587E-03 rms(broyden)= 0.70555E-03 rms(prec ) = 0.90147E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7800 7.8638 4.3179 2.5436 2.5436 1.0479 1.0479 1.4596 1.2643 1.2643 1.0235 1.0235 0.9662 0.9662 0.5644 0.6812 0.8413 0.8413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22982.76587275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50917159 PAW double counting = 18867.78029562 -18723.33725353 entropy T*S EENTRO = 0.02602332 eigenvalues EBANDS = -2146.94529128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21961442 eV energy without entropy = -383.24563773 energy(sigma->0) = -383.22828886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.6398791E-03 (-0.2712944E-05) number of electron 183.9999985 magnetization augmentation part 6.1616976 magnetization Broyden mixing: rms(total) = 0.47852E-03 rms(broyden)= 0.47784E-03 rms(prec ) = 0.61803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8096 8.1956 4.6857 2.5791 2.5791 1.8527 1.0439 1.0439 1.2532 1.2532 1.0160 1.0160 1.0396 1.0396 0.5644 0.6807 0.9720 0.8790 0.8790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22982.76957507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50798284 PAW double counting = 18867.06957380 -18722.62654346 entropy T*S EENTRO = 0.02600223 eigenvalues EBANDS = -2146.94100725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22025430 eV energy without entropy = -383.24625653 energy(sigma->0) = -383.22892171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3778027E-03 (-0.1168574E-05) number of electron 183.9999985 magnetization augmentation part 6.1616784 magnetization Broyden mixing: rms(total) = 0.31764E-03 rms(broyden)= 0.31750E-03 rms(prec ) = 0.41026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8481 8.3148 5.2016 2.8868 2.5667 1.9676 1.6817 1.0488 1.0488 1.1893 1.1893 1.0108 1.0108 1.0372 1.0372 0.5644 0.6814 0.9735 0.8513 0.8513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22982.78904509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50805401 PAW double counting = 18866.47572262 -18722.03283943 entropy T*S EENTRO = 0.02599569 eigenvalues EBANDS = -2146.92183251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22063210 eV energy without entropy = -383.24662779 energy(sigma->0) = -383.22929733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2450105E-03 (-0.1137338E-05) number of electron 183.9999985 magnetization augmentation part 6.1616940 magnetization Broyden mixing: rms(total) = 0.20494E-03 rms(broyden)= 0.20469E-03 rms(prec ) = 0.25609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8739 8.5471 5.5501 3.0944 2.5168 2.0852 2.0852 1.0427 1.0427 1.0898 1.0898 1.1848 1.1848 1.0406 1.0406 0.5644 0.6806 0.9478 0.9478 0.8713 0.8713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22982.78029841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50790549 PAW double counting = 18866.05771220 -18721.61479150 entropy T*S EENTRO = 0.02597538 eigenvalues EBANDS = -2146.93069288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22087711 eV energy without entropy = -383.24685249 energy(sigma->0) = -383.22953557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8325902E-04 (-0.4192002E-06) number of electron 183.9999985 magnetization augmentation part 6.1617321 magnetization Broyden mixing: rms(total) = 0.21942E-03 rms(broyden)= 0.21933E-03 rms(prec ) = 0.24518E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8870 8.6171 5.9222 3.4258 2.3825 2.3825 1.7369 1.7369 1.0528 1.0528 1.2028 1.2028 1.0811 1.0811 1.0184 1.0184 0.5644 0.6807 0.9114 0.9114 0.8228 0.8228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22982.77790510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50760078 PAW double counting = 18866.03045483 -18721.58744606 entropy T*S EENTRO = 0.02597034 eigenvalues EBANDS = -2146.93294777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22096037 eV energy without entropy = -383.24693071 energy(sigma->0) = -383.22961715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4637061E-04 (-0.2282000E-06) number of electron 183.9999985 magnetization augmentation part 6.1617309 magnetization Broyden mixing: rms(total) = 0.12408E-03 rms(broyden)= 0.12380E-03 rms(prec ) = 0.14049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8831 8.6148 6.1939 3.5662 2.3091 2.3091 2.1697 1.6692 1.0498 1.0498 1.2042 1.2042 1.0173 1.0173 1.0625 1.0625 0.5644 1.1326 0.6809 0.9196 0.9196 0.8555 0.8555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22982.77861194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50786074 PAW double counting = 18866.12167048 -18721.67870339 entropy T*S EENTRO = 0.02597119 eigenvalues EBANDS = -2146.93250643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22100674 eV energy without entropy = -383.24697793 energy(sigma->0) = -383.22966380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1727010E-04 (-0.1502550E-06) number of electron 183.9999985 magnetization augmentation part 6.1617040 magnetization Broyden mixing: rms(total) = 0.15093E-03 rms(broyden)= 0.15082E-03 rms(prec ) = 0.16235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8657 8.6218 6.3679 3.7711 2.3742 2.3742 1.9853 1.7680 1.3050 1.3050 1.0542 1.0542 1.0881 0.9872 0.9872 1.0002 1.0002 1.0586 1.0586 0.5644 0.6808 0.8597 0.8226 0.8226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22982.78248012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50809487 PAW double counting = 18866.19396012 -18721.75106911 entropy T*S EENTRO = 0.02597156 eigenvalues EBANDS = -2146.92881394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22102401 eV energy without entropy = -383.24699557 energy(sigma->0) = -383.22968120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.9809126E-05 (-0.5330066E-07) number of electron 183.9999985 magnetization augmentation part 6.1617040 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16639.27160701 -Hartree energ DENC = -22982.78160197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50810254 PAW double counting = 18866.21169638 -18721.76881412 entropy T*S EENTRO = 0.02596912 eigenvalues EBANDS = -2146.92969838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22103382 eV energy without entropy = -383.24700294 energy(sigma->0) = -383.22969019 -------------------------------------------------------------------------------------------------------- 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 -57.0506 2 -57.1712 3 -57.1890 4 -58.1444 5 -57.9555 6 -58.4561 7 -92.7640 8 -92.8939 9 -92.9649 10 -92.7552 11 -92.7215 12 -93.7003 13 -94.1001 14 -93.5487 15 -93.1955 16 -93.2735 17 -79.1149 18 -79.5543 19 -79.8122 20 -79.4906 21 -79.9665 22 -80.2503 23 -81.1985 24 -80.7115 25 -71.8661 26 -72.0857 27 -72.2425 28 -72.3379 29 -72.7788 30 -72.6094 31 -41.2134 32 -41.0975 33 -43.2180 34 -40.9860 35 -40.9526 36 -41.0223 37 -41.0647 38 -41.0849 39 -41.0836 40 -44.1534 41 -43.8327 42 -39.7673 43 -39.6751 44 -39.8001 45 -39.7900 46 -39.7050 47 -39.7432 48 -42.8112 49 -42.8221 50 -42.9471 51 -42.9567 52 -42.1535 53 -42.1246 54 -43.7663 55 -41.7094 56 -41.6559 57 -41.7572 58 -42.2767 59 -42.2543 60 -42.2340 61 -45.4638 62 -45.1551 63 -40.2458 64 -40.2031 65 -40.2383 66 -40.2041 67 -40.2047 68 -40.2095 69 -43.5102 70 -43.4730 71 -43.2998 72 -43.3262 E-fermi : -5.0941 XC(G=0): -1.0258 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.7258 2.00000 2 -25.0602 2.00000 3 -24.5531 2.00000 4 -24.3008 2.00000 5 -24.0670 2.00000 6 -23.8614 2.00000 7 -23.7158 2.00000 8 -23.3335 2.00000 9 -20.9491 2.00000 10 -20.7316 2.00000 11 -20.4191 2.00000 12 -20.2417 2.00000 13 -19.9557 2.00000 14 -19.4367 2.00000 15 -17.7338 2.00000 16 -17.1945 2.00000 17 -16.7978 2.00000 18 -16.7210 2.00000 19 -16.2026 2.00000 20 -15.8818 2.00000 21 -14.4380 2.00000 22 -13.9571 2.00000 23 -13.3716 2.00000 24 -13.2969 2.00000 25 -13.1395 2.00000 26 -12.7372 2.00000 27 -12.6840 2.00000 28 -12.6606 2.00000 29 -12.2071 2.00000 30 -12.0589 2.00000 31 -11.9146 2.00000 32 -11.7339 2.00000 33 -11.7220 2.00000 34 -11.4090 2.00000 35 -11.3189 2.00000 36 -11.2167 2.00000 37 -11.0938 2.00000 38 -10.6923 2.00000 39 -10.5439 2.00000 40 -10.3414 2.00000 41 -10.2983 2.00000 42 -10.2385 2.00000 43 -9.9894 2.00000 44 -9.9050 2.00000 45 -9.7970 2.00000 46 -9.6886 2.00000 47 -9.6596 2.00000 48 -9.5611 2.00000 49 -9.5233 2.00000 50 -9.4815 2.00000 51 -9.3181 2.00000 52 -9.2468 2.00000 53 -9.0972 2.00000 54 -9.0427 2.00000 55 -8.9156 2.00000 56 -8.9044 2.00000 57 -8.8625 2.00000 58 -8.7948 2.00000 59 -8.6466 2.00000 60 -8.5796 2.00000 61 -8.5268 2.00000 62 -8.4383 2.00000 63 -8.4048 2.00000 64 -8.3668 2.00000 65 -8.3394 2.00000 66 -8.1207 2.00000 67 -7.9286 2.00000 68 -7.9002 2.00000 69 -7.7434 2.00000 70 -7.6970 2.00000 71 -7.6180 2.00000 72 -7.5861 2.00000 73 -7.3612 2.00000 74 -7.3350 2.00000 75 -7.2895 2.00000 76 -7.2622 2.00000 77 -7.1975 2.00000 78 -7.0831 2.00000 79 -7.0700 2.00000 80 -6.8529 2.00000 81 -6.6393 2.00000 82 -6.4930 2.00000 83 -6.4699 2.00000 84 -6.3992 2.00000 85 -6.3848 2.00000 86 -6.1996 2.00000 87 -5.9909 2.00000 88 -5.9066 2.00000 89 -5.7210 2.00009 90 -5.6136 2.00148 91 -5.3136 2.06501 92 -5.2382 1.93342 93 -1.1762 -0.00000 94 -0.7019 -0.00000 95 -0.4771 -0.00000 96 -0.4292 -0.00000 97 -0.2939 -0.00000 98 -0.2354 -0.00000 99 -0.0774 -0.00000 100 0.0243 -0.00000 101 0.0519 -0.00000 102 0.0745 -0.00000 103 0.1331 -0.00000 104 0.2527 0.00000 105 0.3011 0.00000 106 0.3376 0.00000 107 0.3905 0.00000 108 0.4604 0.00000 109 0.5002 0.00000 110 0.5329 0.00000 111 0.5607 0.00000 112 0.6169 0.00000 113 0.6334 0.00000 114 0.6998 0.00000 115 0.7055 0.00000 116 0.7303 0.00000 117 0.7573 0.00000 118 0.8130 0.00000 119 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-0.026 -0.013 -3.114 1.349 -0.031 0.136 0.067 -0.003 0.015 0.007 0.042 -0.031 1.596 -0.004 -0.001 0.140 0.004 -0.003 -0.168 0.136 -0.004 1.601 -0.014 0.004 0.130 0.003 -0.085 0.067 -0.001 -0.014 1.607 -0.003 0.003 0.125 0.005 -0.003 0.140 0.004 -0.003 0.012 0.001 -0.001 -0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000 -0.013 0.007 -0.003 0.003 0.125 -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 4424.70237 6088.33812 6126.21882 1469.10103 989.11898 -2213.74228 Hartree 6179.49142 8133.48808 8669.79099 1209.19984 819.28446 -2027.81384 E(xc) -723.11909 -723.81512 -725.22671 0.79232 0.40513 -0.22907 Local -12539.02049-16198.47215-16831.61065 -2650.50597 -1780.78717 4245.01309 n-local -67.07540 -62.01287 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8.61931 7.60847 -0.017438 0.012562 0.002385 10.54866 9.11600 9.30418 -0.017132 -0.005480 0.003919 12.11020 9.36683 8.49969 -0.002026 0.009975 0.020653 14.84068 10.23691 5.85797 -0.167784 -0.285441 -0.012787 13.46024 9.61609 4.94369 -0.101650 0.022020 -0.060568 13.52761 9.38714 6.70343 -0.115097 0.057152 0.027269 14.30585 12.79007 7.68697 -0.028639 -0.114603 -0.067272 14.26663 12.85702 4.58877 -0.005189 -0.159933 0.021300 7.24338 12.03660 9.54508 -0.000475 0.033350 0.019943 6.42774 11.71401 7.26784 -0.018746 0.029186 -0.025763 5.83160 7.96340 10.68124 0.007597 -0.021226 0.007493 6.97855 10.00784 11.45683 0.015786 0.007647 0.015773 8.01841 7.50420 7.81562 0.021133 -0.017115 -0.002988 5.59299 7.34514 8.12694 -0.006498 -0.009829 0.006548 7.34896 8.95348 5.53223 0.004273 0.007881 0.007079 5.70006 9.12949 5.74017 0.036430 -0.016572 0.019553 4.49577 11.19686 10.99264 0.009437 0.000904 -0.002780 3.67887 9.92940 10.26580 0.029634 0.004359 0.011725 19.71234 11.89798 5.52400 -0.239857 0.120962 -0.097910 18.58724 12.24046 4.16434 0.182978 0.037168 0.091830 16.16956 12.90818 5.69743 -0.251295 -0.103266 -0.006782 18.58798 9.78305 7.64140 -0.102798 0.098176 -0.072176 16.82799 9.63999 7.83841 0.018706 0.052693 -0.051169 17.64329 11.14477 8.30776 0.030606 -0.022220 0.024633 18.78595 15.39285 7.85686 0.010936 0.016735 0.024913 20.01249 14.10711 7.72536 0.057728 0.007253 0.080555 18.37440 13.72363 8.30031 0.007101 0.002944 -0.034416 16.44647 15.25170 5.60184 0.127415 -0.068530 -0.012561 19.77476 15.70834 5.14956 0.106053 0.148901 -0.013092 15.68084 8.44394 3.31225 0.038250 0.042305 0.058946 17.98303 8.80073 2.57851 -0.016850 0.017249 0.066422 16.77167 4.77650 5.65324 -0.010229 0.023740 -0.021312 15.06704 6.55323 5.38498 0.006489 -0.007447 -0.014027 19.39812 6.53269 6.22432 0.000594 0.003469 0.002610 19.23437 4.98311 4.33909 -0.016749 0.027154 -0.001965 20.75280 8.14914 4.44845 0.008457 0.000051 0.002493 20.43978 7.39333 2.98325 -0.001017 0.003120 -0.004850 14.78851 5.39006 2.81880 -0.026440 0.008779 -0.014331 15.97925 4.21915 2.92386 0.022520 -0.031576 -0.016827 ----------------------------------------------------------------------------------- total drift: 0.007208 -0.056953 -0.005790 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2210338185 eV energy without entropy= -383.2470029387 energy(sigma->0) = -383.22969019 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.499 0.013 2.184 2 0.672 1.504 0.017 2.194 3 0.673 1.509 0.017 2.200 4 0.669 1.485 0.013 2.168 5 0.671 1.500 0.017 2.188 6 0.672 1.508 0.017 2.197 7 0.667 0.962 0.335 1.964 8 0.672 0.949 0.308 1.928 9 0.674 0.967 0.276 1.916 10 0.679 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.663 0.951 0.331 1.944 13 0.674 0.959 0.316 1.948 14 0.670 0.958 0.272 1.900 15 0.678 0.980 0.235 1.893 16 0.679 0.979 0.238 1.896 17 1.245 2.947 0.011 4.202 18 1.233 2.981 0.004 4.219 19 1.243 2.943 0.010 4.196 20 1.246 2.941 0.011 4.197 21 1.247 2.950 0.010 4.207 22 1.230 2.983 0.004 4.216 23 1.235 2.971 0.009 4.215 24 1.246 2.948 0.011 4.205 25 0.975 2.189 0.006 3.170 26 0.961 2.239 0.014 3.215 27 0.964 2.232 0.014 3.209 28 0.974 2.193 0.006 3.173 29 0.959 2.243 0.013 3.216 30 0.963 2.237 0.014 3.214 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.164 0.002 0.000 0.166 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.154 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.153 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.158 0.002 0.000 0.160 53 0.157 0.002 0.000 0.160 54 0.142 0.006 0.000 0.149 55 0.161 0.002 0.000 0.163 56 0.160 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.152 0.006 0.000 0.158 62 0.155 0.006 0.000 0.162 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 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 0.152 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 33.07 55.78 3.02 91.87 total amount of memory used by VASP MPI-rank0 1508448. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 312.224 User time (sec): 307.661 System time (sec): 4.563 Elapsed time (sec): 312.340 Maximum memory used (kb): 2883660. Average memory used (kb): N/A Minor page faults: 237858 Major page faults: 0 Voluntary context switches: 3574