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 03:00:24 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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 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) 0.202512990 0.529201490 0.305641860 0.254473780 0.399006010 0.256833050 0.124265720 0.457969370 0.206920120 0.657679200 0.636670260 0.507016530 0.561075570 0.578923310 0.508207760 0.607737780 0.773762660 0.506883120 0.256433250 0.492186390 0.263821570 0.155816290 0.537664550 0.224662320 0.347910390 0.541372720 0.339882890 0.437099600 0.476929990 0.340713710 0.362282610 0.424293920 0.464300300 0.618195190 0.572810120 0.459135590 0.655309200 0.723297920 0.462124210 0.648529810 0.420209110 0.455538490 0.583604630 0.318817490 0.385102170 0.578502460 0.364652370 0.580112060 0.269027250 0.525304920 0.166024420 0.296445490 0.512387540 0.334724990 0.180314610 0.563432390 0.130340100 0.120490710 0.598807290 0.251664800 0.615957210 0.581061630 0.349478390 0.637949740 0.498077040 0.483457940 0.651149350 0.712492870 0.351647920 0.702906630 0.764734670 0.477789460 0.382669950 0.478517050 0.381566150 0.333127710 0.462069470 0.549712520 0.459092720 0.556642750 0.346918210 0.603172400 0.368019600 0.473609170 0.613683560 0.383425860 0.667077580 0.618633880 0.256110470 0.347807460 0.190890360 0.500580920 0.364108320 0.210360260 0.580040930 0.329793320 0.243508940 0.545432060 0.135257440 0.249316930 0.376004740 0.322665060 0.286192640 0.379968860 0.230072870 0.227694420 0.381921540 0.212141240 0.097750470 0.464175810 0.156865650 0.108729980 0.440242440 0.269110190 0.146667190 0.418155170 0.183308720 0.161820310 0.586608440 0.087196310 0.092093830 0.586433920 0.277680310 0.364306400 0.561401390 0.250009940 0.346765620 0.600242030 0.400949300 0.461086140 0.424469810 0.393256400 0.439189210 0.459604360 0.243919260 0.330799760 0.375138510 0.424038290 0.401744040 0.390028340 0.503600590 0.301510390 0.478553110 0.538771380 0.349116060 0.492493440 0.593708430 0.481935610 0.571589390 0.300878410 0.464938970 0.578830440 0.406824990 0.653571640 0.638196610 0.580101170 0.691752620 0.617916860 0.494549150 0.628221600 0.623437500 0.327614870 0.561200990 0.568998820 0.580365880 0.538993670 0.541980440 0.476424740 0.546629490 0.628876380 0.497334750 0.606983550 0.824186690 0.477492190 0.609802750 0.779274830 0.579826070 0.575671360 0.749600970 0.491713880 0.659084880 0.749938030 0.313708400 0.703281830 0.799722180 0.522481240 0.660046900 0.415122370 0.358783200 0.687704560 0.399778180 0.510337680 0.541825710 0.286809850 0.417962880 0.575446470 0.361640670 0.305513520 0.541280030 0.414010620 0.586313150 0.561321480 0.295209850 0.591783020 0.620273360 0.432030070 0.681951960 0.640720910 0.354362250 0.680179210 0.643231370 0.267155400 0.303506990 0.628165520 0.218287510 0.388992860 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) 0.20251299 0.52920149 0.30564186 0.25447378 0.39900601 0.25683305 0.12426572 0.45796937 0.20692012 0.65767920 0.63667026 0.50701653 0.56107557 0.57892331 0.50820776 0.60773778 0.77376266 0.50688312 0.25643325 0.49218639 0.26382157 0.15581629 0.53766455 0.22466232 0.34791039 0.54137272 0.33988289 0.43709960 0.47692999 0.34071371 0.36228261 0.42429392 0.46430030 0.61819519 0.57281012 0.45913559 0.65530920 0.72329792 0.46212421 0.64852981 0.42020911 0.45553849 0.58360463 0.31881749 0.38510217 0.57850246 0.36465237 0.58011206 0.26902725 0.52530492 0.16602442 0.29644549 0.51238754 0.33472499 0.18031461 0.56343239 0.13034010 0.12049071 0.59880729 0.25166480 0.61595721 0.58106163 0.34947839 0.63794974 0.49807704 0.48345794 0.65114935 0.71249287 0.35164792 0.70290663 0.76473467 0.47778946 0.38266995 0.47851705 0.38156615 0.33312771 0.46206947 0.54971252 0.45909272 0.55664275 0.34691821 0.60317240 0.36801960 0.47360917 0.61368356 0.38342586 0.66707758 0.61863388 0.25611047 0.34780746 0.19089036 0.50058092 0.36410832 0.21036026 0.58004093 0.32979332 0.24350894 0.54543206 0.13525744 0.24931693 0.37600474 0.32266506 0.28619264 0.37996886 0.23007287 0.22769442 0.38192154 0.21214124 0.09775047 0.46417581 0.15686565 0.10872998 0.44024244 0.26911019 0.14666719 0.41815517 0.18330872 0.16182031 0.58660844 0.08719631 0.09209383 0.58643392 0.27768031 0.36430640 0.56140139 0.25000994 0.34676562 0.60024203 0.40094930 0.46108614 0.42446981 0.39325640 0.43918921 0.45960436 0.24391926 0.33079976 0.37513851 0.42403829 0.40174404 0.39002834 0.50360059 0.30151039 0.47855311 0.53877138 0.34911606 0.49249344 0.59370843 0.48193561 0.57158939 0.30087841 0.46493897 0.57883044 0.40682499 0.65357164 0.63819661 0.58010117 0.69175262 0.61791686 0.49454915 0.62822160 0.62343750 0.32761487 0.56120099 0.56899882 0.58036588 0.53899367 0.54198044 0.47642474 0.54662949 0.62887638 0.49733475 0.60698355 0.82418669 0.47749219 0.60980275 0.77927483 0.57982607 0.57567136 0.74960097 0.49171388 0.65908488 0.74993803 0.31370840 0.70328183 0.79972218 0.52248124 0.66004690 0.41512237 0.35878320 0.68770456 0.39977818 0.51033768 0.54182571 0.28680985 0.41796288 0.57544647 0.36164067 0.30551352 0.54128003 0.41401062 0.58631315 0.56132148 0.29520985 0.59178302 0.62027336 0.43203007 0.68195196 0.64072091 0.35436225 0.68017921 0.64323137 0.26715540 0.30350699 0.62816552 0.21828751 0.38899286 position of ions in cartesian coordinates (Angst): 6.07538970 10.58402980 4.58462790 7.63421340 7.98012020 3.85249575 3.72797160 9.15938740 3.10380180 19.73037600 12.73340520 7.60524795 16.83226710 11.57846620 7.62311640 18.23213340 15.47525320 7.60324680 7.69299750 9.84372780 3.95732355 4.67448870 10.75329100 3.36993480 10.43731170 10.82745440 5.09824335 13.11298800 9.53859980 5.11070565 10.86847830 8.48587840 6.96450450 18.54585570 11.45620240 6.88703385 19.65927600 14.46595840 6.93186315 19.45589430 8.40418220 6.83307735 17.50813890 6.37634980 5.77653255 17.35507380 7.29304740 8.70168090 8.07081750 10.50609840 2.49036630 8.89336470 10.24775080 5.02087485 5.40943830 11.26864780 1.95510150 3.61472130 11.97614580 3.77497200 18.47871630 11.62123260 5.24217585 19.13849220 9.96154080 7.25186910 19.53448050 14.24985740 5.27471880 21.08719890 15.29469340 7.16684190 11.48009850 9.57034100 5.72349225 9.99383130 9.24138940 8.24568780 13.77278160 11.13285500 5.20377315 18.09517200 7.36039200 7.10413755 18.41050680 7.66851720 10.00616370 18.55901640 5.12220940 5.21711190 5.72671080 10.01161840 5.46162480 6.31080780 11.60081860 4.94689980 7.30526820 10.90864120 2.02886160 7.47950790 7.52009480 4.83997590 8.58577920 7.59937720 3.45109305 6.83083260 7.63843080 3.18211860 2.93251410 9.28351620 2.35298475 3.26189940 8.80484880 4.03665285 4.40001570 8.36310340 2.74963080 4.85460930 11.73216880 1.30794465 2.76281490 11.72867840 4.16520465 10.92919200 11.22802780 3.75014910 10.40296860 12.00484060 6.01423950 13.83258420 8.48939620 5.89884600 13.17567630 9.19208720 3.65878890 9.92399280 7.50277020 6.36057435 12.05232120 7.80056680 7.55400885 9.04531170 9.57106220 8.08157070 10.47348180 9.84986880 8.90562645 14.45806830 11.43178780 4.51317615 13.94816910 11.57660880 6.10237485 19.60714920 12.76393220 8.70151755 20.75257860 12.35833720 7.41823725 18.84664800 12.46875000 4.91422305 16.83602970 11.37997640 8.70548820 16.16981010 10.83960880 7.14637110 16.39888470 12.57752760 7.46002125 18.20950650 16.48373380 7.16238285 18.29408250 15.58549660 8.69739105 17.27014080 14.99201940 7.37570820 19.77254640 14.99876060 4.70562600 21.09845490 15.99444360 7.83721860 19.80140700 8.30244740 5.38174800 20.63113680 7.99556360 7.65506520 16.25477130 5.73619700 6.26944320 17.26339410 7.23281340 4.58270280 16.23840090 8.28021240 8.79469725 16.83964440 5.90419700 8.87674530 18.60820080 8.64060140 10.22927940 19.22162730 7.08724500 10.20268815 19.29694110 5.34310800 4.55260485 18.84496560 4.36575020 5.83489290 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2377 Maximum index for augmentation-charges 1420 (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) : 0.1447260E+04 (-0.4419367E+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 = 13800.84607122 -Hartree energ DENC = -19319.48727258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72464597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02379827 eigenvalues EBANDS = -1103.69740734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.25978774 eV energy without entropy = 1447.23598947 energy(sigma->0) = 1447.25185498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223108E+04 (-0.1145957E+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 = 13800.84607122 -Hartree energ DENC = -19319.48727258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72464597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03574090 eigenvalues EBANDS = -2326.81733658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.15180112 eV energy without entropy = 224.11606022 energy(sigma->0) = 224.13988748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872423E+03 (-0.5838078E+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 = 13800.84607122 -Hartree energ DENC = -19319.48727258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72464597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03447941 eigenvalues EBANDS = -2914.05835652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09048031 eV energy without entropy = -363.12495972 energy(sigma->0) = -363.10197344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042821E+02 (-0.7015285E+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 = 13800.84607122 -Hartree energ DENC = -19319.48727258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72464597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03921214 eigenvalues EBANDS = -2984.49129494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51868600 eV energy without entropy = -433.55789814 energy(sigma->0) = -433.53175671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572096E+01 (-0.1569600E+01) number of electron 184.0000061 magnetization augmentation part 8.2866233 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -19319.48727258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72464597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940464 eigenvalues EBANDS = -2986.06358346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09078202 eV energy without entropy = -435.13018666 energy(sigma->0) = -435.10391690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598809E+02 (-0.1480777E+02) number of electron 184.0000045 magnetization augmentation part 6.3926208 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -19748.31034493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04016096 PAW double counting = 10121.77415676 -9976.28309132 entropy T*S EENTRO = 0.04839558 eigenvalues EBANDS = -2531.45974200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10268814 eV energy without entropy = -389.15108372 energy(sigma->0) = -389.11882000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472835E+01 (-0.1355161E+01) number of electron 184.0000042 magnetization augmentation part 6.0998447 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 1.2880 1.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -19891.14313775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26042002 PAW double counting = 15015.05115456 -14870.28054138 entropy T*S EENTRO = 0.02793884 eigenvalues EBANDS = -2392.63346376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62985266 eV energy without entropy = -385.65779149 energy(sigma->0) = -385.63916560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477709E+01 (-0.2118432E+00) number of electron 184.0000043 magnetization augmentation part 6.1965239 magnetization Broyden mixing: rms(total) = 0.43295E+00 rms(broyden)= 0.43288E+00 rms(prec ) = 0.45256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 2.2739 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -19964.26322303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24889070 PAW double counting = 17230.36569812 -17085.80477568 entropy T*S EENTRO = 0.03996733 eigenvalues EBANDS = -2321.82647749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15214323 eV energy without entropy = -384.19211056 energy(sigma->0) = -384.16546567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5422089E+00 (-0.1735919E+00) number of electron 184.0000044 magnetization augmentation part 6.1679383 magnetization Broyden mixing: rms(total) = 0.13736E+00 rms(broyden)= 0.13720E+00 rms(prec ) = 0.15593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 2.2902 1.0820 0.9262 0.9262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20047.10108282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45832933 PAW double counting = 18916.96984511 -18772.71827672 entropy T*S EENTRO = 0.02374390 eigenvalues EBANDS = -2242.33026997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60993436 eV energy without entropy = -383.63367825 energy(sigma->0) = -383.61784899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6961665E-01 (-0.2900600E-01) number of electron 184.0000043 magnetization augmentation part 6.1601670 magnetization Broyden mixing: rms(total) = 0.10511E+00 rms(broyden)= 0.10492E+00 rms(prec ) = 0.12201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 2.3094 1.0826 1.0389 0.7587 0.7587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20063.25314037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87604338 PAW double counting = 18976.47914352 -18832.19689925 entropy T*S EENTRO = 0.03430363 eigenvalues EBANDS = -2226.56754543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54031771 eV energy without entropy = -383.57462134 energy(sigma->0) = -383.55175225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2082385E-01 (-0.2867158E-01) number of electron 184.0000043 magnetization augmentation part 6.1554674 magnetization Broyden mixing: rms(total) = 0.99418E-01 rms(broyden)= 0.99218E-01 rms(prec ) = 0.11692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 2.2474 1.3257 1.0915 1.0915 0.9088 0.3759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20072.28127555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08460074 PAW double counting = 19000.54005205 -18856.23398626 entropy T*S EENTRO = 0.03938120 eigenvalues EBANDS = -2217.75604286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51949386 eV energy without entropy = -383.55887505 energy(sigma->0) = -383.53262092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2662264E-01 (-0.2258833E-01) number of electron 184.0000043 magnetization augmentation part 6.1591770 magnetization Broyden mixing: rms(total) = 0.91199E-01 rms(broyden)= 0.90929E-01 rms(prec ) = 0.10471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 2.0977 1.8356 1.0620 1.0620 0.7362 0.7362 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20086.77684896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30711428 PAW double counting = 18982.71973010 -18838.35596265 entropy T*S EENTRO = 0.04562606 eigenvalues EBANDS = -2203.52030686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49287122 eV energy without entropy = -383.53849728 energy(sigma->0) = -383.50807990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1610917E-01 (-0.1781539E-01) number of electron 184.0000043 magnetization augmentation part 6.1542318 magnetization Broyden mixing: rms(total) = 0.67935E-01 rms(broyden)= 0.67644E-01 rms(prec ) = 0.80742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1067 2.1387 2.1387 1.0974 1.0974 0.7491 0.7491 0.4415 0.4415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20096.47863957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48819627 PAW double counting = 18975.08147689 -18830.69530890 entropy T*S EENTRO = 0.04570075 eigenvalues EBANDS = -2194.00596430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47676205 eV energy without entropy = -383.52246280 energy(sigma->0) = -383.49199563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1239544E-01 (-0.2196376E-02) number of electron 184.0000043 magnetization augmentation part 6.1526132 magnetization Broyden mixing: rms(total) = 0.32949E-01 rms(broyden)= 0.32745E-01 rms(prec ) = 0.43776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2125 2.6255 2.6255 1.1021 1.1021 0.8963 0.8963 0.8702 0.3972 0.3972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20108.85452583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69494400 PAW double counting = 18968.87869390 -18824.46478149 entropy T*S EENTRO = 0.04382519 eigenvalues EBANDS = -2181.85029918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46436661 eV energy without entropy = -383.50819179 energy(sigma->0) = -383.47897500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2529330E-02 (-0.1290204E-02) number of electron 184.0000043 magnetization augmentation part 6.1503849 magnetization Broyden mixing: rms(total) = 0.19300E-01 rms(broyden)= 0.19257E-01 rms(prec ) = 0.26747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2223 2.9626 2.5998 1.1445 1.1445 1.0865 0.9284 0.9284 0.6075 0.4105 0.4105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20127.47328472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96652529 PAW double counting = 18945.46212512 -18801.01144916 entropy T*S EENTRO = 0.04515556 eigenvalues EBANDS = -2163.53868618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46183728 eV energy without entropy = -383.50699283 energy(sigma->0) = -383.47688913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6293815E-02 (-0.6329022E-03) number of electron 184.0000043 magnetization augmentation part 6.1488286 magnetization Broyden mixing: rms(total) = 0.19383E-01 rms(broyden)= 0.19368E-01 rms(prec ) = 0.24608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 3.4366 2.5469 1.2083 1.2083 0.9932 0.9932 0.9592 0.7683 0.7683 0.4027 0.4027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20135.48505804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05068160 PAW double counting = 18930.39277304 -18785.93584293 entropy T*S EENTRO = 0.04739330 eigenvalues EBANDS = -2155.62585488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46813109 eV energy without entropy = -383.51552439 energy(sigma->0) = -383.48392886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7977945E-02 (-0.2955112E-03) number of electron 184.0000043 magnetization augmentation part 6.1484511 magnetization Broyden mixing: rms(total) = 0.17057E-01 rms(broyden)= 0.16995E-01 rms(prec ) = 0.20756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2374 3.6558 2.5228 1.2650 1.2650 1.1674 1.0200 1.0200 0.7433 0.7433 0.6325 0.4067 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20142.76152376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10078100 PAW double counting = 18912.71229820 -18768.24713499 entropy T*S EENTRO = 0.05001643 eigenvalues EBANDS = -2148.41832273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47610904 eV energy without entropy = -383.52612546 energy(sigma->0) = -383.49278118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6317060E-02 (-0.2722718E-03) number of electron 184.0000043 magnetization augmentation part 6.1479215 magnetization Broyden mixing: rms(total) = 0.12537E-01 rms(broyden)= 0.12519E-01 rms(prec ) = 0.15469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 3.8143 2.5705 1.7236 1.4154 1.1125 1.1125 1.0035 1.0035 0.8266 0.8266 0.6049 0.4057 0.4057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20146.75438012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12750511 PAW double counting = 18910.12323151 -18765.65852698 entropy T*S EENTRO = 0.05085395 eigenvalues EBANDS = -2144.45888637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48242610 eV energy without entropy = -383.53328005 energy(sigma->0) = -383.49937741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.9301727E-02 (-0.4400056E-03) number of electron 184.0000043 magnetization augmentation part 6.1480637 magnetization Broyden mixing: rms(total) = 0.17606E-01 rms(broyden)= 0.17561E-01 rms(prec ) = 0.19422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2303 4.0135 2.4998 1.8006 1.1349 1.1349 1.0018 1.0018 0.7555 0.7555 0.8363 0.8363 0.6422 0.4059 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20150.47546881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13619844 PAW double counting = 18911.76460129 -18767.30003536 entropy T*S EENTRO = 0.04911188 eigenvalues EBANDS = -2140.75391208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49172782 eV energy without entropy = -383.54083970 energy(sigma->0) = -383.50809845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8583594E-03 (-0.2939015E-03) number of electron 184.0000043 magnetization augmentation part 6.1483302 magnetization Broyden mixing: rms(total) = 0.88969E-02 rms(broyden)= 0.88579E-02 rms(prec ) = 0.10676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 4.5494 2.4319 2.4319 0.9986 0.9986 1.1224 1.1224 1.0369 0.8410 0.8410 0.8044 0.8044 0.4050 0.4050 0.4036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20150.97937128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14556498 PAW double counting = 18910.19982345 -18765.73436621 entropy T*S EENTRO = 0.05032258 eigenvalues EBANDS = -2140.26061980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49086946 eV energy without entropy = -383.54119204 energy(sigma->0) = -383.50764366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6252883E-02 (-0.6467761E-04) number of electron 184.0000043 magnetization augmentation part 6.1479995 magnetization Broyden mixing: rms(total) = 0.96874E-02 rms(broyden)= 0.96808E-02 rms(prec ) = 0.11086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 5.1307 2.6394 2.3790 1.2239 1.2239 1.3583 0.7847 0.7847 1.0066 1.0066 0.8782 0.8782 0.6216 0.4059 0.4059 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20153.83972440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15771258 PAW double counting = 18911.92145157 -18767.45617919 entropy T*S EENTRO = 0.05023773 eigenvalues EBANDS = -2137.41839745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49712235 eV energy without entropy = -383.54736008 energy(sigma->0) = -383.51386826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4746324E-02 (-0.6060794E-04) number of electron 184.0000043 magnetization augmentation part 6.1480058 magnetization Broyden mixing: rms(total) = 0.40588E-02 rms(broyden)= 0.40199E-02 rms(prec ) = 0.48931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 5.7303 2.8048 2.3681 1.4070 1.3347 1.3347 1.0552 1.0552 0.8315 0.8315 0.8652 0.8652 0.5986 0.5986 0.4059 0.4059 0.4903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20155.25849392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15639823 PAW double counting = 18912.90786464 -18768.44176878 entropy T*S EENTRO = 0.04986180 eigenvalues EBANDS = -2136.00350746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50186867 eV energy without entropy = -383.55173047 energy(sigma->0) = -383.51848927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3967455E-02 (-0.2211422E-04) number of electron 184.0000043 magnetization augmentation part 6.1477812 magnetization Broyden mixing: rms(total) = 0.51950E-02 rms(broyden)= 0.51906E-02 rms(prec ) = 0.58400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 6.2903 2.9315 2.4725 1.6142 1.2554 1.2554 1.2467 1.2467 0.7799 0.7799 0.9797 0.9032 0.9032 0.6569 0.6569 0.4059 0.4059 0.4788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20156.23686651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15430397 PAW double counting = 18914.53094784 -18770.06462026 entropy T*S EENTRO = 0.04971795 eigenvalues EBANDS = -2135.02709592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50583612 eV energy without entropy = -383.55555407 energy(sigma->0) = -383.52240877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3463759E-02 (-0.1910525E-04) number of electron 184.0000043 magnetization augmentation part 6.1478883 magnetization Broyden mixing: rms(total) = 0.36609E-02 rms(broyden)= 0.36486E-02 rms(prec ) = 0.40982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 7.0606 3.2994 2.2416 2.2416 1.3107 1.3107 1.2657 1.0547 1.0547 0.7756 0.7756 0.8871 0.8871 0.6820 0.6820 0.6573 0.4059 0.4059 0.4770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20156.90273128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15148410 PAW double counting = 18917.14884461 -18772.68161581 entropy T*S EENTRO = 0.04986170 eigenvalues EBANDS = -2134.36292001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50929988 eV energy without entropy = -383.55916158 energy(sigma->0) = -383.52592045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1747370E-02 (-0.9365455E-05) number of electron 184.0000043 magnetization augmentation part 6.1479243 magnetization Broyden mixing: rms(total) = 0.23061E-02 rms(broyden)= 0.23007E-02 rms(prec ) = 0.25908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 7.5079 3.4004 2.2764 2.2764 1.3365 1.3365 1.2799 1.1092 0.7943 0.7943 0.8949 0.8949 0.9558 0.8438 0.8438 0.6748 0.6748 0.4059 0.4059 0.4736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20157.22227209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14821752 PAW double counting = 18917.26367204 -18772.79584184 entropy T*S EENTRO = 0.04988283 eigenvalues EBANDS = -2134.04248252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51104725 eV energy without entropy = -383.56093008 energy(sigma->0) = -383.52767486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9305946E-03 (-0.5570801E-05) number of electron 184.0000043 magnetization augmentation part 6.1478460 magnetization Broyden mixing: rms(total) = 0.12376E-02 rms(broyden)= 0.12314E-02 rms(prec ) = 0.14283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4792 7.5674 3.7365 2.3963 2.3963 1.3875 1.3875 1.2510 1.1406 1.1406 0.7889 0.7889 0.9767 0.9767 0.8568 0.8568 0.7237 0.7237 0.6807 0.4059 0.4059 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20157.33391647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14673060 PAW double counting = 18916.64913505 -18772.18111277 entropy T*S EENTRO = 0.05002867 eigenvalues EBANDS = -2133.93061975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51197785 eV energy without entropy = -383.56200652 energy(sigma->0) = -383.52865407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9878817E-03 (-0.4736569E-05) number of electron 184.0000043 magnetization augmentation part 6.1477875 magnetization Broyden mixing: rms(total) = 0.16057E-02 rms(broyden)= 0.16038E-02 rms(prec ) = 0.17547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 7.8312 4.2627 2.4629 2.4629 2.2929 1.2924 1.2924 1.0792 1.0691 1.0691 0.8056 0.8056 0.9084 0.9084 0.7929 0.7929 0.7048 0.7048 0.7036 0.4059 0.4059 0.4744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20157.37477387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14498071 PAW double counting = 18917.07612647 -18772.60828638 entropy T*S EENTRO = 0.05006447 eigenvalues EBANDS = -2133.88885395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51296573 eV energy without entropy = -383.56303020 energy(sigma->0) = -383.52965389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5054477E-03 (-0.2508536E-05) number of electron 184.0000043 magnetization augmentation part 6.1477144 magnetization Broyden mixing: rms(total) = 0.92922E-03 rms(broyden)= 0.92621E-03 rms(prec ) = 0.10251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5502 8.1489 4.8435 2.4825 2.4825 1.9869 1.4858 1.3296 1.3296 1.0165 1.0165 0.8033 0.8033 0.8733 0.8733 0.9492 0.9492 0.8014 0.8014 0.6964 0.6964 0.4059 0.4059 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20157.43068045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14438050 PAW double counting = 18917.00728821 -18772.53966018 entropy T*S EENTRO = 0.05000112 eigenvalues EBANDS = -2133.83257720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51347118 eV energy without entropy = -383.56347229 energy(sigma->0) = -383.53013822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2050474E-03 (-0.1162602E-05) number of electron 184.0000043 magnetization augmentation part 6.1477527 magnetization Broyden mixing: rms(total) = 0.49966E-03 rms(broyden)= 0.49537E-03 rms(prec ) = 0.55409E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5653 8.2053 5.0519 2.5119 2.5119 2.0379 2.0379 1.3267 1.3267 1.0722 1.0722 0.8055 0.8055 0.8447 0.8447 1.0248 0.8484 0.8484 0.8411 0.8209 0.7206 0.7206 0.4059 0.4059 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20157.45047149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14363134 PAW double counting = 18916.96387813 -18772.49619546 entropy T*S EENTRO = 0.04996936 eigenvalues EBANDS = -2133.81226493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51367622 eV energy without entropy = -383.56364559 energy(sigma->0) = -383.53033268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1266510E-03 (-0.5624758E-06) number of electron 184.0000043 magnetization augmentation part 6.1477728 magnetization Broyden mixing: rms(total) = 0.23284E-03 rms(broyden)= 0.23198E-03 rms(prec ) = 0.27233E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5847 8.4083 5.3503 2.9231 2.6723 2.0233 2.0233 1.3291 1.3291 1.0524 1.0524 0.8049 0.8049 1.0409 1.0409 0.8461 0.8461 0.9029 0.9029 0.7666 0.7666 0.7221 0.7221 0.4059 0.4059 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20157.48418553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14376923 PAW double counting = 18916.71476041 -18772.24718877 entropy T*S EENTRO = 0.04999654 eigenvalues EBANDS = -2133.77873156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51380288 eV energy without entropy = -383.56379941 energy(sigma->0) = -383.53046839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7311841E-04 (-0.2923711E-06) number of electron 184.0000043 magnetization augmentation part 6.1477828 magnetization Broyden mixing: rms(total) = 0.20048E-03 rms(broyden)= 0.20021E-03 rms(prec ) = 0.22545E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5972 8.4247 5.7484 3.1261 2.2610 2.2610 1.7118 1.7118 1.3518 1.3518 1.0984 1.0984 0.8051 0.8051 1.0678 0.9475 0.9475 0.8252 0.8252 0.8051 0.8051 0.8223 0.7199 0.7199 0.4059 0.4059 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20157.50075580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14381554 PAW double counting = 18916.48546520 -18772.01784227 entropy T*S EENTRO = 0.04999937 eigenvalues EBANDS = -2133.76233485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51387599 eV energy without entropy = -383.56387536 energy(sigma->0) = -383.53054245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3496324E-04 (-0.1354377E-06) number of electron 184.0000043 magnetization augmentation part 6.1477776 magnetization Broyden mixing: rms(total) = 0.15975E-03 rms(broyden)= 0.15957E-03 rms(prec ) = 0.17923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6261 8.6222 6.0111 3.4218 2.3038 2.3038 1.9539 1.9539 1.3038 1.3038 1.1050 1.1050 0.8051 0.8051 1.1215 1.1215 0.8297 0.8297 1.0308 0.4059 0.4059 0.8243 0.8243 0.7998 0.7998 0.7192 0.7192 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20157.50513401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14391646 PAW double counting = 18916.62389500 -18772.15622010 entropy T*S EENTRO = 0.04999927 eigenvalues EBANDS = -2133.75814439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51391096 eV energy without entropy = -383.56391023 energy(sigma->0) = -383.53057738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3080497E-04 (-0.1248338E-06) number of electron 184.0000043 magnetization augmentation part 6.1477787 magnetization Broyden mixing: rms(total) = 0.19916E-03 rms(broyden)= 0.19900E-03 rms(prec ) = 0.22221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6387 8.7092 6.2374 3.6166 2.4976 2.4679 2.4679 1.4777 1.4777 1.2564 1.0768 1.0768 1.1711 1.1711 0.8049 0.8049 0.8290 0.8290 0.9769 0.9769 0.8679 0.8679 0.4059 0.4059 0.7543 0.7543 0.7137 0.7137 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20157.51427805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14393855 PAW double counting = 18916.64069072 -18772.17302064 entropy T*S EENTRO = 0.05000283 eigenvalues EBANDS = -2133.74905199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51394176 eV energy without entropy = -383.56394459 energy(sigma->0) = -383.53060937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8283096E-05 (-0.4925014E-07) number of electron 184.0000043 magnetization augmentation part 6.1477787 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.84607122 -Hartree energ DENC = -20157.51541953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14389180 PAW double counting = 18916.63629431 -18772.16864877 entropy T*S EENTRO = 0.05000170 eigenvalues EBANDS = -2133.74784636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51395005 eV energy without entropy = -383.56395175 energy(sigma->0) = -383.53061728 -------------------------------------------------------------------------------------------------------- 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 -57.5917 2 -57.4301 3 -57.9720 4 -57.6496 5 -57.5659 6 -58.0261 7 -93.0746 8 -93.5279 9 -93.0593 10 -92.7945 11 -92.7827 12 -93.1751 13 -93.5769 14 -93.1393 15 -92.8336 16 -92.8020 17 -79.3761 18 -79.7206 19 -80.4369 20 -80.2502 21 -79.4975 22 -79.8103 23 -80.5024 24 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-64.65777 0.02912 -0.27665 -1.21332 augment 10.97014 10.21010 10.07260 -0.36046 1.46890 -0.06201 Kinetic 2745.99502 2741.93208 2721.35541 -7.71974 20.72387 3.24245 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2926350 -11.0945717 -11.3040378 0.1910516 -0.0646224 0.0362876 in kB -2.0103115 -1.9750524 -2.0123415 0.0340109 -0.0115041 0.0064599 external PRESSURE = -1.9992351 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 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-.142E-13 -.327E-12 0.448E-12 -.395E+02 0.586E+02 0.318E+02 -.153E-02 0.185E-02 -.509E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07539 10.58403 4.58463 0.001806 0.000731 -0.000335 7.63421 7.98012 3.85250 -0.002366 -0.004072 0.001245 3.72797 9.15939 3.10380 0.000360 0.002810 0.000617 19.73038 12.73341 7.60525 0.000749 0.001963 -0.000265 16.83227 11.57847 7.62312 -0.002631 -0.000811 0.002753 18.23213 15.47525 7.60325 -0.000648 0.001428 -0.003627 7.69300 9.84373 3.95732 -0.003677 -0.006736 -0.002633 4.67449 10.75329 3.36993 0.002623 -0.000467 -0.002122 10.43731 10.82745 5.09824 0.003331 0.011006 -0.005138 13.11299 9.53860 5.11071 0.005996 -0.003089 0.002337 10.86848 8.48588 6.96450 0.001024 -0.006841 0.004551 18.54586 11.45620 6.88703 -0.000212 0.004826 0.004178 19.65928 14.46596 6.93186 0.012249 0.005892 -0.001363 19.45589 8.40418 6.83308 0.001063 -0.000590 0.002943 17.50814 6.37635 5.77653 -0.006220 0.000357 0.005912 17.35507 7.29305 8.70168 0.003116 0.000102 -0.010530 8.07082 10.50610 2.49037 0.000426 -0.005262 -0.008683 8.89336 10.24775 5.02087 0.002734 -0.002746 -0.000540 5.40944 11.26865 1.95510 -0.004863 -0.001033 -0.001351 3.61472 11.97615 3.77497 -0.000816 -0.001109 0.005920 18.47872 11.62123 5.24218 -0.000517 -0.002368 0.002745 19.13849 9.96154 7.25187 0.004698 0.001595 0.003648 19.53448 14.24986 5.27472 0.007389 -0.001440 -0.000196 21.08720 15.29469 7.16684 -0.006388 0.005819 -0.000906 11.48010 9.57034 5.72349 0.005249 -0.000346 0.000775 9.99383 9.24139 8.24569 -0.000142 -0.000634 0.001910 13.77278 11.13286 5.20377 0.006277 -0.002592 -0.004325 18.09517 7.36039 7.10414 -0.003734 0.001630 0.008062 18.41051 7.66852 10.00616 -0.002718 0.001790 0.003959 18.55902 5.12221 5.21711 -0.004335 -0.000266 0.001320 5.72671 10.01162 5.46162 0.000785 0.003612 -0.001835 6.31081 11.60082 4.94690 0.000579 -0.000902 -0.003549 7.30527 10.90864 2.02886 -0.000381 -0.000761 -0.001252 7.47951 7.52009 4.83998 -0.002388 -0.002695 0.001787 8.58578 7.59938 3.45109 -0.001855 -0.002270 0.000472 6.83083 7.63843 3.18212 -0.001372 -0.000755 -0.000052 2.93251 9.28352 2.35298 -0.000977 0.001989 -0.000269 3.26190 8.80485 4.03665 -0.003016 0.001623 0.000772 4.40002 8.36310 2.74963 -0.003090 -0.002304 -0.000126 4.85461 11.73217 1.30794 -0.000680 0.000537 0.001082 2.76281 11.72868 4.16520 0.003444 -0.003178 0.000166 10.92919 11.22803 3.75015 0.001000 -0.000363 0.005701 10.40297 12.00484 6.01424 -0.002127 -0.005255 -0.002750 13.83258 8.48940 5.89885 -0.002419 -0.001412 -0.002564 13.17568 9.19209 3.65879 -0.000910 0.000396 0.001690 9.92399 7.50277 6.36057 0.002156 0.000477 -0.002859 12.05232 7.80057 7.55401 -0.000141 0.000530 -0.002047 9.04531 9.57106 8.08157 -0.004401 -0.003733 -0.004145 10.47348 9.84987 8.90563 -0.002882 0.000399 -0.001491 14.45807 11.43179 4.51318 -0.000213 -0.002457 0.002266 13.94817 11.57661 6.10237 0.004162 0.000829 0.004552 19.60715 12.76393 8.70152 0.001722 0.003307 0.001314 20.75258 12.35834 7.41824 -0.000085 0.005592 -0.002586 18.84665 12.46875 4.91422 0.001279 -0.000509 0.000770 16.83603 11.37998 8.70549 -0.003192 0.002007 -0.000090 16.16981 10.83961 7.14637 0.000993 -0.000942 0.004485 16.39888 12.57753 7.46002 -0.000837 -0.003545 0.000459 18.20951 16.48373 7.16238 -0.001200 0.004021 -0.000595 18.29408 15.58550 8.69739 0.002040 0.001699 -0.001437 17.27014 14.99202 7.37571 -0.005032 0.001526 0.000748 19.77255 14.99876 4.70563 0.004325 0.000405 -0.000988 21.09845 15.99444 7.83722 -0.002121 0.001597 0.001221 19.80141 8.30245 5.38175 0.001655 0.001979 0.002246 20.63114 7.99556 7.65507 0.001480 -0.000207 0.002837 16.25477 5.73620 6.26944 0.002318 0.006205 -0.000864 17.26339 7.23281 4.58270 -0.000690 0.004172 -0.003071 16.23840 8.28021 8.79470 -0.003452 -0.006440 0.001552 16.83964 5.90420 8.87675 0.003207 -0.005449 -0.000950 18.60820 8.64060 10.22928 -0.002880 0.002315 -0.002328 19.22163 7.08725 10.20269 0.001821 -0.001494 0.001698 19.29694 5.34311 4.55260 -0.001678 0.000570 -0.005606 18.84497 4.36575 5.83489 -0.004772 -0.000660 -0.005228 ----------------------------------------------------------------------------------- total drift: 0.000168 -0.016938 -0.004524 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5139500453 eV energy without entropy= -383.5639517464 energy(sigma->0) = -383.53061728 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.178 5 0.672 1.504 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.960 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 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 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 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 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.175 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 0.151 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 0.165 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 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 720.857 User time (sec): 636.486 System time (sec): 84.371 Elapsed time (sec): 721.578 Maximum memory used (kb): 1305020. Average memory used (kb): N/A Minor page faults: 401982 Major page faults: 0 Voluntary context switches: 13429