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 04:14:19 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.276 0.395 0.292- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.641 0.643 0.472- 52 1.11 53 1.11 13 1.86 12 1.87 5 0.547 0.584 0.489- 57 1.11 56 1.11 55 1.12 12 1.85 6 0.586 0.777 0.472- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.178 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.455 0.472 0.367- 44 1.50 45 1.53 27 1.71 25 1.75 11 0.383 0.419 0.501- 46 1.49 47 1.49 26 1.73 25 1.77 12 0.601 0.579 0.430- 22 1.65 21 1.67 5 1.85 4 1.87 13 0.634 0.729 0.426- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.627 0.423 0.420- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.562 0.323 0.350- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.291 0.521 0.201- 33 0.98 7 1.65 18 0.317 0.509 0.370- 9 1.65 7 1.65 19 0.202 0.560 0.166- 40 0.97 8 1.68 20 0.142 0.595 0.287- 41 0.97 8 1.67 21 0.593 0.586 0.321- 54 0.98 12 1.67 22 0.618 0.502 0.448- 14 1.65 12 1.65 23 0.630 0.716 0.316- 61 0.97 13 1.68 24 0.682 0.770 0.442- 62 0.97 13 1.66 25 0.402 0.473 0.415- 10 1.75 9 1.75 11 1.77 26 0.354 0.458 0.586- 48 1.02 49 1.02 11 1.73 27 0.468 0.555 0.362- 50 1.01 51 1.02 10 1.71 28 0.581 0.372 0.439- 14 1.74 15 1.76 16 1.76 29 0.593 0.387 0.632- 70 1.02 69 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.232 0.576 0.365- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.358- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.192- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.114 0.582 0.313- 20 0.97 42 0.385 0.557 0.284- 9 1.49 43 0.369 0.596 0.436- 9 1.50 44 0.482 0.426 0.424- 10 1.50 45 0.459 0.447 0.271- 10 1.53 46 0.352 0.370 0.460- 11 1.49 47 0.423 0.386 0.539- 11 1.49 48 0.323 0.475 0.574- 26 1.02 49 0.371 0.489 0.629- 26 1.02 50 0.497 0.566 0.327- 27 1.01 51 0.465 0.579 0.422- 27 1.02 52 0.633 0.642 0.544- 4 1.11 53 0.676 0.625 0.461- 4 1.11 54 0.605 0.627 0.293- 21 0.98 55 0.547 0.580 0.563- 5 1.12 56 0.533 0.538 0.457- 5 1.11 57 0.528 0.629 0.468- 5 1.11 58 0.585 0.828 0.442- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.637 0.754 0.278- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.638 0.419 0.323- 14 1.49 64 0.666 0.403 0.475- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.554- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.268- 30 1.02 72 0.606 0.222 0.354- 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) 0.224113440 0.525229740 0.340644820 0.276166760 0.395034320 0.292020750 0.145958000 0.453983360 0.241949120 0.641350700 0.643025780 0.472138490 0.546828030 0.583705600 0.488593580 0.586153820 0.777431440 0.471736700 0.277901740 0.488204870 0.298741020 0.177500240 0.533715610 0.259787750 0.368558850 0.537576000 0.374198260 0.455171090 0.472371250 0.366694470 0.383112620 0.418978590 0.500515600 0.601126980 0.579056610 0.430188330 0.634482170 0.728619980 0.426387640 0.627261860 0.423182180 0.420216120 0.561957670 0.322582880 0.350021780 0.557071670 0.368354340 0.545510680 0.290619810 0.521028130 0.200854440 0.317105100 0.509262090 0.370401740 0.201976570 0.559883800 0.165591660 0.142069420 0.594696610 0.286841270 0.593041890 0.586074970 0.320570860 0.618266310 0.501821080 0.447803900 0.629558530 0.716405560 0.316349990 0.681756280 0.770210360 0.442033240 0.402094710 0.472591510 0.414710350 0.354462620 0.458054930 0.586023860 0.468277920 0.555432330 0.361662060 0.581464640 0.371970130 0.438870610 0.592656570 0.387133700 0.631945770 0.596955180 0.259940720 0.312507890 0.212576450 0.496615980 0.399166020 0.232058630 0.576030990 0.364808070 0.265157910 0.541434390 0.170265310 0.270978030 0.371983910 0.357820910 0.307868460 0.375958850 0.265232680 0.249395060 0.377995870 0.247278000 0.119426220 0.460204350 0.191935290 0.130406640 0.436319830 0.304172440 0.168317580 0.414098690 0.218393680 0.183406540 0.582719840 0.122285010 0.113731110 0.582228330 0.312951850 0.384922960 0.556972030 0.284144980 0.368660310 0.596421690 0.436335890 0.482055910 0.425793630 0.423638960 0.459188740 0.447127180 0.270972080 0.351848580 0.369686450 0.460013030 0.423413890 0.385908260 0.538693030 0.322896860 0.474676080 0.574066110 0.370800140 0.488755450 0.629373540 0.496576460 0.565586600 0.327181580 0.464874150 0.578860810 0.421952750 0.632931130 0.642019290 0.543855460 0.675715300 0.624626520 0.460746520 0.605260530 0.626662360 0.293127360 0.547334170 0.579943190 0.563040410 0.532709700 0.538109830 0.457007630 0.528435330 0.629325170 0.468225650 0.585429630 0.827834500 0.442330020 0.588183800 0.783204200 0.544607610 0.553994100 0.753570660 0.456563980 0.637278620 0.753778740 0.278253810 0.681700820 0.804381120 0.487609370 0.638400490 0.418922520 0.323375090 0.666341390 0.403473900 0.475433720 0.520274840 0.290655690 0.382929270 0.553792410 0.365644210 0.270732310 0.520348920 0.417997570 0.554029750 0.539655740 0.299012760 0.556821000 0.598632170 0.435921820 0.647242090 0.619613800 0.358167280 0.645799170 0.621585310 0.271061110 0.268276000 0.606477850 0.222052880 0.353607910 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) 0.22411344 0.52522974 0.34064482 0.27616676 0.39503432 0.29202075 0.14595800 0.45398336 0.24194912 0.64135070 0.64302578 0.47213849 0.54682803 0.58370560 0.48859358 0.58615382 0.77743144 0.47173670 0.27790174 0.48820487 0.29874102 0.17750024 0.53371561 0.25978775 0.36855885 0.53757600 0.37419826 0.45517109 0.47237125 0.36669447 0.38311262 0.41897859 0.50051560 0.60112698 0.57905661 0.43018833 0.63448217 0.72861998 0.42638764 0.62726186 0.42318218 0.42021612 0.56195767 0.32258288 0.35002178 0.55707167 0.36835434 0.54551068 0.29061981 0.52102813 0.20085444 0.31710510 0.50926209 0.37040174 0.20197657 0.55988380 0.16559166 0.14206942 0.59469661 0.28684127 0.59304189 0.58607497 0.32057086 0.61826631 0.50182108 0.44780390 0.62955853 0.71640556 0.31634999 0.68175628 0.77021036 0.44203324 0.40209471 0.47259151 0.41471035 0.35446262 0.45805493 0.58602386 0.46827792 0.55543233 0.36166206 0.58146464 0.37197013 0.43887061 0.59265657 0.38713370 0.63194577 0.59695518 0.25994072 0.31250789 0.21257645 0.49661598 0.39916602 0.23205863 0.57603099 0.36480807 0.26515791 0.54143439 0.17026531 0.27097803 0.37198391 0.35782091 0.30786846 0.37595885 0.26523268 0.24939506 0.37799587 0.24727800 0.11942622 0.46020435 0.19193529 0.13040664 0.43631983 0.30417244 0.16831758 0.41409869 0.21839368 0.18340654 0.58271984 0.12228501 0.11373111 0.58222833 0.31295185 0.38492296 0.55697203 0.28414498 0.36866031 0.59642169 0.43633589 0.48205591 0.42579363 0.42363896 0.45918874 0.44712718 0.27097208 0.35184858 0.36968645 0.46001303 0.42341389 0.38590826 0.53869303 0.32289686 0.47467608 0.57406611 0.37080014 0.48875545 0.62937354 0.49657646 0.56558660 0.32718158 0.46487415 0.57886081 0.42195275 0.63293113 0.64201929 0.54385546 0.67571530 0.62462652 0.46074652 0.60526053 0.62666236 0.29312736 0.54733417 0.57994319 0.56304041 0.53270970 0.53810983 0.45700763 0.52843533 0.62932517 0.46822565 0.58542963 0.82783450 0.44233002 0.58818380 0.78320420 0.54460761 0.55399410 0.75357066 0.45656398 0.63727862 0.75377874 0.27825381 0.68170082 0.80438112 0.48760937 0.63840049 0.41892252 0.32337509 0.66634139 0.40347390 0.47543372 0.52027484 0.29065569 0.38292927 0.55379241 0.36564421 0.27073231 0.52034892 0.41799757 0.55402975 0.53965574 0.29901276 0.55682100 0.59863217 0.43592182 0.64724209 0.61961380 0.35816728 0.64579917 0.62158531 0.27106111 0.26827600 0.60647785 0.22205288 0.35360791 position of ions in cartesian coordinates (Angst): 6.72340320 10.50459480 5.10967230 8.28500280 7.90068640 4.38031125 4.37874000 9.07966720 3.62923680 19.24052100 12.86051560 7.08207735 16.40484090 11.67411200 7.32890370 17.58461460 15.54862880 7.07605050 8.33705220 9.76409740 4.48111530 5.32500720 10.67431220 3.89681625 11.05676550 10.75152000 5.61297390 13.65513270 9.44742500 5.50041705 11.49337860 8.37957180 7.50773400 18.03380940 11.58113220 6.45282495 19.03446510 14.57239960 6.39581460 18.81785580 8.46364360 6.30324180 16.85873010 6.45165760 5.25032670 16.71215010 7.36708680 8.18266020 8.71859430 10.42056260 3.01281660 9.51315300 10.18524180 5.55602610 6.05929710 11.19767600 2.48387490 4.26208260 11.89393220 4.30261905 17.79125670 11.72149940 4.80856290 18.54798930 10.03642160 6.71705850 18.88675590 14.32811120 4.74524985 20.45268840 15.40420720 6.63049860 12.06284130 9.45183020 6.22065525 10.63387860 9.16109860 8.79035790 14.04833760 11.10864660 5.42493090 17.44393920 7.43940260 6.58305915 17.77969710 7.74267400 9.47918655 17.90865540 5.19881440 4.68761835 6.37729350 9.93231960 5.98749030 6.96175890 11.52061980 5.47212105 7.95473730 10.82868780 2.55397965 8.12934090 7.43967820 5.36731365 9.23605380 7.51917700 3.97849020 7.48185180 7.55991740 3.70917000 3.58278660 9.20408700 2.87902935 3.91219920 8.72639660 4.56258660 5.04952740 8.28197380 3.27590520 5.50219620 11.65439680 1.83427515 3.41193330 11.64456660 4.69427775 11.54768880 11.13944060 4.26217470 11.05980930 11.92843380 6.54503835 14.46167730 8.51587260 6.35458440 13.77566220 8.94254360 4.06458120 10.55545740 7.39372900 6.90019545 12.70241670 7.71816520 8.08039545 9.68690580 9.49352160 8.61099165 11.12400420 9.77510900 9.44060310 14.89729380 11.31173200 4.90772370 13.94622450 11.57721620 6.32929125 18.98793390 12.84038580 8.15783190 20.27145900 12.49253040 6.91119780 18.15781590 12.53324720 4.39691040 16.42002510 11.59886380 8.44560615 15.98129100 10.76219660 6.85511445 15.85305990 12.58650340 7.02338475 17.56288890 16.55669000 6.63495030 17.64551400 15.66408400 8.16911415 16.61982300 15.07141320 6.84845970 19.11835860 15.07557480 4.17380715 20.45102460 16.08762240 7.31414055 19.15201470 8.37845040 4.85062635 19.99024170 8.06947800 7.13150580 15.60824520 5.81311380 5.74393905 16.61377230 7.31288420 4.06098465 15.61046760 8.35995140 8.31044625 16.18967220 5.98025520 8.35231500 17.95896510 8.71843640 9.70863135 18.58841400 7.16334560 9.68698755 18.64755930 5.42122220 4.02414000 18.19433550 4.44105760 5.30411865 -------------------------------------------------------------------------------------------------------- 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 563062. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8030. 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 2424 Maximum index for augmentation-charges 1419 (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) : 0.1449505E+04 (-0.4424312E+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 = 15515.75187790 -Hartree energ DENC = -21032.95215141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39329771 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01590231 eigenvalues EBANDS = -1103.55429680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.50458190 eV energy without entropy = 1449.48867959 energy(sigma->0) = 1449.49928113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219778E+04 (-0.1145443E+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 = 15515.75187790 -Hartree energ DENC = -21032.95215141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39329771 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00280231 eigenvalues EBANDS = -2323.31901832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.72676038 eV energy without entropy = 229.72395807 energy(sigma->0) = 229.72582627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5915350E+03 (-0.5868918E+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 = 15515.75187790 -Hartree energ DENC = -21032.95215141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39329771 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02709699 eigenvalues EBANDS = -2914.87829874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.80822536 eV energy without entropy = -361.83532236 energy(sigma->0) = -361.81725770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7061619E+02 (-0.7035591E+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 = 15515.75187790 -Hartree energ DENC = -21032.95215141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39329771 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01887357 eigenvalues EBANDS = -2985.48626338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.42441343 eV energy without entropy = -432.44328700 energy(sigma->0) = -432.43070462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1591374E+01 (-0.1588540E+01) number of electron 183.9999974 magnetization augmentation part 8.2789684 magnetization Broyden mixing: rms(total) = 0.42577E+01 rms(broyden)= 0.42552E+01 rms(prec ) = 0.44171E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21032.95215141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39329771 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01917422 eigenvalues EBANDS = -2987.07793840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.01578780 eV energy without entropy = -434.03496202 energy(sigma->0) = -434.02217921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4559209E+02 (-0.1484487E+02) number of electron 183.9999979 magnetization augmentation part 6.3799014 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01 rms(prec ) = 0.21168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21460.71082179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.55302594 PAW double counting = 10124.64709149 -9979.15284139 entropy T*S EENTRO = 0.03675907 eigenvalues EBANDS = -2533.79049233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.42369551 eV energy without entropy = -388.46045459 energy(sigma->0) = -388.43594854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3397614E+01 (-0.1259364E+01) number of electron 183.9999979 magnetization augmentation part 6.0946288 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.2871 1.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21602.51347046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.60916450 PAW double counting = 15019.36691495 -14874.58610983 entropy T*S EENTRO = 0.03433435 eigenvalues EBANDS = -2395.93049837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.02608138 eV energy without entropy = -385.06041573 energy(sigma->0) = -385.03752616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1440168E+01 (-0.2304319E+00) number of electron 183.9999980 magnetization augmentation part 6.1852159 magnetization Broyden mixing: rms(total) = 0.43245E+00 rms(broyden)= 0.43238E+00 rms(prec ) = 0.45219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 2.2481 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21677.14347233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.57810945 PAW double counting = 17254.93747841 -17110.37561977 entropy T*S EENTRO = 0.03879778 eigenvalues EBANDS = -2323.61479051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58591347 eV energy without entropy = -383.62471125 energy(sigma->0) = -383.59884607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5610446E+00 (-0.9093143E-01) number of electron 183.9999980 magnetization augmentation part 6.1652653 magnetization Broyden mixing: rms(total) = 0.10825E+00 rms(broyden)= 0.10812E+00 rms(prec ) = 0.12798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.3169 1.0515 1.0515 0.9013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21759.93906421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58556520 PAW double counting = 18892.17571594 -18747.90651959 entropy T*S EENTRO = 0.04335455 eigenvalues EBANDS = -2243.97750431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02486892 eV energy without entropy = -383.06822347 energy(sigma->0) = -383.03932044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7453344E-01 (-0.1308204E-01) number of electron 183.9999979 magnetization augmentation part 6.1513612 magnetization Broyden mixing: rms(total) = 0.90593E-01 rms(broyden)= 0.90538E-01 rms(prec ) = 0.10741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 2.2952 1.2062 0.9595 0.9798 0.9798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21781.53742203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23670541 PAW double counting = 19015.11776332 -18870.83544203 entropy T*S EENTRO = 0.05595236 eigenvalues EBANDS = -2222.98147600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95033547 eV energy without entropy = -383.00628783 energy(sigma->0) = -382.96898626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.9840633E-02 (-0.2106517E-01) number of electron 183.9999980 magnetization augmentation part 6.1464340 magnetization Broyden mixing: rms(total) = 0.10166E+00 rms(broyden)= 0.10143E+00 rms(prec ) = 0.11810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 2.2182 1.5363 1.0407 1.0407 0.6820 0.6820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21794.28120366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43436949 PAW double counting = 19012.23331899 -18867.89881289 entropy T*S EENTRO = 0.04502854 eigenvalues EBANDS = -2210.46677880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94049484 eV energy without entropy = -382.98552338 energy(sigma->0) = -382.95550435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.3195356E-01 (-0.1482600E-01) number of electron 183.9999980 magnetization augmentation part 6.1489329 magnetization Broyden mixing: rms(total) = 0.52513E-01 rms(broyden)= 0.52280E-01 rms(prec ) = 0.66766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2128 2.2082 2.2082 1.0952 1.0952 0.6876 0.5975 0.5975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21804.93657386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60195956 PAW double counting = 18997.82375843 -18853.45749785 entropy T*S EENTRO = 0.05225501 eigenvalues EBANDS = -2199.98602606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90854128 eV energy without entropy = -382.96079629 energy(sigma->0) = -382.92595961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1682478E-01 (-0.2511913E-02) number of electron 183.9999980 magnetization augmentation part 6.1454674 magnetization Broyden mixing: rms(total) = 0.34462E-01 rms(broyden)= 0.34370E-01 rms(prec ) = 0.46830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 2.6342 2.6342 1.1087 1.1087 0.9586 0.6708 0.6708 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21821.92870609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86998490 PAW double counting = 18986.21272793 -18841.79870495 entropy T*S EENTRO = 0.04979452 eigenvalues EBANDS = -2183.29039631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89171650 eV energy without entropy = -382.94151102 energy(sigma->0) = -382.90831467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.7876495E-02 (-0.1421107E-02) number of electron 183.9999980 magnetization augmentation part 6.1436040 magnetization Broyden mixing: rms(total) = 0.29433E-01 rms(broyden)= 0.29426E-01 rms(prec ) = 0.37232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 2.6836 2.6836 1.1144 1.1144 0.9926 0.7360 0.7360 0.5312 0.5312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21840.07712453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15325563 PAW double counting = 18977.38145243 -18832.93435054 entropy T*S EENTRO = 0.05011013 eigenvalues EBANDS = -2165.45076662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88384000 eV energy without entropy = -382.93395013 energy(sigma->0) = -382.90054338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4172372E-02 (-0.6404665E-03) number of electron 183.9999980 magnetization augmentation part 6.1419562 magnetization Broyden mixing: rms(total) = 0.15349E-01 rms(broyden)= 0.15322E-01 rms(prec ) = 0.22722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2576 3.1355 2.5442 1.1784 1.1784 0.9538 0.8882 0.8882 0.6580 0.6580 0.4930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21847.27648045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23126864 PAW double counting = 18965.79746120 -18821.34805418 entropy T*S EENTRO = 0.05108671 eigenvalues EBANDS = -2158.33687780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88801238 eV energy without entropy = -382.93909909 energy(sigma->0) = -382.90504128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8887412E-02 (-0.2554515E-03) number of electron 183.9999980 magnetization augmentation part 6.1419605 magnetization Broyden mixing: rms(total) = 0.98570E-02 rms(broyden)= 0.98390E-02 rms(prec ) = 0.15274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 3.7749 2.5065 1.7830 1.1404 1.1404 0.9393 0.7502 0.7502 0.7010 0.7010 0.5020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21856.99675644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30879353 PAW double counting = 18947.85330626 -18803.39231918 entropy T*S EENTRO = 0.05073559 eigenvalues EBANDS = -2148.71424306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89689979 eV energy without entropy = -382.94763538 energy(sigma->0) = -382.91381165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9616434E-02 (-0.3073473E-03) number of electron 183.9999980 magnetization augmentation part 6.1415449 magnetization Broyden mixing: rms(total) = 0.96315E-02 rms(broyden)= 0.96148E-02 rms(prec ) = 0.12421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 4.5107 2.4892 2.2174 1.1103 1.0935 1.0935 0.9125 0.9125 0.6964 0.6964 0.5662 0.5389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21865.83188042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37612280 PAW double counting = 18935.26048324 -18790.79592503 entropy T*S EENTRO = 0.05165082 eigenvalues EBANDS = -2139.96055112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90651622 eV energy without entropy = -382.95816704 energy(sigma->0) = -382.92373316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8734475E-02 (-0.2028493E-03) number of electron 183.9999980 magnetization augmentation part 6.1411800 magnetization Broyden mixing: rms(total) = 0.78508E-02 rms(broyden)= 0.78419E-02 rms(prec ) = 0.93158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 5.3724 2.5011 2.5011 1.1126 1.1126 1.1183 1.0923 1.0923 0.6939 0.6939 0.6022 0.6022 0.5027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21871.01011192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40061137 PAW double counting = 18930.83853871 -18786.37335421 entropy T*S EENTRO = 0.05051879 eigenvalues EBANDS = -2134.81503692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91525070 eV energy without entropy = -382.96576949 energy(sigma->0) = -382.93209029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7202736E-02 (-0.7946594E-04) number of electron 183.9999980 magnetization augmentation part 6.1412734 magnetization Broyden mixing: rms(total) = 0.79867E-02 rms(broyden)= 0.79784E-02 rms(prec ) = 0.90900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 5.6711 2.5678 2.5678 1.3395 1.3395 1.0724 1.0724 1.0129 0.7448 0.7448 0.6623 0.6623 0.5049 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21873.76821983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40726265 PAW double counting = 18932.73723108 -18788.27225927 entropy T*S EENTRO = 0.05142119 eigenvalues EBANDS = -2132.07147273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92245343 eV energy without entropy = -382.97387462 energy(sigma->0) = -382.93959383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4950199E-02 (-0.2747907E-04) number of electron 183.9999980 magnetization augmentation part 6.1411487 magnetization Broyden mixing: rms(total) = 0.54889E-02 rms(broyden)= 0.54881E-02 rms(prec ) = 0.62856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 6.3144 2.8838 2.4264 1.5279 1.5279 1.1633 1.0084 1.0084 0.9154 0.9154 0.6901 0.6901 0.6793 0.5212 0.5212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21874.70758281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40340422 PAW double counting = 18937.50173541 -18793.03655138 entropy T*S EENTRO = 0.05110742 eigenvalues EBANDS = -2131.13310000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92740363 eV energy without entropy = -382.97851106 energy(sigma->0) = -382.94443944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5349990E-02 (-0.5193078E-04) number of electron 183.9999980 magnetization augmentation part 6.1413533 magnetization Broyden mixing: rms(total) = 0.23895E-02 rms(broyden)= 0.23668E-02 rms(prec ) = 0.28608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 6.8313 3.0517 2.4199 1.6977 1.6977 1.0590 1.0590 1.0797 0.8141 0.8141 0.6873 0.6873 0.8783 0.7462 0.5258 0.5258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21875.45433301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39207777 PAW double counting = 18941.99872027 -18797.53176136 entropy T*S EENTRO = 0.05053528 eigenvalues EBANDS = -2130.38157607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93275362 eV energy without entropy = -382.98328890 energy(sigma->0) = -382.94959872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2296714E-02 (-0.1110914E-04) number of electron 183.9999980 magnetization augmentation part 6.1412022 magnetization Broyden mixing: rms(total) = 0.34219E-02 rms(broyden)= 0.34179E-02 rms(prec ) = 0.38215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5884 7.1385 3.3988 2.2207 2.2207 1.9960 1.2029 0.9861 0.9861 1.0440 1.0440 0.6952 0.6952 0.8658 0.7343 0.7343 0.5203 0.5203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21875.73217787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38875090 PAW double counting = 18944.16881028 -18799.70172822 entropy T*S EENTRO = 0.05042761 eigenvalues EBANDS = -2130.10271653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93505034 eV energy without entropy = -382.98547795 energy(sigma->0) = -382.95185954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1978483E-02 (-0.1025735E-04) number of electron 183.9999980 magnetization augmentation part 6.1411428 magnetization Broyden mixing: rms(total) = 0.19723E-02 rms(broyden)= 0.19718E-02 rms(prec ) = 0.22274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6254 7.4988 3.9793 2.3835 2.3835 1.5040 1.5040 1.0242 1.0242 1.0908 1.0641 1.0641 0.6981 0.6981 0.7787 0.7787 0.7385 0.5222 0.5222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21875.85503111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38333615 PAW double counting = 18945.02962040 -18800.56256609 entropy T*S EENTRO = 0.05055571 eigenvalues EBANDS = -2129.97652737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93702882 eV energy without entropy = -382.98758453 energy(sigma->0) = -382.95388072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9813359E-03 (-0.4205038E-05) number of electron 183.9999980 magnetization augmentation part 6.1410118 magnetization Broyden mixing: rms(total) = 0.10859E-02 rms(broyden)= 0.10835E-02 rms(prec ) = 0.12313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6436 7.7301 4.1263 2.4547 2.4547 1.7163 1.7163 1.0606 1.0606 1.1027 1.1027 1.0099 0.6962 0.6962 0.8633 0.8633 0.7658 0.7658 0.5218 0.5218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21876.00036230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38314213 PAW double counting = 18945.64812454 -18801.18153329 entropy T*S EENTRO = 0.05067921 eigenvalues EBANDS = -2129.83164394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93801016 eV energy without entropy = -382.98868936 energy(sigma->0) = -382.95490323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5876789E-03 (-0.1625512E-05) number of electron 183.9999980 magnetization augmentation part 6.1410577 magnetization Broyden mixing: rms(total) = 0.47179E-03 rms(broyden)= 0.46788E-03 rms(prec ) = 0.59426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6894 8.0178 4.7668 2.5088 2.5088 1.8673 1.8673 1.0545 1.0545 1.1751 1.1751 1.1816 0.6963 0.6963 0.8733 0.8733 0.8351 0.7966 0.7966 0.5218 0.5218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21876.06222643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38208838 PAW double counting = 18944.15120350 -18799.68449650 entropy T*S EENTRO = 0.05075280 eigenvalues EBANDS = -2129.76950307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93859783 eV energy without entropy = -382.98935063 energy(sigma->0) = -382.95551543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3953100E-03 (-0.1384522E-05) number of electron 183.9999980 magnetization augmentation part 6.1410625 magnetization Broyden mixing: rms(total) = 0.33028E-03 rms(broyden)= 0.32940E-03 rms(prec ) = 0.39925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7164 8.2336 5.0285 2.5937 2.5937 2.0127 2.0127 1.0864 1.0864 1.1903 1.1903 1.1588 1.1588 0.9510 0.9510 0.6963 0.6963 0.7821 0.7821 0.7971 0.5218 0.5218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21876.11229631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38192088 PAW double counting = 18943.83352322 -18799.36695177 entropy T*S EENTRO = 0.05072775 eigenvalues EBANDS = -2129.71950041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93899314 eV energy without entropy = -382.98972090 energy(sigma->0) = -382.95590240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1584077E-03 (-0.5279283E-06) number of electron 183.9999980 magnetization augmentation part 6.1410627 magnetization Broyden mixing: rms(total) = 0.32282E-03 rms(broyden)= 0.32271E-03 rms(prec ) = 0.37323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7616 8.5213 5.5274 2.9754 2.5160 2.2183 2.2183 1.3760 1.3760 1.0624 1.0624 1.1072 1.1072 0.6964 0.6964 0.9381 0.9381 0.8008 0.8008 0.8869 0.8869 0.5218 0.5218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21876.13877421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38204957 PAW double counting = 18943.70971489 -18799.24321045 entropy T*S EENTRO = 0.05074398 eigenvalues EBANDS = -2129.69325883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93915155 eV energy without entropy = -382.98989553 energy(sigma->0) = -382.95606621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9470267E-04 (-0.3558296E-06) number of electron 183.9999980 magnetization augmentation part 6.1410532 magnetization Broyden mixing: rms(total) = 0.19410E-03 rms(broyden)= 0.19386E-03 rms(prec ) = 0.22062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7469 8.5612 5.7160 3.1512 2.4599 2.0274 2.0274 1.5509 1.5509 1.0835 1.0835 1.1044 1.1044 0.6964 0.6964 1.0507 1.0135 1.0135 0.7941 0.7941 0.8284 0.8284 0.5218 0.5218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21876.15360810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38206194 PAW double counting = 18943.57483786 -18799.10832352 entropy T*S EENTRO = 0.05072853 eigenvalues EBANDS = -2129.67852645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93924626 eV energy without entropy = -382.98997479 energy(sigma->0) = -382.95615577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3283906E-04 (-0.1548301E-06) number of electron 183.9999980 magnetization augmentation part 6.1410502 magnetization Broyden mixing: rms(total) = 0.10533E-03 rms(broyden)= 0.10481E-03 rms(prec ) = 0.12690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8163 8.6568 6.1713 3.7541 2.5181 2.3481 2.1884 2.1884 1.3421 1.3421 1.0756 1.0756 1.0973 1.0973 1.1422 0.6963 0.6963 0.9427 0.9427 0.7938 0.7938 0.8422 0.8422 0.5218 0.5218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21876.15659211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38205567 PAW double counting = 18943.60231397 -18799.13575600 entropy T*S EENTRO = 0.05071070 eigenvalues EBANDS = -2129.67559481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93927909 eV energy without entropy = -382.98998979 energy(sigma->0) = -382.95618266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3775186E-04 (-0.2030365E-06) number of electron 183.9999980 magnetization augmentation part 6.1410641 magnetization Broyden mixing: rms(total) = 0.10945E-03 rms(broyden)= 0.10938E-03 rms(prec ) = 0.11712E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7949 8.7207 6.4119 3.8528 2.5181 2.5181 2.1634 2.1634 1.3561 1.3561 1.0797 1.0797 1.0933 1.0933 1.0540 0.9743 0.9743 0.6963 0.6963 0.8107 0.8107 0.8017 0.8023 0.8023 0.5218 0.5218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21876.16450557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38206773 PAW double counting = 18943.66222708 -18799.19564345 entropy T*S EENTRO = 0.05071604 eigenvalues EBANDS = -2129.66776217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93931685 eV energy without entropy = -382.99003288 energy(sigma->0) = -382.95622219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4785326E-05 (-0.5557571E-07) number of electron 183.9999980 magnetization augmentation part 6.1410641 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15515.75187790 -Hartree energ DENC = -21876.16706921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38211259 PAW double counting = 18943.70941871 -18799.24286190 entropy T*S EENTRO = 0.05071552 eigenvalues EBANDS = -2129.66522083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93932163 eV energy without entropy = -382.99003715 energy(sigma->0) = -382.95622680 -------------------------------------------------------------------------------------------------------- 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 -57.5353 2 -57.3939 3 -57.9379 4 -57.6752 5 -57.5981 6 -58.1114 7 -93.0078 8 -93.4809 9 -92.9796 10 -92.7232 11 -92.7859 12 -93.1468 13 -93.6223 14 -93.0958 15 -92.7816 16 -92.7184 17 -79.3347 18 -79.6625 19 -80.3982 20 -80.2076 21 -79.5407 22 -79.7208 23 -80.5383 24 -80.3175 25 -71.8902 26 -72.2199 27 -72.2774 28 -71.8971 29 -72.1120 30 -72.2577 31 -41.6675 32 -41.5698 33 -43.3831 34 -41.1908 35 -41.1454 36 -41.2523 37 -41.7359 38 -41.7713 39 -41.7049 40 -44.7257 41 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0.220E-05 0.398E-05 0.294E+02 -.196E+00 -.332E+02 -.318E+02 0.225E+01 0.335E+02 0.232E+01 -.205E+01 -.269E+00 0.501E-04 -.120E-04 0.128E-04 0.154E+02 0.604E+02 -.260E+02 -.165E+02 -.633E+02 0.263E+02 0.112E+01 0.285E+01 -.378E+00 0.464E-04 0.222E-04 -.161E-04 -.304E+02 -.571E+02 -.571E+02 0.316E+02 0.638E+02 0.588E+02 -.119E+01 -.685E+01 -.169E+01 -.244E-04 -.153E-03 -.390E-04 -.783E+02 0.581E+02 -.463E+02 0.840E+02 -.623E+02 0.478E+02 -.567E+01 0.414E+01 -.155E+01 -.121E-03 0.901E-04 -.645E-04 -.719E+02 0.125E+02 0.655E+02 0.770E+02 -.110E+02 -.702E+02 -.514E+01 -.154E+01 0.477E+01 -.805E-04 0.114E-04 0.939E-04 -.365E+02 0.845E+02 -.323E+02 0.385E+02 -.899E+02 0.366E+02 -.194E+01 0.540E+01 -.429E+01 -.410E-04 0.126E-03 -.481E-04 ----------------------------------------------------------------------------------------------- 0.366E+02 -.563E+02 -.309E+02 -.334E-12 -.256E-12 -.142E-13 -.366E+02 0.563E+02 0.309E+02 0.160E-02 -.123E-02 -.833E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.72340 10.50459 5.10967 -0.056103 0.002844 -0.017708 8.28500 7.90069 4.38031 -0.009684 -0.019667 -0.005500 4.37874 9.07967 3.62924 -0.000674 0.000950 -0.001640 19.24052 12.86052 7.08208 -0.279430 -0.436284 -0.005030 16.40484 11.67411 7.32890 0.101801 0.049816 0.167982 17.58461 15.54863 7.07605 0.052023 -0.028574 -0.007500 8.33705 9.76410 4.48112 -0.091282 -0.007271 -0.020748 5.32501 10.67431 3.89682 -0.037351 0.006765 -0.019840 11.05677 10.75152 5.61297 0.074031 -0.109441 0.013038 13.65513 9.44743 5.50042 -0.510452 -0.886093 -0.263124 11.49338 8.37957 7.50773 0.076594 0.276965 -0.224919 18.03381 11.58113 6.45282 0.208800 -0.220564 -0.411929 19.03447 14.57240 6.39581 0.138507 -0.233068 0.060709 18.81786 8.46364 6.30324 -0.000233 0.266449 0.112182 16.85873 6.45166 5.25033 0.065012 0.021725 0.058741 16.71215 7.36709 8.18266 0.076809 0.002579 0.084741 8.71859 10.42056 3.01282 -0.009998 -0.012687 -0.010056 9.51315 10.18524 5.55603 -0.122671 0.070529 0.075947 6.05930 11.19768 2.48387 0.001104 -0.001737 0.014588 4.26208 11.89393 4.30262 0.004075 0.004145 -0.002720 17.79126 11.72150 4.80856 -0.065336 0.041134 0.155255 18.54799 10.03642 6.71706 0.145171 0.061908 0.074233 18.88676 14.32811 4.74525 0.027187 0.071500 0.039463 20.45269 15.40421 6.63050 0.043492 0.206619 -0.121592 12.06284 9.45183 6.22066 0.053580 -0.038770 -0.020420 10.63388 9.16110 8.79036 0.055496 -0.071155 -0.130162 14.04834 11.10865 5.42493 -0.237323 -0.136638 0.091397 17.44394 7.43940 6.58306 0.048798 0.015581 -0.081838 17.77970 7.74267 9.47919 -0.016922 0.023437 -0.004692 17.90866 5.19881 4.68762 -0.000483 0.014109 -0.002022 6.37729 9.93232 5.98749 -0.004198 -0.001006 -0.001218 6.96176 11.52062 5.47212 0.007055 -0.007219 -0.009107 7.95474 10.82869 2.55398 -0.005075 0.005016 -0.014566 8.12934 7.43968 5.36731 -0.003912 0.005558 -0.000424 9.23605 7.51918 3.97849 0.000891 0.004565 0.001393 7.48185 7.55992 3.70917 -0.000866 -0.010669 -0.001278 3.58279 9.20409 2.87903 0.000954 0.000442 -0.003357 3.91220 8.72640 4.56259 0.000242 0.003974 -0.002818 5.04953 8.28197 3.27591 -0.002534 -0.000449 -0.001749 5.50220 11.65440 1.83428 -0.010073 0.006658 -0.003977 3.41193 11.64457 4.69428 -0.016734 -0.010945 0.009766 11.54769 11.13944 4.26217 -0.151461 0.004976 0.017747 11.05981 11.92843 6.54504 0.004065 -0.090248 -0.083683 14.46168 8.51587 6.35458 0.086668 0.107878 -0.076382 13.77566 8.94254 4.06458 -0.154222 0.128645 0.431122 10.55546 7.39373 6.90020 -0.033486 -0.045716 0.096947 12.70242 7.71817 8.08040 -0.057954 0.011588 -0.012819 9.68691 9.49352 8.61099 0.081635 0.012691 0.061237 11.12400 9.77511 9.44060 -0.079042 -0.050229 -0.075153 14.89729 11.31173 4.90772 0.210144 0.577201 0.068884 13.94622 11.57722 6.32929 0.446213 0.193739 -0.372520 18.98793 12.84039 8.15783 0.438832 0.178355 0.071543 20.27146 12.49253 6.91120 -0.139871 0.235697 0.169421 18.15782 12.53325 4.39691 -0.056091 -0.046706 0.163991 16.42003 11.59886 8.44561 0.042872 -0.097250 -0.719224 15.98129 10.76220 6.85511 -0.466004 0.407692 0.626730 15.85306 12.58650 7.02338 -0.007891 -0.387538 0.134318 17.56289 16.55669 6.63495 -0.005938 0.027935 -0.014603 17.64551 15.66408 8.16911 0.017470 -0.008884 0.014363 16.61982 15.07141 6.84846 0.029056 -0.034151 -0.018323 19.11836 15.07557 4.17381 0.002825 0.057900 -0.093594 20.45102 16.08762 7.31414 0.053555 0.140959 0.070727 19.15201 8.37845 4.85063 0.010748 -0.066863 -0.029558 19.99024 8.06948 7.13151 0.041034 -0.110592 -0.015609 15.60825 5.81311 5.74394 -0.031328 -0.021420 0.008024 16.61377 7.31288 4.06098 -0.005920 0.009870 -0.017085 15.61047 8.35995 8.31045 -0.012920 0.011284 0.016070 16.18967 5.98026 8.35231 0.009931 -0.008833 0.003071 17.95897 8.71844 9.70863 0.014873 -0.090177 -0.002013 18.58841 7.16335 9.68699 0.033108 0.019265 0.008745 18.64756 5.42122 4.02414 -0.014424 -0.002152 0.009075 18.19434 4.44106 5.30412 -0.006769 0.004058 -0.010952 ----------------------------------------------------------------------------------- total drift: 0.009562 -0.034089 -0.017108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9393216315 eV energy without entropy= -382.9900371466 energy(sigma->0) = -382.95622680 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.671 1.497 0.013 2.181 5 0.670 1.498 0.017 2.185 6 0.671 1.504 0.017 2.192 7 0.668 0.964 0.337 1.968 8 0.672 0.959 0.318 1.949 9 0.679 0.961 0.268 1.907 10 0.682 0.988 0.240 1.911 11 0.678 0.974 0.229 1.881 12 0.668 0.963 0.337 1.969 13 0.672 0.963 0.321 1.956 14 0.673 0.963 0.273 1.910 15 0.679 0.980 0.235 1.894 16 0.680 0.981 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.237 2.975 0.005 4.217 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.243 2.945 0.010 4.198 22 1.233 2.978 0.004 4.215 23 1.243 2.952 0.010 4.205 24 1.246 2.947 0.011 4.204 25 0.974 2.188 0.006 3.168 26 0.963 2.230 0.014 3.207 27 0.972 2.236 0.015 3.222 28 0.974 2.193 0.006 3.174 29 0.961 2.241 0.014 3.215 30 0.964 2.233 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 0.155 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 0.151 0.001 0.000 0.152 44 0.151 0.001 0.000 0.152 45 0.148 0.001 0.000 0.148 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.164 50 0.161 0.004 0.000 0.165 51 0.159 0.004 0.000 0.163 52 0.159 0.002 0.000 0.161 53 0.157 0.002 0.000 0.159 54 0.148 0.006 0.000 0.154 55 0.157 0.002 0.000 0.159 56 0.159 0.002 0.000 0.161 57 0.161 0.002 0.000 0.163 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 0.155 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 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 0.166 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 563062. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8030. 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): 662.667 User time (sec): 592.139 System time (sec): 70.528 Elapsed time (sec): 664.197 Maximum memory used (kb): 1291512. Average memory used (kb): N/A Minor page faults: 379854 Major page faults: 0 Voluntary context switches: 11373