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 00:07:29 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 0.340- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.276 0.395 0.292- 34 1.10 36 1.10 35 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 0.637 0.641 0.472- 53 1.09 52 1.10 12 1.82 13 1.85 5 0.549 0.588 0.485- 55 1.10 56 1.11 57 1.12 12 1.77 6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.278 0.488 0.299- 17 1.65 18 1.66 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.369 0.537 0.374- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.455 0.468 0.371- 45 1.44 44 1.50 25 1.69 27 1.80 11 0.384 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.74 12 0.600 0.578 0.426- 22 1.63 21 1.67 5 1.77 4 1.82 13 0.634 0.727 0.428- 24 1.66 23 1.68 4 1.85 6 1.88 14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.562 0.322 0.350- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.557 0.369 0.545- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.290 0.521 0.201- 33 0.98 7 1.65 18 0.318 0.509 0.370- 9 1.65 7 1.66 19 0.202 0.560 0.165- 40 0.97 8 1.67 20 0.142 0.595 0.286- 41 0.97 8 1.67 21 0.594 0.585 0.316- 54 0.99 12 1.67 22 0.616 0.502 0.448- 12 1.63 14 1.65 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.681 0.769 0.443- 62 0.97 13 1.66 25 0.404 0.474 0.417- 10 1.69 11 1.74 9 1.75 26 0.355 0.458 0.584- 48 1.02 49 1.02 11 1.72 27 0.468 0.556 0.364- 51 1.02 50 1.06 10 1.80 28 0.582 0.372 0.439- 14 1.73 16 1.76 15 1.76 29 0.592 0.387 0.632- 69 1.02 70 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.72 31 0.212 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 0.357- 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 0.312- 20 0.97 42 0.386 0.557 0.285- 9 1.49 43 0.368 0.596 0.436- 9 1.49 44 0.482 0.422 0.427- 10 1.50 45 0.461 0.454 0.277- 10 1.44 46 0.352 0.371 0.459- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.574- 26 1.02 49 0.371 0.489 0.628- 26 1.02 50 0.500 0.567 0.336- 27 1.06 51 0.474 0.576 0.425- 27 1.02 52 0.632 0.642 0.545- 4 1.10 53 0.671 0.622 0.460- 4 1.09 54 0.607 0.627 0.293- 21 0.99 55 0.542 0.574 0.555- 5 1.10 56 0.534 0.542 0.455- 5 1.11 57 0.527 0.631 0.465- 5 1.12 58 0.586 0.828 0.443- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.638 0.754 0.279- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.324- 14 1.50 64 0.666 0.404 0.476- 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 0.553- 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 0.269- 30 1.02 72 0.607 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) 0.223916120 0.525284570 0.340359460 0.275920850 0.395109460 0.291527330 0.145696440 0.454016710 0.241613800 0.637025160 0.640817240 0.471962290 0.548735270 0.587686200 0.484943490 0.586318470 0.777689310 0.472147280 0.277899680 0.488310790 0.298608790 0.177249440 0.533738580 0.259338070 0.369394230 0.537309290 0.374429440 0.454801360 0.468412920 0.370756430 0.383586930 0.420406360 0.499320180 0.599617490 0.577747030 0.426345840 0.634026490 0.727092510 0.427546930 0.627057410 0.423914120 0.420750220 0.562327330 0.322374150 0.350452250 0.557005820 0.368549740 0.545195790 0.290456330 0.521304420 0.200740830 0.317885020 0.508764430 0.369596510 0.201761390 0.559711170 0.165176580 0.141904620 0.594774650 0.286321890 0.593604340 0.584926300 0.315898640 0.616352380 0.502251140 0.448342170 0.629623830 0.716310170 0.316851330 0.681426390 0.768649070 0.443071290 0.403568220 0.474320580 0.417183540 0.354631240 0.458122100 0.584243000 0.468172710 0.556243800 0.363739450 0.581824240 0.371983440 0.439232030 0.592367890 0.387325190 0.632014740 0.597217240 0.259993240 0.313014040 0.212345000 0.496631460 0.398824830 0.231801730 0.576081770 0.364535560 0.264938410 0.541473520 0.169979790 0.270767490 0.372091270 0.357347220 0.307636000 0.376027320 0.264808460 0.249142490 0.377976580 0.246869150 0.119186130 0.460228250 0.191565570 0.130175890 0.436280780 0.303841350 0.168119150 0.414215640 0.218027010 0.183236870 0.582689970 0.121883040 0.113510980 0.582476130 0.312427830 0.385595830 0.557438500 0.284803250 0.368230710 0.596220920 0.435612920 0.482305540 0.422066070 0.426922900 0.460746880 0.454469950 0.277442600 0.352215140 0.371147020 0.458935130 0.423210280 0.386061150 0.538276660 0.322947550 0.474607490 0.573543520 0.370541110 0.488543870 0.628490200 0.500069240 0.566585500 0.336346220 0.473553490 0.576177690 0.425083190 0.632045240 0.641983700 0.544903880 0.670744980 0.622074640 0.459796640 0.606644920 0.627297320 0.293114930 0.541564330 0.573588320 0.554623740 0.533805630 0.542331080 0.455038480 0.527375810 0.631252130 0.464578580 0.585544370 0.828134340 0.442727640 0.588355580 0.783186400 0.545100710 0.554227100 0.753552390 0.456996490 0.637612990 0.753871040 0.278964370 0.681846290 0.803656240 0.487720800 0.638601320 0.419068050 0.323965390 0.666260040 0.403787630 0.475610280 0.520445610 0.290700770 0.383231810 0.554006150 0.365619140 0.270900740 0.520216110 0.417923150 0.552772060 0.539846080 0.299121990 0.557229340 0.598857770 0.436065500 0.647445120 0.619535720 0.358111820 0.645747390 0.621789090 0.271087100 0.268842620 0.606702460 0.222260660 0.354207050 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) 0.22391612 0.52528457 0.34035946 0.27592085 0.39510946 0.29152733 0.14569644 0.45401671 0.24161380 0.63702516 0.64081724 0.47196229 0.54873527 0.58768620 0.48494349 0.58631847 0.77768931 0.47214728 0.27789968 0.48831079 0.29860879 0.17724944 0.53373858 0.25933807 0.36939423 0.53730929 0.37442944 0.45480136 0.46841292 0.37075643 0.38358693 0.42040636 0.49932018 0.59961749 0.57774703 0.42634584 0.63402649 0.72709251 0.42754693 0.62705741 0.42391412 0.42075022 0.56232733 0.32237415 0.35045225 0.55700582 0.36854974 0.54519579 0.29045633 0.52130442 0.20074083 0.31788502 0.50876443 0.36959651 0.20176139 0.55971117 0.16517658 0.14190462 0.59477465 0.28632189 0.59360434 0.58492630 0.31589864 0.61635238 0.50225114 0.44834217 0.62962383 0.71631017 0.31685133 0.68142639 0.76864907 0.44307129 0.40356822 0.47432058 0.41718354 0.35463124 0.45812210 0.58424300 0.46817271 0.55624380 0.36373945 0.58182424 0.37198344 0.43923203 0.59236789 0.38732519 0.63201474 0.59721724 0.25999324 0.31301404 0.21234500 0.49663146 0.39882483 0.23180173 0.57608177 0.36453556 0.26493841 0.54147352 0.16997979 0.27076749 0.37209127 0.35734722 0.30763600 0.37602732 0.26480846 0.24914249 0.37797658 0.24686915 0.11918613 0.46022825 0.19156557 0.13017589 0.43628078 0.30384135 0.16811915 0.41421564 0.21802701 0.18323687 0.58268997 0.12188304 0.11351098 0.58247613 0.31242783 0.38559583 0.55743850 0.28480325 0.36823071 0.59622092 0.43561292 0.48230554 0.42206607 0.42692290 0.46074688 0.45446995 0.27744260 0.35221514 0.37114702 0.45893513 0.42321028 0.38606115 0.53827666 0.32294755 0.47460749 0.57354352 0.37054111 0.48854387 0.62849020 0.50006924 0.56658550 0.33634622 0.47355349 0.57617769 0.42508319 0.63204524 0.64198370 0.54490388 0.67074498 0.62207464 0.45979664 0.60664492 0.62729732 0.29311493 0.54156433 0.57358832 0.55462374 0.53380563 0.54233108 0.45503848 0.52737581 0.63125213 0.46457858 0.58554437 0.82813434 0.44272764 0.58835558 0.78318640 0.54510071 0.55422710 0.75355239 0.45699649 0.63761299 0.75387104 0.27896437 0.68184629 0.80365624 0.48772080 0.63860132 0.41906805 0.32396539 0.66626004 0.40378763 0.47561028 0.52044561 0.29070077 0.38323181 0.55400615 0.36561914 0.27090074 0.52021611 0.41792315 0.55277206 0.53984608 0.29912199 0.55722934 0.59885777 0.43606550 0.64744512 0.61953572 0.35811182 0.64574739 0.62178909 0.27108710 0.26884262 0.60670246 0.22226066 0.35420705 position of ions in cartesian coordinates (Angst): 6.71748360 10.50569140 5.10539190 8.27762550 7.90218920 4.37290995 4.37089320 9.08033420 3.62420700 19.11075480 12.81634480 7.07943435 16.46205810 11.75372400 7.27415235 17.58955410 15.55378620 7.08220920 8.33699040 9.76621580 4.47913185 5.31748320 10.67477160 3.89007105 11.08182690 10.74618580 5.61644160 13.64404080 9.36825840 5.56134645 11.50760790 8.40812720 7.48980270 17.98852470 11.55494060 6.39518760 19.02079470 14.54185020 6.41320395 18.81172230 8.47828240 6.31125330 16.86981990 6.44748300 5.25678375 16.71017460 7.37099480 8.17793685 8.71368990 10.42608840 3.01111245 9.53655060 10.17528860 5.54394765 6.05284170 11.19422340 2.47764870 4.25713860 11.89549300 4.29482835 17.80813020 11.69852600 4.73847960 18.49057140 10.04502280 6.72513255 18.88871490 14.32620340 4.75276995 20.44279170 15.37298140 6.64606935 12.10704660 9.48641160 6.25775310 10.63893720 9.16244200 8.76364500 14.04518130 11.12487600 5.45609175 17.45472720 7.43966880 6.58848045 17.77103670 7.74650380 9.48022110 17.91651720 5.19986480 4.69521060 6.37035000 9.93262920 5.98237245 6.95405190 11.52163540 5.46803340 7.94815230 10.82947040 2.54969685 8.12302470 7.44182540 5.36020830 9.22908000 7.52054640 3.97212690 7.47427470 7.55953160 3.70303725 3.57558390 9.20456500 2.87348355 3.90527670 8.72561560 4.55762025 5.04357450 8.28431280 3.27040515 5.49710610 11.65379940 1.82824560 3.40532940 11.64952260 4.68641745 11.56787490 11.14877000 4.27204875 11.04692130 11.92441840 6.53419380 14.46916620 8.44132140 6.40384350 13.82240640 9.08939900 4.16163900 10.56645420 7.42294040 6.88402695 12.69630840 7.72122300 8.07414990 9.68842650 9.49214980 8.60315280 11.11623330 9.77087740 9.42735300 15.00207720 11.33171000 5.04519330 14.20660470 11.52355380 6.37624785 18.96135720 12.83967400 8.17355820 20.12234940 12.44149280 6.89694960 18.19934760 12.54594640 4.39672395 16.24692990 11.47176640 8.31935610 16.01416890 10.84662160 6.82557720 15.82127430 12.62504260 6.96867870 17.56633110 16.56268680 6.64091460 17.65066740 15.66372800 8.17651065 16.62681300 15.07104780 6.85494735 19.12838970 15.07742080 4.18446555 20.45538870 16.07312480 7.31581200 19.15803960 8.38136100 4.85948085 19.98780120 8.07575260 7.13415420 15.61336830 5.81401540 5.74847715 16.62018450 7.31238280 4.06351110 15.60648330 8.35846300 8.29158090 16.19538240 5.98243980 8.35844010 17.96573310 8.72131000 9.71167680 18.58607160 7.16223640 9.68621085 18.65367270 5.42174200 4.03263930 18.20107380 4.44521320 5.31310575 -------------------------------------------------------------------------------------------------------- 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 563053. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8021. 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 2416 Maximum index for augmentation-charges 1421 (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) : 0.1452831E+04 (-0.4427247E+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 = 15606.29858400 -Hartree energ DENC = -21118.92579200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.82974611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00830231 eigenvalues EBANDS = -1105.22947777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.83131482 eV energy without entropy = 1452.82301252 energy(sigma->0) = 1452.82854739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221171E+04 (-0.1145061E+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 = 15606.29858400 -Hartree energ DENC = -21118.92579200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.82974611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06215773 eigenvalues EBANDS = -2326.45383624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.66081178 eV energy without entropy = 231.59865405 energy(sigma->0) = 231.64009254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5909727E+03 (-0.5875620E+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 = 15606.29858400 -Hartree energ DENC = -21118.92579200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.82974611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02572577 eigenvalues EBANDS = -2917.39011993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.31190386 eV energy without entropy = -359.33762964 energy(sigma->0) = -359.32047912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7264458E+02 (-0.7234697E+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 = 15606.29858400 -Hartree energ DENC = -21118.92579200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.82974611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03440048 eigenvalues EBANDS = -2990.04337522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.95648445 eV energy without entropy = -431.99088493 energy(sigma->0) = -431.96795128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1656536E+01 (-0.1653460E+01) number of electron 183.9999924 magnetization augmentation part 8.2524251 magnetization Broyden mixing: rms(total) = 0.42742E+01 rms(broyden)= 0.42718E+01 rms(prec ) = 0.44335E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21118.92579200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.82974611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03485769 eigenvalues EBANDS = -2991.70036876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.61302078 eV energy without entropy = -433.64787846 energy(sigma->0) = -433.62464001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4574507E+02 (-0.1469994E+02) number of electron 183.9999948 magnetization augmentation part 6.3593724 magnetization Broyden mixing: rms(total) = 0.20894E+01 rms(broyden)= 0.20886E+01 rms(prec ) = 0.21274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 1.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21546.60741755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.95960867 PAW double counting = 10180.97249269 -10035.47881732 entropy T*S EENTRO = 0.04321481 eigenvalues EBANDS = -2538.29731669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.86794579 eV energy without entropy = -387.91116059 energy(sigma->0) = -387.88235072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3461606E+01 (-0.1313584E+01) number of electron 183.9999951 magnetization augmentation part 6.0771877 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21689.59412512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.06805388 PAW double counting = 15161.80833649 -15017.03759286 entropy T*S EENTRO = 0.02396789 eigenvalues EBANDS = -2399.21526942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.40633954 eV energy without entropy = -384.43030743 energy(sigma->0) = -384.41432884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1453185E+01 (-0.2068431E+00) number of electron 183.9999949 magnetization augmentation part 6.1677895 magnetization Broyden mixing: rms(total) = 0.43390E+00 rms(broyden)= 0.43384E+00 rms(prec ) = 0.45363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 2.2491 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21764.50925733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.05217184 PAW double counting = 17446.94649574 -17302.39823874 entropy T*S EENTRO = 0.05063842 eigenvalues EBANDS = -2326.63525445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95315492 eV energy without entropy = -383.00379334 energy(sigma->0) = -382.97003440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5309522E+00 (-0.8562782E-01) number of electron 183.9999950 magnetization augmentation part 6.1476223 magnetization Broyden mixing: rms(total) = 0.11812E+00 rms(broyden)= 0.11800E+00 rms(prec ) = 0.13746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 2.3120 1.0431 1.0431 0.8985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21847.20215050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04039206 PAW double counting = 19122.69893854 -18978.44365368 entropy T*S EENTRO = 0.02714276 eigenvalues EBANDS = -2247.08316148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42220270 eV energy without entropy = -382.44934546 energy(sigma->0) = -382.43125029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6071152E-01 (-0.3386293E-01) number of electron 183.9999950 magnetization augmentation part 6.1314202 magnetization Broyden mixing: rms(total) = 0.10433E+00 rms(broyden)= 0.10414E+00 rms(prec ) = 0.12163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1717 2.3126 1.1277 0.9506 0.7338 0.7338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21867.88231342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65432491 PAW double counting = 19242.61914261 -19098.35003799 entropy T*S EENTRO = 0.03235534 eigenvalues EBANDS = -2226.97525224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36149119 eV energy without entropy = -382.39384653 energy(sigma->0) = -382.37227630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2844683E-01 (-0.1894028E-01) number of electron 183.9999950 magnetization augmentation part 6.1331002 magnetization Broyden mixing: rms(total) = 0.94303E-01 rms(broyden)= 0.94096E-01 rms(prec ) = 0.10960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2027 2.2251 1.4607 1.1386 1.1386 0.9178 0.3355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21875.73039583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79373264 PAW double counting = 19249.03131540 -19104.73621029 entropy T*S EENTRO = 0.04467099 eigenvalues EBANDS = -2219.27644688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33304436 eV energy without entropy = -382.37771535 energy(sigma->0) = -382.34793469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2172701E-01 (-0.7946974E-02) number of electron 183.9999950 magnetization augmentation part 6.1309726 magnetization Broyden mixing: rms(total) = 0.12257E+00 rms(broyden)= 0.12230E+00 rms(prec ) = 0.13806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 2.0313 1.9251 1.1025 1.1025 0.7442 0.4784 0.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21893.23312097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05482552 PAW double counting = 19224.14135186 -19079.77858771 entropy T*S EENTRO = 0.05519988 eigenvalues EBANDS = -2202.09127553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31131735 eV energy without entropy = -382.36651723 energy(sigma->0) = -382.32971731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2643502E-01 (-0.7572864E-02) number of electron 183.9999950 magnetization augmentation part 6.1312856 magnetization Broyden mixing: rms(total) = 0.49138E-01 rms(broyden)= 0.48854E-01 rms(prec ) = 0.62055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1276 2.2556 2.2556 1.1133 1.1133 0.7966 0.7966 0.3448 0.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21900.25111287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16927202 PAW double counting = 19216.88696126 -19072.50732088 entropy T*S EENTRO = 0.05042759 eigenvalues EBANDS = -2195.17339905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28488233 eV energy without entropy = -382.33530992 energy(sigma->0) = -382.30169153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6039902E-02 (-0.3426897E-02) number of electron 183.9999950 magnetization augmentation part 6.1273621 magnetization Broyden mixing: rms(total) = 0.59543E-01 rms(broyden)= 0.59447E-01 rms(prec ) = 0.69805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0953 2.3558 2.3558 1.0639 1.0639 0.9352 0.9352 0.4884 0.3294 0.3294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21914.14103918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40718999 PAW double counting = 19216.31306131 -19071.91062866 entropy T*S EENTRO = 0.04995196 eigenvalues EBANDS = -2181.53766744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27884243 eV energy without entropy = -382.32879439 energy(sigma->0) = -382.29549308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3726832E-02 (-0.1709681E-02) number of electron 183.9999950 magnetization augmentation part 6.1264955 magnetization Broyden mixing: rms(total) = 0.29228E-01 rms(broyden)= 0.28979E-01 rms(prec ) = 0.39145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 2.6480 2.6480 1.1241 1.1241 0.9114 0.9114 0.8911 0.4047 0.3301 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21921.41829228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51122114 PAW double counting = 19209.53637240 -19065.12391079 entropy T*S EENTRO = 0.05083859 eigenvalues EBANDS = -2174.37163426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27511560 eV energy without entropy = -382.32595419 energy(sigma->0) = -382.29206180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1164407E-02 (-0.6119861E-03) number of electron 183.9999950 magnetization augmentation part 6.1250891 magnetization Broyden mixing: rms(total) = 0.19373E-01 rms(broyden)= 0.19317E-01 rms(prec ) = 0.26475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 3.1262 2.5293 1.1970 1.1970 0.9721 0.9721 1.0432 0.7879 0.4048 0.3284 0.3284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21933.99505508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66648624 PAW double counting = 19192.23335479 -19047.80057351 entropy T*S EENTRO = 0.04945808 eigenvalues EBANDS = -2161.97024012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27628001 eV energy without entropy = -382.32573809 energy(sigma->0) = -382.29276603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7845830E-02 (-0.5303856E-03) number of electron 183.9999950 magnetization augmentation part 6.1244864 magnetization Broyden mixing: rms(total) = 0.18632E-01 rms(broyden)= 0.18617E-01 rms(prec ) = 0.23181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2566 3.8730 2.4987 1.4803 1.4803 1.0560 1.0560 0.9177 0.9177 0.7222 0.4217 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21943.91451539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76063789 PAW double counting = 19177.58709077 -19033.14611525 entropy T*S EENTRO = 0.04934017 eigenvalues EBANDS = -2152.16085362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28412584 eV energy without entropy = -382.33346600 energy(sigma->0) = -382.30057256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1114135E-01 (-0.3838638E-03) number of electron 183.9999950 magnetization augmentation part 6.1244189 magnetization Broyden mixing: rms(total) = 0.89837E-02 rms(broyden)= 0.89030E-02 rms(prec ) = 0.11598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 4.6013 2.4625 2.1616 1.2316 1.1107 1.1107 0.9707 0.9707 0.8597 0.7260 0.4236 0.3278 0.3278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21953.69360501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82167174 PAW double counting = 19161.33282022 -19016.88451625 entropy T*S EENTRO = 0.04991103 eigenvalues EBANDS = -2142.46183851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29526719 eV energy without entropy = -382.34517821 energy(sigma->0) = -382.31190419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9129135E-02 (-0.2098807E-03) number of electron 183.9999950 magnetization augmentation part 6.1244997 magnetization Broyden mixing: rms(total) = 0.75791E-02 rms(broyden)= 0.75741E-02 rms(prec ) = 0.89432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 5.1393 2.3920 2.3920 1.2718 1.2718 1.0469 1.0469 0.9665 0.8271 0.8271 0.7147 0.4229 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21958.49471350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84451348 PAW double counting = 19160.82337687 -19016.37483894 entropy T*S EENTRO = 0.04987969 eigenvalues EBANDS = -2137.69290352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30439632 eV energy without entropy = -382.35427601 energy(sigma->0) = -382.32102288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5497341E-02 (-0.5169024E-04) number of electron 183.9999950 magnetization augmentation part 6.1239578 magnetization Broyden mixing: rms(total) = 0.69265E-02 rms(broyden)= 0.69225E-02 rms(prec ) = 0.79528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 5.5684 2.5693 2.5693 1.3970 1.3970 0.9356 0.9356 1.1114 0.9484 0.9484 0.8117 0.8117 0.4225 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21960.27347312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84965261 PAW double counting = 19164.74119080 -19020.29303661 entropy T*S EENTRO = 0.04978706 eigenvalues EBANDS = -2135.92430400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30989366 eV energy without entropy = -382.35968073 energy(sigma->0) = -382.32648935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5324889E-02 (-0.2758012E-04) number of electron 183.9999950 magnetization augmentation part 6.1240105 magnetization Broyden mixing: rms(total) = 0.29950E-02 rms(broyden)= 0.29837E-02 rms(prec ) = 0.37711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 6.4252 2.9382 2.3674 1.3270 1.3270 1.3045 1.0581 1.0581 0.9811 0.9811 0.8781 0.8781 0.7241 0.4228 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21961.51788676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84464651 PAW double counting = 19169.85559654 -19025.40683831 entropy T*S EENTRO = 0.04961355 eigenvalues EBANDS = -2134.68063968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31521855 eV energy without entropy = -382.36483210 energy(sigma->0) = -382.33175640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4255654E-02 (-0.2370092E-04) number of electron 183.9999950 magnetization augmentation part 6.1240235 magnetization Broyden mixing: rms(total) = 0.19236E-02 rms(broyden)= 0.19149E-02 rms(prec ) = 0.24343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 7.0067 3.4860 2.3004 2.3004 1.2313 1.2313 1.1383 1.1383 0.9953 0.9953 0.8609 0.8609 0.8637 0.7399 0.4228 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21962.34748760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83752713 PAW double counting = 19170.81038562 -19026.36094123 entropy T*S EENTRO = 0.04965659 eigenvalues EBANDS = -2133.84890431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31947420 eV energy without entropy = -382.36913079 energy(sigma->0) = -382.33602640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3721594E-02 (-0.2137608E-04) number of electron 183.9999950 magnetization augmentation part 6.1239356 magnetization Broyden mixing: rms(total) = 0.13855E-02 rms(broyden)= 0.13838E-02 rms(prec ) = 0.16392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 7.3694 3.7489 2.3704 2.3704 1.2757 1.2757 1.0943 1.0943 1.0514 1.0514 0.8841 0.8841 0.9099 0.7938 0.7938 0.4227 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21962.78622846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83117819 PAW double counting = 19173.59068684 -19029.14138298 entropy T*S EENTRO = 0.04969805 eigenvalues EBANDS = -2133.40743704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32319580 eV energy without entropy = -382.37289385 energy(sigma->0) = -382.33976181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1006848E-02 (-0.3527031E-05) number of electron 183.9999950 magnetization augmentation part 6.1238422 magnetization Broyden mixing: rms(total) = 0.97583E-03 rms(broyden)= 0.97509E-03 rms(prec ) = 0.11733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6283 7.7878 4.0892 2.5563 2.5563 1.5490 1.5490 1.1236 1.1236 0.9928 0.9928 0.9439 0.9439 1.0136 0.9472 0.9472 0.7432 0.4227 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21962.92365890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83059214 PAW double counting = 19173.85186384 -19029.40260970 entropy T*S EENTRO = 0.04966269 eigenvalues EBANDS = -2133.27034231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32420265 eV energy without entropy = -382.37386534 energy(sigma->0) = -382.34075688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1148363E-02 (-0.5497302E-05) number of electron 183.9999950 magnetization augmentation part 6.1239037 magnetization Broyden mixing: rms(total) = 0.54378E-03 rms(broyden)= 0.54220E-03 rms(prec ) = 0.65824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6447 8.0460 4.6850 2.5684 2.5684 1.9377 1.1339 1.1339 1.2576 1.2576 1.0088 1.0088 0.9221 0.9221 0.8825 0.8825 0.8491 0.7513 0.4227 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21962.99935971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82799170 PAW double counting = 19172.21926955 -19027.76993056 entropy T*S EENTRO = 0.04969418 eigenvalues EBANDS = -2133.19330577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32535101 eV energy without entropy = -382.37504519 energy(sigma->0) = -382.34191574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2606019E-03 (-0.6122749E-06) number of electron 183.9999950 magnetization augmentation part 6.1238768 magnetization Broyden mixing: rms(total) = 0.39317E-03 rms(broyden)= 0.39254E-03 rms(prec ) = 0.47808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6323 8.1048 4.8178 2.5673 2.5673 1.7927 1.1602 1.1602 1.2467 1.2467 1.1439 1.1439 0.9716 0.9716 0.8785 0.8785 0.9219 0.8686 0.7577 0.4227 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21963.05285212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82848992 PAW double counting = 19172.51817430 -19028.06905134 entropy T*S EENTRO = 0.04967918 eigenvalues EBANDS = -2133.14034114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32561161 eV energy without entropy = -382.37529080 energy(sigma->0) = -382.34217134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1504541E-03 (-0.4466069E-06) number of electron 183.9999950 magnetization augmentation part 6.1238527 magnetization Broyden mixing: rms(total) = 0.34206E-03 rms(broyden)= 0.34183E-03 rms(prec ) = 0.40610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6867 8.4063 5.3634 2.9078 2.5134 2.0113 1.6247 1.2042 1.2042 1.2079 1.0165 1.0165 1.1021 1.1021 0.9143 0.9143 0.9640 0.9037 0.9037 0.7477 0.4227 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21963.07267824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82854770 PAW double counting = 19172.48529633 -19028.03626092 entropy T*S EENTRO = 0.04967494 eigenvalues EBANDS = -2133.12063148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32576207 eV energy without entropy = -382.37543701 energy(sigma->0) = -382.34232038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1632687E-03 (-0.4954246E-06) number of electron 183.9999950 magnetization augmentation part 6.1238352 magnetization Broyden mixing: rms(total) = 0.23533E-03 rms(broyden)= 0.23497E-03 rms(prec ) = 0.26832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7060 8.5672 5.6243 3.1466 2.4086 2.4086 1.4940 1.2700 1.2700 1.1099 1.1099 1.2564 1.2564 0.9785 0.9785 0.9115 0.9115 0.9236 0.9236 0.8591 0.7521 0.4227 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21963.09675139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82851576 PAW double counting = 19172.20826765 -19027.75921513 entropy T*S EENTRO = 0.04966776 eigenvalues EBANDS = -2133.09669957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32592533 eV energy without entropy = -382.37559309 energy(sigma->0) = -382.34248125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5698768E-04 (-0.2665348E-06) number of electron 183.9999950 magnetization augmentation part 6.1238551 magnetization Broyden mixing: rms(total) = 0.20785E-03 rms(broyden)= 0.20741E-03 rms(prec ) = 0.23478E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7236 8.6551 5.8688 3.3065 2.4668 2.4668 1.8836 1.3029 1.3029 1.1922 1.1922 1.2530 1.2530 0.3279 0.3279 0.4227 0.9896 0.9896 1.0057 1.0057 0.9089 0.9089 0.8324 0.7599 0.7444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21963.10269460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82831005 PAW double counting = 19172.16221101 -19027.71310736 entropy T*S EENTRO = 0.04968224 eigenvalues EBANDS = -2133.09067326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32598232 eV energy without entropy = -382.37566456 energy(sigma->0) = -382.34254307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3557723E-04 (-0.2363431E-06) number of electron 183.9999950 magnetization augmentation part 6.1238806 magnetization Broyden mixing: rms(total) = 0.16243E-03 rms(broyden)= 0.16209E-03 rms(prec ) = 0.17419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7093 8.6457 6.0939 3.3343 2.4569 2.4569 2.3107 1.3516 1.3516 1.1056 1.1056 0.3279 0.3279 0.4227 1.2134 1.0005 1.0005 1.0733 1.0733 0.9826 0.9826 0.8938 0.8938 0.7912 0.7912 0.7442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21963.10351663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82809814 PAW double counting = 19172.25292545 -19027.80377038 entropy T*S EENTRO = 0.04967073 eigenvalues EBANDS = -2133.08971480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32601790 eV energy without entropy = -382.37568862 energy(sigma->0) = -382.34257481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9744499E-05 (-0.8016936E-07) number of electron 183.9999950 magnetization augmentation part 6.1238806 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.29858400 -Hartree energ DENC = -21963.10542615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82818455 PAW double counting = 19172.34581593 -19027.89666907 entropy T*S EENTRO = 0.04966578 eigenvalues EBANDS = -2133.08788827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32602764 eV energy without entropy = -382.37569342 energy(sigma->0) = -382.34258290 -------------------------------------------------------------------------------------------------------- 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 -57.5357 2 -57.3833 3 -57.9367 4 -57.5406 5 -57.5845 6 -58.0073 7 -93.0092 8 -93.4812 9 -92.9389 10 -92.7058 11 -92.7431 12 -93.0947 13 -93.5804 14 -93.2294 15 -92.8686 16 -92.8156 17 -79.3054 18 -79.6097 19 -80.3953 20 -80.2126 21 -79.6328 22 -79.9376 23 -80.4928 24 -80.2897 25 -71.9794 26 -72.2227 27 -72.0009 28 -71.9991 29 -72.2190 30 -72.3492 31 -41.6547 32 -41.5604 33 -43.3504 34 -41.1790 35 -41.1385 36 -41.2412 37 -41.7368 38 -41.7688 39 -41.7021 40 -44.7173 41 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-.362E-03 0.210E-03 0.293E+02 0.689E-01 -.333E+02 -.317E+02 0.203E+01 0.336E+02 0.234E+01 -.204E+01 -.243E+00 0.537E-03 -.322E-03 0.115E-03 0.152E+02 0.607E+02 -.262E+02 -.163E+02 -.635E+02 0.266E+02 0.110E+01 0.286E+01 -.407E+00 0.373E-03 0.168E-03 -.123E-03 -.315E+02 -.567E+02 -.573E+02 0.328E+02 0.633E+02 0.589E+02 -.129E+01 -.678E+01 -.169E+01 -.837E-04 -.777E-03 -.222E-03 -.780E+02 0.579E+02 -.461E+02 0.833E+02 -.618E+02 0.475E+02 -.555E+01 0.405E+01 -.150E+01 -.546E-03 0.332E-03 -.299E-03 -.721E+02 0.126E+02 0.656E+02 0.773E+02 -.110E+02 -.705E+02 -.517E+01 -.155E+01 0.480E+01 -.685E-03 -.131E-03 0.712E-03 -.367E+02 0.846E+02 -.326E+02 0.387E+02 -.901E+02 0.370E+02 -.195E+01 0.542E+01 -.434E+01 -.269E-03 0.836E-03 -.488E-03 ----------------------------------------------------------------------------------------------- 0.300E+02 -.533E+02 -.330E+02 0.256E-12 0.313E-12 0.114E-12 -.301E+02 0.533E+02 0.330E+02 0.107E-01 -.186E-01 0.131E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71748 10.50569 5.10539 0.013996 -0.019632 -0.010922 8.27763 7.90219 4.37291 0.003137 -0.011686 0.011552 4.37089 9.08033 3.62421 0.004640 -0.003419 0.002311 19.11075 12.81634 7.07943 0.873956 0.467294 0.135309 16.46206 11.75372 7.27415 -2.756508 -0.443215 0.337030 17.58955 15.55379 7.08221 0.019777 -0.054807 -0.005690 8.33699 9.76622 4.47913 0.046907 0.036062 0.040259 5.31748 10.67477 3.89007 0.017099 -0.015225 0.017173 11.08183 10.74619 5.61644 -0.061015 0.321602 -0.115798 13.64404 9.36826 5.56135 1.066516 1.770687 0.206758 11.50761 8.40813 7.48980 -0.115260 -0.275511 0.057773 17.98852 11.55494 6.39519 0.878175 0.305712 -0.680179 19.02079 14.54185 6.41320 -0.046309 0.111185 -0.129489 18.81172 8.47828 6.31125 0.056012 0.175229 0.037413 16.86982 6.44748 5.25678 -0.069369 0.179549 -0.016921 16.71017 7.37099 8.17794 0.119576 -0.069337 0.163253 8.71369 10.42609 3.01111 -0.025200 -0.002878 -0.026061 9.53655 10.17529 5.54395 -0.209615 -0.078713 -0.020664 6.05284 11.19422 2.47765 -0.010665 0.019604 -0.020838 4.25714 11.89549 4.29483 -0.036294 0.014058 0.015168 17.80813 11.69853 4.73848 0.163997 0.403160 0.371035 18.49057 10.04502 6.72513 0.374817 -0.712136 0.006752 18.88871 14.32620 4.75277 0.035128 0.042017 0.007641 20.44279 15.37298 6.64607 0.082249 0.071484 0.006167 12.10705 9.48641 6.25775 -0.927818 -0.340444 0.180929 10.63894 9.16244 8.76365 -0.113876 0.175847 0.180723 14.04518 11.12488 5.45609 1.758804 -0.619902 -0.215938 17.45473 7.43967 6.58848 -0.065639 -0.076563 -0.136573 17.77104 7.74650 9.48022 0.293637 -0.021648 0.115001 17.91652 5.19986 4.69521 -0.004287 -0.033084 -0.000497 6.37035 9.93263 5.98237 -0.004773 0.002273 0.001587 6.95405 11.52164 5.46803 0.000947 0.009876 -0.000581 7.94815 10.82947 2.54970 0.016357 -0.009061 0.009084 8.12302 7.44183 5.36021 -0.004267 -0.003301 0.006999 9.22908 7.52055 3.97213 -0.001434 0.000495 -0.003094 7.47427 7.55953 3.70304 -0.000119 0.005051 -0.003127 3.57558 9.20457 2.87348 -0.003590 -0.001272 -0.003052 3.90528 8.72562 4.55762 0.000648 0.007216 -0.009234 5.04357 8.28431 3.27041 -0.006887 -0.002017 -0.001437 5.49711 11.65380 1.82825 0.004058 -0.002619 0.008251 3.40533 11.64952 4.68642 0.012478 -0.006561 -0.002135 11.56787 11.14877 4.27205 -0.107682 -0.065619 -0.035343 11.04692 11.92442 6.53419 0.025480 -0.048171 0.009813 14.46917 8.44132 6.40384 -0.033810 0.096266 -0.137209 13.82241 9.08940 4.16164 -0.154349 -0.736909 -0.994967 10.56645 7.42294 6.88403 -0.009334 -0.035385 0.029886 12.69631 7.72122 8.07415 -0.011107 0.014568 -0.017154 9.68843 9.49215 8.60315 0.045425 -0.040134 -0.003299 11.11623 9.77088 9.42735 -0.022153 -0.048462 -0.034186 15.00208 11.33171 5.04519 -1.277216 -0.373993 -0.233982 14.20660 11.52355 6.37625 -0.549516 0.188104 0.528590 18.96136 12.83967 8.17356 0.034321 -0.039865 -0.084447 20.12235 12.44149 6.89695 0.506311 0.148482 0.036475 18.19935 12.54595 4.39672 -0.282259 -0.394065 0.173942 16.24693 11.47177 8.31936 0.748084 0.565361 0.140181 16.01417 10.84662 6.82558 -0.603451 0.096421 -0.233487 15.82127 12.62504 6.96868 0.513633 -0.536898 0.293189 17.56633 16.56269 6.64091 0.018911 -0.021431 0.000804 17.65067 15.66373 8.17651 0.000546 0.006075 -0.000703 16.62681 15.07105 6.85495 0.011178 0.006115 0.001946 19.12839 15.07742 4.18447 -0.024627 -0.064339 0.042060 20.45539 16.07312 7.31581 -0.002379 0.009872 -0.004002 19.15804 8.38136 4.85948 -0.007947 0.001073 0.016088 19.98780 8.07575 7.13415 0.007035 0.011615 0.002675 15.61337 5.81402 5.74848 0.010889 -0.013161 0.011626 16.62018 7.31238 4.06351 0.017110 -0.043163 0.065307 15.60648 8.35846 8.29158 -0.039952 0.056587 0.047950 16.19538 5.98244 8.35844 -0.003867 0.003339 -0.018710 17.96573 8.72131 9.71168 -0.038210 -0.156568 -0.036786 18.58607 7.16224 9.68621 -0.219427 0.157797 -0.055832 18.65367 5.42174 4.03264 0.045566 0.007991 -0.049816 18.20107 4.44521 5.31311 0.022812 -0.066871 0.023451 ----------------------------------------------------------------------------------- total drift: -0.012328 -0.011894 -0.020167 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.3260276432 eV energy without entropy= -382.3756934183 energy(sigma->0) = -382.34258290 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.192 4 0.676 1.518 0.014 2.209 5 0.680 1.526 0.017 2.223 6 0.671 1.503 0.017 2.191 7 0.667 0.959 0.333 1.958 8 0.672 0.959 0.318 1.949 9 0.679 0.962 0.268 1.909 10 0.688 1.001 0.237 1.926 11 0.680 0.990 0.242 1.912 12 0.671 1.010 0.373 2.055 13 0.672 0.960 0.319 1.950 14 0.673 0.964 0.272 1.909 15 0.679 0.980 0.236 1.895 16 0.681 0.983 0.238 1.902 17 1.244 2.949 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.245 2.932 0.010 4.187 22 1.234 2.986 0.005 4.224 23 1.242 2.951 0.010 4.202 24 1.245 2.946 0.010 4.201 25 0.975 2.222 0.006 3.204 26 0.963 2.237 0.014 3.214 27 0.991 2.155 0.016 3.163 28 0.975 2.196 0.006 3.177 29 0.961 2.234 0.014 3.209 30 0.964 2.237 0.014 3.215 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 0.150 0.001 0.000 0.151 45 0.158 0.001 0.000 0.159 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 0.165 49 0.161 0.004 0.000 0.165 50 0.152 0.003 0.000 0.156 51 0.165 0.004 0.000 0.169 52 0.159 0.002 0.000 0.161 53 0.161 0.002 0.000 0.163 54 0.144 0.005 0.000 0.150 55 0.159 0.002 0.000 0.161 56 0.161 0.002 0.000 0.164 57 0.157 0.002 0.000 0.159 58 0.161 0.002 0.000 0.163 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 0.151 67 0.153 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.15 55.84 3.08 92.06 total amount of memory used by VASP MPI-rank0 563053. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8021. 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): 698.912 User time (sec): 621.626 System time (sec): 77.286 Elapsed time (sec): 701.422 Maximum memory used (kb): 1294992. Average memory used (kb): N/A Minor page faults: 365817 Major page faults: 0 Voluntary context switches: 12610