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 09:59:04 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 0.225 0.525 0.344- 31 1.10 32 1.10 8 1.83 7 1.87 2 0.279 0.394 0.297- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.149 0.454 0.246- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.654 0.644 0.469- 52 1.10 53 1.11 12 1.87 13 1.90 5 0.569 0.579 0.529- 56 1.06 55 1.12 57 1.18 12 1.89 6 0.586 0.776 0.466- 59 1.11 60 1.11 58 1.11 13 1.94 7 0.279 0.488 0.303- 18 1.64 17 1.66 1 1.87 2 1.87 8 0.180 0.534 0.264- 20 1.67 19 1.68 1 1.83 3 1.87 9 0.365 0.533 0.376- 42 1.49 43 1.53 18 1.60 25 1.74 10 0.444 0.467 0.341- 44 1.50 45 1.64 25 1.75 27 1.84 11 0.384 0.416 0.501- 46 1.45 47 1.48 25 1.73 26 1.75 12 0.612 0.580 0.438- 22 1.62 21 1.68 4 1.87 5 1.89 13 0.638 0.730 0.422- 23 1.68 24 1.69 4 1.90 6 1.94 14 0.628 0.423 0.416- 63 1.47 64 1.49 22 1.66 28 1.75 15 0.559 0.324 0.346- 66 1.45 65 1.49 30 1.75 28 1.82 16 0.556 0.367 0.543- 68 1.49 67 1.52 29 1.69 28 1.76 17 0.292 0.518 0.203- 33 0.98 7 1.66 18 0.313 0.514 0.380- 9 1.60 7 1.64 19 0.204 0.561 0.170- 40 0.96 8 1.68 20 0.144 0.594 0.293- 41 0.97 8 1.67 21 0.584 0.592 0.342- 54 0.95 12 1.68 22 0.629 0.503 0.446- 12 1.62 14 1.66 23 0.630 0.719 0.312- 61 0.98 13 1.68 24 0.681 0.784 0.431- 62 0.99 13 1.69 25 0.396 0.464 0.407- 11 1.73 9 1.74 10 1.75 26 0.357 0.457 0.589- 49 1.01 48 1.01 11 1.75 27 0.439 0.553 0.300- 50 1.00 51 1.23 10 1.84 28 0.580 0.375 0.437- 14 1.75 16 1.76 15 1.82 29 0.591 0.386 0.627- 69 1.04 70 1.04 16 1.69 30 0.594 0.260 0.307- 71 1.01 72 1.01 15 1.75 31 0.215 0.496 0.403- 1 1.10 32 0.235 0.575 0.368- 1 1.10 33 0.268 0.541 0.173- 17 0.98 34 0.273 0.371 0.363- 2 1.10 35 0.310 0.375 0.270- 2 1.10 36 0.252 0.377 0.252- 2 1.10 37 0.122 0.460 0.196- 3 1.10 38 0.133 0.437 0.308- 3 1.10 39 0.171 0.413 0.223- 3 1.10 40 0.186 0.583 0.127- 19 0.96 41 0.116 0.580 0.318- 20 0.97 42 0.378 0.555 0.284- 9 1.49 43 0.372 0.592 0.439- 9 1.53 44 0.483 0.452 0.400- 10 1.50 45 0.450 0.414 0.258- 10 1.64 46 0.353 0.364 0.474- 11 1.45 47 0.424 0.387 0.541- 11 1.48 48 0.326 0.475 0.580- 26 1.01 49 0.372 0.487 0.633- 26 1.01 50 0.469 0.572 0.317- 27 1.00 51 0.411 0.593 0.330- 27 1.23 52 0.646 0.649 0.540- 4 1.10 53 0.691 0.644 0.469- 4 1.11 54 0.596 0.623 0.300- 21 0.95 55 0.576 0.604 0.594- 5 1.12 56 0.563 0.528 0.539- 5 1.06 57 0.537 0.604 0.496- 5 1.18 58 0.584 0.827 0.437- 6 1.11 59 0.586 0.783 0.540- 6 1.11 60 0.553 0.753 0.451- 6 1.11 61 0.634 0.755 0.270- 23 0.98 62 0.681 0.812 0.486- 24 0.99 63 0.636 0.417 0.320- 14 1.47 64 0.666 0.398 0.471- 14 1.49 65 0.518 0.291 0.379- 15 1.49 66 0.551 0.366 0.268- 15 1.45 67 0.519 0.418 0.558- 16 1.52 68 0.537 0.299 0.553- 16 1.49 69 0.596 0.435 0.645- 29 1.04 70 0.620 0.359 0.644- 29 1.04 71 0.618 0.272 0.263- 30 1.01 72 0.603 0.221 0.347- 30 1.01 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) 0.225376460 0.524893920 0.343940940 0.278661240 0.394043830 0.296834280 0.148589710 0.453642010 0.245728770 0.654329680 0.644468810 0.468783540 0.568568160 0.579495390 0.529002630 0.585663080 0.775688900 0.466352420 0.278654160 0.487554930 0.302563810 0.179609930 0.533545200 0.263741290 0.364743680 0.533460010 0.375711760 0.443583280 0.466839460 0.341249880 0.383664550 0.415700630 0.500500730 0.611943940 0.580083590 0.437988180 0.638067030 0.729564900 0.422288300 0.627662880 0.422940690 0.415711820 0.558885340 0.324017610 0.345533390 0.555941350 0.367249640 0.542768350 0.292395790 0.517643250 0.203347590 0.313307840 0.513509020 0.379804250 0.204407740 0.561232030 0.170492780 0.144087650 0.594054900 0.292934770 0.584478420 0.592148660 0.342060240 0.628811700 0.503100430 0.445567190 0.629851900 0.718672520 0.312363740 0.681055110 0.783902480 0.431361780 0.395618600 0.463512120 0.407417900 0.356903110 0.456806080 0.588845450 0.438951430 0.553408060 0.299858820 0.580014310 0.375336070 0.436518100 0.591272640 0.385766660 0.627138750 0.593863780 0.260073820 0.307451920 0.215078220 0.496325780 0.403159680 0.235219120 0.574907410 0.367820620 0.267812430 0.540967940 0.173157880 0.273315030 0.370809940 0.362558660 0.310445830 0.374968130 0.270078910 0.251939340 0.377053350 0.251590270 0.122077830 0.460137160 0.195890880 0.133069420 0.436811230 0.308266080 0.170633120 0.413259370 0.222677540 0.185618830 0.582683520 0.126831910 0.116080470 0.579935160 0.318417740 0.377517950 0.554760540 0.283795450 0.372459010 0.592496960 0.438860140 0.482884120 0.452181260 0.399689230 0.449609850 0.414210430 0.258336690 0.352539970 0.364035580 0.473571300 0.424266190 0.386683040 0.541200600 0.325510190 0.474516750 0.580267790 0.372369610 0.487461190 0.632756900 0.468528280 0.572177750 0.316932970 0.411453920 0.593174880 0.330374460 0.646017740 0.648673680 0.539936110 0.691445240 0.643756460 0.469017580 0.596145840 0.622990070 0.299925390 0.576269110 0.603861690 0.594414640 0.562755180 0.527772330 0.539333760 0.536863830 0.604128230 0.496309620 0.583553940 0.826698750 0.437121470 0.586205260 0.783297250 0.539506680 0.552944590 0.752654440 0.451008080 0.634131640 0.755069040 0.269709310 0.680706700 0.811654720 0.485717450 0.635789800 0.416540460 0.319785020 0.665535550 0.398043480 0.471053920 0.517782230 0.290781800 0.379296100 0.550973660 0.365830550 0.268141240 0.519069270 0.418194390 0.557572750 0.537435900 0.298676910 0.552862870 0.596193110 0.435401460 0.645090860 0.619595810 0.358565250 0.643913370 0.618057270 0.271556510 0.262858120 0.602813000 0.221242430 0.347134600 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) 0.22537646 0.52489392 0.34394094 0.27866124 0.39404383 0.29683428 0.14858971 0.45364201 0.24572877 0.65432968 0.64446881 0.46878354 0.56856816 0.57949539 0.52900263 0.58566308 0.77568890 0.46635242 0.27865416 0.48755493 0.30256381 0.17960993 0.53354520 0.26374129 0.36474368 0.53346001 0.37571176 0.44358328 0.46683946 0.34124988 0.38366455 0.41570063 0.50050073 0.61194394 0.58008359 0.43798818 0.63806703 0.72956490 0.42228830 0.62766288 0.42294069 0.41571182 0.55888534 0.32401761 0.34553339 0.55594135 0.36724964 0.54276835 0.29239579 0.51764325 0.20334759 0.31330784 0.51350902 0.37980425 0.20440774 0.56123203 0.17049278 0.14408765 0.59405490 0.29293477 0.58447842 0.59214866 0.34206024 0.62881170 0.50310043 0.44556719 0.62985190 0.71867252 0.31236374 0.68105511 0.78390248 0.43136178 0.39561860 0.46351212 0.40741790 0.35690311 0.45680608 0.58884545 0.43895143 0.55340806 0.29985882 0.58001431 0.37533607 0.43651810 0.59127264 0.38576666 0.62713875 0.59386378 0.26007382 0.30745192 0.21507822 0.49632578 0.40315968 0.23521912 0.57490741 0.36782062 0.26781243 0.54096794 0.17315788 0.27331503 0.37080994 0.36255866 0.31044583 0.37496813 0.27007891 0.25193934 0.37705335 0.25159027 0.12207783 0.46013716 0.19589088 0.13306942 0.43681123 0.30826608 0.17063312 0.41325937 0.22267754 0.18561883 0.58268352 0.12683191 0.11608047 0.57993516 0.31841774 0.37751795 0.55476054 0.28379545 0.37245901 0.59249696 0.43886014 0.48288412 0.45218126 0.39968923 0.44960985 0.41421043 0.25833669 0.35253997 0.36403558 0.47357130 0.42426619 0.38668304 0.54120060 0.32551019 0.47451675 0.58026779 0.37236961 0.48746119 0.63275690 0.46852828 0.57217775 0.31693297 0.41145392 0.59317488 0.33037446 0.64601774 0.64867368 0.53993611 0.69144524 0.64375646 0.46901758 0.59614584 0.62299007 0.29992539 0.57626911 0.60386169 0.59441464 0.56275518 0.52777233 0.53933376 0.53686383 0.60412823 0.49630962 0.58355394 0.82669875 0.43712147 0.58620526 0.78329725 0.53950668 0.55294459 0.75265444 0.45100808 0.63413164 0.75506904 0.26970931 0.68070670 0.81165472 0.48571745 0.63578980 0.41654046 0.31978502 0.66553555 0.39804348 0.47105392 0.51778223 0.29078180 0.37929610 0.55097366 0.36583055 0.26814124 0.51906927 0.41819439 0.55757275 0.53743590 0.29867691 0.55286287 0.59619311 0.43540146 0.64509086 0.61959581 0.35856525 0.64391337 0.61805727 0.27155651 0.26285812 0.60281300 0.22124243 0.34713460 position of ions in cartesian coordinates (Angst): 6.76129380 10.49787840 5.15911410 8.35983720 7.88087660 4.45251420 4.45769130 9.07284020 3.68593155 19.62989040 12.88937620 7.03175310 17.05704480 11.58990780 7.93503945 17.56989240 15.51377800 6.99528630 8.35962480 9.75109860 4.53845715 5.38829790 10.67090400 3.95611935 10.94231040 10.66920020 5.63567640 13.30749840 9.33678920 5.11874820 11.50993650 8.31401260 7.50751095 18.35831820 11.60167180 6.56982270 19.14201090 14.59129800 6.33432450 18.82988640 8.45881380 6.23567730 16.76656020 6.48035220 5.18300085 16.67824050 7.34499280 8.14152525 8.77187370 10.35286500 3.05021385 9.39923520 10.27018040 5.69706375 6.13223220 11.22464060 2.55739170 4.32262950 11.88109800 4.39402155 17.53435260 11.84297320 5.13090360 18.86435100 10.06200860 6.68350785 18.89555700 14.37345040 4.68545610 20.43165330 15.67804960 6.47042670 11.86855800 9.27024240 6.11126850 10.70709330 9.13612160 8.83268175 13.16854290 11.06816120 4.49788230 17.40042930 7.50672140 6.54777150 17.73817920 7.71533320 9.40708125 17.81591340 5.20147640 4.61177880 6.45234660 9.92651560 6.04739520 7.05657360 11.49814820 5.51730930 8.03437290 10.81935880 2.59736820 8.19945090 7.41619880 5.43837990 9.31337490 7.49936260 4.05118365 7.55818020 7.54106700 3.77385405 3.66233490 9.20274320 2.93836320 3.99208260 8.73622460 4.62399120 5.11899360 8.26518740 3.34016310 5.56856490 11.65367040 1.90247865 3.48241410 11.59870320 4.77626610 11.32553850 11.09521080 4.25693175 11.17377030 11.84993920 6.58290210 14.48652360 9.04362520 5.99533845 13.48829550 8.28420860 3.87505035 10.57619910 7.28071160 7.10356950 12.72798570 7.73366080 8.11800900 9.76530570 9.49033500 8.70401685 11.17108830 9.74922380 9.49135350 14.05584840 11.44355500 4.75399455 12.34361760 11.86349760 4.95561690 19.38053220 12.97347360 8.09904165 20.74335720 12.87512920 7.03526370 17.88437520 12.45980140 4.49888085 17.28807330 12.07723380 8.91621960 16.88265540 10.55544660 8.09000640 16.10591490 12.08256460 7.44464430 17.50661820 16.53397500 6.55682205 17.58615780 15.66594500 8.09260020 16.58833770 15.05308880 6.76512120 19.02394920 15.10138080 4.04563965 20.42120100 16.23309440 7.28576175 19.07369400 8.33080920 4.79677530 19.96606650 7.96086960 7.06580880 15.53346690 5.81563600 5.68944150 16.52920980 7.31661100 4.02211860 15.57207810 8.36388780 8.36359125 16.12307700 5.97353820 8.29294305 17.88579330 8.70802920 9.67636290 18.58787430 7.17130500 9.65870055 18.54171810 5.43113020 3.94287180 18.08439000 4.42484860 5.20701900 -------------------------------------------------------------------------------------------------------- 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 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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 2386 Maximum index for augmentation-charges 1422 (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) : 0.1442950E+04 (-0.4418100E+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 = 15182.66529120 -Hartree energ DENC = -20709.42062292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83551028 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02011529 eigenvalues EBANDS = -1099.95997362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1442.95004183 eV energy without entropy = 1442.97015712 energy(sigma->0) = 1442.95674693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1212689E+04 (-0.1136459E+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 = 15182.66529120 -Hartree energ DENC = -20709.42062292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83551028 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01678420 eigenvalues EBANDS = -2312.68581541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.26109953 eV energy without entropy = 230.24431533 energy(sigma->0) = 230.25550479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5875619E+03 (-0.5839163E+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 = 15182.66529120 -Hartree energ DENC = -20709.42062292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83551028 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01426046 eigenvalues EBANDS = -2900.24518985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.30079865 eV energy without entropy = -357.31505911 energy(sigma->0) = -357.30555213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7111187E+02 (-0.7080646E+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 = 15182.66529120 -Hartree energ DENC = -20709.42062292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83551028 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159959 eigenvalues EBANDS = -2971.35439459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.41266426 eV energy without entropy = -428.42426384 energy(sigma->0) = -428.41653079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1680064E+01 (-0.1676528E+01) number of electron 183.9999942 magnetization augmentation part 8.2309374 magnetization Broyden mixing: rms(total) = 0.42258E+01 rms(broyden)= 0.42234E+01 rms(prec ) = 0.43853E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -20709.42062292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83551028 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159954 eigenvalues EBANDS = -2973.03445856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.09272829 eV energy without entropy = -430.10432782 energy(sigma->0) = -430.09659480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4518092E+02 (-0.1469722E+02) number of electron 183.9999949 magnetization augmentation part 6.3200602 magnetization Broyden mixing: rms(total) = 0.20687E+01 rms(broyden)= 0.20679E+01 rms(prec ) = 0.21060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 1.1408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21134.19263713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.84387563 PAW double counting = 10044.97047776 -9899.37381065 entropy T*S EENTRO = 0.04578226 eigenvalues EBANDS = -2523.11249475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.91181008 eV energy without entropy = -384.95759235 energy(sigma->0) = -384.92707084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3326573E+01 (-0.1202358E+01) number of electron 183.9999949 magnetization augmentation part 6.0472094 magnetization Broyden mixing: rms(total) = 0.10299E+01 rms(broyden)= 0.10297E+01 rms(prec ) = 0.10551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 1.2837 1.2837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21271.57440289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.65347588 PAW double counting = 14808.75801097 -14663.80438951 entropy T*S EENTRO = 0.02887311 eigenvalues EBANDS = -2389.55380126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.58523689 eV energy without entropy = -381.61411001 energy(sigma->0) = -381.59486126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1446230E+01 (-0.1987258E+00) number of electron 183.9999949 magnetization augmentation part 6.1335458 magnetization Broyden mixing: rms(total) = 0.42140E+00 rms(broyden)= 0.42136E+00 rms(prec ) = 0.44004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.2613 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21346.63394989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.65520569 PAW double counting = 17013.93608559 -16869.18905746 entropy T*S EENTRO = 0.04571772 eigenvalues EBANDS = -2316.86000548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.13900703 eV energy without entropy = -380.18472476 energy(sigma->0) = -380.15424627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5306208E+00 (-0.6579129E-01) number of electron 183.9999949 magnetization augmentation part 6.1087437 magnetization Broyden mixing: rms(total) = 0.93552E-01 rms(broyden)= 0.93470E-01 rms(prec ) = 0.11355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.3104 1.1119 1.0101 1.0101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21429.13827420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.67452546 PAW double counting = 18606.81869518 -18462.35182629 entropy T*S EENTRO = 0.04126503 eigenvalues EBANDS = -2237.55976819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.60838622 eV energy without entropy = -379.64965125 energy(sigma->0) = -379.62214123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6251324E-01 (-0.9090947E-02) number of electron 183.9999950 magnetization augmentation part 6.0964153 magnetization Broyden mixing: rms(total) = 0.79774E-01 rms(broyden)= 0.79729E-01 rms(prec ) = 0.96277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 2.2459 1.3436 0.9155 1.0544 1.0544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21450.85062276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.27631039 PAW double counting = 18695.60074032 -18551.10612197 entropy T*S EENTRO = 0.05769806 eigenvalues EBANDS = -2216.43087381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54587298 eV energy without entropy = -379.60357104 energy(sigma->0) = -379.56510567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1047814E-01 (-0.2850274E-01) number of electron 183.9999949 magnetization augmentation part 6.0895647 magnetization Broyden mixing: rms(total) = 0.10852E+00 rms(broyden)= 0.10830E+00 rms(prec ) = 0.12374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2138 2.1414 1.7687 1.0622 1.0622 0.6242 0.6242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21465.79037770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49236107 PAW double counting = 18668.72370543 -18524.16177966 entropy T*S EENTRO = 0.04536850 eigenvalues EBANDS = -2201.75166926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53539484 eV energy without entropy = -379.58076334 energy(sigma->0) = -379.55051768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3374095E-01 (-0.1104010E-01) number of electron 183.9999950 magnetization augmentation part 6.0955861 magnetization Broyden mixing: rms(total) = 0.37221E-01 rms(broyden)= 0.37040E-01 rms(prec ) = 0.52028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3000 2.4212 2.4212 1.0947 1.0947 0.7305 0.7305 0.6072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21475.10654709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64856411 PAW double counting = 18658.92798781 -18514.33750291 entropy T*S EENTRO = 0.05611519 eigenvalues EBANDS = -2192.59726779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.50165389 eV energy without entropy = -379.55776908 energy(sigma->0) = -379.52035896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1229275E-01 (-0.2409856E-02) number of electron 183.9999949 magnetization augmentation part 6.0910695 magnetization Broyden mixing: rms(total) = 0.38094E-01 rms(broyden)= 0.38034E-01 rms(prec ) = 0.47727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 2.5934 2.5934 1.1102 1.1102 0.9539 0.6684 0.6684 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21496.58865548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00743921 PAW double counting = 18650.53522406 -18505.89891284 entropy T*S EENTRO = 0.05325696 eigenvalues EBANDS = -2171.50470985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.48936114 eV energy without entropy = -379.54261811 energy(sigma->0) = -379.50711346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9613570E-03 (-0.1094724E-02) number of electron 183.9999949 magnetization augmentation part 6.0892080 magnetization Broyden mixing: rms(total) = 0.37488E-01 rms(broyden)= 0.37443E-01 rms(prec ) = 0.45772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 2.9110 2.5424 1.1159 1.1159 1.0187 0.7604 0.7604 0.4572 0.4572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21504.71044407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12144296 PAW double counting = 18642.73795590 -18498.08704310 entropy T*S EENTRO = 0.05360271 eigenvalues EBANDS = -2163.51091098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.48839979 eV energy without entropy = -379.54200250 energy(sigma->0) = -379.50626736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2320453E-02 (-0.6871272E-03) number of electron 183.9999950 magnetization augmentation part 6.0897204 magnetization Broyden mixing: rms(total) = 0.14218E-01 rms(broyden)= 0.14098E-01 rms(prec ) = 0.21593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 3.0062 2.5756 1.2388 1.2388 0.9461 0.9461 0.7481 0.7481 0.4603 0.4603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21513.32847607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22379392 PAW double counting = 18634.25367158 -18489.59440670 entropy T*S EENTRO = 0.05576709 eigenvalues EBANDS = -2155.00806685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.49072024 eV energy without entropy = -379.54648733 energy(sigma->0) = -379.50930927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1004942E-01 (-0.2705281E-03) number of electron 183.9999950 magnetization augmentation part 6.0892315 magnetization Broyden mixing: rms(total) = 0.10208E-01 rms(broyden)= 0.10191E-01 rms(prec ) = 0.15848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3096 3.6661 2.5018 1.7002 1.2514 1.0624 0.9334 0.9334 0.7288 0.7288 0.4494 0.4494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21521.17494018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27800741 PAW double counting = 18619.22486032 -18474.56171251 entropy T*S EENTRO = 0.05593998 eigenvalues EBANDS = -2147.22992147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.50076966 eV energy without entropy = -379.55670965 energy(sigma->0) = -379.51941633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1053862E-01 (-0.3029019E-03) number of electron 183.9999950 magnetization augmentation part 6.0886033 magnetization Broyden mixing: rms(total) = 0.84235E-02 rms(broyden)= 0.84098E-02 rms(prec ) = 0.11411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 4.6408 2.4941 2.2929 1.1390 1.0855 1.0855 0.7910 0.7910 0.6886 0.6886 0.4529 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21531.04173953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35280633 PAW double counting = 18606.35517057 -18461.68615591 entropy T*S EENTRO = 0.05452744 eigenvalues EBANDS = -2137.45291398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.51130829 eV energy without entropy = -379.56583572 energy(sigma->0) = -379.52948410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6493832E-02 (-0.1818998E-03) number of electron 183.9999950 magnetization augmentation part 6.0892362 magnetization Broyden mixing: rms(total) = 0.75427E-02 rms(broyden)= 0.75171E-02 rms(prec ) = 0.92333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 5.3384 2.5687 2.4582 1.2229 1.2229 1.0160 1.0160 1.0391 0.7137 0.7137 0.4580 0.4580 0.5484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21536.28750963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38266034 PAW double counting = 18601.57120010 -18456.90045904 entropy T*S EENTRO = 0.05607815 eigenvalues EBANDS = -2132.24676883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.51780212 eV energy without entropy = -379.57388027 energy(sigma->0) = -379.53649484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8349847E-02 (-0.7067103E-04) number of electron 183.9999950 magnetization augmentation part 6.0885057 magnetization Broyden mixing: rms(total) = 0.53066E-02 rms(broyden)= 0.53029E-02 rms(prec ) = 0.63708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 6.0202 2.7810 2.4629 1.4144 1.3445 1.3445 0.9554 0.9554 0.7455 0.7455 0.6531 0.6531 0.4573 0.4573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21539.10429693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38942269 PAW double counting = 18605.24038755 -18460.57026867 entropy T*S EENTRO = 0.05590283 eigenvalues EBANDS = -2129.44429624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.52615197 eV energy without entropy = -379.58205480 energy(sigma->0) = -379.54478624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6673597E-02 (-0.3167486E-04) number of electron 183.9999950 magnetization augmentation part 6.0884842 magnetization Broyden mixing: rms(total) = 0.22537E-02 rms(broyden)= 0.22473E-02 rms(prec ) = 0.30084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5779 6.8130 3.1682 2.4080 1.9451 1.3098 1.3098 0.9858 0.9858 0.8596 0.8596 0.7310 0.7310 0.4572 0.4572 0.6478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21540.37529180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38120458 PAW double counting = 18610.17017664 -18465.49886362 entropy T*S EENTRO = 0.05542155 eigenvalues EBANDS = -2128.17246971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53282556 eV energy without entropy = -379.58824711 energy(sigma->0) = -379.55129941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4888122E-02 (-0.2748148E-04) number of electron 183.9999950 magnetization augmentation part 6.0884902 magnetization Broyden mixing: rms(total) = 0.17393E-02 rms(broyden)= 0.17326E-02 rms(prec ) = 0.21860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6169 7.1404 3.4894 2.3633 2.3633 1.3164 1.3164 1.1439 1.1439 0.9095 0.8275 0.8275 0.7403 0.7403 0.4572 0.4572 0.6331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.09408225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37279919 PAW double counting = 18613.41034926 -18468.73819045 entropy T*S EENTRO = 0.05518427 eigenvalues EBANDS = -2127.45077049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53771368 eV energy without entropy = -379.59289795 energy(sigma->0) = -379.55610844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2523145E-02 (-0.1209579E-04) number of electron 183.9999950 magnetization augmentation part 6.0884417 magnetization Broyden mixing: rms(total) = 0.15348E-02 rms(broyden)= 0.15338E-02 rms(prec ) = 0.17944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6855 7.5731 4.1279 2.5112 2.5112 1.6830 1.3834 1.1180 1.1180 0.9580 0.9580 0.7363 0.7363 0.8384 0.8384 0.4572 0.4572 0.6479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.33282015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36863091 PAW double counting = 18614.55140873 -18469.87909301 entropy T*S EENTRO = 0.05522753 eigenvalues EBANDS = -2127.21058763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54023683 eV energy without entropy = -379.59546436 energy(sigma->0) = -379.55864601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1475092E-02 (-0.7414913E-05) number of electron 183.9999950 magnetization augmentation part 6.0883877 magnetization Broyden mixing: rms(total) = 0.97899E-03 rms(broyden)= 0.97425E-03 rms(prec ) = 0.11469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6828 7.7791 4.3489 2.5541 2.5541 1.5992 1.5992 1.0358 1.0358 1.0116 1.0116 0.7394 0.7394 0.9660 0.8772 0.8772 0.4572 0.4572 0.6479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.51895763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36691982 PAW double counting = 18614.64213738 -18469.97023444 entropy T*S EENTRO = 0.05545383 eigenvalues EBANDS = -2127.02402767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54171192 eV energy without entropy = -379.59716575 energy(sigma->0) = -379.56019653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3724682E-03 (-0.7439350E-06) number of electron 183.9999950 magnetization augmentation part 6.0883334 magnetization Broyden mixing: rms(total) = 0.45608E-03 rms(broyden)= 0.45537E-03 rms(prec ) = 0.57624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7313 8.1872 4.8172 2.6049 2.6049 1.6397 1.4131 1.4131 1.2439 1.2439 1.0823 1.0823 0.7378 0.7378 0.8623 0.8623 0.7976 0.4572 0.4572 0.6490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.56920852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36658645 PAW double counting = 18614.09224457 -18469.42042429 entropy T*S EENTRO = 0.05538652 eigenvalues EBANDS = -2126.97366591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54208439 eV energy without entropy = -379.59747091 energy(sigma->0) = -379.56054656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3793880E-03 (-0.1834158E-05) number of electron 183.9999950 magnetization augmentation part 6.0883878 magnetization Broyden mixing: rms(total) = 0.33419E-03 rms(broyden)= 0.33306E-03 rms(prec ) = 0.40269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7261 8.2511 5.0678 2.6386 2.6386 1.8144 1.8144 1.3580 1.1065 1.1065 1.1242 1.1242 0.8978 0.8978 0.7365 0.7365 0.8234 0.8234 0.4572 0.4572 0.6474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.60749632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36587749 PAW double counting = 18613.59192984 -18468.92010303 entropy T*S EENTRO = 0.05536919 eigenvalues EBANDS = -2126.93503774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54246378 eV energy without entropy = -379.59783297 energy(sigma->0) = -379.56092018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1343592E-03 (-0.3224690E-06) number of electron 183.9999950 magnetization augmentation part 6.0883819 magnetization Broyden mixing: rms(total) = 0.36660E-03 rms(broyden)= 0.36633E-03 rms(prec ) = 0.41662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7547 8.4458 5.3868 2.9779 2.5925 2.0289 2.0289 1.2523 1.2523 1.1800 1.1800 0.9780 0.9780 0.9894 0.7375 0.7375 0.8603 0.8603 0.8182 0.4572 0.4572 0.6487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.62231937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36604071 PAW double counting = 18613.48365821 -18468.81184978 entropy T*S EENTRO = 0.05534091 eigenvalues EBANDS = -2126.92046560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54259814 eV energy without entropy = -379.59793905 energy(sigma->0) = -379.56104511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9680811E-04 (-0.2697914E-06) number of electron 183.9999950 magnetization augmentation part 6.0883830 magnetization Broyden mixing: rms(total) = 0.22349E-03 rms(broyden)= 0.22336E-03 rms(prec ) = 0.25689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7941 8.5269 5.8786 3.3401 2.4563 2.4563 1.4900 1.4900 1.3171 1.3171 1.3000 1.3000 1.0191 1.0191 1.0133 0.7378 0.7378 0.8563 0.8563 0.7940 0.4572 0.4572 0.6489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.63552759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36596744 PAW double counting = 18613.29956154 -18468.62776975 entropy T*S EENTRO = 0.05536189 eigenvalues EBANDS = -2126.90728526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54269495 eV energy without entropy = -379.59805683 energy(sigma->0) = -379.56114891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6786392E-04 (-0.2569075E-06) number of electron 183.9999950 magnetization augmentation part 6.0883709 magnetization Broyden mixing: rms(total) = 0.15065E-03 rms(broyden)= 0.15022E-03 rms(prec ) = 0.16941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8038 8.5887 6.1862 3.5407 2.5208 2.5208 1.8293 1.8293 1.3043 1.3043 1.1777 1.1777 1.0218 1.0218 0.4572 0.4572 1.0534 0.7375 0.7375 0.8668 0.8668 0.6487 0.8189 0.8189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.64861274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36614551 PAW double counting = 18613.41627637 -18468.74448232 entropy T*S EENTRO = 0.05537338 eigenvalues EBANDS = -2126.89445980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54276281 eV energy without entropy = -379.59813619 energy(sigma->0) = -379.56122060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1988752E-04 (-0.8167559E-07) number of electron 183.9999950 magnetization augmentation part 6.0883663 magnetization Broyden mixing: rms(total) = 0.93658E-04 rms(broyden)= 0.93462E-04 rms(prec ) = 0.10672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7886 8.6917 6.1608 3.7036 2.3125 2.3125 2.0611 1.4163 1.4163 1.4902 1.4902 1.2758 1.0692 1.0692 0.4572 0.4572 0.7375 0.7375 0.9796 0.9796 0.8694 0.8694 0.8780 0.8413 0.6487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.65046028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36601810 PAW double counting = 18613.40658548 -18468.73477041 entropy T*S EENTRO = 0.05535971 eigenvalues EBANDS = -2126.89251208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54278270 eV energy without entropy = -379.59814240 energy(sigma->0) = -379.56123593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1237084E-04 (-0.5781419E-07) number of electron 183.9999950 magnetization augmentation part 6.0883789 magnetization Broyden mixing: rms(total) = 0.89193E-04 rms(broyden)= 0.89132E-04 rms(prec ) = 0.10001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7944 8.6713 6.3647 3.8327 2.4557 2.3143 2.3143 1.6325 1.6325 1.3667 1.3667 1.1418 1.1418 1.2188 0.4572 0.4572 1.0421 1.0421 0.7375 0.7375 0.9031 0.9031 0.6488 0.8426 0.8426 0.7924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.65502893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36596628 PAW double counting = 18613.35025209 -18468.67840748 entropy T*S EENTRO = 0.05536085 eigenvalues EBANDS = -2126.88793468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54279507 eV energy without entropy = -379.59815592 energy(sigma->0) = -379.56124868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1099676E-04 (-0.3203586E-07) number of electron 183.9999950 magnetization augmentation part 6.0883763 magnetization Broyden mixing: rms(total) = 0.78069E-04 rms(broyden)= 0.78055E-04 rms(prec ) = 0.86147E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8324 8.7771 6.8077 4.4582 2.8009 2.3693 2.3693 1.6585 1.6585 1.3755 1.3755 1.2924 1.2924 1.0161 1.0161 0.4572 0.4572 0.7376 0.7376 0.9909 0.9909 0.6487 0.8568 0.8568 0.9329 0.8335 0.8739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.65878949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36601506 PAW double counting = 18613.37718865 -18468.70536997 entropy T*S EENTRO = 0.05536293 eigenvalues EBANDS = -2126.88421005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54280606 eV energy without entropy = -379.59816899 energy(sigma->0) = -379.56126037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6388262E-05 (-0.2514579E-07) number of electron 183.9999950 magnetization augmentation part 6.0883763 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.66529120 -Hartree energ DENC = -21541.66170826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36602841 PAW double counting = 18613.39446747 -18468.72265769 entropy T*S EENTRO = 0.05536639 eigenvalues EBANDS = -2126.88130557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54281245 eV energy without entropy = -379.59817885 energy(sigma->0) = -379.56126792 -------------------------------------------------------------------------------------------------------- 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 -57.4580 2 -57.4795 3 -57.9474 4 -57.9355 5 -57.3701 6 -57.9119 7 -93.0617 8 -93.4171 9 -93.0376 10 -93.4316 11 -92.8173 12 -93.2726 13 -93.7342 14 -93.1492 15 -93.0195 16 -92.7425 17 -79.4102 18 -79.8505 19 -80.4106 20 -80.1591 21 -79.7729 22 -79.7597 23 -80.2468 24 -80.1552 25 -72.0584 26 -72.2473 27 -72.2700 28 -71.9507 29 -72.1973 30 -72.3482 31 -41.6995 32 -41.5754 33 -43.4257 34 -41.2296 35 -41.1998 36 -41.2968 37 -41.7632 38 -41.8121 39 -41.7384 40 -44.7984 41 -44.6590 42 -40.0406 43 -39.9344 44 -40.1300 45 -39.6611 46 -39.8308 47 -39.9612 48 -42.9186 49 -42.9619 50 -42.9450 51 -42.2879 52 -41.9885 53 -41.8116 54 -44.1874 55 -41.1336 56 -41.4829 57 -40.6120 58 -41.5208 59 -41.5319 60 -41.4553 61 -44.5410 62 -44.4070 63 -40.1639 64 -39.6535 65 -40.0724 66 -40.2298 67 -39.4814 68 -39.8930 69 -42.7309 70 -42.7176 71 -43.0819 72 -43.0915 E-fermi : -5.1718 XC(G=0): -1.0259 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9846 2.00000 2 -24.7456 2.00000 3 -24.4269 2.00000 4 -24.3575 2.00000 5 -24.3378 2.00000 6 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-0.003 8.427 -0.001 0.005 -18.622 0.002 0.002 0.003 0.006 -0.001 8.418 -0.011 0.002 -18.605 total augmentation occupancy for first ion, spin component: 1 7.429 -3.175 0.087 0.183 -0.010 0.013 0.029 -0.001 -3.175 1.384 -0.064 -0.147 0.014 -0.007 -0.016 0.001 0.087 -0.064 1.596 -0.006 -0.007 0.138 -0.004 0.006 0.183 -0.147 -0.006 1.603 0.018 -0.004 0.135 0.000 -0.010 0.014 -0.007 0.018 1.641 0.006 0.000 0.127 0.013 -0.007 0.138 -0.004 0.006 0.012 -0.001 0.001 0.029 -0.016 -0.004 0.135 0.000 -0.001 0.012 -0.000 -0.001 0.001 0.006 0.000 0.127 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4444.24431 4619.36272 6119.04597 539.30477 -618.67705 1143.12755 Hartree 6411.77187 6765.90095 8363.98867 494.91783 -500.97234 1085.63211 E(xc) -722.34963 -723.07105 -722.93428 0.01707 -0.27517 -0.14553 Local -12833.13025-13380.17354-16459.79342 -1032.64039 1091.75314 -2222.66777 n-local -62.77834 -60.32366 -61.38757 -1.04299 -1.12203 1.81037 augment 10.55245 10.54865 9.36892 -0.16399 1.71286 -0.51642 Kinetic 2737.38667 2736.04239 2722.34491 8.09249 22.84161 -7.41558 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.5401567 -18.9508103 -16.6040508 8.4847814 -4.7390028 -0.1752714 in kB -0.2741782 -3.3736176 -2.9558482 1.5104583 -0.8436359 -0.0312018 external PRESSURE = -2.2012147 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 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-.184E+01 0.561E+01 -.421E+01 -.479E-04 0.111E-03 -.756E-04 ----------------------------------------------------------------------------------------------- 0.279E+02 -.542E+02 -.288E+02 -.597E-12 -.313E-12 0.355E-12 -.279E+02 0.542E+02 0.288E+02 0.358E-03 -.512E-03 -.171E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.76129 10.49788 5.15911 0.055041 -0.092989 -0.020951 8.35984 7.88088 4.45251 -0.027611 0.013668 0.004470 4.45769 9.07284 3.68593 -0.045214 0.036016 -0.059893 19.62989 12.88938 7.03175 -0.097056 1.179799 0.015575 17.05704 11.58991 7.93504 -1.207378 2.529964 -1.001850 17.56989 15.51378 6.99529 0.154328 -0.103533 0.187436 8.35962 9.75110 4.53846 -0.520124 -0.212638 -0.279177 5.38830 10.67090 3.95612 -0.199880 0.185658 -0.041567 10.94231 10.66920 5.63568 0.328879 0.266508 0.524574 13.30750 9.33679 5.11875 -0.392588 0.306182 -0.797405 11.50994 8.31401 7.50751 -0.358581 0.489362 0.957297 18.35832 11.60167 6.56982 -0.843529 -0.084951 0.357627 19.14201 14.59130 6.33432 -0.342547 0.957472 -0.403306 18.82989 8.45881 6.23568 0.149583 0.172501 0.964173 16.76656 6.48035 5.18300 0.915748 -0.255737 1.083237 16.67824 7.34499 8.14153 -0.545820 0.548004 -0.292493 8.77187 10.35286 3.05021 -0.124316 0.038451 0.099457 9.39924 10.27018 5.69706 -1.249743 -0.335164 0.411548 6.13223 11.22464 2.55739 0.075099 -0.154790 0.214385 4.32263 11.88110 4.39402 0.111843 -0.037462 -0.168137 17.53435 11.84297 5.13090 -0.009298 -0.866593 1.213050 18.86435 10.06201 6.68351 0.404027 -1.063535 -0.647552 18.89556 14.37345 4.68546 0.285541 -0.042808 -0.070760 20.43165 15.67805 6.47043 -0.370169 -0.003788 0.626509 11.86856 9.27024 6.11127 0.595280 0.158148 -0.604687 10.70709 9.13612 8.83268 0.090929 -0.152341 -0.509122 13.16854 11.06816 4.49788 -0.938224 1.226071 1.400421 17.40043 7.50672 6.54777 -0.442910 -0.458158 -0.869504 17.73818 7.71533 9.40708 1.511529 0.491902 1.201184 17.81591 5.20148 4.61178 -0.531851 0.526946 0.178688 6.45235 9.92652 6.04740 -0.108723 -0.024697 0.038117 7.05657 11.49815 5.51731 -0.068782 0.045225 -0.014055 8.03437 10.81936 2.59737 0.086073 -0.060762 0.079032 8.19945 7.41620 5.43838 -0.000437 0.030149 -0.040060 9.31337 7.49936 4.05118 -0.050933 0.062620 0.022361 7.55818 7.54107 3.77385 0.074498 -0.008514 0.051792 3.66233 9.20274 2.93836 -0.055798 -0.047897 -0.038904 3.99208 8.73622 4.62399 -0.041089 -0.028274 0.032591 5.11899 8.26519 3.34016 0.023079 0.016149 -0.017538 5.56856 11.65367 1.90248 -0.152751 0.140083 -0.210409 3.48241 11.59870 4.77627 -0.212051 -0.013631 0.083343 11.32554 11.09521 4.25693 -1.969203 -0.432832 -0.193225 11.17377 11.84994 6.58290 -0.073915 -0.325619 -0.251529 14.48652 9.04363 5.99534 0.101753 0.261946 -0.142452 13.48830 8.28421 3.87505 -0.459404 1.207489 1.228482 10.57620 7.28071 7.10357 -0.472179 -0.623399 -0.148586 12.72799 7.73366 8.11801 0.276792 -0.018199 -0.160847 9.76531 9.49033 8.70402 -0.260953 -0.083357 -0.154361 11.17109 9.74922 9.49135 0.415633 0.030692 0.054814 14.05585 11.44356 4.75399 1.721158 0.911025 0.008211 12.34362 11.86350 4.95562 3.829211 -2.779092 -1.394436 19.38053 12.97347 8.09904 0.039101 0.066589 0.305022 20.74336 12.87513 7.03526 -0.472441 -0.476185 -0.568936 17.88438 12.45980 4.49888 0.556103 0.937557 -0.751294 17.28807 12.07723 8.91622 -0.144110 -0.177439 -0.684461 16.88266 10.55545 8.09001 -0.607126 -1.200373 0.352835 16.10591 12.08256 7.44464 1.343114 -0.844650 1.193938 17.50662 16.53397 6.55682 0.288214 -0.304350 -0.019342 17.58616 15.66594 8.09260 0.073480 -0.100902 -0.124286 16.58834 15.05309 6.76512 0.388434 -0.213672 -0.019484 19.02395 15.10138 4.04564 -0.023591 -0.199816 0.467458 20.42120 16.23309 7.28576 0.029688 -0.371589 -0.634208 19.07369 8.33081 4.79678 0.131356 -0.022491 -0.510526 19.96607 7.96087 7.06581 0.036623 -0.211108 -0.173894 15.53347 5.81564 5.68944 -0.019783 0.101537 0.063327 16.52921 7.31661 4.02212 -0.132426 0.421825 -0.535915 15.57208 8.36389 8.36359 0.211200 -0.303331 -0.218113 16.12308 5.97354 8.29294 0.062029 -0.109442 -0.078066 17.88579 8.70803 9.67636 -0.208420 -0.836434 -0.218446 18.58787 7.17130 9.65870 -0.786633 0.388738 -0.327561 18.54172 5.43113 3.94287 0.160890 -0.015152 -0.077400 18.08439 4.42485 5.20702 0.041334 -0.050580 0.053786 ----------------------------------------------------------------------------------- total drift: -0.004707 -0.006196 0.028317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -379.5428124524 eV energy without entropy= -379.5981788467 energy(sigma->0) = -379.56126792 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.509 0.013 2.195 2 0.671 1.501 0.017 2.189 3 0.672 1.507 0.017 2.196 4 0.672 1.476 0.013 2.161 5 0.670 1.484 0.016 2.170 6 0.669 1.473 0.017 2.158 7 0.671 0.971 0.339 1.981 8 0.674 0.968 0.321 1.963 9 0.687 0.994 0.310 1.991 10 0.676 0.908 0.197 1.782 11 0.681 0.990 0.239 1.909 12 0.665 0.957 0.338 1.959 13 0.668 0.913 0.290 1.871 14 0.673 0.957 0.267 1.896 15 0.680 0.962 0.215 1.857 16 0.679 0.986 0.246 1.911 17 1.244 2.946 0.010 4.200 18 1.243 2.993 0.007 4.243 19 1.242 2.955 0.010 4.207 20 1.246 2.944 0.011 4.200 21 1.243 2.957 0.011 4.210 22 1.237 2.977 0.005 4.218 23 1.239 2.948 0.009 4.196 24 1.248 2.921 0.010 4.179 25 0.972 2.207 0.006 3.186 26 0.965 2.225 0.014 3.204 27 0.999 2.098 0.014 3.111 28 0.974 2.169 0.006 3.148 29 0.960 2.230 0.013 3.203 30 0.963 2.229 0.014 3.206 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 34 0.161 0.002 0.000 0.164 35 0.160 0.002 0.000 0.163 36 0.161 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.156 0.006 0.000 0.163 42 0.152 0.001 0.000 0.153 43 0.148 0.001 0.000 0.148 44 0.150 0.001 0.000 0.150 45 0.136 0.000 0.000 0.136 46 0.158 0.001 0.000 0.158 47 0.152 0.001 0.000 0.153 48 0.162 0.004 0.000 0.167 49 0.162 0.004 0.000 0.167 50 0.170 0.004 0.000 0.175 51 0.121 0.002 0.000 0.123 52 0.161 0.002 0.000 0.163 53 0.155 0.002 0.000 0.157 54 0.158 0.007 0.000 0.165 55 0.158 0.002 0.000 0.160 56 0.170 0.003 0.000 0.173 57 0.148 0.002 0.000 0.150 58 0.159 0.002 0.000 0.161 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.151 0.006 0.000 0.157 62 0.150 0.005 0.000 0.156 63 0.155 0.001 0.000 0.156 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.156 0.001 0.000 0.156 67 0.149 0.001 0.000 0.150 68 0.152 0.001 0.000 0.153 69 0.155 0.004 0.000 0.159 70 0.155 0.004 0.000 0.159 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.09 55.46 3.00 91.55 total amount of memory used by VASP MPI-rank0 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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): 706.672 User time (sec): 630.688 System time (sec): 75.984 Elapsed time (sec): 707.306 Maximum memory used (kb): 1305824. Average memory used (kb): N/A Minor page faults: 364825 Major page faults: 0 Voluntary context switches: 13079