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 01:18:12 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.370 0.576 0.412- 32 1.10 31 1.10 8 1.86 7 1.87 2 0.365 0.464 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.460 0.503 0.393- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.622 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.86 5 0.589 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.634 0.722 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.346 0.549 0.522- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.431 0.586 0.407- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.241 0.552 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.199 0.465 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.222 0.406 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.580 0.555 0.389- 22 1.64 21 1.66 5 1.86 4 1.86 13 0.616 0.705 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.572 0.429 0.249- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.640 0.326 0.317- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.359 0.606 0.598- 33 0.98 7 1.66 18 0.291 0.547 0.515- 9 1.64 7 1.65 19 0.444 0.622 0.506- 40 0.97 8 1.69 20 0.443 0.639 0.325- 41 0.97 8 1.67 21 0.532 0.595 0.383- 54 0.98 12 1.66 22 0.579 0.490 0.321- 12 1.64 14 1.64 23 0.561 0.721 0.376- 61 0.97 13 1.69 24 0.643 0.755 0.318- 62 0.97 13 1.66 25 0.221 0.474 0.591- 9 1.75 10 1.75 11 1.76 26 0.216 0.427 0.405- 48 1.02 49 1.02 11 1.72 27 0.148 0.505 0.718- 50 1.02 51 1.02 10 1.73 28 0.585 0.351 0.292- 14 1.73 16 1.75 15 1.76 29 0.681 0.372 0.266- 70 1.01 69 1.02 16 1.72 30 0.517 0.252 0.228- 72 1.02 71 1.02 15 1.72 31 0.360 0.540 0.359- 1 1.10 32 0.354 0.624 0.395- 1 1.10 33 0.389 0.624 0.589- 17 0.98 34 0.357 0.425 0.508- 2 1.10 35 0.350 0.450 0.621- 2 1.10 36 0.402 0.463 0.567- 2 1.10 37 0.496 0.513 0.390- 3 1.09 38 0.451 0.480 0.328- 3 1.10 39 0.455 0.468 0.449- 3 1.10 40 0.475 0.635 0.513- 19 0.97 41 0.475 0.639 0.310- 20 0.97 42 0.239 0.596 0.637- 9 1.49 43 0.212 0.580 0.485- 9 1.49 44 0.192 0.392 0.713- 10 1.49 45 0.230 0.495 0.764- 10 1.49 46 0.265 0.370 0.522- 11 1.49 47 0.184 0.361 0.542- 11 1.49 48 0.243 0.442 0.369- 26 1.02 49 0.188 0.451 0.383- 26 1.02 50 0.148 0.554 0.733- 27 1.02 51 0.120 0.491 0.685- 27 1.02 52 0.655 0.599 0.370- 4 1.10 53 0.621 0.618 0.278- 4 1.10 54 0.534 0.645 0.379- 21 0.98 55 0.621 0.496 0.507- 5 1.10 56 0.563 0.487 0.524- 5 1.10 57 0.590 0.563 0.553- 5 1.10 58 0.628 0.775 0.523- 6 1.10 59 0.669 0.711 0.514- 6 1.10 60 0.615 0.692 0.553- 6 1.10 61 0.550 0.766 0.373- 23 0.97 62 0.661 0.790 0.343- 24 0.97 63 0.525 0.428 0.220- 14 1.49 64 0.602 0.446 0.171- 14 1.49 65 0.561 0.244 0.376- 15 1.49 66 0.505 0.333 0.359- 15 1.49 67 0.649 0.332 0.414- 16 1.49 68 0.643 0.255 0.289- 16 1.49 69 0.694 0.413 0.296- 29 1.02 70 0.684 0.375 0.198- 29 1.01 71 0.495 0.275 0.187- 30 1.02 72 0.535 0.217 0.194- 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) 0.369578750 0.575857740 0.411761180 0.365208160 0.463924360 0.557088940 0.460055040 0.503320780 0.392951010 0.622124460 0.617191050 0.351078330 0.589329140 0.522352630 0.503830620 0.633699470 0.722432800 0.505056500 0.346364600 0.549157840 0.522203500 0.431093280 0.585652600 0.407337840 0.240956500 0.551995450 0.556590990 0.198794120 0.465498500 0.698267250 0.221800640 0.406116690 0.515687630 0.580009810 0.554699090 0.388756670 0.615737780 0.705370680 0.387886280 0.572459370 0.429484790 0.248752250 0.541305440 0.295107930 0.315168210 0.639518060 0.326076340 0.316927750 0.359474220 0.605858670 0.598437030 0.291392060 0.547416990 0.515340510 0.443965200 0.621722460 0.505708940 0.443391500 0.638525050 0.325055500 0.531865880 0.595483580 0.383368010 0.578968510 0.490240160 0.321484200 0.560785600 0.720588430 0.376367170 0.643362090 0.754727590 0.318008520 0.221247970 0.473795900 0.590800900 0.215727180 0.427453000 0.405319550 0.148339920 0.504517190 0.718393360 0.585020180 0.351475300 0.291708050 0.680630870 0.372303340 0.265770930 0.517474350 0.252054600 0.228327650 0.359653340 0.540049470 0.359443050 0.354017430 0.624141840 0.394691600 0.389307330 0.624244350 0.588664490 0.356556720 0.425316830 0.507715850 0.349502320 0.450084580 0.620793050 0.401540030 0.462684990 0.566968620 0.495734420 0.512574660 0.389869270 0.451462110 0.480077480 0.328460970 0.454550140 0.468301920 0.448555630 0.474814400 0.635387430 0.512845880 0.474942150 0.639180560 0.310354510 0.239198530 0.596104820 0.636886730 0.212028950 0.580030480 0.485006640 0.192092540 0.392434060 0.712524260 0.230332780 0.494719080 0.764256640 0.265075180 0.369583690 0.521539890 0.184207240 0.361494940 0.542286030 0.242722010 0.441973060 0.369224200 0.187691200 0.450752380 0.383079030 0.147578710 0.554122250 0.733391280 0.120300600 0.490770740 0.684816840 0.655302530 0.598793510 0.369843160 0.620539770 0.617648060 0.277563690 0.533535680 0.644521900 0.378958740 0.621356090 0.495729270 0.506720610 0.563014450 0.487014830 0.523714750 0.590082030 0.563004890 0.553245970 0.628455220 0.775211960 0.523224590 0.669293240 0.711019040 0.514393590 0.614742400 0.691870700 0.552825990 0.550233410 0.766352750 0.373362530 0.661231420 0.790468930 0.343022140 0.524808010 0.427626840 0.219980930 0.601699640 0.445628230 0.171299350 0.561325290 0.244416520 0.376403900 0.504535710 0.333206380 0.358518660 0.648838910 0.332190860 0.414459910 0.643355860 0.254656210 0.288850180 0.693862850 0.413083280 0.296159230 0.683571120 0.375248350 0.198476520 0.495269130 0.275252060 0.187351190 0.534881290 0.216560580 0.194366280 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) 0.36957875 0.57585774 0.41176118 0.36520816 0.46392436 0.55708894 0.46005504 0.50332078 0.39295101 0.62212446 0.61719105 0.35107833 0.58932914 0.52235263 0.50383062 0.63369947 0.72243280 0.50505650 0.34636460 0.54915784 0.52220350 0.43109328 0.58565260 0.40733784 0.24095650 0.55199545 0.55659099 0.19879412 0.46549850 0.69826725 0.22180064 0.40611669 0.51568763 0.58000981 0.55469909 0.38875667 0.61573778 0.70537068 0.38788628 0.57245937 0.42948479 0.24875225 0.54130544 0.29510793 0.31516821 0.63951806 0.32607634 0.31692775 0.35947422 0.60585867 0.59843703 0.29139206 0.54741699 0.51534051 0.44396520 0.62172246 0.50570894 0.44339150 0.63852505 0.32505550 0.53186588 0.59548358 0.38336801 0.57896851 0.49024016 0.32148420 0.56078560 0.72058843 0.37636717 0.64336209 0.75472759 0.31800852 0.22124797 0.47379590 0.59080090 0.21572718 0.42745300 0.40531955 0.14833992 0.50451719 0.71839336 0.58502018 0.35147530 0.29170805 0.68063087 0.37230334 0.26577093 0.51747435 0.25205460 0.22832765 0.35965334 0.54004947 0.35944305 0.35401743 0.62414184 0.39469160 0.38930733 0.62424435 0.58866449 0.35655672 0.42531683 0.50771585 0.34950232 0.45008458 0.62079305 0.40154003 0.46268499 0.56696862 0.49573442 0.51257466 0.38986927 0.45146211 0.48007748 0.32846097 0.45455014 0.46830192 0.44855563 0.47481440 0.63538743 0.51284588 0.47494215 0.63918056 0.31035451 0.23919853 0.59610482 0.63688673 0.21202895 0.58003048 0.48500664 0.19209254 0.39243406 0.71252426 0.23033278 0.49471908 0.76425664 0.26507518 0.36958369 0.52153989 0.18420724 0.36149494 0.54228603 0.24272201 0.44197306 0.36922420 0.18769120 0.45075238 0.38307903 0.14757871 0.55412225 0.73339128 0.12030060 0.49077074 0.68481684 0.65530253 0.59879351 0.36984316 0.62053977 0.61764806 0.27756369 0.53353568 0.64452190 0.37895874 0.62135609 0.49572927 0.50672061 0.56301445 0.48701483 0.52371475 0.59008203 0.56300489 0.55324597 0.62845522 0.77521196 0.52322459 0.66929324 0.71101904 0.51439359 0.61474240 0.69187070 0.55282599 0.55023341 0.76635275 0.37336253 0.66123142 0.79046893 0.34302214 0.52480801 0.42762684 0.21998093 0.60169964 0.44562823 0.17129935 0.56132529 0.24441652 0.37640390 0.50453571 0.33320638 0.35851866 0.64883891 0.33219086 0.41445991 0.64335586 0.25465621 0.28885018 0.69386285 0.41308328 0.29615923 0.68357112 0.37524835 0.19847652 0.49526913 0.27525206 0.18735119 0.53488129 0.21656058 0.19436628 position of ions in cartesian coordinates (Angst): 11.08736250 11.51715480 6.17641770 10.95624480 9.27848720 8.35633410 13.80165120 10.06641560 5.89426515 18.66373380 12.34382100 5.26617495 17.67987420 10.44705260 7.55745930 19.01098410 14.44865600 7.57584750 10.39093800 10.98315680 7.83305250 12.93279840 11.71305200 6.11006760 7.22869500 11.03990900 8.34886485 5.96382360 9.30997000 10.47400875 6.65401920 8.12233380 7.73531445 17.40029430 11.09398180 5.83135005 18.47213340 14.10741360 5.81829420 17.17378110 8.58969580 3.73128375 16.23916320 5.90215860 4.72752315 19.18554180 6.52152680 4.75391625 10.78422660 12.11717340 8.97655545 8.74176180 10.94833980 7.73010765 13.31895600 12.43444920 7.58563410 13.30174500 12.77050100 4.87583250 15.95597640 11.90967160 5.75052015 17.36905530 9.80480320 4.82226300 16.82356800 14.41176860 5.64550755 19.30086270 15.09455180 4.77012780 6.63743910 9.47591800 8.86201350 6.47181540 8.54906000 6.07979325 4.45019760 10.09034380 10.77590040 17.55060540 7.02950600 4.37562075 20.41892610 7.44606680 3.98656395 15.52423050 5.04109200 3.42491475 10.78960020 10.80098940 5.39164575 10.62052290 12.48283680 5.92037400 11.67921990 12.48488700 8.82996735 10.69670160 8.50633660 7.61573775 10.48506960 9.00169160 9.31189575 12.04620090 9.25369980 8.50452930 14.87203260 10.25149320 5.84803905 13.54386330 9.60154960 4.92691455 13.63650420 9.36603840 6.72833445 14.24443200 12.70774860 7.69268820 14.24826450 12.78361120 4.65531765 7.17595590 11.92209640 9.55330095 6.36086850 11.60060960 7.27509960 5.76277620 7.84868120 10.68786390 6.90998340 9.89438160 11.46384960 7.95225540 7.39167380 7.82309835 5.52621720 7.22989880 8.13429045 7.28166030 8.83946120 5.53836300 5.63073600 9.01504760 5.74618545 4.42736130 11.08244500 11.00086920 3.60901800 9.81541480 10.27225260 19.65907590 11.97587020 5.54764740 18.61619310 12.35296120 4.16345535 16.00607040 12.89043800 5.68438110 18.64068270 9.91458540 7.60080915 16.89043350 9.74029660 7.85572125 17.70246090 11.26009780 8.29868955 18.85365660 15.50423920 7.84836885 20.07879720 14.22038080 7.71590385 18.44227200 13.83741400 8.29238985 16.50700230 15.32705500 5.60043795 19.83694260 15.80937860 5.14533210 15.74424030 8.55253680 3.29971395 18.05098920 8.91256460 2.56949025 16.83975870 4.88833040 5.64605850 15.13607130 6.66412760 5.37777990 19.46516730 6.64381720 6.21689865 19.30067580 5.09312420 4.33275270 20.81588550 8.26166560 4.44238845 20.50713360 7.50496700 2.97714780 14.85807390 5.50504120 2.81026785 16.04643870 4.33121160 2.91549420 -------------------------------------------------------------------------------------------------------- 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 1508464. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2393 Maximum index for augmentation-charges 4248 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1630103E+04 (-0.4228194E+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 = 16509.13277234 -Hartree energ DENC = -22023.59195749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44084573 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02786798 eigenvalues EBANDS = -925.75627391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1630.10320684 eV energy without entropy = 1630.07533886 energy(sigma->0) = 1630.09391751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326317E+04 (-0.1247482E+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 = 16509.13277234 -Hartree energ DENC = -22023.59195749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44084573 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05520967 eigenvalues EBANDS = -2251.99000748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.78639563 eV energy without entropy = 303.84160530 energy(sigma->0) = 303.80479885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6589440E+03 (-0.6528248E+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 = 16509.13277234 -Hartree energ DENC = -22023.59195749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44084573 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02050124 eigenvalues EBANDS = -2911.00968410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.15757009 eV energy without entropy = -355.17807133 energy(sigma->0) = -355.16440384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7781262E+02 (-0.7752694E+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 = 16509.13277234 -Hartree energ DENC = -22023.59195749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44084573 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03378990 eigenvalues EBANDS = -2988.83559246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.97018979 eV energy without entropy = -433.00397968 energy(sigma->0) = -432.98145309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1766521E+01 (-0.1763285E+01) number of electron 184.0000006 magnetization augmentation part 8.2934111 magnetization Broyden mixing: rms(total) = 0.42622E+01 rms(broyden)= 0.42597E+01 rms(prec ) = 0.44217E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22023.59195749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44084573 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03410776 eigenvalues EBANDS = -2990.60243101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.73671047 eV energy without entropy = -434.77081824 energy(sigma->0) = -434.74807973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4589009E+02 (-0.1481598E+02) number of electron 184.0000000 magnetization augmentation part 6.4166058 magnetization Broyden mixing: rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01 rms(prec ) = 0.21172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 1.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22448.50688383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.66225148 PAW double counting = 10134.22483857 -9988.74248893 entropy T*S EENTRO = 0.04393809 eigenvalues EBANDS = -2539.90275761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.84662429 eV energy without entropy = -388.89056238 energy(sigma->0) = -388.86127032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3506434E+01 (-0.1256123E+01) number of electron 183.9999998 magnetization augmentation part 6.1178087 magnetization Broyden mixing: rms(total) = 0.10375E+01 rms(broyden)= 0.10372E+01 rms(prec ) = 0.10628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 1.2917 1.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22590.29534701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.89907790 PAW double counting = 15073.11522746 -14928.38965070 entropy T*S EENTRO = 0.04978021 eigenvalues EBANDS = -2402.09375622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.34019042 eV energy without entropy = -385.38997064 energy(sigma->0) = -385.35678383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1417789E+01 (-0.2843308E+00) number of electron 183.9999999 magnetization augmentation part 6.2163706 magnetization Broyden mixing: rms(total) = 0.42512E+00 rms(broyden)= 0.42507E+00 rms(prec ) = 0.44387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 2.2819 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22661.59776821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.83680507 PAW double counting = 17293.11973184 -17148.60838278 entropy T*S EENTRO = 0.01611797 eigenvalues EBANDS = -2333.06338366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.92240183 eV energy without entropy = -383.93851980 energy(sigma->0) = -383.92777449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5722062E+00 (-0.6686403E-01) number of electron 183.9999999 magnetization augmentation part 6.1851917 magnetization Broyden mixing: rms(total) = 0.95508E-01 rms(broyden)= 0.95433E-01 rms(prec ) = 0.11567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 2.2799 1.0187 1.0187 1.2323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22744.69437429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05022085 PAW double counting = 18988.26684873 -18844.07213776 entropy T*S EENTRO = 0.02367040 eigenvalues EBANDS = -2253.29890150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35019562 eV energy without entropy = -383.37386602 energy(sigma->0) = -383.35808575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5757842E-01 (-0.1320664E-01) number of electron 183.9999998 magnetization augmentation part 6.1744376 magnetization Broyden mixing: rms(total) = 0.69235E-01 rms(broyden)= 0.69195E-01 rms(prec ) = 0.85673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 2.2512 1.4108 1.0515 1.0515 0.8643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22765.82014955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57417143 PAW double counting = 19039.37340360 -18895.12978771 entropy T*S EENTRO = 0.02828713 eigenvalues EBANDS = -2232.69302005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29261720 eV energy without entropy = -383.32090434 energy(sigma->0) = -383.30204625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2546899E-01 (-0.2673524E-02) number of electron 183.9999998 magnetization augmentation part 6.1735480 magnetization Broyden mixing: rms(total) = 0.45674E-01 rms(broyden)= 0.45654E-01 rms(prec ) = 0.62273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 2.2013 2.2013 1.1200 1.1200 0.8462 0.8462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22779.77910136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81651202 PAW double counting = 19037.83205828 -18893.53186367 entropy T*S EENTRO = 0.02718930 eigenvalues EBANDS = -2219.00642072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26714821 eV energy without entropy = -383.29433751 energy(sigma->0) = -383.27621131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2247215E-01 (-0.4858845E-02) number of electron 183.9999998 magnetization augmentation part 6.1740100 magnetization Broyden mixing: rms(total) = 0.46192E-01 rms(broyden)= 0.46045E-01 rms(prec ) = 0.57332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 2.2692 2.2692 1.1183 1.1183 0.9446 0.9446 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22801.05822697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16964012 PAW double counting = 19018.40116197 -18874.03877678 entropy T*S EENTRO = 0.02559828 eigenvalues EBANDS = -2198.11855061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24467606 eV energy without entropy = -383.27027434 energy(sigma->0) = -383.25320882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4723973E-02 (-0.3980933E-02) number of electron 183.9999998 magnetization augmentation part 6.1711922 magnetization Broyden mixing: rms(total) = 0.22331E-01 rms(broyden)= 0.22145E-01 rms(prec ) = 0.34292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 2.8233 2.6220 1.0704 1.0704 0.9529 0.9612 0.9612 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22807.87503709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28727461 PAW double counting = 19017.36731926 -18872.99918643 entropy T*S EENTRO = 0.02663703 eigenvalues EBANDS = -2191.42143740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23995209 eV energy without entropy = -383.26658912 energy(sigma->0) = -383.24883110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) : 0.1712080E-02 (-0.9371578E-03) number of electron 183.9999998 magnetization augmentation part 6.1696592 magnetization Broyden mixing: rms(total) = 0.15028E-01 rms(broyden)= 0.15021E-01 rms(prec ) = 0.23221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 3.0958 2.4946 1.2192 1.2192 1.0452 1.0452 0.9634 0.9069 0.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22824.09001188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51985578 PAW double counting = 18994.85422522 -18850.45419672 entropy T*S EENTRO = 0.02572907 eigenvalues EBANDS = -2175.46831943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23824001 eV energy without entropy = -383.26396908 energy(sigma->0) = -383.24681637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9914047E-02 (-0.7341056E-03) number of electron 183.9999998 magnetization augmentation part 6.1664649 magnetization Broyden mixing: rms(total) = 0.11802E-01 rms(broyden)= 0.11796E-01 rms(prec ) = 0.17361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 3.6622 2.4925 1.5589 1.4675 0.9580 0.9580 0.9639 0.9639 0.8015 0.3535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22833.11379506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61310343 PAW double counting = 18988.08029515 -18843.68040230 entropy T*S EENTRO = 0.02552713 eigenvalues EBANDS = -2166.54736034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24815406 eV energy without entropy = -383.27368119 energy(sigma->0) = -383.25666310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1156102E-01 (-0.3795497E-03) number of electron 183.9999998 magnetization augmentation part 6.1673415 magnetization Broyden mixing: rms(total) = 0.76157E-02 rms(broyden)= 0.75880E-02 rms(prec ) = 0.10697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5679 4.9037 2.4524 2.4524 1.1956 1.1956 1.0335 1.0335 0.9044 0.9044 0.8171 0.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22842.29118970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66106611 PAW double counting = 18964.81561380 -18820.40493744 entropy T*S EENTRO = 0.02592415 eigenvalues EBANDS = -2157.44066994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25971508 eV energy without entropy = -383.28563923 energy(sigma->0) = -383.26835646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1030413E-01 (-0.3440619E-03) number of electron 183.9999998 magnetization augmentation part 6.1673014 magnetization Broyden mixing: rms(total) = 0.71434E-02 rms(broyden)= 0.71392E-02 rms(prec ) = 0.84767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5442 5.3725 2.5371 2.4490 1.0350 1.0350 1.1316 1.1316 1.0495 0.8568 0.8568 0.7220 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22848.21489512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69526862 PAW double counting = 18960.75490864 -18816.34297052 entropy T*S EENTRO = 0.02589222 eigenvalues EBANDS = -2151.56270099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27001921 eV energy without entropy = -383.29591143 energy(sigma->0) = -383.27864995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5065529E-02 (-0.8689640E-04) number of electron 183.9999998 magnetization augmentation part 6.1672491 magnetization Broyden mixing: rms(total) = 0.50614E-02 rms(broyden)= 0.50571E-02 rms(prec ) = 0.60932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 5.4039 2.5499 2.5499 1.1958 1.1958 1.0053 1.0053 1.1340 1.1340 0.9096 0.8933 0.8933 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22849.33762925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69192000 PAW double counting = 18962.61315379 -18818.20033026 entropy T*S EENTRO = 0.02572281 eigenvalues EBANDS = -2150.44239977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27508474 eV energy without entropy = -383.30080755 energy(sigma->0) = -383.28365901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5244627E-02 (-0.3653595E-04) number of electron 183.9999998 magnetization augmentation part 6.1667764 magnetization Broyden mixing: rms(total) = 0.27948E-02 rms(broyden)= 0.27924E-02 rms(prec ) = 0.37768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6388 6.4976 2.9253 2.3679 1.5012 1.5012 1.2863 0.9528 0.9528 1.0008 1.0008 0.9075 0.9075 0.7871 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22850.15039660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69131267 PAW double counting = 18969.97338575 -18825.56103548 entropy T*S EENTRO = 0.02566915 eigenvalues EBANDS = -2149.63374279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28032937 eV energy without entropy = -383.30599851 energy(sigma->0) = -383.28888575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6372635E-02 (-0.4074509E-04) number of electron 183.9999998 magnetization augmentation part 6.1667128 magnetization Broyden mixing: rms(total) = 0.27093E-02 rms(broyden)= 0.27045E-02 rms(prec ) = 0.31592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6908 6.9979 3.2507 2.2795 2.2795 1.0920 1.0920 1.1787 1.1787 0.9818 0.9818 0.9688 0.9688 0.9443 0.8134 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.02952422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67887562 PAW double counting = 18973.53348938 -18829.11937483 entropy T*S EENTRO = 0.02552452 eigenvalues EBANDS = -2148.75017042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28670200 eV energy without entropy = -383.31222652 energy(sigma->0) = -383.29521017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2517249E-02 (-0.1897638E-04) number of electron 183.9999998 magnetization augmentation part 6.1667331 magnetization Broyden mixing: rms(total) = 0.15578E-02 rms(broyden)= 0.15570E-02 rms(prec ) = 0.19030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6808 7.1676 3.5688 2.2658 2.2658 1.1438 1.1438 1.1779 1.1779 0.9242 0.9242 1.0551 1.0551 0.9482 0.9482 0.7723 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.21345122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67294309 PAW double counting = 18973.07815830 -18828.66342565 entropy T*S EENTRO = 0.02554266 eigenvalues EBANDS = -2148.56346436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28921925 eV energy without entropy = -383.31476191 energy(sigma->0) = -383.29773347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1540781E-02 (-0.9499459E-05) number of electron 183.9999998 magnetization augmentation part 6.1666811 magnetization Broyden mixing: rms(total) = 0.11404E-02 rms(broyden)= 0.11387E-02 rms(prec ) = 0.13651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7097 7.5614 3.9034 2.3604 2.3604 1.4208 1.4208 1.0967 1.0967 0.9499 0.9499 1.0531 1.0531 0.8832 0.8832 0.8587 0.8587 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.25945846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66953602 PAW double counting = 18972.56930918 -18828.15490878 entropy T*S EENTRO = 0.02556653 eigenvalues EBANDS = -2148.51528247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29076003 eV energy without entropy = -383.31632656 energy(sigma->0) = -383.29928221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.8877791E-03 (-0.2959126E-05) number of electron 183.9999998 magnetization augmentation part 6.1667377 magnetization Broyden mixing: rms(total) = 0.60554E-03 rms(broyden)= 0.60499E-03 rms(prec ) = 0.79398E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7720 8.0241 4.5076 2.5582 2.5582 1.1460 1.1460 1.4636 1.4636 1.2573 0.9226 0.9226 1.0039 1.0039 0.9462 0.9462 0.8364 0.8364 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.31390045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66763850 PAW double counting = 18972.68676635 -18828.27228403 entropy T*S EENTRO = 0.02554837 eigenvalues EBANDS = -2148.45989449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29164781 eV energy without entropy = -383.31719618 energy(sigma->0) = -383.30016393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.7200027E-03 (-0.4331639E-05) number of electron 183.9999998 magnetization augmentation part 6.1667360 magnetization Broyden mixing: rms(total) = 0.46148E-03 rms(broyden)= 0.46107E-03 rms(prec ) = 0.55740E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7871 8.1932 4.9635 2.6397 2.5556 1.1428 1.1428 1.5630 1.5630 1.4695 0.3539 0.9467 0.9467 1.0211 1.0211 0.9495 0.9495 0.8681 0.8681 0.7963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.32951054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66695423 PAW double counting = 18972.53261530 -18828.11822083 entropy T*S EENTRO = 0.02553602 eigenvalues EBANDS = -2148.44421993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29236781 eV energy without entropy = -383.31790383 energy(sigma->0) = -383.30087982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2296169E-03 (-0.7071878E-06) number of electron 183.9999998 magnetization augmentation part 6.1667074 magnetization Broyden mixing: rms(total) = 0.21750E-03 rms(broyden)= 0.21741E-03 rms(prec ) = 0.30485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8306 8.4413 5.3279 3.0372 2.5247 1.9203 1.9203 1.1449 1.1449 0.3539 1.2552 1.2552 0.9437 0.9437 1.0054 1.0054 0.9355 0.9355 0.9157 0.8010 0.8010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.33755771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66716400 PAW double counting = 18972.21412599 -18827.79978435 entropy T*S EENTRO = 0.02553239 eigenvalues EBANDS = -2148.43655569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29259743 eV energy without entropy = -383.31812982 energy(sigma->0) = -383.30110823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1864959E-03 (-0.9897354E-06) number of electron 183.9999998 magnetization augmentation part 6.1667057 magnetization Broyden mixing: rms(total) = 0.26159E-03 rms(broyden)= 0.26144E-03 rms(prec ) = 0.29428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7997 8.4697 5.5588 3.0929 2.5063 1.8659 1.6983 1.1250 1.1250 0.3539 1.3054 1.3054 0.9311 0.9311 1.0102 1.0102 0.9888 0.9888 1.0208 0.8522 0.8522 0.8017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.33329164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66705392 PAW double counting = 18971.90000321 -18827.48557585 entropy T*S EENTRO = 0.02552554 eigenvalues EBANDS = -2148.44097705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29278392 eV energy without entropy = -383.31830947 energy(sigma->0) = -383.30129244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4131653E-04 (-0.1698847E-06) number of electron 183.9999998 magnetization augmentation part 6.1667068 magnetization Broyden mixing: rms(total) = 0.12848E-03 rms(broyden)= 0.12841E-03 rms(prec ) = 0.16104E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8391 8.5321 5.9345 3.3847 2.4753 2.1635 1.6214 1.6214 1.1544 1.1544 1.4083 1.4083 0.3539 0.9379 0.9379 1.0204 1.0204 1.0370 0.9162 0.9162 0.9397 0.7930 0.7295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.33722636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66723628 PAW double counting = 18972.04567366 -18827.63131188 entropy T*S EENTRO = 0.02552172 eigenvalues EBANDS = -2148.43719661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29282524 eV energy without entropy = -383.31834696 energy(sigma->0) = -383.30133248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.5793476E-04 (-0.4644921E-06) number of electron 183.9999998 magnetization augmentation part 6.1666815 magnetization Broyden mixing: rms(total) = 0.32284E-03 rms(broyden)= 0.32269E-03 rms(prec ) = 0.33664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8496 8.6895 6.2460 3.8792 2.6029 2.3681 1.8457 1.1275 1.1275 1.3969 1.3969 1.1926 1.1926 0.3539 0.9256 0.9256 1.0024 1.0024 0.9618 0.9618 0.8788 0.8788 0.7925 0.7925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.33989888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66746107 PAW double counting = 18972.17640422 -18827.76211493 entropy T*S EENTRO = 0.02551834 eigenvalues EBANDS = -2148.43473093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29288318 eV energy without entropy = -383.31840151 energy(sigma->0) = -383.30138929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1410692E-04 (-0.1054960E-06) number of electron 183.9999998 magnetization augmentation part 6.1666897 magnetization Broyden mixing: rms(total) = 0.20941E-03 rms(broyden)= 0.20939E-03 rms(prec ) = 0.21865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8559 8.7633 6.4928 4.0114 2.5793 2.5793 1.8860 1.5938 1.1423 1.1423 1.2402 1.2402 0.3539 1.2770 0.9444 0.9444 1.0251 1.0251 1.1749 0.9018 0.9018 0.9693 0.8325 0.8271 0.6938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.33724061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66730637 PAW double counting = 18972.01236883 -18827.59801296 entropy T*S EENTRO = 0.02551945 eigenvalues EBANDS = -2148.43731630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29289728 eV energy without entropy = -383.31841673 energy(sigma->0) = -383.30140377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.8670555E-05 (-0.1660921E-06) number of electron 183.9999998 magnetization augmentation part 6.1666897 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.13277234 -Hartree energ DENC = -22851.33278493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66719436 PAW double counting = 18972.00185124 -18827.58744756 entropy T*S EENTRO = 0.02551991 eigenvalues EBANDS = -2148.44171692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29290595 eV energy without entropy = -383.31842586 energy(sigma->0) = -383.30141259 -------------------------------------------------------------------------------------------------------- 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 -57.1168 2 -57.1792 3 -57.1255 4 -58.0485 5 -57.9709 6 -58.4087 7 -92.8067 8 -92.8927 9 -92.9873 10 -92.7651 11 -92.7338 12 -93.6545 13 -94.0187 14 -93.5372 15 -93.1951 16 -93.2809 17 -79.1368 18 -79.5707 19 -79.8681 20 -79.5551 21 -80.0497 22 -80.2610 23 -81.0458 24 -80.6613 25 -71.8733 26 -72.1009 27 -72.2521 28 -72.3458 29 -72.7827 30 -72.6253 31 -41.2437 32 -41.1628 33 -43.2410 34 -40.9886 35 -40.9574 36 -41.0232 37 -41.0292 38 -41.0141 39 -41.0318 40 -44.2284 41 -43.9196 42 -39.7721 43 -39.6818 44 -39.8084 45 -39.7966 46 -39.7104 47 -39.7566 48 -42.8333 49 -42.8434 50 -42.9536 51 -42.9678 52 -42.2058 53 -42.1369 54 -44.0684 55 -41.7818 56 -41.7098 57 -41.8102 58 -42.2192 59 -42.1890 60 -42.1751 61 -45.3236 62 -45.0771 63 -40.2736 64 -40.2352 65 -40.2415 66 -40.2028 67 -40.2085 68 -40.2164 69 -43.5181 70 -43.4892 71 -43.3002 72 -43.3245 E-fermi : -5.1040 XC(G=0): -1.0247 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5607 2.00000 2 -24.9666 2.00000 3 -24.6713 2.00000 4 -24.3834 2.00000 5 -24.1372 2.00000 6 -23.8834 2.00000 7 -23.7960 2.00000 8 -23.3440 2.00000 9 -20.9610 2.00000 10 -20.7466 2.00000 11 -20.4281 2.00000 12 -20.2541 2.00000 13 -19.9824 2.00000 14 -19.4426 2.00000 15 -17.7177 2.00000 16 -17.2284 2.00000 17 -16.8332 2.00000 18 -16.7149 2.00000 19 -16.2045 2.00000 20 -15.9022 2.00000 21 -14.3310 2.00000 22 -13.9002 2.00000 23 -13.3837 2.00000 24 -13.1971 2.00000 25 -13.1251 2.00000 26 -12.8255 2.00000 27 -12.7036 2.00000 28 -12.6865 2.00000 29 -12.2961 2.00000 30 -12.0718 2.00000 31 -11.9262 2.00000 32 -11.7456 2.00000 33 -11.7266 2.00000 34 -11.4224 2.00000 35 -11.3311 2.00000 36 -11.2455 2.00000 37 -11.0532 2.00000 38 -10.6937 2.00000 39 -10.5183 2.00000 40 -10.3151 2.00000 41 -10.2929 2.00000 42 -10.1758 2.00000 43 -10.0074 2.00000 44 -9.9116 2.00000 45 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-0.00000 98 -0.2304 -0.00000 99 -0.0823 -0.00000 100 0.0382 -0.00000 101 0.0638 -0.00000 102 0.0811 -0.00000 103 0.1334 -0.00000 104 0.2516 0.00000 105 0.3042 0.00000 106 0.3416 0.00000 107 0.3894 0.00000 108 0.4634 0.00000 109 0.5034 0.00000 110 0.5304 0.00000 111 0.5555 0.00000 112 0.6202 0.00000 113 0.6348 0.00000 114 0.6998 0.00000 115 0.7027 0.00000 116 0.7352 0.00000 117 0.7648 0.00000 118 0.8136 0.00000 119 0.8474 0.00000 120 0.8738 0.00000 121 0.8886 0.00000 122 0.9112 0.00000 123 0.9600 0.00000 124 0.9670 0.00000 125 0.9786 0.00000 126 1.0251 0.00000 127 1.0430 0.00000 128 1.0697 0.00000 129 1.1023 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.152 13.499 0.001 -0.003 -0.002 -0.002 0.009 0.005 13.499 17.948 0.001 -0.004 -0.002 -0.002 0.012 0.007 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4548.34992 5917.22838 6043.54205 1550.48117 986.60009 -2201.30790 Hartree 6295.27526 7975.64010 8580.41849 1293.00533 815.61947 -2020.23332 E(xc) -723.35611 -724.10311 -725.40641 0.73395 0.40059 -0.20253 Local -12778.38427-15869.62256-16659.44504 -2818.78609 -1774.98497 4226.22392 n-local -66.53095 -62.46361 -66.72791 0.49031 0.36412 0.55137 augment 8.33525 9.71216 13.55011 -1.27841 -1.09405 -0.13004 Kinetic 2696.58412 2730.03683 2789.69867 -22.31924 -27.01257 -4.93990 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.9640305 -10.8090757 -11.6072987 2.3270246 -0.1073101 -0.0383861 in kB -1.2397346 -1.9242285 -2.0663279 0.4142562 -0.0191033 -0.0068335 external PRESSURE = -1.7434303 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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7.83305 -0.091722 -0.005843 0.047109 12.93280 11.71305 6.11007 -0.045405 -0.105917 0.036008 7.22870 11.03991 8.34886 -0.014948 -0.135516 0.021889 5.96382 9.30997 10.47401 -0.022923 0.050666 -0.071169 6.65402 8.12233 7.73531 -0.021943 0.072344 -0.003951 17.40029 11.09398 5.83135 -0.151876 0.151782 0.017013 18.47213 14.10741 5.81829 0.087881 0.042447 0.005049 17.17378 8.58970 3.73128 -0.006889 0.111746 0.002418 16.23916 5.90216 4.72752 0.053630 0.080955 0.127879 19.18554 6.52153 4.75392 0.071376 0.008045 0.006546 10.78423 12.11717 8.97656 -0.013854 -0.024202 -0.004226 8.74176 10.94834 7.73011 -0.017972 0.036252 0.001026 13.31896 12.43445 7.58563 -0.018910 -0.058754 0.042546 13.30174 12.77050 4.87583 -0.081425 -0.038986 -0.023119 15.95598 11.90967 5.75052 -0.096470 0.100140 0.025608 17.36906 9.80480 4.82226 0.017402 0.030084 -0.003094 16.82357 14.41177 5.64551 0.069486 0.087124 0.000333 19.30086 15.09455 4.77013 0.002069 0.031014 -0.009422 6.63744 9.47592 8.86201 0.029175 0.044639 -0.008084 6.47182 8.54906 6.07979 -0.023608 -0.011236 -0.010421 4.45020 10.09034 10.77590 -0.002583 -0.020472 0.017326 17.55061 7.02951 4.37562 -0.066645 -0.041992 0.009221 20.41893 7.44607 3.98656 -0.059702 -0.034767 0.061044 15.52423 5.04109 3.42491 -0.024177 -0.027073 -0.135335 10.78960 10.80099 5.39165 -0.006318 -0.000183 0.012114 10.62052 12.48284 5.92037 -0.028234 0.033799 0.000182 11.67922 12.48489 8.82997 0.037303 0.013172 -0.005441 10.69670 8.50634 7.61574 -0.007474 0.012218 0.004536 10.48507 9.00169 9.31190 -0.010801 0.006702 -0.004130 12.04620 9.25370 8.50453 0.003007 0.000110 0.009055 14.87203 10.25149 5.84804 -0.052383 -0.107016 0.030272 13.54386 9.60155 4.92691 -0.215729 -0.098169 0.202152 13.63650 9.36604 6.72833 -0.260205 -0.027645 -0.173325 14.24443 12.70775 7.69269 0.012817 -0.073709 -0.000665 14.24826 12.78361 4.65532 -0.041526 -0.132978 -0.123245 7.17596 11.92210 9.55330 0.009817 0.024556 0.005071 6.36087 11.60061 7.27510 0.002839 0.020488 -0.015234 5.76278 7.84868 10.68786 0.009602 -0.010647 0.005711 6.90998 9.89438 11.46385 0.006790 0.003769 0.016232 7.95226 7.39167 7.82310 0.008266 -0.013676 -0.009488 5.52622 7.22990 8.13429 -0.004182 -0.003337 0.003205 7.28166 8.83946 5.53836 0.003251 0.011601 0.001476 5.63074 9.01505 5.74619 0.033882 -0.008597 0.014982 4.42736 11.08244 11.00087 0.003953 -0.005456 -0.006216 3.60902 9.81541 10.27225 0.029731 0.006424 0.011839 19.65908 11.97587 5.54765 0.251521 0.069475 -0.057714 18.61619 12.35296 4.16346 0.071520 0.005451 -0.033650 16.00607 12.89044 5.68438 0.433005 0.104562 0.028443 18.64068 9.91459 7.60081 0.043042 -0.048729 0.084549 16.89043 9.74030 7.85572 0.004189 0.024709 -0.047354 17.70246 11.26010 8.29869 0.014250 -0.002482 0.001630 18.85366 15.50424 7.84837 -0.002003 -0.001803 0.001593 20.07880 14.22038 7.71590 -0.001031 -0.000777 0.002739 18.44227 13.83741 8.29239 -0.003876 -0.001822 0.004824 16.50700 15.32706 5.60044 0.003037 0.039493 -0.008611 19.83694 15.80938 5.14533 0.002932 0.015767 -0.006646 15.74424 8.55254 3.29971 0.015385 -0.003311 0.014945 18.05099 8.91256 2.56949 -0.003346 -0.007392 0.002567 16.83976 4.88833 5.64606 -0.011251 0.007322 -0.013118 15.13607 6.66413 5.37778 0.011154 -0.007508 -0.017544 19.46517 6.64382 6.21690 -0.006873 0.004030 -0.008788 19.30068 5.09312 4.33275 0.000357 0.005771 -0.004445 20.81589 8.26167 4.44239 0.018299 0.013698 0.002441 20.50713 7.50497 2.97715 0.010162 0.010942 -0.057042 14.85807 5.50504 2.81027 0.004032 -0.018031 0.025944 16.04644 4.33121 2.91549 -0.008678 0.007584 0.018446 ----------------------------------------------------------------------------------- total drift: 0.009603 -0.019837 -0.028514 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2929059536 eV energy without entropy= -383.3184258632 energy(sigma->0) = -383.30141259 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.182 2 0.672 1.504 0.017 2.193 3 0.674 1.510 0.017 2.201 4 0.672 1.503 0.013 2.188 5 0.672 1.507 0.017 2.195 6 0.671 1.505 0.017 2.194 7 0.667 0.958 0.332 1.957 8 0.673 0.957 0.313 1.943 9 0.673 0.964 0.274 1.911 10 0.678 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.665 0.965 0.342 1.971 13 0.672 0.959 0.316 1.947 14 0.672 0.964 0.276 1.911 15 0.679 0.982 0.236 1.897 16 0.679 0.979 0.239 1.896 17 1.245 2.946 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.247 2.940 0.011 4.198 21 1.243 2.966 0.010 4.219 22 1.230 2.988 0.004 4.221 23 1.240 2.959 0.009 4.208 24 1.245 2.945 0.011 4.201 25 0.975 2.188 0.006 3.169 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.196 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.165 0.002 0.000 0.167 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.163 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 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 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.09 55.83 3.04 91.96 total amount of memory used by VASP MPI-rank0 1508464. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 290.355 User time (sec): 285.768 System time (sec): 4.587 Elapsed time (sec): 290.468 Maximum memory used (kb): 2879648. Average memory used (kb): N/A Minor page faults: 234793 Major page faults: 0 Voluntary context switches: 4430