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 01:16:56 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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.85 7 1.88 2 0.375 0.417 0.570- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.465 0.514 0.412- 39 1.09 38 1.09 37 1.09 8 1.85 4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.518 0.394 0.465- 55 1.09 56 1.09 57 1.09 12 1.85 6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.416 0.570 0.419- 20 1.66 19 1.68 3 1.85 1 1.85 9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.576 0.389 0.426- 21 1.65 22 1.65 5 1.85 4 1.88 13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.510 0.459- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.75 16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.347 0.553 0.610- 33 0.98 7 1.65 18 0.290 0.470 0.527- 9 1.64 7 1.65 19 0.419 0.613 0.515- 40 0.97 8 1.68 20 0.417 0.620 0.330- 41 0.97 8 1.66 21 0.605 0.341 0.494- 54 0.98 12 1.65 22 0.597 0.466 0.430- 14 1.65 12 1.65 23 0.579 0.229 0.385- 61 0.97 13 1.68 24 0.593 0.231 0.211- 62 0.97 13 1.67 25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76 26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72 27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73 28 0.626 0.591 0.486- 14 1.74 15 1.75 16 1.76 29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72 30 0.685 0.639 0.633- 71 1.02 72 1.02 15 1.72 31 0.362 0.485 0.374- 1 1.10 32 0.337 0.563 0.402- 1 1.10 33 0.370 0.585 0.597- 17 0.98 34 0.372 0.376 0.522- 2 1.10 35 0.362 0.399 0.634- 2 1.10 36 0.411 0.428 0.578- 2 1.10 37 0.498 0.538 0.413- 3 1.09 38 0.464 0.482 0.353- 3 1.09 39 0.464 0.482 0.470- 3 1.09 40 0.444 0.642 0.525- 19 0.97 41 0.446 0.628 0.303- 20 0.97 42 0.232 0.522 0.635- 9 1.49 43 0.213 0.503 0.480- 9 1.49 44 0.170 0.321 0.689- 10 1.49 45 0.205 0.418 0.762- 10 1.49 46 0.280 0.306 0.550- 11 1.49 47 0.201 0.274 0.545- 11 1.49 48 0.262 0.364 0.383- 26 1.02 49 0.207 0.351 0.377- 26 1.02 50 0.135 0.489 0.697- 27 1.02 51 0.112 0.436 0.624- 27 1.02 52 0.560 0.389 0.262- 4 1.10 53 0.615 0.362 0.289- 4 1.10 54 0.602 0.294 0.476- 21 0.98 55 0.500 0.425 0.416- 5 1.09 56 0.515 0.420 0.529- 5 1.09 57 0.499 0.347 0.465- 5 1.09 58 0.493 0.204 0.262- 6 1.10 59 0.493 0.282 0.203- 6 1.10 60 0.482 0.280 0.320- 6 1.10 61 0.582 0.181 0.382- 23 0.97 62 0.580 0.227 0.152- 24 0.97 63 0.663 0.482 0.540- 14 1.50 64 0.673 0.510 0.382- 14 1.49 65 0.605 0.681 0.603- 15 1.49 66 0.616 0.566 0.658- 15 1.49 67 0.552 0.644 0.415- 16 1.50 68 0.619 0.714 0.425- 16 1.49 69 0.597 0.588 0.267- 29 1.02 70 0.644 0.630 0.273- 29 1.02 71 0.706 0.602 0.651- 30 1.02 72 0.702 0.678 0.605- 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) 0.362188740 0.525698600 0.423564340 0.374978710 0.416634600 0.569973080 0.465121430 0.514466150 0.411504200 0.579640330 0.357073150 0.308246960 0.517847500 0.394244020 0.464511750 0.502740100 0.257399170 0.266794130 0.343305200 0.492566470 0.534610360 0.416246530 0.570451060 0.418592920 0.238062150 0.476176890 0.557243550 0.182413220 0.393160370 0.680570340 0.234050700 0.327433290 0.524693520 0.576132700 0.389410750 0.425619990 0.563645780 0.268018590 0.290419540 0.641057690 0.510338550 0.458928230 0.632105100 0.619220530 0.596341650 0.601747290 0.645230190 0.406916710 0.346612060 0.552816360 0.609842260 0.290416420 0.470472590 0.526644640 0.418998190 0.612502400 0.515137960 0.417246360 0.620175810 0.330117740 0.604680070 0.341027800 0.493738770 0.597240170 0.465531660 0.430278640 0.578937290 0.229347010 0.384660400 0.593342790 0.231092070 0.210501630 0.218449220 0.397456910 0.588705050 0.235271380 0.339768480 0.411071310 0.134874630 0.441456830 0.673412080 0.625651660 0.591423590 0.486255570 0.612862870 0.625927920 0.297336860 0.684949160 0.639087030 0.632863110 0.361977190 0.485258350 0.373504340 0.337289310 0.562653060 0.401526660 0.370367140 0.585005070 0.596788040 0.371644610 0.375609070 0.521515420 0.362317410 0.398549680 0.634487760 0.410694570 0.427586650 0.578291580 0.497776820 0.538471330 0.412619510 0.463838280 0.482282290 0.352977340 0.464373960 0.482312400 0.470002000 0.444463160 0.641527240 0.524648740 0.446231930 0.627533150 0.303037460 0.232322220 0.521858670 0.635227990 0.212588120 0.502773490 0.479528670 0.169543880 0.321475890 0.688702530 0.205461850 0.417524150 0.762437330 0.279967820 0.305798140 0.549630450 0.200909920 0.274076920 0.545039200 0.261690680 0.363860520 0.383199450 0.206782100 0.350532130 0.377144100 0.134711710 0.489073880 0.697123680 0.112223410 0.435531800 0.623587370 0.560178020 0.388862410 0.262362830 0.614917160 0.362238590 0.288631230 0.601994610 0.294149320 0.475996960 0.500405660 0.424990060 0.416053760 0.514861950 0.419722430 0.528716320 0.499117480 0.347258160 0.465489320 0.493409010 0.204288020 0.262169400 0.493471810 0.281528830 0.203407120 0.482325190 0.280243250 0.319591760 0.581620920 0.180984590 0.382436970 0.580136670 0.226987510 0.151782890 0.663201370 0.481716570 0.539712960 0.672881450 0.510109560 0.382339800 0.604633870 0.681301120 0.602990400 0.615797070 0.566296930 0.658007730 0.551957830 0.644370320 0.414619380 0.618714150 0.714130860 0.425082250 0.596537070 0.587556590 0.267339090 0.644413860 0.629518050 0.273149970 0.706337330 0.601776100 0.650595240 0.701928000 0.678194320 0.605493990 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) 0.36218874 0.52569860 0.42356434 0.37497871 0.41663460 0.56997308 0.46512143 0.51446615 0.41150420 0.57964033 0.35707315 0.30824696 0.51784750 0.39424402 0.46451175 0.50274010 0.25739917 0.26679413 0.34330520 0.49256647 0.53461036 0.41624653 0.57045106 0.41859292 0.23806215 0.47617689 0.55724355 0.18241322 0.39316037 0.68057034 0.23405070 0.32743329 0.52469352 0.57613270 0.38941075 0.42561999 0.56364578 0.26801859 0.29041954 0.64105769 0.51033855 0.45892823 0.63210510 0.61922053 0.59634165 0.60174729 0.64523019 0.40691671 0.34661206 0.55281636 0.60984226 0.29041642 0.47047259 0.52664464 0.41899819 0.61250240 0.51513796 0.41724636 0.62017581 0.33011774 0.60468007 0.34102780 0.49373877 0.59724017 0.46553166 0.43027864 0.57893729 0.22934701 0.38466040 0.59334279 0.23109207 0.21050163 0.21844922 0.39745691 0.58870505 0.23527138 0.33976848 0.41107131 0.13487463 0.44145683 0.67341208 0.62565166 0.59142359 0.48625557 0.61286287 0.62592792 0.29733686 0.68494916 0.63908703 0.63286311 0.36197719 0.48525835 0.37350434 0.33728931 0.56265306 0.40152666 0.37036714 0.58500507 0.59678804 0.37164461 0.37560907 0.52151542 0.36231741 0.39854968 0.63448776 0.41069457 0.42758665 0.57829158 0.49777682 0.53847133 0.41261951 0.46383828 0.48228229 0.35297734 0.46437396 0.48231240 0.47000200 0.44446316 0.64152724 0.52464874 0.44623193 0.62753315 0.30303746 0.23232222 0.52185867 0.63522799 0.21258812 0.50277349 0.47952867 0.16954388 0.32147589 0.68870253 0.20546185 0.41752415 0.76243733 0.27996782 0.30579814 0.54963045 0.20090992 0.27407692 0.54503920 0.26169068 0.36386052 0.38319945 0.20678210 0.35053213 0.37714410 0.13471171 0.48907388 0.69712368 0.11222341 0.43553180 0.62358737 0.56017802 0.38886241 0.26236283 0.61491716 0.36223859 0.28863123 0.60199461 0.29414932 0.47599696 0.50040566 0.42499006 0.41605376 0.51486195 0.41972243 0.52871632 0.49911748 0.34725816 0.46548932 0.49340901 0.20428802 0.26216940 0.49347181 0.28152883 0.20340712 0.48232519 0.28024325 0.31959176 0.58162092 0.18098459 0.38243697 0.58013667 0.22698751 0.15178289 0.66320137 0.48171657 0.53971296 0.67288145 0.51010956 0.38233980 0.60463387 0.68130112 0.60299040 0.61579707 0.56629693 0.65800773 0.55195783 0.64437032 0.41461938 0.61871415 0.71413086 0.42508225 0.59653707 0.58755659 0.26733909 0.64441386 0.62951805 0.27314997 0.70633733 0.60177610 0.65059524 0.70192800 0.67819432 0.60549399 position of ions in cartesian coordinates (Angst): 10.86566220 10.51397200 6.35346510 11.24936130 8.33269200 8.54959620 13.95364290 10.28932300 6.17256300 17.38920990 7.14146300 4.62370440 15.53542500 7.88488040 6.96767625 15.08220300 5.14798340 4.00191195 10.29915600 9.85132940 8.01915540 12.48739590 11.40902120 6.27889380 7.14186450 9.52353780 8.35865325 5.47239660 7.86320740 10.20855510 7.02152100 6.54866580 7.87040280 17.28398100 7.78821500 6.38429985 16.90937340 5.36037180 4.35629310 19.23173070 10.20677100 6.88392345 18.96315300 12.38441060 8.94512475 18.05241870 12.90460380 6.10375065 10.39836180 11.05632720 9.14763390 8.71249260 9.40945180 7.89966960 12.56994570 12.25004800 7.72706940 12.51739080 12.40351620 4.95176610 18.14040210 6.82055600 7.40608155 17.91720510 9.31063320 6.45417960 17.36811870 4.58694020 5.76990600 17.80028370 4.62184140 3.15752445 6.55347660 7.94913820 8.83057575 7.05814140 6.79536960 6.16606965 4.04623890 8.82913660 10.10118120 18.76954980 11.82847180 7.29383355 18.38588610 12.51855840 4.46005290 20.54847480 12.78174060 9.49294665 10.85931570 9.70516700 5.60256510 10.11867930 11.25306120 6.02289990 11.11101420 11.70010140 8.95182060 11.14933830 7.51218140 7.82273130 10.86952230 7.97099360 9.51731640 12.32083710 8.55173300 8.67437370 14.93330460 10.76942660 6.18929265 13.91514840 9.64564580 5.29466010 13.93121880 9.64624800 7.05003000 13.33389480 12.83054480 7.86973110 13.38695790 12.55066300 4.54556190 6.96966660 10.43717340 9.52841985 6.37764360 10.05546980 7.19293005 5.08631640 6.42951780 10.33053795 6.16385550 8.35048300 11.43655995 8.39903460 6.11596280 8.24445675 6.02729760 5.48153840 8.17558800 7.85072040 7.27721040 5.74799175 6.20346300 7.01064260 5.65716150 4.04135130 9.78147760 10.45685520 3.36670230 8.71063600 9.35381055 16.80534060 7.77724820 3.93544245 18.44751480 7.24477180 4.32946845 18.05983830 5.88298640 7.13995440 15.01216980 8.49980120 6.24080640 15.44585850 8.39444860 7.93074480 14.97352440 6.94516320 6.98233980 14.80227030 4.08576040 3.93254100 14.80415430 5.63057660 3.05110680 14.46975570 5.60486500 4.79387640 17.44862760 3.61969180 5.73655455 17.40410010 4.53975020 2.27674335 19.89604110 9.63433140 8.09569440 20.18644350 10.20219120 5.73509700 18.13901610 13.62602240 9.04485600 18.47391210 11.32593860 9.87011595 16.55873490 12.88740640 6.21929070 18.56142450 14.28261720 6.37623375 17.89611210 11.75113180 4.01008635 19.33241580 12.59036100 4.09724955 21.19011990 12.03552200 9.75892860 21.05784000 13.56388640 9.08240985 -------------------------------------------------------------------------------------------------------- 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 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2387 Maximum index for augmentation-charges 4256 (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 : 322 total energy-change (2. order) : 0.1510656E+04 (-0.4357006E+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 = 15744.49571281 -Hartree energ DENC = -21256.94037428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41011557 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00410241 eigenvalues EBANDS = -1047.15491256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.65639131 eV energy without entropy = 1510.66049372 energy(sigma->0) = 1510.65775878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1257201E+04 (-0.1179533E+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 = 15744.49571281 -Hartree energ DENC = -21256.94037428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41011557 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01851008 eigenvalues EBANDS = -2304.37867081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.45524555 eV energy without entropy = 253.43673547 energy(sigma->0) = 253.44907552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6110749E+03 (-0.6066407E+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 = 15744.49571281 -Hartree energ DENC = -21256.94037428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41011557 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02314650 eigenvalues EBANDS = -2915.45817741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.61962463 eV energy without entropy = -357.64277113 energy(sigma->0) = -357.62734013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7541536E+02 (-0.7507112E+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 = 15744.49571281 -Hartree energ DENC = -21256.94037428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41011557 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03033831 eigenvalues EBANDS = -2990.88072675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.03498217 eV energy without entropy = -433.06532047 energy(sigma->0) = -433.04509494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1723695E+01 (-0.1720731E+01) number of electron 184.0000035 magnetization augmentation part 8.2941970 magnetization Broyden mixing: rms(total) = 0.42768E+01 rms(broyden)= 0.42742E+01 rms(prec ) = 0.44367E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -21256.94037428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41011557 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03045871 eigenvalues EBANDS = -2992.60454198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.75867698 eV energy without entropy = -434.78913570 energy(sigma->0) = -434.76882989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.4616548E+02 (-0.1497407E+02) number of electron 184.0000033 magnetization augmentation part 6.4031148 magnetization Broyden mixing: rms(total) = 0.20897E+01 rms(broyden)= 0.20889E+01 rms(prec ) = 0.21278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 1.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -21683.36593062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.72461102 PAW double counting = 10157.13249822 -10011.65983483 entropy T*S EENTRO = 0.04083905 eigenvalues EBANDS = -2540.20279438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.59319313 eV energy without entropy = -388.63403218 energy(sigma->0) = -388.60680614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3543414E+01 (-0.1264225E+01) number of electron 184.0000033 magnetization augmentation part 6.1080262 magnetization Broyden mixing: rms(total) = 0.10424E+01 rms(broyden)= 0.10421E+01 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 1.2944 1.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -21824.70921047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.97762007 PAW double counting = 15116.63599734 -14971.90060564 entropy T*S EENTRO = 0.04114360 eigenvalues EBANDS = -2402.83214219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.04977887 eV energy without entropy = -385.09092248 energy(sigma->0) = -385.06349341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1430132E+01 (-0.2308720E+00) number of electron 184.0000034 magnetization augmentation part 6.2051276 magnetization Broyden mixing: rms(total) = 0.42504E+00 rms(broyden)= 0.42498E+00 rms(prec ) = 0.44321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4815 2.2843 1.0800 1.0800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -21895.81819885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.96451057 PAW double counting = 17388.69005781 -17244.17140653 entropy T*S EENTRO = 0.02641042 eigenvalues EBANDS = -2334.04843831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61964647 eV energy without entropy = -383.64605689 energy(sigma->0) = -383.62844995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5502635E+00 (-0.6457295E-01) number of electron 184.0000034 magnetization augmentation part 6.1739509 magnetization Broyden mixing: rms(total) = 0.10977E+00 rms(broyden)= 0.10962E+00 rms(prec ) = 0.13017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 2.2841 1.0001 1.0001 1.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -21977.07128021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15798530 PAW double counting = 19080.64859989 -18936.43902011 entropy T*S EENTRO = 0.03416105 eigenvalues EBANDS = -2256.13724725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06938293 eV energy without entropy = -383.10354398 energy(sigma->0) = -383.08076995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3750650E-01 (-0.4769291E-01) number of electron 184.0000034 magnetization augmentation part 6.1650017 magnetization Broyden mixing: rms(total) = 0.77998E-01 rms(broyden)= 0.77873E-01 rms(prec ) = 0.93364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 2.2564 1.3704 1.0256 1.0256 0.6448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -21994.79057908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62648635 PAW double counting = 19128.12683579 -18983.87334622 entropy T*S EENTRO = 0.02591718 eigenvalues EBANDS = -2238.88460887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03187644 eV energy without entropy = -383.05779362 energy(sigma->0) = -383.04051550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2421739E-01 (-0.3041492E-02) number of electron 184.0000034 magnetization augmentation part 6.1619068 magnetization Broyden mixing: rms(total) = 0.59396E-01 rms(broyden)= 0.59374E-01 rms(prec ) = 0.73768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 2.1823 1.6983 0.9039 0.9039 1.0984 1.0984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22006.38306926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86230181 PAW double counting = 19130.16993997 -18985.87221936 entropy T*S EENTRO = 0.03319403 eigenvalues EBANDS = -2227.55522463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00765904 eV energy without entropy = -383.04085307 energy(sigma->0) = -383.01872372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2252850E-01 (-0.7756853E-02) number of electron 184.0000034 magnetization augmentation part 6.1617429 magnetization Broyden mixing: rms(total) = 0.60725E-01 rms(broyden)= 0.60559E-01 rms(prec ) = 0.71886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1995 2.2361 1.4927 1.2445 1.2445 0.8976 0.8490 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22024.57231938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20597433 PAW double counting = 19123.43085811 -18979.07832959 entropy T*S EENTRO = 0.03992654 eigenvalues EBANDS = -2209.74865896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98513055 eV energy without entropy = -383.02505708 energy(sigma->0) = -382.99843939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.4180409E-02 (-0.6768727E-02) number of electron 184.0000034 magnetization augmentation part 6.1593451 magnetization Broyden mixing: rms(total) = 0.40076E-01 rms(broyden)= 0.39885E-01 rms(prec ) = 0.50380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 2.4492 2.4492 1.1224 1.1224 0.8148 0.7391 0.7391 0.4005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22028.17372647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27147218 PAW double counting = 19126.51293196 -18982.15551021 entropy T*S EENTRO = 0.03832075 eigenvalues EBANDS = -2206.21185676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98095014 eV energy without entropy = -383.01927089 energy(sigma->0) = -382.99372372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3580008E-02 (-0.2553043E-02) number of electron 184.0000034 magnetization augmentation part 6.1595127 magnetization Broyden mixing: rms(total) = 0.35284E-01 rms(broyden)= 0.35209E-01 rms(prec ) = 0.43143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 2.6988 2.6988 0.9454 0.9454 1.1028 1.1028 1.0244 0.7795 0.3062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22041.73385086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47994591 PAW double counting = 19100.87863969 -18956.47699543 entropy T*S EENTRO = 0.03895183 eigenvalues EBANDS = -2192.90147967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97737013 eV energy without entropy = -383.01632196 energy(sigma->0) = -382.99035407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3687011E-02 (-0.1592017E-02) number of electron 184.0000034 magnetization augmentation part 6.1581986 magnetization Broyden mixing: rms(total) = 0.23888E-01 rms(broyden)= 0.23842E-01 rms(prec ) = 0.30482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 3.0794 2.6346 1.2995 1.2995 1.0871 1.0871 0.8587 0.8587 0.6502 0.3169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22052.87699235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64003117 PAW double counting = 19087.29928481 -18942.88162672 entropy T*S EENTRO = 0.04026892 eigenvalues EBANDS = -2181.93944138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98105714 eV energy without entropy = -383.02132606 energy(sigma->0) = -382.99448011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1011009E-01 (-0.9552155E-03) number of electron 184.0000034 magnetization augmentation part 6.1553314 magnetization Broyden mixing: rms(total) = 0.21425E-01 rms(broyden)= 0.21269E-01 rms(prec ) = 0.25557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 3.3997 2.5249 1.3129 1.3129 1.0157 1.0157 0.8763 0.8200 0.8200 0.4913 0.3175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22060.75413185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71678712 PAW double counting = 19072.15242378 -18927.73397184 entropy T*S EENTRO = 0.03801277 eigenvalues EBANDS = -2174.14770561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99116723 eV energy without entropy = -383.02918000 energy(sigma->0) = -383.00383815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3518122E-02 (-0.3293949E-03) number of electron 184.0000034 magnetization augmentation part 6.1557952 magnetization Broyden mixing: rms(total) = 0.14024E-01 rms(broyden)= 0.13946E-01 rms(prec ) = 0.17402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2362 3.5446 2.4931 1.3419 1.3419 0.9089 0.9089 0.9401 0.9401 0.8174 0.8174 0.4636 0.3168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22063.43736297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74016384 PAW double counting = 19069.86556894 -18925.44301485 entropy T*S EENTRO = 0.03948434 eigenvalues EBANDS = -2171.49694306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99468535 eV energy without entropy = -383.03416969 energy(sigma->0) = -383.00784680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.7339244E-02 (-0.9108707E-04) number of electron 184.0000034 magnetization augmentation part 6.1555816 magnetization Broyden mixing: rms(total) = 0.18449E-01 rms(broyden)= 0.18393E-01 rms(prec ) = 0.21657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 3.8616 2.4922 1.9863 1.9863 0.8907 0.8907 1.1602 1.0876 1.0876 0.7695 0.7695 0.3187 0.3830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22066.81601120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76051282 PAW double counting = 19068.21736545 -18923.79394522 entropy T*S EENTRO = 0.03816946 eigenvalues EBANDS = -2168.14553432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00202459 eV energy without entropy = -383.04019405 energy(sigma->0) = -383.01474775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1337624E-01 (-0.2742638E-03) number of electron 184.0000034 magnetization augmentation part 6.1563511 magnetization Broyden mixing: rms(total) = 0.12360E-01 rms(broyden)= 0.12259E-01 rms(prec ) = 0.13908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 5.2607 2.3908 2.3908 1.6026 1.1590 1.1590 1.0165 0.9439 0.9439 0.8426 0.8426 0.7009 0.3190 0.3677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22072.43310955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78065447 PAW double counting = 19066.21830086 -18921.79119518 entropy T*S EENTRO = 0.03985021 eigenvalues EBANDS = -2162.56732005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01540083 eV energy without entropy = -383.05525105 energy(sigma->0) = -383.02868424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3904130E-02 (-0.8424747E-04) number of electron 184.0000034 magnetization augmentation part 6.1560935 magnetization Broyden mixing: rms(total) = 0.57369E-02 rms(broyden)= 0.57165E-02 rms(prec ) = 0.65062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 5.6021 2.4354 2.4354 1.1572 1.1572 1.4724 0.8790 0.8790 1.1444 1.1444 0.9039 0.9039 0.6913 0.3190 0.3677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22075.22607330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79772918 PAW double counting = 19062.51102067 -18918.08310247 entropy T*S EENTRO = 0.03901701 eigenvalues EBANDS = -2159.79531447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01930496 eV energy without entropy = -383.05832197 energy(sigma->0) = -383.03231063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3750293E-02 (-0.9052225E-04) number of electron 184.0000034 magnetization augmentation part 6.1554575 magnetization Broyden mixing: rms(total) = 0.53260E-02 rms(broyden)= 0.53121E-02 rms(prec ) = 0.61968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 6.1160 2.8323 2.3480 1.4849 1.4849 1.1540 1.1540 0.8656 0.8656 1.0730 1.0730 1.0228 0.7365 0.7060 0.3190 0.3682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22076.00486811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79724211 PAW double counting = 19062.80047902 -18918.37270217 entropy T*S EENTRO = 0.03879584 eigenvalues EBANDS = -2159.01942035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02305526 eV energy without entropy = -383.06185109 energy(sigma->0) = -383.03598720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3848036E-02 (-0.2177135E-04) number of electron 184.0000034 magnetization augmentation part 6.1554729 magnetization Broyden mixing: rms(total) = 0.22548E-02 rms(broyden)= 0.22382E-02 rms(prec ) = 0.27163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5486 6.8731 3.1120 2.4033 1.9171 1.9171 1.0316 1.0316 1.1180 1.0817 1.0817 0.8717 0.8717 0.8175 0.8175 0.6941 0.3190 0.3681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22076.61693449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79111387 PAW double counting = 19064.34051203 -18919.91289797 entropy T*S EENTRO = 0.03906210 eigenvalues EBANDS = -2158.40517724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02690329 eV energy without entropy = -383.06596539 energy(sigma->0) = -383.03992399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3335022E-02 (-0.1725265E-04) number of electron 184.0000034 magnetization augmentation part 6.1554842 magnetization Broyden mixing: rms(total) = 0.17982E-02 rms(broyden)= 0.17977E-02 rms(prec ) = 0.21293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5672 7.3504 3.4565 2.3553 1.9182 1.9182 1.0393 1.0393 0.8755 0.8755 1.1977 1.0415 1.0415 0.9499 0.9499 0.8066 0.7063 0.3190 0.3682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.11939886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78722865 PAW double counting = 19066.07283883 -18921.64514900 entropy T*S EENTRO = 0.03898530 eigenvalues EBANDS = -2157.90216164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03023831 eV energy without entropy = -383.06922361 energy(sigma->0) = -383.04323341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1445406E-02 (-0.6575157E-05) number of electron 184.0000034 magnetization augmentation part 6.1555333 magnetization Broyden mixing: rms(total) = 0.13440E-02 rms(broyden)= 0.13403E-02 rms(prec ) = 0.15174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5886 7.6955 3.7526 2.3022 1.7070 1.7070 1.7534 1.0811 1.0811 0.8735 0.8735 1.0535 1.0535 1.0893 1.0893 0.8411 0.8411 0.7015 0.3190 0.3682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.22566372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78351621 PAW double counting = 19066.75706683 -18922.32916287 entropy T*S EENTRO = 0.03909319 eigenvalues EBANDS = -2157.79395177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03168372 eV energy without entropy = -383.07077691 energy(sigma->0) = -383.04471478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1051239E-02 (-0.4560146E-05) number of electron 184.0000034 magnetization augmentation part 6.1555105 magnetization Broyden mixing: rms(total) = 0.88404E-03 rms(broyden)= 0.88278E-03 rms(prec ) = 0.10154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6695 8.1177 4.4517 2.5563 2.5563 1.7820 1.7820 1.0157 1.0157 0.8790 0.8790 1.0572 1.0572 1.0975 1.0975 0.9945 0.8299 0.8299 0.7029 0.3190 0.3682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.27297926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78160145 PAW double counting = 19067.05937288 -18922.63144479 entropy T*S EENTRO = 0.03905222 eigenvalues EBANDS = -2157.74575585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03273496 eV energy without entropy = -383.07178717 energy(sigma->0) = -383.04575236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.5888292E-03 (-0.4025379E-05) number of electron 184.0000034 magnetization augmentation part 6.1556203 magnetization Broyden mixing: rms(total) = 0.85256E-03 rms(broyden)= 0.84771E-03 rms(prec ) = 0.97174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6702 8.3923 4.7449 2.6102 2.6102 1.7778 1.7778 1.0312 1.0312 1.1485 1.1485 0.8743 0.8743 1.1067 1.1067 1.0296 0.8477 0.8477 0.7137 0.7137 0.3190 0.3682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.27528011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77992004 PAW double counting = 19067.02781960 -18922.59962468 entropy T*S EENTRO = 0.03913847 eigenvalues EBANDS = -2157.74271552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03332379 eV energy without entropy = -383.07246226 energy(sigma->0) = -383.04636994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1564751E-03 (-0.7387212E-06) number of electron 184.0000034 magnetization augmentation part 6.1555723 magnetization Broyden mixing: rms(total) = 0.84083E-03 rms(broyden)= 0.84066E-03 rms(prec ) = 0.93948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6839 8.5402 5.0336 2.7573 2.6140 1.8298 1.8298 1.2600 1.2600 0.9943 0.9943 1.1887 1.1887 0.8794 0.8794 0.9462 0.9462 1.0007 0.7056 0.7553 0.7553 0.3190 0.3682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.28483351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78007172 PAW double counting = 19067.02685526 -18922.59872218 entropy T*S EENTRO = 0.03912917 eigenvalues EBANDS = -2157.73339913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03348026 eV energy without entropy = -383.07260943 energy(sigma->0) = -383.04652332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1245697E-03 (-0.4113433E-06) number of electron 184.0000034 magnetization augmentation part 6.1555590 magnetization Broyden mixing: rms(total) = 0.39168E-03 rms(broyden)= 0.38957E-03 rms(prec ) = 0.42415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7036 8.5836 5.3494 2.8155 2.5559 1.8801 1.8801 1.5469 1.5469 1.0153 1.0153 1.3169 0.8770 0.8770 1.0667 1.0667 0.9601 0.9601 0.8453 0.8153 0.8153 0.7070 0.3190 0.3682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.27880605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77981117 PAW double counting = 19066.75006927 -18922.32189341 entropy T*S EENTRO = 0.03908910 eigenvalues EBANDS = -2157.73929330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03360483 eV energy without entropy = -383.07269393 energy(sigma->0) = -383.04663453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6660643E-04 (-0.5191083E-06) number of electron 184.0000034 magnetization augmentation part 6.1555036 magnetization Broyden mixing: rms(total) = 0.35193E-03 rms(broyden)= 0.34925E-03 rms(prec ) = 0.39642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7010 8.6110 5.4807 2.9996 2.5801 1.9033 1.9033 1.5872 1.5872 1.0094 1.0094 1.1697 1.1697 0.8777 0.8777 1.2331 1.0804 1.0804 0.3190 0.3682 0.8628 0.8628 0.8445 0.7084 0.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.28470256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78014421 PAW double counting = 19066.66389583 -18922.23582798 entropy T*S EENTRO = 0.03905677 eigenvalues EBANDS = -2157.73365611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03367144 eV energy without entropy = -383.07272821 energy(sigma->0) = -383.04669036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3725755E-04 (-0.2112736E-06) number of electron 184.0000034 magnetization augmentation part 6.1555152 magnetization Broyden mixing: rms(total) = 0.24141E-03 rms(broyden)= 0.24122E-03 rms(prec ) = 0.25933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7253 8.7461 5.8184 3.4844 2.5984 2.3483 1.8109 1.8109 1.3951 1.3951 1.0166 1.0166 0.8773 0.8773 1.0660 1.0660 1.0966 1.0966 0.3190 0.3682 0.9154 0.9154 0.8313 0.8313 0.7128 0.7182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.28267205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78006735 PAW double counting = 19066.52885157 -18922.10078243 entropy T*S EENTRO = 0.03906987 eigenvalues EBANDS = -2157.73566140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03370870 eV energy without entropy = -383.07277856 energy(sigma->0) = -383.04673198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1795267E-04 (-0.7860855E-07) number of electron 184.0000034 magnetization augmentation part 6.1555131 magnetization Broyden mixing: rms(total) = 0.14794E-03 rms(broyden)= 0.14773E-03 rms(prec ) = 0.15788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7327 8.8001 5.9323 3.5722 2.4612 2.4612 1.8293 1.8293 1.5386 1.5386 1.0167 1.0167 0.8778 0.8778 1.1014 1.1014 1.2156 1.0621 1.0621 0.3190 0.3682 1.0495 0.8596 0.8596 0.8724 0.7081 0.7186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.28178468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78005371 PAW double counting = 19066.47226837 -18922.04420570 entropy T*S EENTRO = 0.03907431 eigenvalues EBANDS = -2157.73655106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03372665 eV energy without entropy = -383.07280096 energy(sigma->0) = -383.04675142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1053681E-04 (-0.1077769E-06) number of electron 184.0000034 magnetization augmentation part 6.1555371 magnetization Broyden mixing: rms(total) = 0.89477E-04 rms(broyden)= 0.89302E-04 rms(prec ) = 0.96723E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7380 8.9050 6.1442 4.0156 2.5617 2.5617 1.8592 1.8592 1.4161 1.4161 1.0212 1.0212 1.2946 1.2946 0.8779 0.8779 1.0807 1.0807 1.0373 1.0373 0.3190 0.3682 0.9945 0.8380 0.8380 0.8078 0.7071 0.6909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.27931125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77996685 PAW double counting = 19066.49803281 -18922.06993876 entropy T*S EENTRO = 0.03907538 eigenvalues EBANDS = -2157.73898061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03373719 eV energy without entropy = -383.07281256 energy(sigma->0) = -383.04676231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.7051949E-05 (-0.3035757E-07) number of electron 184.0000034 magnetization augmentation part 6.1555371 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15744.49571281 -Hartree energ DENC = -22077.27918484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78001341 PAW double counting = 19066.48794444 -18922.05986070 entropy T*S EENTRO = 0.03907254 eigenvalues EBANDS = -2157.73914749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03374424 eV energy without entropy = -383.07281677 energy(sigma->0) = -383.04676842 -------------------------------------------------------------------------------------------------------- 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 -57.6410 2 -57.5509 3 -57.7546 4 -57.7298 5 -57.3769 6 -58.0530 7 -93.2002 8 -93.3898 9 -93.3004 10 -93.0128 11 -92.9671 12 -93.1747 13 -93.6173 14 -93.3412 15 -93.0396 16 -93.2369 17 -79.4947 18 -79.9296 19 -80.4312 20 -80.1290 21 -79.5107 22 -80.0016 23 -80.5177 24 -80.3006 25 -72.1773 26 -72.3594 27 -72.5033 28 -72.1952 29 -72.7131 30 -72.3857 31 -41.7574 32 -41.7131 33 -43.5487 34 -41.3630 35 -41.3065 36 -41.3879 37 -41.7866 38 -41.9082 39 -41.7759 40 -44.7736 41 -44.5521 42 -40.0587 43 -39.9615 44 -40.0188 45 -40.0131 46 -39.9276 47 -40.0026 48 -43.0707 49 -43.0848 50 -43.1966 51 -43.2113 52 -41.8764 53 -41.7786 54 -43.6349 55 -41.5390 56 -41.4454 57 -41.4460 58 -41.8332 59 -41.8891 60 -41.8233 61 -44.8217 62 -44.7336 63 -40.0782 64 -40.0575 65 -40.1151 66 -40.0834 67 -40.1978 68 -40.1976 69 -43.4349 70 -43.3995 71 -43.0922 72 -43.1027 E-fermi : -5.3512 XC(G=0): -1.0292 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0785 2.00000 2 -24.9412 2.00000 3 -24.5174 2.00000 4 -24.4284 2.00000 5 -24.3031 2.00000 6 -24.2246 2.00000 7 -23.7762 2.00000 8 -23.7012 2.00000 9 -20.9016 2.00000 10 -20.6864 2.00000 11 -20.5446 2.00000 12 -20.5022 2.00000 13 -19.8350 2.00000 14 -19.7355 2.00000 15 -17.5292 2.00000 16 -17.3179 2.00000 17 -16.9740 2.00000 18 -16.7414 2.00000 19 -16.4611 2.00000 20 -16.2845 2.00000 21 -13.7640 2.00000 22 -13.7407 2.00000 23 -13.4831 2.00000 24 -13.3265 2.00000 25 -13.0583 2.00000 26 -12.9775 2.00000 27 -12.5498 2.00000 28 -12.4211 2.00000 29 -12.4106 2.00000 30 -12.3454 2.00000 31 -11.8292 2.00000 32 -11.8013 2.00000 33 -11.7736 2.00000 34 -11.6140 2.00000 35 -11.5108 2.00000 36 -11.4786 2.00000 37 -10.7646 2.00000 38 -10.6628 2.00000 39 -10.3979 2.00000 40 -10.3512 2.00000 41 -10.1610 2.00000 42 -10.0746 2.00000 43 -9.9104 2.00000 44 -9.8742 2.00000 45 -9.8310 2.00000 46 -9.8160 2.00000 47 -9.7535 2.00000 48 -9.6815 2.00000 49 -9.5477 2.00000 50 -9.5244 2.00000 51 -9.4507 2.00000 52 -9.3847 2.00000 53 -9.2575 2.00000 54 -9.1997 2.00000 55 -9.1462 2.00000 56 -9.0557 2.00000 57 -8.8718 2.00000 58 -8.8255 2.00000 59 -8.7921 2.00000 60 -8.6708 2.00000 61 -8.6261 2.00000 62 -8.4583 2.00000 63 -8.3623 2.00000 64 -8.2742 2.00000 65 -8.2461 2.00000 66 -8.1727 2.00000 67 -8.0726 2.00000 68 -7.9865 2.00000 69 -7.8613 2.00000 70 -7.8008 2.00000 71 -7.7618 2.00000 72 -7.5766 2.00000 73 -7.5060 2.00000 74 -7.4183 2.00000 75 -7.3450 2.00000 76 -7.2652 2.00000 77 -7.2343 2.00000 78 -7.2096 2.00000 79 -7.0918 2.00000 80 -7.0355 2.00000 81 -6.8856 2.00000 82 -6.8185 2.00000 83 -6.7386 2.00000 84 -6.4990 2.00000 85 -6.3068 2.00000 86 -6.2683 2.00000 87 -6.0653 2.00001 88 -5.9221 2.00041 89 -5.8808 2.00117 90 -5.5789 2.06834 91 -5.5368 2.03192 92 -5.4852 1.89815 93 -0.9685 -0.00000 94 -0.6971 -0.00000 95 -0.6020 -0.00000 96 -0.4750 -0.00000 97 -0.3065 -0.00000 98 -0.2776 -0.00000 99 -0.1134 -0.00000 100 -0.0155 0.00000 101 0.0393 0.00000 102 0.1671 0.00000 103 0.2024 0.00000 104 0.2375 0.00000 105 0.2871 0.00000 106 0.3382 0.00000 107 0.4024 0.00000 108 0.4206 0.00000 109 0.4872 0.00000 110 0.5263 0.00000 111 0.5329 0.00000 112 0.5694 0.00000 113 0.6266 0.00000 114 0.6715 0.00000 115 0.7038 0.00000 116 0.7252 0.00000 117 0.7475 0.00000 118 0.7793 0.00000 119 0.8152 0.00000 120 0.8564 0.00000 121 0.8700 0.00000 122 0.8878 0.00000 123 0.9054 0.00000 124 0.9352 0.00000 125 0.9795 0.00000 126 1.0284 0.00000 127 1.0534 0.00000 128 1.0737 0.00000 129 1.0896 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 10.184 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.004 13.542 18.006 0.000 -0.004 -0.002 -0.002 0.014 0.006 0.000 0.000 -4.319 -0.002 0.003 8.451 0.004 -0.005 -0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.443 0.002 -0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.443 -0.001 -0.002 8.451 0.004 -0.005 -18.672 -0.008 0.009 0.011 0.014 0.004 8.443 0.002 -0.008 -18.657 -0.004 0.004 0.006 -0.005 0.002 8.443 0.009 -0.004 -18.657 total augmentation occupancy for first ion, spin component: 1 7.296 -3.098 0.033 -0.196 -0.116 0.005 -0.031 -0.018 -3.098 1.341 -0.024 0.158 0.086 -0.003 0.017 0.010 0.033 -0.024 1.595 -0.006 0.003 0.138 0.004 -0.006 -0.196 0.158 -0.006 1.603 -0.006 0.004 0.129 0.002 -0.116 0.086 0.003 -0.006 1.601 -0.006 0.002 0.129 0.005 -0.003 0.138 0.004 -0.006 0.012 0.001 -0.001 -0.031 0.017 0.004 0.129 0.002 0.001 0.011 0.000 -0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011 ------------------------ 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 3074.36529 5828.87967 6841.23829 1251.10114 1102.53952 -1020.37851 Hartree 5130.20433 7861.95350 9085.11410 1026.81174 937.17497 -973.18172 E(xc) -724.63467 -724.13731 -724.76701 0.59915 0.40444 0.03549 Local -10184.34283-15654.49533-17930.82700 -2234.85189 -2025.20055 2006.14288 n-local -63.74040 -64.06232 -65.86684 1.05057 0.56539 0.72418 augment 10.02557 9.35583 11.77901 -2.22703 -0.59720 -0.50453 Kinetic 2737.32552 2722.82949 2760.18728 -45.44890 -15.18151 -12.15991 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.0344410 -6.9137202 -10.3794149 -2.9652150 -0.2949287 0.6778810 in kB -1.4302888 -1.2307784 -1.8477404 -0.5278667 -0.0525031 0.1206762 external PRESSURE = -1.5029359 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.162E+02 0.115E+03 -.997E+02 0.158E+02 -.112E+03 -.142E+01 0.466E+00 -.348E+01 0.175E-03 0.624E-04 -.526E-05 -.167E+02 0.130E+03 -.836E+02 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0.280E-04 0.179E+02 0.313E+02 0.668E+02 -.215E+02 -.368E+02 -.701E+02 0.354E+01 0.540E+01 0.326E+01 0.170E-04 0.403E-04 0.476E-04 -.902E+02 -.258E+02 0.536E+02 0.969E+02 0.265E+02 -.563E+02 -.671E+01 -.595E+00 0.264E+01 -.569E-04 -.683E-05 0.571E-04 -.792E+02 0.412E+02 -.379E+02 0.836E+02 -.463E+02 0.398E+02 -.447E+01 0.520E+01 -.197E+01 -.207E-03 0.177E-03 -.907E-04 -.678E+02 -.731E+02 0.137E+02 0.714E+02 0.785E+02 -.164E+02 -.354E+01 -.552E+01 0.277E+01 -.176E-03 -.223E-03 0.847E-04 ----------------------------------------------------------------------------------------------- -.415E+02 0.197E+02 0.935E+02 0.213E-12 -.156E-12 -.448E-12 0.415E+02 -.197E+02 -.935E+02 0.404E-02 0.251E-02 0.320E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.86566 10.51397 6.35347 -0.033167 0.054622 -0.002053 11.24936 8.33269 8.54960 0.007938 -0.003445 -0.001862 13.95364 10.28932 6.17256 -0.362309 0.349169 0.192060 17.38921 7.14146 4.62370 0.081160 -0.023459 -0.036943 15.53543 7.88488 6.96768 -0.040277 -0.125611 -0.379622 15.08220 5.14798 4.00191 0.002087 0.005337 0.000235 10.29916 9.85133 8.01916 -0.030884 0.003853 0.027926 12.48740 11.40902 6.27889 0.231182 -0.019893 -0.121275 7.14186 9.52354 8.35865 0.002465 -0.032048 0.002736 5.47240 7.86321 10.20856 0.000585 0.007714 -0.007090 7.02152 6.54867 7.87040 -0.011674 0.013650 -0.007191 17.28398 7.78822 6.38430 -0.134724 -0.173883 0.198700 16.90937 5.36037 4.35629 -0.002561 -0.038873 -0.007942 19.23173 10.20677 6.88392 0.077547 0.006622 0.078351 18.96315 12.38441 8.94512 0.112646 0.055042 0.119096 18.05242 12.90460 6.10375 0.012312 -0.004917 0.169046 10.39836 11.05633 9.14763 -0.008219 -0.008125 0.001363 8.71249 9.40945 7.89967 0.006385 -0.000061 0.001875 12.56995 12.25005 7.72707 -0.132073 0.150979 0.009487 12.51739 12.40352 4.95177 -0.179238 0.285085 -0.086451 18.14040 6.82056 7.40608 0.411882 -0.079116 -0.005589 17.91721 9.31063 6.45418 0.036177 0.011263 -0.001892 17.36812 4.58694 5.76991 0.001548 -0.006595 -0.010441 17.80028 4.62184 3.15752 0.002396 0.005575 -0.012704 6.55348 7.94914 8.83058 0.000619 0.005323 -0.004880 7.05814 6.79537 6.16607 -0.003489 -0.005595 -0.000890 4.04624 8.82914 10.10118 0.003147 -0.001686 0.001967 18.76955 11.82847 7.29383 -0.089486 0.025962 -0.223865 18.38589 12.51856 4.46005 0.003287 -0.000513 0.009485 20.54847 12.78174 9.49295 0.030784 0.009442 -0.013682 10.85932 9.70517 5.60257 0.029798 0.043462 -0.002156 10.11868 11.25306 6.02290 -0.183040 0.012546 -0.028678 11.11101 11.70010 8.95182 0.004345 0.006209 0.008094 11.14934 7.51218 7.82273 0.000406 -0.001022 0.000776 10.86952 7.97099 9.51732 -0.001763 0.005763 -0.004898 12.32084 8.55173 8.67437 -0.001391 -0.002252 -0.003670 14.93330 10.76943 6.18929 0.198845 0.318252 -0.033743 13.91515 9.64565 5.29466 -0.145508 -0.105932 -0.333507 13.93122 9.64625 7.05003 -0.167259 -0.034384 0.192864 13.33389 12.83054 7.86973 0.005396 0.031186 0.017741 13.38696 12.55066 4.54556 -0.068243 0.018688 0.025961 6.96967 10.43717 9.52842 0.001680 0.002426 -0.001198 6.37764 10.05547 7.19293 -0.000656 0.002862 -0.006339 5.08632 6.42952 10.33054 0.000686 -0.008058 0.006131 6.16386 8.35048 11.43656 0.002784 0.005092 0.002822 8.39903 6.11596 8.24446 0.006641 -0.004194 -0.000889 6.02730 5.48154 8.17559 -0.004296 -0.006835 0.001654 7.85072 7.27721 5.74799 -0.003982 -0.000886 0.001358 6.20346 7.01064 5.65716 0.004726 -0.000187 0.003881 4.04135 9.78148 10.45686 0.000390 -0.004833 -0.003919 3.36670 8.71064 9.35381 0.005351 0.000512 0.006263 16.80534 7.77725 3.93544 0.008983 0.012903 0.050068 18.44751 7.24477 4.32947 0.045198 -0.016905 -0.075879 18.05984 5.88299 7.13995 0.070788 -0.139619 0.039460 15.01217 8.49980 6.24081 0.074389 -0.125920 -0.086941 15.44586 8.39445 7.93074 0.043739 -0.068404 0.230284 14.97352 6.94516 6.98234 0.218243 -0.312760 0.213056 14.80227 4.08576 3.93254 0.009166 -0.001899 0.002552 14.80415 5.63058 3.05111 -0.003573 -0.002064 0.005197 14.46976 5.60486 4.79388 0.002837 -0.001860 0.003041 17.44863 3.61969 5.73655 0.005518 0.020126 -0.000626 17.40410 4.53975 2.27674 0.001668 0.000494 0.002564 19.89604 9.63433 8.09569 -0.028206 -0.000532 -0.042312 20.18644 10.20219 5.73510 -0.030261 -0.006535 0.003362 18.13902 13.62602 9.04486 -0.011286 0.005195 -0.017052 18.47391 11.32594 9.87012 -0.014739 -0.025629 0.010252 16.55873 12.88741 6.21929 0.010797 -0.002929 -0.007267 18.56142 14.28262 6.37623 -0.009979 -0.031769 -0.016748 17.89611 11.75113 4.01009 -0.054869 -0.053878 -0.043829 19.33242 12.59036 4.09725 0.066774 0.013987 -0.021408 21.19012 12.03552 9.75893 -0.048481 0.065730 -0.027113 21.05784 13.56389 9.08241 -0.037664 -0.071967 0.042837 ----------------------------------------------------------------------------------- total drift: 0.010090 -0.029151 -0.015711 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0337442370 eV energy without entropy= -383.0728167724 energy(sigma->0) = -383.04676842 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.505 0.017 2.194 3 0.678 1.531 0.018 2.227 4 0.672 1.494 0.013 2.179 5 0.677 1.529 0.018 2.224 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.335 1.960 8 0.674 0.974 0.327 1.975 9 0.674 0.965 0.272 1.911 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.670 0.972 0.343 1.985 13 0.672 0.958 0.318 1.948 14 0.674 0.965 0.272 1.911 15 0.678 0.983 0.239 1.900 16 0.679 0.977 0.237 1.893 17 1.244 2.948 0.011 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.951 0.010 4.204 20 1.245 2.945 0.011 4.201 21 1.245 2.951 0.011 4.207 22 1.236 2.972 0.005 4.213 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.238 0.014 3.215 30 0.963 2.234 0.014 3.210 31 0.159 0.002 0.000 0.161 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.165 38 0.165 0.002 0.000 0.167 39 0.165 0.002 0.000 0.167 40 0.154 0.006 0.000 0.161 41 0.154 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.152 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 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.150 0.006 0.000 0.156 55 0.166 0.003 0.000 0.169 56 0.163 0.002 0.000 0.165 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.166 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.86 3.06 92.05 total amount of memory used by VASP MPI-rank0 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 311.581 User time (sec): 306.810 System time (sec): 4.771 Elapsed time (sec): 311.664 Maximum memory used (kb): 2875632. Average memory used (kb): N/A Minor page faults: 256228 Major page faults: 0 Voluntary context switches: 3281