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 13:46:14 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.257 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.638 0.503- 52 1.10 53 1.10 13 1.86 12 1.89 5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 43 1.49 42 1.49 18 1.65 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.48 46 1.49 26 1.72 25 1.76 12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.452- 64 1.49 63 1.51 22 1.64 28 1.74 15 0.581 0.320 0.381- 65 1.49 66 1.50 30 1.72 28 1.74 16 0.576 0.365 0.576- 67 1.49 68 1.50 29 1.73 28 1.77 17 0.272 0.524 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.66 19 0.183 0.563 0.134- 40 0.97 8 1.68 20 0.123 0.598 0.257- 41 0.97 8 1.67 21 0.612 0.582 0.346- 54 0.98 12 1.66 22 0.636 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.766 0.473- 62 0.98 13 1.66 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 49 1.01 48 1.02 11 1.72 27 0.462 0.556 0.350- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 15 1.74 14 1.74 16 1.77 29 0.612 0.384 0.663- 69 0.99 70 1.00 16 1.73 30 0.615 0.256 0.343- 72 1.02 71 1.03 15 1.72 31 0.194 0.501 0.368- 1 1.10 32 0.213 0.580 0.333- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.235- 2 1.10 36 0.230 0.382 0.217- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.586 0.283- 20 0.97 42 0.367 0.561 0.255- 9 1.49 43 0.349 0.600 0.406- 9 1.49 44 0.464 0.423 0.397- 10 1.50 45 0.442 0.458 0.248- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.390 0.508- 11 1.48 48 0.304 0.477 0.542- 26 1.02 49 0.351 0.492 0.598- 26 1.01 50 0.485 0.570 0.304- 27 1.02 51 0.467 0.579 0.410- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.10 54 0.625 0.624 0.324- 21 0.98 55 0.559 0.570 0.578- 5 1.10 56 0.537 0.542 0.474- 5 1.10 57 0.544 0.629 0.494- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.701 0.801 0.518- 24 0.98 63 0.658 0.416 0.354- 14 1.51 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.363 0.301- 15 1.50 67 0.539 0.413 0.582- 16 1.49 68 0.559 0.295 0.587- 16 1.50 69 0.617 0.432 0.678- 29 0.99 70 0.638 0.356 0.676- 29 1.00 71 0.640 0.268 0.298- 30 1.03 72 0.625 0.218 0.383- 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) 0.205333480 0.528866330 0.309716490 0.256997140 0.398258430 0.261608500 0.126765510 0.457495820 0.211338250 0.655324520 0.637744570 0.502721480 0.558732870 0.579271370 0.505640140 0.605037290 0.774550620 0.502632250 0.259038630 0.491421480 0.268028870 0.158425260 0.537162660 0.229104690 0.350620360 0.541207750 0.344495260 0.439690800 0.476082100 0.344191430 0.365159220 0.423732680 0.469069800 0.615703890 0.573339080 0.455773160 0.652557510 0.724159860 0.457752680 0.646084460 0.420935240 0.451814420 0.581227080 0.319609960 0.381081410 0.576059390 0.364873330 0.575842130 0.271686460 0.523724750 0.169702080 0.299137650 0.512001570 0.338712230 0.182581290 0.562983570 0.134364190 0.123136340 0.598152030 0.256920530 0.612394510 0.581807300 0.346028030 0.635701130 0.498773580 0.479343650 0.648239790 0.713111480 0.347193710 0.700031250 0.765747980 0.472610010 0.385483690 0.478139140 0.386121460 0.335764710 0.461381560 0.553960320 0.461813520 0.555795470 0.349811710 0.600713850 0.368275130 0.468685780 0.611656920 0.384430320 0.662634850 0.615340510 0.256474180 0.342668390 0.193667560 0.500523140 0.368366790 0.213159360 0.579859100 0.333346170 0.246303110 0.544572630 0.139238550 0.251680800 0.375221340 0.327290100 0.288674180 0.379150640 0.234910710 0.230249800 0.381548950 0.216695840 0.100341540 0.463920960 0.161049390 0.111052950 0.439833460 0.273417830 0.149111230 0.417544510 0.187802360 0.164022700 0.586243090 0.091687300 0.094752630 0.585568620 0.282544600 0.367230780 0.561440490 0.254627120 0.349340100 0.599870300 0.405805960 0.463697790 0.423493740 0.396786440 0.441514750 0.458365730 0.247538450 0.333847270 0.374654190 0.428136750 0.404614010 0.389782630 0.507851750 0.304020310 0.477417480 0.542426450 0.351369820 0.492172870 0.597740330 0.484988040 0.570425300 0.304475840 0.466936150 0.578501830 0.409942990 0.651412420 0.638975500 0.575815270 0.689374890 0.619064890 0.489755740 0.625166460 0.623742090 0.323691720 0.558814410 0.570102900 0.577941900 0.537009310 0.541688040 0.474276520 0.543996440 0.628911380 0.493606580 0.604260510 0.824916210 0.473120960 0.607171790 0.780201080 0.575514040 0.572941660 0.750492930 0.487708350 0.656525260 0.750238110 0.309210880 0.700565850 0.800623860 0.518065790 0.657644480 0.415768910 0.354401450 0.685322230 0.400435370 0.506306760 0.539149870 0.288042920 0.413709650 0.572944650 0.362846060 0.300895280 0.538576300 0.413372660 0.582273710 0.559316860 0.294990940 0.587457410 0.617331070 0.431961400 0.677546830 0.638011690 0.355539110 0.676127640 0.640319690 0.267547040 0.297859910 0.624808140 0.218221180 0.383272230 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) 0.20533348 0.52886633 0.30971649 0.25699714 0.39825843 0.26160850 0.12676551 0.45749582 0.21133825 0.65532452 0.63774457 0.50272148 0.55873287 0.57927137 0.50564014 0.60503729 0.77455062 0.50263225 0.25903863 0.49142148 0.26802887 0.15842526 0.53716266 0.22910469 0.35062036 0.54120775 0.34449526 0.43969080 0.47608210 0.34419143 0.36515922 0.42373268 0.46906980 0.61570389 0.57333908 0.45577316 0.65255751 0.72415986 0.45775268 0.64608446 0.42093524 0.45181442 0.58122708 0.31960996 0.38108141 0.57605939 0.36487333 0.57584213 0.27168646 0.52372475 0.16970208 0.29913765 0.51200157 0.33871223 0.18258129 0.56298357 0.13436419 0.12313634 0.59815203 0.25692053 0.61239451 0.58180730 0.34602803 0.63570113 0.49877358 0.47934365 0.64823979 0.71311148 0.34719371 0.70003125 0.76574798 0.47261001 0.38548369 0.47813914 0.38612146 0.33576471 0.46138156 0.55396032 0.46181352 0.55579547 0.34981171 0.60071385 0.36827513 0.46868578 0.61165692 0.38443032 0.66263485 0.61534051 0.25647418 0.34266839 0.19366756 0.50052314 0.36836679 0.21315936 0.57985910 0.33334617 0.24630311 0.54457263 0.13923855 0.25168080 0.37522134 0.32729010 0.28867418 0.37915064 0.23491071 0.23024980 0.38154895 0.21669584 0.10034154 0.46392096 0.16104939 0.11105295 0.43983346 0.27341783 0.14911123 0.41754451 0.18780236 0.16402270 0.58624309 0.09168730 0.09475263 0.58556862 0.28254460 0.36723078 0.56144049 0.25462712 0.34934010 0.59987030 0.40580596 0.46369779 0.42349374 0.39678644 0.44151475 0.45836573 0.24753845 0.33384727 0.37465419 0.42813675 0.40461401 0.38978263 0.50785175 0.30402031 0.47741748 0.54242645 0.35136982 0.49217287 0.59774033 0.48498804 0.57042530 0.30447584 0.46693615 0.57850183 0.40994299 0.65141242 0.63897550 0.57581527 0.68937489 0.61906489 0.48975574 0.62516646 0.62374209 0.32369172 0.55881441 0.57010290 0.57794190 0.53700931 0.54168804 0.47427652 0.54399644 0.62891138 0.49360658 0.60426051 0.82491621 0.47312096 0.60717179 0.78020108 0.57551404 0.57294166 0.75049293 0.48770835 0.65652526 0.75023811 0.30921088 0.70056585 0.80062386 0.51806579 0.65764448 0.41576891 0.35440145 0.68532223 0.40043537 0.50630676 0.53914987 0.28804292 0.41370965 0.57294465 0.36284606 0.30089528 0.53857630 0.41337266 0.58227371 0.55931686 0.29499094 0.58745741 0.61733107 0.43196140 0.67754683 0.63801169 0.35553911 0.67612764 0.64031969 0.26754704 0.29785991 0.62480814 0.21822118 0.38327223 position of ions in cartesian coordinates (Angst): 6.16000440 10.57732660 4.64574735 7.70991420 7.96516860 3.92412750 3.80296530 9.14991640 3.17007375 19.65973560 12.75489140 7.54082220 16.76198610 11.58542740 7.58460210 18.15111870 15.49101240 7.53948375 7.77115890 9.82842960 4.02043305 4.75275780 10.74325320 3.43657035 10.51861080 10.82415500 5.16742890 13.19072400 9.52164200 5.16287145 10.95477660 8.47465360 7.03604700 18.47111670 11.46678160 6.83659740 19.57672530 14.48319720 6.86629020 19.38253380 8.41870480 6.77721630 17.43681240 6.39219920 5.71622115 17.28178170 7.29746660 8.63763195 8.15059380 10.47449500 2.54553120 8.97412950 10.24003140 5.08068345 5.47743870 11.25967140 2.01546285 3.69409020 11.96304060 3.85380795 18.37183530 11.63614600 5.19042045 19.07103390 9.97547160 7.19015475 19.44719370 14.26222960 5.20790565 21.00093750 15.31495960 7.08915015 11.56451070 9.56278280 5.79182190 10.07294130 9.22763120 8.30940480 13.85440560 11.11590940 5.24717565 18.02141550 7.36550260 7.03028670 18.34970760 7.68860640 9.93952275 18.46021530 5.12948360 5.14002585 5.81002680 10.01046280 5.52550185 6.39478080 11.59718200 5.00019255 7.38909330 10.89145260 2.08857825 7.55042400 7.50442680 4.90935150 8.66022540 7.58301280 3.52366065 6.90749400 7.63097900 3.25043760 3.01024620 9.27841920 2.41574085 3.33158850 8.79666920 4.10126745 4.47333690 8.35089020 2.81703540 4.92068100 11.72486180 1.37530950 2.84257890 11.71137240 4.23816900 11.01692340 11.22880980 3.81940680 10.48020300 11.99740600 6.08708940 13.91093370 8.46987480 5.95179660 13.24544250 9.16731460 3.71307675 10.01541810 7.49308380 6.42205125 12.13842030 7.79565260 7.61777625 9.12060930 9.54834960 8.13639675 10.54109460 9.84345740 8.96610495 14.54964120 11.40850600 4.56713760 14.00808450 11.57003660 6.14914485 19.54237260 12.77951000 8.63722905 20.68124670 12.38129780 7.34633610 18.75499380 12.47484180 4.85537580 16.76443230 11.40205800 8.66912850 16.11027930 10.83376080 7.11414780 16.31989320 12.57822760 7.40409870 18.12781530 16.49832420 7.09681440 18.21515370 15.60402160 8.63271060 17.18824980 15.00985860 7.31562525 19.69575780 15.00476220 4.63816320 21.01697550 16.01247720 7.77098685 19.72933440 8.31537820 5.31602175 20.55966690 8.00870740 7.59460140 16.17449610 5.76085840 6.20564475 17.18833950 7.25692120 4.51342920 16.15728900 8.26745320 8.73410565 16.77950580 5.89981880 8.81186115 18.51993210 8.63922800 10.16320245 19.14035070 7.11078220 10.14191460 19.20959070 5.35094080 4.46789865 18.74424420 4.36442360 5.74908345 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2383 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448336E+04 (-0.4419379E+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 = 13983.47211650 -Hartree energ DENC = -19501.45685027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76828370 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00647948 eigenvalues EBANDS = -1103.30434806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.33563355 eV energy without entropy = 1448.32915407 energy(sigma->0) = 1448.33347372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224074E+04 (-0.1147264E+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 = 13983.47211650 -Hartree energ DENC = -19501.45685027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76828370 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05394084 eigenvalues EBANDS = -2327.42607720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.26136577 eV energy without entropy = 224.20742493 energy(sigma->0) = 224.24338549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872332E+03 (-0.5840745E+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 = 13983.47211650 -Hartree energ DENC = -19501.45685027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76828370 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03181906 eigenvalues EBANDS = -2914.63720537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.97188419 eV energy without entropy = -363.00370325 energy(sigma->0) = -362.98249054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7053097E+02 (-0.7029879E+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 = 13983.47211650 -Hartree energ DENC = -19501.45685027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76828370 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04032142 eigenvalues EBANDS = -2985.17668111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50285756 eV energy without entropy = -433.54317898 energy(sigma->0) = -433.51629804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1581465E+01 (-0.1578794E+01) number of electron 183.9999991 magnetization augmentation part 8.2923564 magnetization Broyden mixing: rms(total) = 0.42622E+01 rms(broyden)= 0.42597E+01 rms(prec ) = 0.44224E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -19501.45685027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76828370 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04051752 eigenvalues EBANDS = -2986.75834211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08432246 eV energy without entropy = -435.12483998 energy(sigma->0) = -435.09782830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4604189E+02 (-0.1482717E+02) number of electron 183.9999997 magnetization augmentation part 6.3974568 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -19930.31075724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09922338 PAW double counting = 10118.25085282 -9972.76123446 entropy T*S EENTRO = 0.04896931 eigenvalues EBANDS = -2532.08330994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04243404 eV energy without entropy = -389.09140334 energy(sigma->0) = -389.05875714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3454158E+01 (-0.1392807E+01) number of electron 183.9999999 magnetization augmentation part 6.1030039 magnetization Broyden mixing: rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01 rms(prec ) = 0.10665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 1.2863 1.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20073.40451403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32312419 PAW double counting = 15004.12203619 -14859.35434290 entropy T*S EENTRO = 0.02607622 eigenvalues EBANDS = -2393.01447779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.58827603 eV energy without entropy = -385.61435225 energy(sigma->0) = -385.59696810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1476559E+01 (-0.2077936E+00) number of electron 184.0000000 magnetization augmentation part 6.1998459 magnetization Broyden mixing: rms(total) = 0.43502E+00 rms(broyden)= 0.43495E+00 rms(prec ) = 0.45446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.2789 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20146.10424761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28232947 PAW double counting = 17208.12722805 -17063.56768486 entropy T*S EENTRO = 0.04116580 eigenvalues EBANDS = -2322.60433006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11171712 eV energy without entropy = -384.15288292 energy(sigma->0) = -384.12543905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5365381E+00 (-0.1775498E+00) number of electron 183.9999999 magnetization augmentation part 6.1708637 magnetization Broyden mixing: rms(total) = 0.14218E+00 rms(broyden)= 0.14201E+00 rms(prec ) = 0.16072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 2.2838 1.0894 0.9163 0.9163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20229.48620097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52077288 PAW double counting = 18910.21850082 -18765.97170451 entropy T*S EENTRO = 0.02436080 eigenvalues EBANDS = -2242.59473012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57517899 eV energy without entropy = -383.59953980 energy(sigma->0) = -383.58329926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6979844E-01 (-0.3248102E-01) number of electron 183.9999999 magnetization augmentation part 6.1644256 magnetization Broyden mixing: rms(total) = 0.10675E+00 rms(broyden)= 0.10656E+00 rms(prec ) = 0.12383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 2.3110 1.0624 1.0624 0.7544 0.7544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20244.71824879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.89575133 PAW double counting = 18955.56431338 -18811.28392703 entropy T*S EENTRO = 0.03474205 eigenvalues EBANDS = -2227.71183359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50538056 eV energy without entropy = -383.54012261 energy(sigma->0) = -383.51696124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2636690E-01 (-0.2645084E-01) number of electron 184.0000000 magnetization augmentation part 6.1593312 magnetization Broyden mixing: rms(total) = 0.10217E+00 rms(broyden)= 0.10197E+00 rms(prec ) = 0.11980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 2.2526 1.1053 1.1053 1.3181 0.9200 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20254.11168519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12259983 PAW double counting = 18986.76700375 -18842.46500852 entropy T*S EENTRO = 0.04038076 eigenvalues EBANDS = -2218.54612638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47901366 eV energy without entropy = -383.51939442 energy(sigma->0) = -383.49247391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1780624E-01 (-0.3219832E-01) number of electron 184.0000000 magnetization augmentation part 6.1624715 magnetization Broyden mixing: rms(total) = 0.85285E-01 rms(broyden)= 0.85043E-01 rms(prec ) = 0.98302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1272 2.1386 1.7688 1.0562 1.0562 0.7612 0.7612 0.3479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20269.40895700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36096412 PAW double counting = 18971.76600338 -18827.40623219 entropy T*S EENTRO = 0.03780851 eigenvalues EBANDS = -2203.52461633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46120742 eV energy without entropy = -383.49901593 energy(sigma->0) = -383.47381026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2113350E-01 (-0.1164935E-01) number of electron 183.9999999 magnetization augmentation part 6.1584035 magnetization Broyden mixing: rms(total) = 0.63071E-01 rms(broyden)= 0.62877E-01 rms(prec ) = 0.75672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 2.0817 2.0817 1.0753 1.0753 0.7525 0.7525 0.4608 0.4608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20278.65278211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53068192 PAW double counting = 18964.01543895 -18819.63494645 entropy T*S EENTRO = 0.04373111 eigenvalues EBANDS = -2194.45601943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44007392 eV energy without entropy = -383.48380503 energy(sigma->0) = -383.45465096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1097989E-01 (-0.3485289E-02) number of electron 184.0000000 magnetization augmentation part 6.1567982 magnetization Broyden mixing: rms(total) = 0.42258E-01 rms(broyden)= 0.42207E-01 rms(prec ) = 0.53308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 2.5193 2.5193 1.0823 1.0823 0.9313 0.9313 0.7366 0.4915 0.4220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20289.03201647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70038824 PAW double counting = 18955.65669315 -18811.25227024 entropy T*S EENTRO = 0.04206627 eigenvalues EBANDS = -2184.25777707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42909403 eV energy without entropy = -383.47116029 energy(sigma->0) = -383.44311612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3033587E-02 (-0.2495874E-02) number of electron 183.9999999 magnetization augmentation part 6.1539764 magnetization Broyden mixing: rms(total) = 0.40020E-01 rms(broyden)= 0.39834E-01 rms(prec ) = 0.47439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 2.6755 2.6755 1.1228 1.1228 1.0157 0.8564 0.8564 0.5353 0.5353 0.3859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20307.17753952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96563363 PAW double counting = 18932.29592108 -18787.85429088 entropy T*S EENTRO = 0.04108901 eigenvalues EBANDS = -2166.41069586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42606044 eV energy without entropy = -383.46714946 energy(sigma->0) = -383.43975678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1379630E-02 (-0.1429288E-02) number of electron 184.0000000 magnetization augmentation part 6.1538829 magnetization Broyden mixing: rms(total) = 0.21274E-01 rms(broyden)= 0.21184E-01 rms(prec ) = 0.27182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1955 3.2461 2.5529 0.9283 0.9283 1.1000 1.1000 1.0039 0.7040 0.7040 0.5003 0.3827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20313.69680130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04958823 PAW double counting = 18926.30547358 -18781.85662249 entropy T*S EENTRO = 0.04136708 eigenvalues EBANDS = -2159.98426728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42744007 eV energy without entropy = -383.46880716 energy(sigma->0) = -383.44122910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6837785E-02 (-0.4170991E-03) number of electron 184.0000000 magnetization augmentation part 6.1525081 magnetization Broyden mixing: rms(total) = 0.14016E-01 rms(broyden)= 0.14011E-01 rms(prec ) = 0.18551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2392 3.6822 2.4787 1.2519 1.2519 1.1014 0.9675 0.9675 0.8408 0.8408 0.5531 0.5531 0.3814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20321.92376538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12593613 PAW double counting = 18907.98096549 -18763.52261474 entropy T*S EENTRO = 0.04144689 eigenvalues EBANDS = -2151.85006835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43427786 eV energy without entropy = -383.47572474 energy(sigma->0) = -383.44809349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9438421E-02 (-0.2007870E-03) number of electron 184.0000000 magnetization augmentation part 6.1520544 magnetization Broyden mixing: rms(total) = 0.74763E-02 rms(broyden)= 0.74444E-02 rms(prec ) = 0.10967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 4.4769 2.3654 2.2818 1.0249 1.0249 1.1072 1.0907 1.0907 0.8189 0.8189 0.5544 0.5544 0.3814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20328.47910586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17401114 PAW double counting = 18900.23216460 -18755.77251212 entropy T*S EENTRO = 0.04168680 eigenvalues EBANDS = -2145.35378295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44371628 eV energy without entropy = -383.48540308 energy(sigma->0) = -383.45761188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1349394E-01 (-0.2002532E-03) number of electron 184.0000000 magnetization augmentation part 6.1518764 magnetization Broyden mixing: rms(total) = 0.49702E-02 rms(broyden)= 0.49646E-02 rms(prec ) = 0.64771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 5.7168 2.7564 2.3790 1.3010 1.1445 1.1445 1.0275 1.0275 0.8387 0.8387 0.8740 0.5602 0.5602 0.3814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20335.64989667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20208044 PAW double counting = 18894.40866084 -18749.94814498 entropy T*S EENTRO = 0.04207120 eigenvalues EBANDS = -2138.22580315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45721022 eV energy without entropy = -383.49928142 energy(sigma->0) = -383.47123395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7698788E-02 (-0.1007150E-03) number of electron 184.0000000 magnetization augmentation part 6.1523630 magnetization Broyden mixing: rms(total) = 0.64281E-02 rms(broyden)= 0.64173E-02 rms(prec ) = 0.73290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 6.0034 2.8042 2.4426 1.2596 1.2596 1.1232 1.0338 1.0338 0.8315 0.8315 0.7377 0.7377 0.3814 0.5507 0.5507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20338.48318445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20429813 PAW double counting = 18893.85231180 -18749.39044877 entropy T*S EENTRO = 0.04241892 eigenvalues EBANDS = -2135.40412674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46490901 eV energy without entropy = -383.50732793 energy(sigma->0) = -383.47904865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2935487E-02 (-0.1193502E-04) number of electron 184.0000000 magnetization augmentation part 6.1519905 magnetization Broyden mixing: rms(total) = 0.43695E-02 rms(broyden)= 0.43676E-02 rms(prec ) = 0.50444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 6.4536 2.9676 2.4130 1.5288 1.5288 1.2977 0.9941 0.9941 1.0096 1.0096 0.8272 0.8272 0.8238 0.5583 0.5583 0.3814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20338.96882953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20378304 PAW double counting = 18897.59729516 -18753.13586770 entropy T*S EENTRO = 0.04239751 eigenvalues EBANDS = -2134.92044508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46784449 eV energy without entropy = -383.51024200 energy(sigma->0) = -383.48197700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4663293E-02 (-0.2974242E-04) number of electron 184.0000000 magnetization augmentation part 6.1520524 magnetization Broyden mixing: rms(total) = 0.20340E-02 rms(broyden)= 0.20285E-02 rms(prec ) = 0.24930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5535 7.1012 3.3184 2.2379 2.2379 1.2981 1.1379 1.1379 0.8306 0.8306 0.9367 0.9367 1.0584 0.9791 0.8722 0.5576 0.5576 0.3814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20339.54957632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19561150 PAW double counting = 18902.67819589 -18758.21579658 entropy T*S EENTRO = 0.04247970 eigenvalues EBANDS = -2134.33724407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47250779 eV energy without entropy = -383.51498749 energy(sigma->0) = -383.48666769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2773393E-02 (-0.1536377E-04) number of electron 184.0000000 magnetization augmentation part 6.1518908 magnetization Broyden mixing: rms(total) = 0.17949E-02 rms(broyden)= 0.17883E-02 rms(prec ) = 0.20354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5907 7.4542 3.3936 2.3580 2.3580 1.2857 1.2857 1.3076 1.3076 1.0295 1.0295 0.8262 0.8262 0.9070 0.9070 0.8605 0.5575 0.5575 0.3814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20339.90117050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19260931 PAW double counting = 18905.88905386 -18761.42654901 entropy T*S EENTRO = 0.04262662 eigenvalues EBANDS = -2133.98567356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47528118 eV energy without entropy = -383.51790780 energy(sigma->0) = -383.48949005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1027477E-02 (-0.5999645E-05) number of electron 184.0000000 magnetization augmentation part 6.1516948 magnetization Broyden mixing: rms(total) = 0.19795E-02 rms(broyden)= 0.19753E-02 rms(prec ) = 0.22169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5667 7.5553 3.5803 2.1232 2.0723 2.0723 1.3501 1.0720 1.0720 1.0313 1.0313 0.8257 0.8257 0.9112 0.9112 0.9188 0.9188 0.5576 0.5576 0.3814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20339.98911733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19073432 PAW double counting = 18904.31951511 -18759.85680898 entropy T*S EENTRO = 0.04283362 eigenvalues EBANDS = -2133.89728750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47630866 eV energy without entropy = -383.51914228 energy(sigma->0) = -383.49058653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5694545E-03 (-0.2248262E-05) number of electron 184.0000000 magnetization augmentation part 6.1517128 magnetization Broyden mixing: rms(total) = 0.13508E-02 rms(broyden)= 0.13488E-02 rms(prec ) = 0.15393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5974 7.7889 4.0818 2.2999 2.2999 1.7396 1.4361 1.1280 1.1280 1.0844 1.0844 0.8231 0.8231 0.9500 0.9500 1.0016 1.0016 0.8310 0.5576 0.5576 0.3814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.01049090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18948855 PAW double counting = 18904.23948093 -18759.77702561 entropy T*S EENTRO = 0.04301095 eigenvalues EBANDS = -2133.87516413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47687811 eV energy without entropy = -383.51988906 energy(sigma->0) = -383.49121509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5735857E-03 (-0.3251945E-05) number of electron 184.0000000 magnetization augmentation part 6.1518201 magnetization Broyden mixing: rms(total) = 0.71216E-03 rms(broyden)= 0.70955E-03 rms(prec ) = 0.87759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 7.8058 4.1182 2.2656 2.2656 1.8826 1.1842 1.1842 1.3464 1.0684 1.0684 0.8226 0.8226 1.0042 1.0042 0.9191 0.9191 0.8125 0.5576 0.5576 0.3814 0.3404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.04816447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18805531 PAW double counting = 18904.56103689 -18760.09856742 entropy T*S EENTRO = 0.04327397 eigenvalues EBANDS = -2133.83690807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47745170 eV energy without entropy = -383.52072566 energy(sigma->0) = -383.49187635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1107338E-03 (-0.7892155E-06) number of electron 184.0000000 magnetization augmentation part 6.1518338 magnetization Broyden mixing: rms(total) = 0.72485E-03 rms(broyden)= 0.72420E-03 rms(prec ) = 0.89659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5114 7.8195 4.1141 2.2460 2.2460 2.0182 1.2077 1.2077 1.3582 1.0445 1.0445 0.8230 0.8230 1.0352 1.0352 0.9094 0.9094 0.8057 0.5576 0.5576 0.3814 0.5536 0.5536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.05797340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18795959 PAW double counting = 18904.49085248 -18760.02843677 entropy T*S EENTRO = 0.04340356 eigenvalues EBANDS = -2133.82719000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47756243 eV energy without entropy = -383.52096599 energy(sigma->0) = -383.49203028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3676261E-04 (-0.1540938E-06) number of electron 184.0000000 magnetization augmentation part 6.1518330 magnetization Broyden mixing: rms(total) = 0.74238E-03 rms(broyden)= 0.74224E-03 rms(prec ) = 0.92044E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 7.8532 4.2193 1.6278 2.1700 2.1700 1.9508 1.5069 1.2420 1.2420 1.0544 1.0544 0.8231 0.8231 1.0075 1.0075 0.9013 0.9013 0.8020 0.3814 0.5576 0.5576 0.7609 0.7609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.05999598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18793123 PAW double counting = 18904.35933119 -18759.89691467 entropy T*S EENTRO = 0.04346146 eigenvalues EBANDS = -2133.82523451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47759919 eV energy without entropy = -383.52106065 energy(sigma->0) = -383.49208635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) : 0.5286588E-04 (-0.1090920E-06) number of electron 184.0000000 magnetization augmentation part 6.1518379 magnetization Broyden mixing: rms(total) = 0.80471E-03 rms(broyden)= 0.80429E-03 rms(prec ) = 0.95093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5457 7.8854 4.2924 2.7972 2.3760 2.3760 1.5255 1.5255 1.2469 1.2469 1.0409 1.0409 0.9909 0.9909 0.9188 0.9188 0.8220 0.8220 0.8038 0.3814 0.5576 0.5576 0.7370 0.7370 0.5066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.05564342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18777332 PAW double counting = 18904.62165737 -18760.15923911 entropy T*S EENTRO = 0.04329010 eigenvalues EBANDS = -2133.82920670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47754633 eV energy without entropy = -383.52083643 energy(sigma->0) = -383.49197636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) : 0.3464733E-04 (-0.4973148E-06) number of electron 184.0000000 magnetization augmentation part 6.1518584 magnetization Broyden mixing: rms(total) = 0.84180E-03 rms(broyden)= 0.84140E-03 rms(prec ) = 0.96561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6175 7.9100 4.9197 4.4112 2.4399 2.4399 1.4259 1.4259 1.2615 1.2615 1.2224 0.9657 0.9657 0.9192 0.9192 0.8257 0.8257 0.8722 0.8722 0.8751 0.3814 0.5576 0.5576 0.7082 0.7374 0.7374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.05437384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18764262 PAW double counting = 18904.71367166 -18760.25120013 entropy T*S EENTRO = 0.04310541 eigenvalues EBANDS = -2133.83017950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47751168 eV energy without entropy = -383.52061709 energy(sigma->0) = -383.49188015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) : 0.1872846E-04 (-0.1026886E-05) number of electron 184.0000000 magnetization augmentation part 6.1518386 magnetization Broyden mixing: rms(total) = 0.83228E-03 rms(broyden)= 0.83097E-03 rms(prec ) = 0.93590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7320 8.0456 7.1610 4.6590 2.4680 2.4680 1.5959 1.5959 1.3366 1.3366 0.9824 0.9824 1.0363 1.0363 0.9402 0.9402 1.0976 0.8258 0.8258 0.9038 0.9038 0.8556 0.3814 0.5576 0.5576 0.7700 0.7700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.05860769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18789994 PAW double counting = 18904.78844457 -18760.32600955 entropy T*S EENTRO = 0.04277564 eigenvalues EBANDS = -2133.82581796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47749295 eV energy without entropy = -383.52026859 energy(sigma->0) = -383.49175150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1419544E-03 (-0.3042683E-05) number of electron 184.0000000 magnetization augmentation part 6.1517952 magnetization Broyden mixing: rms(total) = 0.71456E-03 rms(broyden)= 0.71024E-03 rms(prec ) = 0.80959E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8328 9.2968 8.1339 4.9794 2.5114 2.5114 2.0643 2.0643 1.0170 1.0170 1.2842 1.2842 0.8924 0.8924 1.0386 1.0386 1.1386 0.8260 0.8260 0.9253 0.9253 0.8938 0.8938 0.8532 0.3814 0.5576 0.5576 0.6809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.08785036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18798974 PAW double counting = 18904.38184619 -18759.91951416 entropy T*S EENTRO = 0.04227643 eigenvalues EBANDS = -2133.79620485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47763491 eV energy without entropy = -383.51991133 energy(sigma->0) = -383.49172705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2097292E-03 (-0.5311028E-05) number of electron 184.0000000 magnetization augmentation part 6.1517951 magnetization Broyden mixing: rms(total) = 0.56846E-03 rms(broyden)= 0.56209E-03 rms(prec ) = 0.64199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8440 10.3202 8.1809 5.0514 2.6317 2.6317 1.8409 1.8409 1.4182 1.4182 1.0327 1.0327 1.3439 0.8992 0.8992 1.0169 1.0169 0.8250 0.8250 0.9217 0.9217 0.9345 0.9345 0.8437 0.3814 0.5576 0.5576 0.6765 0.6765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.11739445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18787287 PAW double counting = 18903.83877987 -18759.37646692 entropy T*S EENTRO = 0.04168181 eigenvalues EBANDS = -2133.76613990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47784463 eV energy without entropy = -383.51952644 energy(sigma->0) = -383.49173857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8471932E-04 (-0.4038229E-05) number of electron 184.0000000 magnetization augmentation part 6.1518402 magnetization Broyden mixing: rms(total) = 0.96050E-03 rms(broyden)= 0.95871E-03 rms(prec ) = 0.10192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8284 11.0038 8.2538 5.0969 2.6624 2.6624 1.8254 1.8254 1.3839 1.3839 1.0636 1.0636 1.2231 0.9350 0.9350 1.0263 1.0263 0.8243 0.8243 0.9495 0.9495 0.3814 0.7702 0.7702 0.8526 0.8114 0.8114 0.5576 0.5576 0.5924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.13349843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18783007 PAW double counting = 18903.41191321 -18758.94948959 entropy T*S EENTRO = 0.04133166 eigenvalues EBANDS = -2133.74983838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47792935 eV energy without entropy = -383.51926102 energy(sigma->0) = -383.49170657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1200329E-04 (-0.5698777E-06) number of electron 184.0000000 magnetization augmentation part 6.1518359 magnetization Broyden mixing: rms(total) = 0.93887E-03 rms(broyden)= 0.93851E-03 rms(prec ) = 0.99083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7966 11.4395 8.2707 5.1139 2.6714 2.6714 1.7963 1.7963 1.2981 1.2981 1.1045 1.1045 1.2607 1.0079 1.0079 1.0435 1.0435 0.8268 0.8268 0.7385 0.7385 0.9521 0.9521 0.8501 0.8188 0.8188 0.3814 0.5576 0.5576 0.5986 0.3518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.13585564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18770167 PAW double counting = 18903.24800875 -18758.78556156 entropy T*S EENTRO = 0.04117413 eigenvalues EBANDS = -2133.74723081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47794136 eV energy without entropy = -383.51911549 energy(sigma->0) = -383.49166607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2809880E-05 (-0.2990773E-06) number of electron 184.0000000 magnetization augmentation part 6.1518359 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.47211650 -Hartree energ DENC = -20340.13628511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18764670 PAW double counting = 18903.21637531 -18758.75390822 entropy T*S EENTRO = 0.04109630 eigenvalues EBANDS = -2133.74669124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47794417 eV energy without entropy = -383.51904047 energy(sigma->0) = -383.49164293 -------------------------------------------------------------------------------------------------------- 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 -57.5860 2 -57.4096 3 -57.9674 4 -57.6686 5 -57.5833 6 -58.0275 7 -93.0562 8 -93.5218 9 -93.0412 10 -92.7538 11 -92.7350 12 -93.2090 13 -93.5763 14 -93.1746 15 -92.7564 16 -92.9322 17 -79.3654 18 -79.6776 19 -80.4159 20 -80.2423 21 -79.5021 22 -79.8788 23 -80.4867 24 -80.3087 25 -71.9252 26 -72.1857 27 -72.2214 28 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10.98347 10.21826 10.10689 -0.35030 1.43227 -0.02199 Kinetic 2746.62371 2742.15650 2721.39429 -7.53294 20.07719 4.43343 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9792781 -9.8469662 -12.3346320 -0.1973048 0.3951592 0.5283328 in kB -1.9545278 -1.7529540 -2.1958075 -0.0351241 0.0703461 0.0940537 external PRESSURE = -1.9677631 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 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0.325E+02 -.863E-02 0.630E-02 -.323E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.16000 10.57733 4.64575 -0.055976 0.012846 -0.031758 7.70991 7.96517 3.92413 -0.015357 0.034108 -0.002876 3.80297 9.14992 3.17007 -0.002109 -0.003200 -0.008395 19.65974 12.75489 7.54082 -0.048970 -0.148593 -0.021641 16.76199 11.58543 7.58460 0.028335 0.006321 -0.009242 18.15112 15.49101 7.53948 -0.000926 0.010331 0.000574 7.77116 9.82843 4.02043 0.103131 0.024405 0.024516 4.75276 10.74325 3.43657 0.003315 -0.001633 -0.035469 10.51861 10.82415 5.16743 0.015588 -0.126466 -0.030765 13.19072 9.52164 5.16287 0.001921 0.003457 0.046603 10.95478 8.47465 7.03605 -0.034113 0.094124 -0.170228 18.47112 11.46678 6.83660 -0.039050 0.162010 -0.084278 19.57673 14.48320 6.86629 -0.044337 -0.012732 -0.091864 19.38253 8.41870 6.77722 0.012681 -0.156578 -0.296432 17.43681 6.39220 5.71622 -0.253903 -0.061795 -0.450678 17.28178 7.29747 8.63763 0.118346 -0.135025 -0.160687 8.15059 10.47449 2.54553 -0.063667 0.015034 -0.012809 8.97413 10.24003 5.08068 0.039485 0.022741 -0.009817 5.47744 11.25967 2.01546 0.074295 -0.074276 0.135836 3.69409 11.96304 3.85381 0.069983 0.021232 -0.027578 18.37184 11.63615 5.19042 0.035293 0.008662 0.079076 19.07103 9.97547 7.19015 -0.000481 0.006276 0.072624 19.44719 14.26223 5.20791 -0.033638 -0.073430 0.105310 21.00094 15.31496 7.08915 0.089772 0.279026 0.237258 11.56451 9.56278 5.79182 -0.058393 0.054553 -0.012570 10.07294 9.22763 8.30940 -0.175379 -0.030626 -0.049516 13.85441 11.11591 5.24718 -0.069457 -0.006214 0.203007 18.02142 7.36550 7.03029 0.145753 0.311968 0.592555 18.34971 7.68861 9.93952 -0.911361 -0.729657 -0.621187 18.46022 5.12948 5.14003 0.457811 0.033557 -0.363856 5.81003 10.01046 5.52550 0.005887 0.004455 0.011472 6.39478 11.59718 5.00019 0.008652 -0.012487 0.001674 7.38909 10.89145 2.08858 0.035995 -0.026199 0.012243 7.55042 7.50443 4.90935 -0.005812 -0.009119 0.026466 8.66023 7.58301 3.52366 0.022064 -0.013429 -0.007164 6.90749 7.63098 3.25044 -0.024021 -0.028494 -0.018149 3.01025 9.27842 2.41574 0.018962 -0.003954 0.018557 3.33159 8.79667 4.10127 0.005144 0.005659 -0.011762 4.47334 8.35089 2.81704 -0.014543 0.012635 0.005691 4.92068 11.72486 1.37531 -0.079567 0.065100 -0.088917 2.84258 11.71137 4.23817 -0.069304 -0.020754 0.031530 11.01692 11.22881 3.81941 -0.024100 -0.008266 0.055045 10.48020 11.99741 6.08709 -0.007418 0.004556 0.005733 13.91093 8.46987 5.95180 -0.006624 0.025023 -0.023990 13.24544 9.16731 3.71308 0.000308 0.001110 -0.008751 10.01542 7.49308 6.42205 -0.003238 -0.016200 0.012863 12.13842 7.79565 7.61778 0.076307 -0.049120 0.053159 9.12061 9.54835 8.13640 0.081950 -0.032803 0.014632 10.54109 9.84346 8.96610 0.058176 0.075290 0.081537 14.54964 11.40851 4.56714 0.074516 0.033215 -0.048846 14.00808 11.57004 6.14914 -0.006927 -0.069647 -0.166683 19.54237 12.77951 8.63723 0.007512 0.020075 0.024020 20.68125 12.38130 7.34634 -0.000186 0.015071 -0.002157 18.75499 12.47484 4.85538 -0.017516 -0.020297 0.016942 16.76443 11.40206 8.66913 0.007090 0.002865 0.010160 16.11028 10.83376 7.11415 -0.017026 -0.006895 0.010917 16.31989 12.57823 7.40410 0.007225 -0.017949 0.010188 18.12782 16.49832 7.09681 0.002809 0.014587 -0.006308 18.21515 15.60402 8.63271 0.005759 0.002171 0.016440 17.18825 15.00986 7.31563 -0.026035 -0.017465 -0.006212 19.69576 15.00476 4.63816 0.024334 0.073486 -0.056714 21.01698 16.01248 7.77099 -0.005137 -0.221033 -0.219398 19.72933 8.31538 5.31602 -0.018895 0.023224 0.160495 20.55967 8.00871 7.59460 -0.008665 -0.001812 0.029614 16.17450 5.76086 6.20564 0.029593 0.022864 0.010091 17.18834 7.25692 4.51343 0.036700 -0.097965 0.157449 16.15729 8.26745 8.73411 -0.032870 0.056729 0.022019 16.77951 5.89982 8.81186 0.041605 0.062975 0.032680 18.51993 8.63923 10.16320 0.228065 1.116514 0.307453 19.14035 7.11078 10.14191 0.613415 -0.407552 0.181890 19.20959 5.35094 4.46790 -0.399925 -0.110681 0.356789 18.74424 4.36442 5.74908 -0.012849 0.014094 -0.018411 ----------------------------------------------------------------------------------- total drift: -0.025352 -0.026543 0.015908 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4779441675 eV energy without entropy= -383.5190404697 energy(sigma->0) = -383.49164293 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.506 0.017 2.196 3 0.671 1.503 0.017 2.191 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.505 0.017 2.194 7 0.667 0.959 0.333 1.959 8 0.672 0.957 0.317 1.946 9 0.677 0.957 0.263 1.897 10 0.678 0.982 0.238 1.898 11 0.680 0.983 0.235 1.898 12 0.665 0.958 0.334 1.958 13 0.673 0.961 0.319 1.952 14 0.673 0.964 0.274 1.911 15 0.678 0.985 0.242 1.905 16 0.679 0.974 0.231 1.884 17 1.244 2.948 0.010 4.203 18 1.236 2.969 0.005 4.210 19 1.241 2.954 0.010 4.206 20 1.245 2.945 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.980 0.005 4.219 23 1.242 2.953 0.010 4.205 24 1.245 2.941 0.010 4.197 25 0.974 2.191 0.006 3.171 26 0.963 2.236 0.014 3.214 27 0.963 2.234 0.014 3.211 28 0.974 2.197 0.006 3.178 29 0.963 2.260 0.015 3.237 30 0.964 2.227 0.014 3.204 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.162 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.161 0.004 0.000 0.165 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.155 0.006 0.000 0.161 62 0.153 0.006 0.000 0.159 63 0.151 0.001 0.000 0.151 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.168 0.004 0.000 0.173 70 0.166 0.004 0.000 0.170 71 0.157 0.004 0.000 0.161 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.02 91.90 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 718.354 User time (sec): 641.709 System time (sec): 76.644 Elapsed time (sec): 721.237 Maximum memory used (kb): 1303760. Average memory used (kb): N/A Minor page faults: 383815 Major page faults: 0 Voluntary context switches: 13305