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 07:12:41 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 0.399 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 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.506- 56 1.10 55 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 0.492 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 1.67 1 1.86 3 1.87 9 0.351 0.541 0.345- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.72 28 1.75 16 0.576 0.365 0.575- 67 1.49 68 1.50 29 1.74 28 1.75 17 0.271 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 1.67 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 0.97 13 1.67 25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.350- 51 1.01 50 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.73 15 1.75 16 1.75 29 0.612 0.384 0.662- 70 1.01 69 1.01 16 1.74 30 0.615 0.256 0.342- 71 1.02 72 1.02 15 1.72 31 0.194 0.500 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 1.48 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.49 45 0.442 0.458 0.248- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.389 0.508- 11 1.49 48 0.304 0.478 0.542- 26 1.02 49 0.351 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.409- 27 1.01 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 0.323- 21 0.98 55 0.558 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 0.751 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.401 0.507- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.363 0.301- 15 1.49 67 0.538 0.414 0.583- 16 1.49 68 0.559 0.295 0.588- 16 1.50 69 0.617 0.433 0.678- 29 1.01 70 0.638 0.355 0.676- 29 1.01 71 0.640 0.268 0.298- 30 1.02 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) 0.205135610 0.529060330 0.309564310 0.256979210 0.398550070 0.261603970 0.126732180 0.457429390 0.211266520 0.655247400 0.637369790 0.502516270 0.558841840 0.579394420 0.505847180 0.605081220 0.774576350 0.502917220 0.258960250 0.491692230 0.268387120 0.158310980 0.537129330 0.228897680 0.350687030 0.541255060 0.344514950 0.439575480 0.475907030 0.344078770 0.365256190 0.424004160 0.468927390 0.615709480 0.573332860 0.455660540 0.652585700 0.723966630 0.457842040 0.646111900 0.420875390 0.451806810 0.581451840 0.319344370 0.380835120 0.575786590 0.364721820 0.574646550 0.271416260 0.523576760 0.169767500 0.299370610 0.511895030 0.338584760 0.182537850 0.562528490 0.134259810 0.123161930 0.598162400 0.256939990 0.612373120 0.581913370 0.346031720 0.635918660 0.498868920 0.479306100 0.648377900 0.712952910 0.347292730 0.700059360 0.765934210 0.472758940 0.385505890 0.478446770 0.386104580 0.335571610 0.461088400 0.554171360 0.461571460 0.555550660 0.350063380 0.600907510 0.368406990 0.469169700 0.611734100 0.384136800 0.661831760 0.615446110 0.256321310 0.342130620 0.193571690 0.500389810 0.367963080 0.213227730 0.579883180 0.333354210 0.246399920 0.544924940 0.138993280 0.251737190 0.374949690 0.326956890 0.288642240 0.379217490 0.234989500 0.230224720 0.381765360 0.216687160 0.100347570 0.464017200 0.160948610 0.111040140 0.439850410 0.273400490 0.149127190 0.417558550 0.187678540 0.163993400 0.586292510 0.091630260 0.094683040 0.585574180 0.282548100 0.367082590 0.561326350 0.255098500 0.349433650 0.599794280 0.405390850 0.463554790 0.423645260 0.396602320 0.441672680 0.458442000 0.247720710 0.333892030 0.374900280 0.428151250 0.404702350 0.389446440 0.507699840 0.304077140 0.477627860 0.542467950 0.351269930 0.492311950 0.597734360 0.484845320 0.570669410 0.304868400 0.466945830 0.578435910 0.409454700 0.651242480 0.638699270 0.575577820 0.689442520 0.619265710 0.489834720 0.625345650 0.623657800 0.323483840 0.558401720 0.570161320 0.578144090 0.537368450 0.541822120 0.473889140 0.544045150 0.628931440 0.493648610 0.604335130 0.824891300 0.473096540 0.607082420 0.780234060 0.575897340 0.572981150 0.750501880 0.487788650 0.656567010 0.750274030 0.309196170 0.700570190 0.800386010 0.517903260 0.657439070 0.415731620 0.354536950 0.685348770 0.400529630 0.506611710 0.539362330 0.288194940 0.413806360 0.572978620 0.362555830 0.301312240 0.538452180 0.413662140 0.583066740 0.559177160 0.294910260 0.587878410 0.617311030 0.432606470 0.677636540 0.638145240 0.355069910 0.676484130 0.640199330 0.267526320 0.298463550 0.625005860 0.218275490 0.383486970 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) 0.20513561 0.52906033 0.30956431 0.25697921 0.39855007 0.26160397 0.12673218 0.45742939 0.21126652 0.65524740 0.63736979 0.50251627 0.55884184 0.57939442 0.50584718 0.60508122 0.77457635 0.50291722 0.25896025 0.49169223 0.26838712 0.15831098 0.53712933 0.22889768 0.35068703 0.54125506 0.34451495 0.43957548 0.47590703 0.34407877 0.36525619 0.42400416 0.46892739 0.61570948 0.57333286 0.45566054 0.65258570 0.72396663 0.45784204 0.64611190 0.42087539 0.45180681 0.58145184 0.31934437 0.38083512 0.57578659 0.36472182 0.57464655 0.27141626 0.52357676 0.16976750 0.29937061 0.51189503 0.33858476 0.18253785 0.56252849 0.13425981 0.12316193 0.59816240 0.25693999 0.61237312 0.58191337 0.34603172 0.63591866 0.49886892 0.47930610 0.64837790 0.71295291 0.34729273 0.70005936 0.76593421 0.47275894 0.38550589 0.47844677 0.38610458 0.33557161 0.46108840 0.55417136 0.46157146 0.55555066 0.35006338 0.60090751 0.36840699 0.46916970 0.61173410 0.38413680 0.66183176 0.61544611 0.25632131 0.34213062 0.19357169 0.50038981 0.36796308 0.21322773 0.57988318 0.33335421 0.24639992 0.54492494 0.13899328 0.25173719 0.37494969 0.32695689 0.28864224 0.37921749 0.23498950 0.23022472 0.38176536 0.21668716 0.10034757 0.46401720 0.16094861 0.11104014 0.43985041 0.27340049 0.14912719 0.41755855 0.18767854 0.16399340 0.58629251 0.09163026 0.09468304 0.58557418 0.28254810 0.36708259 0.56132635 0.25509850 0.34943365 0.59979428 0.40539085 0.46355479 0.42364526 0.39660232 0.44167268 0.45844200 0.24772071 0.33389203 0.37490028 0.42815125 0.40470235 0.38944644 0.50769984 0.30407714 0.47762786 0.54246795 0.35126993 0.49231195 0.59773436 0.48484532 0.57066941 0.30486840 0.46694583 0.57843591 0.40945470 0.65124248 0.63869927 0.57557782 0.68944252 0.61926571 0.48983472 0.62534565 0.62365780 0.32348384 0.55840172 0.57016132 0.57814409 0.53736845 0.54182212 0.47388914 0.54404515 0.62893144 0.49364861 0.60433513 0.82489130 0.47309654 0.60708242 0.78023406 0.57589734 0.57298115 0.75050188 0.48778865 0.65656701 0.75027403 0.30919617 0.70057019 0.80038601 0.51790326 0.65743907 0.41573162 0.35453695 0.68534877 0.40052963 0.50661171 0.53936233 0.28819494 0.41380636 0.57297862 0.36255583 0.30131224 0.53845218 0.41366214 0.58306674 0.55917716 0.29491026 0.58787841 0.61731103 0.43260647 0.67763654 0.63814524 0.35506991 0.67648413 0.64019933 0.26752632 0.29846355 0.62500586 0.21827549 0.38348697 position of ions in cartesian coordinates (Angst): 6.15406830 10.58120660 4.64346465 7.70937630 7.97100140 3.92405955 3.80196540 9.14858780 3.16899780 19.65742200 12.74739580 7.53774405 16.76525520 11.58788840 7.58770770 18.15243660 15.49152700 7.54375830 7.76880750 9.83384460 4.02580680 4.74932940 10.74258660 3.43346520 10.52061090 10.82510120 5.16772425 13.18726440 9.51814060 5.16118155 10.95768570 8.48008320 7.03391085 18.47128440 11.46665720 6.83490810 19.57757100 14.47933260 6.86763060 19.38335700 8.41750780 6.77710215 17.44355520 6.38688740 5.71252680 17.27359770 7.29443640 8.61969825 8.14248780 10.47153520 2.54651250 8.98111830 10.23790060 5.07877140 5.47613550 11.25056980 2.01389715 3.69485790 11.96324800 3.85409985 18.37119360 11.63826740 5.19047580 19.07755980 9.97737840 7.18959150 19.45133700 14.25905820 5.20939095 21.00178080 15.31868420 7.09138410 11.56517670 9.56893540 5.79156870 10.06714830 9.22176800 8.31257040 13.84714380 11.11101320 5.25095070 18.02722530 7.36813980 7.03754550 18.35202300 7.68273600 9.92747640 18.46338330 5.12642620 5.13195930 5.80715070 10.00779620 5.51944620 6.39683190 11.59766360 5.00031315 7.39199760 10.89849880 2.08489920 7.55211570 7.49899380 4.90435335 8.65926720 7.58434980 3.52484250 6.90674160 7.63530720 3.25030740 3.01042710 9.28034400 2.41422915 3.33120420 8.79700820 4.10100735 4.47381570 8.35117100 2.81517810 4.91980200 11.72585020 1.37445390 2.84049120 11.71148360 4.23822150 11.01247770 11.22652700 3.82647750 10.48300950 11.99588560 6.08086275 13.90664370 8.47290520 5.94903480 13.25018040 9.16884000 3.71581065 10.01676090 7.49800560 6.42226875 12.14107050 7.78892880 7.61549760 9.12231420 9.55255720 8.13701925 10.53809790 9.84623900 8.96601540 14.54535960 11.41338820 4.57302600 14.00837490 11.56871820 6.14182050 19.53727440 12.77398540 8.63366730 20.68327560 12.38531420 7.34752080 18.76036950 12.47315600 4.85225760 16.75205160 11.40322640 8.67216135 16.12105350 10.83644240 7.10833710 16.32135450 12.57862880 7.40472915 18.13005390 16.49782600 7.09644810 18.21247260 15.60468120 8.63846010 17.18943450 15.01003760 7.31682975 19.69701030 15.00548060 4.63794255 21.01710570 16.00772020 7.76854890 19.72317210 8.31463240 5.31805425 20.56046310 8.01059260 7.59917565 16.18086990 5.76389880 6.20709540 17.18935860 7.25111660 4.51968360 16.15356540 8.27324280 8.74600110 16.77531480 5.89820520 8.81817615 18.51933090 8.65212940 10.16454810 19.14435720 7.10139820 10.14726195 19.20597990 5.35052640 4.47695325 18.75017580 4.36550980 5.75230455 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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 2382 Maximum index for augmentation-charges 1425 (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) : 0.1448528E+04 (-0.4419646E+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 = 13987.01284054 -Hartree energ DENC = -19504.64240036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80306216 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01237740 eigenvalues EBANDS = -1103.50753512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.52829680 eV energy without entropy = 1448.51591940 energy(sigma->0) = 1448.52417100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224093E+04 (-0.1146982E+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 = 13987.01284054 -Hartree energ DENC = -19504.64240036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80306216 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05553914 eigenvalues EBANDS = -2327.64416055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.43483312 eV energy without entropy = 224.37929398 energy(sigma->0) = 224.41632007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5874897E+03 (-0.5843497E+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 = 13987.01284054 -Hartree energ DENC = -19504.64240036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80306216 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03411612 eigenvalues EBANDS = -2915.11246189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.05489124 eV energy without entropy = -363.08900737 energy(sigma->0) = -363.06626328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7047438E+02 (-0.7024583E+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 = 13987.01284054 -Hartree energ DENC = -19504.64240036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80306216 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03987712 eigenvalues EBANDS = -2985.59260048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52926884 eV energy without entropy = -433.56914596 energy(sigma->0) = -433.54256121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1582419E+01 (-0.1579803E+01) number of electron 184.0000020 magnetization augmentation part 8.2909582 magnetization Broyden mixing: rms(total) = 0.42644E+01 rms(broyden)= 0.42620E+01 rms(prec ) = 0.44247E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -19504.64240036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80306216 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04013862 eigenvalues EBANDS = -2987.17528053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11168739 eV energy without entropy = -435.15182601 energy(sigma->0) = -435.12506693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4604040E+02 (-0.1482753E+02) number of electron 184.0000023 magnetization augmentation part 6.3951887 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -19933.70963320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.13541051 PAW double counting = 10126.94041665 -9981.45504529 entropy T*S EENTRO = 0.05014194 eigenvalues EBANDS = -2532.28712736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.07129062 eV energy without entropy = -389.12143255 energy(sigma->0) = -389.08800459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3491264E+01 (-0.1279081E+01) number of electron 184.0000024 magnetization augmentation part 6.1034868 magnetization Broyden mixing: rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 1.2900 1.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20076.34707001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35986765 PAW double counting = 15025.54474382 -14880.78469257 entropy T*S EENTRO = 0.04962930 eigenvalues EBANDS = -2393.65705098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.58002667 eV energy without entropy = -385.62965597 energy(sigma->0) = -385.59656977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1431118E+01 (-0.2792953E+00) number of electron 184.0000025 magnetization augmentation part 6.1990406 magnetization Broyden mixing: rms(total) = 0.43473E+00 rms(broyden)= 0.43466E+00 rms(prec ) = 0.45408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 2.2355 1.0670 1.0670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20149.60768851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36246907 PAW double counting = 17250.95571943 -17106.40741170 entropy T*S EENTRO = 0.03864557 eigenvalues EBANDS = -2322.74518876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14890877 eV energy without entropy = -384.18755433 energy(sigma->0) = -384.16179062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5698191E+00 (-0.9359689E-01) number of electron 184.0000026 magnetization augmentation part 6.1765239 magnetization Broyden mixing: rms(total) = 0.12801E+00 rms(broyden)= 0.12784E+00 rms(prec ) = 0.14800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 2.2877 1.0574 0.9814 0.9814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20230.22051280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.39669365 PAW double counting = 18886.73359869 -18742.48312162 entropy T*S EENTRO = 0.04203361 eigenvalues EBANDS = -2245.30232734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57908967 eV energy without entropy = -383.62112328 energy(sigma->0) = -383.59310087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6339765E-01 (-0.5574899E-01) number of electron 184.0000025 magnetization augmentation part 6.1597155 magnetization Broyden mixing: rms(total) = 0.11373E+00 rms(broyden)= 0.11349E+00 rms(prec ) = 0.13033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1840 2.2801 1.2106 0.9477 0.9477 0.5341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20250.58897835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02124315 PAW double counting = 19000.43862608 -18856.17046638 entropy T*S EENTRO = 0.04756013 eigenvalues EBANDS = -2225.51822278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51569202 eV energy without entropy = -383.56325215 energy(sigma->0) = -383.53154540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3144694E-01 (-0.1775942E-01) number of electron 184.0000025 magnetization augmentation part 6.1591679 magnetization Broyden mixing: rms(total) = 0.92809E-01 rms(broyden)= 0.92619E-01 rms(prec ) = 0.10818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0751 2.2999 1.1873 0.9121 0.7883 0.7883 0.4748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20259.31115762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18511267 PAW double counting = 19008.38639763 -18864.08632754 entropy T*S EENTRO = 0.05389829 eigenvalues EBANDS = -2216.96671463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48424508 eV energy without entropy = -383.53814337 energy(sigma->0) = -383.50221117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1017216E-01 (-0.9891446E-02) number of electron 184.0000025 magnetization augmentation part 6.1589796 magnetization Broyden mixing: rms(total) = 0.64387E-01 rms(broyden)= 0.64170E-01 rms(prec ) = 0.80495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 2.0602 2.0602 1.0839 1.0839 0.6527 0.6527 0.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20264.64396836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29693315 PAW double counting = 19019.49221468 -18875.17846471 entropy T*S EENTRO = 0.04957271 eigenvalues EBANDS = -2211.74490652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47407291 eV energy without entropy = -383.52364562 energy(sigma->0) = -383.49059715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2840223E-01 (-0.2587477E-02) number of electron 184.0000025 magnetization augmentation part 6.1581513 magnetization Broyden mixing: rms(total) = 0.40184E-01 rms(broyden)= 0.40090E-01 rms(prec ) = 0.53015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1579 2.3262 2.3262 1.0846 1.0846 0.7317 0.7317 0.6198 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20285.86287457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63538621 PAW double counting = 18994.24643056 -18849.85785000 entropy T*S EENTRO = 0.04927354 eigenvalues EBANDS = -2190.91058255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44567069 eV energy without entropy = -383.49494423 energy(sigma->0) = -383.46209520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2178081E-02 (-0.1756167E-02) number of electron 184.0000025 magnetization augmentation part 6.1554682 magnetization Broyden mixing: rms(total) = 0.64447E-01 rms(broyden)= 0.64287E-01 rms(prec ) = 0.75047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 2.5593 2.5593 1.1062 1.1062 0.9371 0.6117 0.6117 0.4308 0.4308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20297.99946014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83667825 PAW double counting = 18986.22381110 -18841.81210893 entropy T*S EENTRO = 0.05388262 eigenvalues EBANDS = -2179.00084163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44349261 eV energy without entropy = -383.49737522 energy(sigma->0) = -383.46145348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6771125E-02 (-0.5291987E-02) number of electron 184.0000025 magnetization augmentation part 6.1543443 magnetization Broyden mixing: rms(total) = 0.25088E-01 rms(broyden)= 0.24741E-01 rms(prec ) = 0.33227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 3.0616 2.5483 1.1011 1.1011 1.0094 0.8655 0.6425 0.6425 0.4083 0.4083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20308.60061748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99924565 PAW double counting = 18978.82155519 -18834.39028596 entropy T*S EENTRO = 0.04889841 eigenvalues EBANDS = -2168.57006343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43672148 eV energy without entropy = -383.48561989 energy(sigma->0) = -383.45302095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5988152E-02 (-0.6750181E-03) number of electron 184.0000025 magnetization augmentation part 6.1525922 magnetization Broyden mixing: rms(total) = 0.13432E-01 rms(broyden)= 0.13419E-01 rms(prec ) = 0.19661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 3.5083 2.5248 1.3282 1.3282 0.9998 0.9998 0.9179 0.6025 0.6025 0.4059 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20320.40205540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14138749 PAW double counting = 18956.51594540 -18812.07154087 entropy T*S EENTRO = 0.04931013 eigenvalues EBANDS = -2156.93030251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44270963 eV energy without entropy = -383.49201977 energy(sigma->0) = -383.45914634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1195498E-01 (-0.5384029E-03) number of electron 184.0000025 magnetization augmentation part 6.1508548 magnetization Broyden mixing: rms(total) = 0.17010E-01 rms(broyden)= 0.16975E-01 rms(prec ) = 0.20421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 3.9513 2.5093 1.8816 1.0987 1.0987 0.9764 0.8082 0.8082 0.5840 0.5840 0.3985 0.3985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20329.84754797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21180219 PAW double counting = 18935.13754205 -18790.68859960 entropy T*S EENTRO = 0.04864480 eigenvalues EBANDS = -2147.57105221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45466461 eV energy without entropy = -383.50330941 energy(sigma->0) = -383.47087954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6818368E-02 (-0.1970373E-03) number of electron 184.0000025 magnetization augmentation part 6.1515344 magnetization Broyden mixing: rms(total) = 0.13654E-01 rms(broyden)= 0.13570E-01 rms(prec ) = 0.15964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 4.6847 2.4625 2.0668 1.1472 1.1472 1.1107 1.1107 0.7028 0.7028 0.5558 0.5558 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20334.71502659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24098785 PAW double counting = 18927.45090245 -18783.00081580 entropy T*S EENTRO = 0.05000649 eigenvalues EBANDS = -2142.74208352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46148298 eV energy without entropy = -383.51148947 energy(sigma->0) = -383.47815181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7612003E-02 (-0.8743406E-04) number of electron 184.0000025 magnetization augmentation part 6.1514990 magnetization Broyden mixing: rms(total) = 0.74100E-02 rms(broyden)= 0.73894E-02 rms(prec ) = 0.89246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 5.3137 2.5004 2.5004 1.1944 1.1944 1.0391 1.0159 1.0159 0.6737 0.6737 0.5593 0.5593 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20338.61209736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25536123 PAW double counting = 18926.19078548 -18781.73735492 entropy T*S EENTRO = 0.04939006 eigenvalues EBANDS = -2138.86972561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46909498 eV energy without entropy = -383.51848504 energy(sigma->0) = -383.48555833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7189283E-02 (-0.5378311E-04) number of electron 184.0000025 magnetization augmentation part 6.1514034 magnetization Broyden mixing: rms(total) = 0.56950E-02 rms(broyden)= 0.56852E-02 rms(prec ) = 0.67763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 5.7195 2.7226 2.4510 1.3679 1.3679 1.2333 1.0265 1.0265 0.7636 0.6610 0.6610 0.5558 0.5558 0.3947 0.3947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20340.92355820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25937990 PAW double counting = 18928.81046574 -18784.35808983 entropy T*S EENTRO = 0.04945683 eigenvalues EBANDS = -2136.56848484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47628426 eV energy without entropy = -383.52574109 energy(sigma->0) = -383.49276987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6276440E-02 (-0.3886639E-04) number of electron 184.0000025 magnetization augmentation part 6.1511426 magnetization Broyden mixing: rms(total) = 0.51568E-02 rms(broyden)= 0.51383E-02 rms(prec ) = 0.58644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 6.7545 3.2973 2.3197 2.1751 1.2600 1.2600 1.0459 1.0459 0.7127 0.7127 0.6964 0.6964 0.5751 0.5751 0.3951 0.3951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20341.96325971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25180751 PAW double counting = 18933.71191897 -18789.25928937 entropy T*S EENTRO = 0.04906633 eigenvalues EBANDS = -2135.52735056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48256070 eV energy without entropy = -383.53162703 energy(sigma->0) = -383.49891615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5557820E-02 (-0.3290652E-04) number of electron 184.0000025 magnetization augmentation part 6.1510506 magnetization Broyden mixing: rms(total) = 0.25708E-02 rms(broyden)= 0.25680E-02 rms(prec ) = 0.29254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 7.1013 3.5003 2.3376 2.3376 1.0773 1.0773 1.1309 1.1309 0.9148 0.9148 0.6893 0.6893 0.6833 0.5736 0.5736 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20342.94042690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24400170 PAW double counting = 18939.14417017 -18794.69067737 entropy T*S EENTRO = 0.04923896 eigenvalues EBANDS = -2134.54897121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48811852 eV energy without entropy = -383.53735748 energy(sigma->0) = -383.50453151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1420945E-02 (-0.9367890E-05) number of electron 184.0000025 magnetization augmentation part 6.1511650 magnetization Broyden mixing: rms(total) = 0.13409E-02 rms(broyden)= 0.13353E-02 rms(prec ) = 0.16420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 7.3738 3.5515 2.3154 2.3154 1.1562 1.1562 1.1870 1.1870 0.9897 0.9897 0.7858 0.6931 0.6931 0.6607 0.5732 0.5732 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20343.10865358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24095194 PAW double counting = 18939.01724170 -18794.56307475 entropy T*S EENTRO = 0.04925411 eigenvalues EBANDS = -2134.37980503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48953947 eV energy without entropy = -383.53879358 energy(sigma->0) = -383.50595750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1310000E-02 (-0.4629413E-05) number of electron 184.0000025 magnetization augmentation part 6.1512383 magnetization Broyden mixing: rms(total) = 0.11692E-02 rms(broyden)= 0.11673E-02 rms(prec ) = 0.13975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5207 7.5995 3.7934 2.3716 2.3716 1.4445 1.4445 1.0079 1.0079 0.9944 0.9944 0.9067 0.9067 0.6981 0.6981 0.7170 0.5735 0.5735 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20343.16378944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23756574 PAW double counting = 18937.89425999 -18793.44000253 entropy T*S EENTRO = 0.04923428 eigenvalues EBANDS = -2134.32266363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49084947 eV energy without entropy = -383.54008375 energy(sigma->0) = -383.50726089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1050383E-02 (-0.3340617E-05) number of electron 184.0000025 magnetization augmentation part 6.1511876 magnetization Broyden mixing: rms(total) = 0.10044E-02 rms(broyden)= 0.10036E-02 rms(prec ) = 0.11569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 7.9356 4.3459 2.5266 2.5266 1.6851 1.2713 1.2713 1.0752 1.0752 1.0682 1.0682 0.7046 0.7046 0.8055 0.7196 0.7196 0.5745 0.5745 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20343.26071070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23693268 PAW double counting = 18938.08652851 -18793.63254608 entropy T*S EENTRO = 0.04924991 eigenvalues EBANDS = -2134.22590031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49189985 eV energy without entropy = -383.54114976 energy(sigma->0) = -383.50831649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6084305E-03 (-0.2226321E-05) number of electron 184.0000025 magnetization augmentation part 6.1511331 magnetization Broyden mixing: rms(total) = 0.94573E-03 rms(broyden)= 0.94545E-03 rms(prec ) = 0.10571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6210 8.1684 4.9742 2.6553 2.6553 1.8404 1.5011 1.0690 1.0690 1.1906 1.1906 1.1434 0.9162 0.9162 0.6967 0.6967 0.7103 0.7103 0.5741 0.5741 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20343.31647540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23601030 PAW double counting = 18938.13942104 -18793.68558460 entropy T*S EENTRO = 0.04926081 eigenvalues EBANDS = -2134.16968657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49250828 eV energy without entropy = -383.54176909 energy(sigma->0) = -383.50892855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3463541E-03 (-0.1115330E-05) number of electron 184.0000025 magnetization augmentation part 6.1511138 magnetization Broyden mixing: rms(total) = 0.50241E-03 rms(broyden)= 0.50188E-03 rms(prec ) = 0.56883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6471 8.3683 5.3530 2.8898 2.4261 2.1258 1.5377 1.5377 1.0784 1.0784 1.1428 1.1428 1.0080 1.0080 0.6985 0.6985 0.7577 0.7234 0.7234 0.5741 0.5741 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20343.34099949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23568082 PAW double counting = 18937.79694704 -18793.34321648 entropy T*S EENTRO = 0.04925265 eigenvalues EBANDS = -2134.14506532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49285464 eV energy without entropy = -383.54210728 energy(sigma->0) = -383.50927218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1276549E-03 (-0.5489218E-06) number of electron 184.0000025 magnetization augmentation part 6.1511076 magnetization Broyden mixing: rms(total) = 0.16495E-03 rms(broyden)= 0.16186E-03 rms(prec ) = 0.20733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6858 8.5168 5.7414 3.2321 2.5481 2.2264 1.7672 1.7672 1.0764 1.0764 1.0930 1.0930 1.0353 1.0353 0.9688 0.6984 0.6984 0.3950 0.3950 0.5741 0.5741 0.8273 0.7167 0.7167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20343.36795441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23580054 PAW double counting = 18937.67579524 -18793.22207798 entropy T*S EENTRO = 0.04925003 eigenvalues EBANDS = -2134.11834185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49298229 eV energy without entropy = -383.54223232 energy(sigma->0) = -383.50939897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8267102E-04 (-0.3365047E-06) number of electron 184.0000025 magnetization augmentation part 6.1511103 magnetization Broyden mixing: rms(total) = 0.23858E-03 rms(broyden)= 0.23795E-03 rms(prec ) = 0.25967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6559 8.5608 5.7473 3.1719 2.5458 1.9337 1.9337 1.8654 1.0553 1.0553 1.0811 1.0811 1.1437 1.0937 1.0937 0.6992 0.6992 0.8044 0.8044 0.7167 0.7167 0.5741 0.5741 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20343.38632796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23590869 PAW double counting = 18937.48759004 -18793.03386861 entropy T*S EENTRO = 0.04925192 eigenvalues EBANDS = -2134.10016518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49306496 eV energy without entropy = -383.54231688 energy(sigma->0) = -383.50948227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1563264E-04 (-0.1025972E-06) number of electron 184.0000025 magnetization augmentation part 6.1511047 magnetization Broyden mixing: rms(total) = 0.30244E-03 rms(broyden)= 0.30223E-03 rms(prec ) = 0.32938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6980 8.6357 5.8542 3.2941 2.4777 2.1645 2.1645 1.7364 1.7364 1.3628 1.3628 1.0655 1.0655 1.0172 1.0172 0.9812 0.9812 0.6986 0.6986 0.3950 0.3950 0.5741 0.5741 0.7802 0.7090 0.7090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20343.39180743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23594531 PAW double counting = 18937.56219644 -18793.10846891 entropy T*S EENTRO = 0.04925553 eigenvalues EBANDS = -2134.09474769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49308059 eV energy without entropy = -383.54233613 energy(sigma->0) = -383.50949911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.3768622E-04 (-0.1608489E-06) number of electron 184.0000025 magnetization augmentation part 6.1510989 magnetization Broyden mixing: rms(total) = 0.15440E-03 rms(broyden)= 0.15420E-03 rms(prec ) = 0.16706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7140 8.6947 6.3734 3.8488 2.6870 2.1996 2.1996 2.1520 1.2751 1.2751 1.0586 1.0586 1.2046 1.2046 1.0086 1.0086 1.0166 0.3950 0.3950 0.5741 0.5741 0.6986 0.6986 0.7938 0.7133 0.7133 0.7435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20343.40375134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23605252 PAW double counting = 18937.63365147 -18793.17993644 entropy T*S EENTRO = 0.04925310 eigenvalues EBANDS = -2134.08293373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49311828 eV energy without entropy = -383.54237138 energy(sigma->0) = -383.50953598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8989942E-05 (-0.6068595E-07) number of electron 184.0000025 magnetization augmentation part 6.1510989 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13987.01284054 -Hartree energ DENC = -20343.40504978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23601441 PAW double counting = 18937.59728735 -18793.14356607 entropy T*S EENTRO = 0.04925472 eigenvalues EBANDS = -2134.08161403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49312727 eV energy without entropy = -383.54238199 energy(sigma->0) = -383.50954551 -------------------------------------------------------------------------------------------------------- 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 -57.5930 2 -57.4047 3 -57.9739 4 -57.6491 5 -57.5797 6 -58.0240 7 -93.0712 8 -93.5218 9 -93.0513 10 -92.7892 11 -92.7766 12 -93.1861 13 -93.5778 14 -93.1442 15 -92.7888 16 -92.8591 17 -79.3690 18 -79.7130 19 -80.4294 20 -80.2562 21 -79.5032 22 -79.8332 23 -80.4866 24 -80.2886 25 -71.9846 26 -72.2228 27 -72.2724 28 -71.9586 29 -72.1984 30 -72.3014 31 -41.7204 32 -41.6283 33 -43.4359 34 -41.2077 35 -41.1609 36 -41.2679 37 -41.7676 38 -41.7997 39 -41.7332 40 -44.7380 41 -44.6885 42 -39.7842 43 -39.7864 44 -39.7165 45 -39.8120 46 -39.6932 47 -39.8244 48 -42.9311 49 -42.9157 50 -42.9113 51 -43.0109 52 -41.7778 53 -41.6861 54 -43.5315 55 -41.3917 56 -41.3358 57 -41.4673 58 -41.8097 59 -41.8433 60 -41.7915 61 -44.7933 62 -44.7662 63 -39.8673 64 -39.8353 65 -39.8022 66 -39.7477 67 -39.8012 68 -39.8215 69 -42.9863 70 -43.0479 71 -43.0382 72 -42.9818 E-fermi : -5.2020 XC(G=0): -1.0373 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0494 2.00000 2 -25.0055 2.00000 3 -24.5086 2.00000 4 -24.4562 2.00000 5 -24.1634 2.00000 6 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-0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.004 0.005 -0.002 8.436 -0.010 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.264 -3.079 0.097 0.202 -0.032 0.014 0.031 -0.005 -3.079 1.333 -0.073 -0.160 0.031 -0.008 -0.018 0.003 0.097 -0.073 1.593 -0.001 -0.005 0.138 -0.003 0.006 0.202 -0.160 -0.001 1.588 0.001 -0.003 0.131 -0.002 -0.032 0.031 -0.005 0.001 1.601 0.006 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5032.38434 3714.13342 5240.48242 606.79206 -443.59993 1357.99078 Hartree 7026.91962 5839.72778 7476.75383 509.97921 -374.20619 1318.31770 E(xc) -723.91285 -724.12587 -723.94267 0.29402 -0.30404 -0.08970 Local -14051.49555-11541.93157-14684.53565 -1109.15525 796.42147 -2678.98093 n-local -65.62612 -62.97892 -64.81111 -0.42388 -0.04512 -1.94442 augment 11.00926 10.20585 10.07894 -0.32946 1.45177 0.01078 Kinetic 2747.16577 2741.71447 2722.02583 -7.18099 20.54202 4.45045 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.7927770 -10.4921070 -11.1856731 -0.0242908 0.2599737 -0.2453340 in kB -1.9213270 -1.8678018 -1.9912702 -0.0043242 0.0462804 -0.0436743 external PRESSURE = -1.9267996 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 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-.190E+01 0.531E+01 -.423E+01 0.962E-05 0.784E-05 0.331E-04 ----------------------------------------------------------------------------------------------- 0.388E+02 -.607E+02 -.347E+02 0.547E-12 -.426E-13 0.270E-12 -.389E+02 0.607E+02 0.347E+02 -.140E-04 -.132E-02 0.229E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15407 10.58121 4.64346 0.048838 -0.035006 0.005390 7.70938 7.97100 3.92406 -0.009490 -0.048366 0.007681 3.80197 9.14859 3.16900 -0.000742 0.012724 0.001922 19.65742 12.74740 7.53774 0.029457 0.023657 0.017811 16.76526 11.58789 7.58771 -0.001206 -0.011837 -0.020161 18.15244 15.49153 7.54376 -0.007772 -0.013450 -0.023644 7.76881 9.83384 4.02581 0.088296 -0.038835 -0.063039 4.74933 10.74259 3.43347 0.019996 -0.030638 0.024146 10.52061 10.82510 5.16772 -0.028795 -0.126754 -0.016266 13.18726 9.51814 5.16118 0.030883 0.071473 0.082545 10.95769 8.48008 7.03391 -0.076081 -0.023369 -0.072525 18.47128 11.46666 6.83491 0.009194 0.077382 -0.030179 19.57757 14.47933 6.86763 0.002963 0.062706 -0.034056 19.38336 8.41751 6.77710 0.108382 -0.035594 -0.132440 17.44356 6.38689 5.71253 -0.243540 0.106956 -0.189214 17.27360 7.29444 8.61970 0.293843 -0.010281 0.464756 8.14249 10.47154 2.54651 0.053564 0.013671 0.008776 8.98112 10.23790 5.07877 -0.092015 0.018603 -0.005747 5.47614 11.25057 2.01390 -0.039637 0.084348 -0.077227 3.69486 11.96325 3.85410 -0.064974 0.008000 0.011898 18.37119 11.63827 5.19048 0.009939 0.005617 0.031653 19.07756 9.97738 7.18959 -0.039895 -0.009818 0.025276 19.45134 14.25906 5.20939 0.000682 0.054938 -0.003829 21.00178 15.31868 7.09138 -0.002270 -0.128493 -0.101980 11.56518 9.56894 5.79157 -0.054351 -0.045015 0.049163 10.06715 9.22177 8.31257 0.118218 0.060951 0.061972 13.84714 11.11101 5.25095 0.110776 0.050968 -0.163152 18.02723 7.36814 7.03755 0.003744 0.052161 0.069436 18.35202 7.68274 9.92748 -0.686672 -0.016015 -0.438253 18.46338 5.12643 5.13196 0.084469 -0.252568 0.195499 5.80715 10.00780 5.51945 -0.009748 0.020968 0.043455 6.39683 11.59766 5.00031 -0.032315 0.009823 0.016682 7.39200 10.89850 2.08490 -0.035073 -0.016770 0.013910 7.55212 7.49899 4.90435 -0.020445 0.016990 0.047686 8.65927 7.58435 3.52484 0.009455 0.024101 -0.023442 6.90674 7.63531 3.25031 -0.009973 -0.007373 -0.017744 3.01043 9.28034 2.41423 0.010084 -0.018631 0.018184 3.33120 8.79701 4.10101 -0.000693 -0.004814 -0.019144 4.47382 8.35117 2.81518 -0.021617 0.011426 0.007683 4.91980 11.72585 1.37445 0.039908 -0.035718 0.041310 2.84049 11.71148 4.23822 0.036926 0.013333 -0.019960 11.01248 11.22653 3.82648 0.040405 0.034197 -0.087737 10.48301 11.99589 6.08086 -0.013018 0.082453 0.076973 13.90664 8.47291 5.94903 0.028177 -0.044403 0.019688 13.25018 9.16884 3.71581 -0.017888 -0.024806 -0.089267 10.01676 7.49801 6.42227 0.006271 -0.010951 -0.003967 12.14107 7.78893 7.61550 0.010010 0.021587 0.021362 9.12231 9.55256 8.13702 -0.069699 -0.007358 -0.037539 10.53810 9.84624 8.96602 -0.007385 -0.038138 -0.020797 14.54536 11.41339 4.57303 -0.044131 -0.051513 -0.013413 14.00837 11.56872 6.14182 -0.021341 0.024931 0.146987 19.53727 12.77399 8.63367 0.008874 0.013735 0.032506 20.68328 12.38531 7.34752 0.002341 -0.023903 -0.009113 18.76037 12.47316 4.85226 -0.026954 -0.028396 0.035133 16.75205 11.40323 8.67216 0.048669 -0.008949 -0.011093 16.12105 10.83644 7.10834 -0.061736 -0.025596 0.011546 16.32135 12.57863 7.40473 0.002614 0.006992 -0.005154 18.13005 16.49783 7.09645 0.007200 -0.006593 0.020592 18.21247 15.60468 8.63846 0.015060 0.003445 -0.032256 17.18943 15.01004 7.31683 -0.008378 -0.006530 0.003224 19.69701 15.00548 4.63794 -0.014251 -0.046614 0.043158 21.01711 16.00772 7.76855 0.000474 0.106943 0.104921 19.72317 8.31463 5.31805 -0.001311 0.007225 0.100654 20.56046 8.01059 7.59918 -0.018217 -0.001134 -0.017100 16.18087 5.76390 6.20710 0.019862 -0.008108 0.012240 17.18936 7.25112 4.51968 0.029489 -0.033027 0.059442 16.15357 8.27324 8.74600 0.001137 -0.002788 -0.050354 16.77531 5.89821 8.81818 0.015952 0.064985 -0.043292 18.51933 8.65213 10.16455 0.074767 0.163240 0.068723 19.14436 7.10140 10.14726 0.344004 -0.203170 0.082789 19.20598 5.35053 4.47695 0.074738 0.013636 -0.073124 18.75018 4.36551 5.75230 -0.058050 0.137157 -0.140566 ----------------------------------------------------------------------------------- total drift: -0.038724 -0.022428 0.026370 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4931272708 eV energy without entropy= -383.5423819892 energy(sigma->0) = -383.50954551 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.506 0.017 2.195 3 0.671 1.503 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.672 1.505 0.017 2.195 6 0.671 1.503 0.017 2.192 7 0.667 0.959 0.333 1.958 8 0.672 0.959 0.319 1.950 9 0.678 0.964 0.267 1.910 10 0.679 0.987 0.240 1.906 11 0.679 0.981 0.234 1.894 12 0.666 0.960 0.336 1.962 13 0.672 0.958 0.317 1.947 14 0.673 0.965 0.275 1.913 15 0.679 0.984 0.239 1.902 16 0.678 0.973 0.233 1.884 17 1.243 2.951 0.010 4.204 18 1.235 2.971 0.005 4.211 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.243 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.951 0.010 4.203 24 1.245 2.946 0.010 4.201 25 0.974 2.195 0.006 3.174 26 0.965 2.232 0.014 3.211 27 0.964 2.236 0.014 3.214 28 0.975 2.200 0.006 3.181 29 0.960 2.243 0.014 3.217 30 0.965 2.232 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.158 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 0.161 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.154 44 0.152 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 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 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 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 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 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 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.162 0.004 0.000 0.167 70 0.164 0.004 0.000 0.168 71 0.161 0.004 0.000 0.166 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 688.510 User time (sec): 621.814 System time (sec): 66.696 Elapsed time (sec): 691.793 Maximum memory used (kb): 1305248. Average memory used (kb): N/A Minor page faults: 354901 Major page faults: 0 Voluntary context switches: 12456