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 2024.09.28 22:40:55 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 1.89 2 0.257 0.399 0.261- 34 1.10 35 1.10 36 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 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 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 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.468- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 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 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.348- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.140- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 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 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.536 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 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 0.656 0.750 0.310- 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 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205092750 0.528695490 0.309849100 0.257058400 0.398532450 0.260988660 0.126860100 0.457492580 0.211098040 0.655103830 0.637108370 0.502856150 0.558511420 0.579412160 0.503950850 0.605161420 0.774196600 0.502703890 0.259033890 0.491730360 0.267999350 0.158386780 0.537220400 0.228879270 0.350477970 0.540908170 0.344065160 0.439671450 0.476475870 0.344867020 0.364838050 0.423814740 0.468499990 0.615611380 0.573267960 0.454921570 0.652736290 0.723745340 0.457989220 0.645922880 0.420651030 0.451299820 0.581032280 0.319257300 0.380907690 0.575931410 0.365162270 0.575930730 0.271657650 0.524943570 0.170258910 0.298978090 0.511997230 0.339017430 0.182890210 0.563013070 0.134575050 0.123041490 0.598388640 0.255708380 0.613345290 0.581546650 0.345275760 0.635297140 0.498508880 0.479193070 0.648415500 0.713012670 0.347536830 0.700382210 0.765101950 0.473664920 0.385223670 0.478000700 0.385699970 0.335724510 0.461647470 0.553906300 0.461643670 0.556209170 0.351052570 0.600588130 0.368456560 0.469423180 0.611129820 0.383914750 0.662874300 0.616081220 0.256564000 0.343648650 0.193474400 0.500102660 0.368356040 0.212906870 0.579534080 0.334051200 0.246075520 0.544930230 0.139517680 0.251902960 0.375598240 0.326876310 0.288784510 0.379559800 0.234191110 0.230282640 0.381436070 0.216276060 0.100337920 0.463653880 0.161049640 0.111327300 0.439727640 0.273269080 0.149267980 0.417694020 0.187471880 0.164412860 0.586125020 0.091334680 0.094664730 0.586010830 0.281816250 0.366875690 0.560896140 0.254131120 0.349346010 0.599793120 0.405155290 0.463681890 0.424046610 0.397483600 0.441771990 0.459150370 0.248049410 0.333352340 0.374644440 0.428241140 0.404304950 0.389579540 0.507816880 0.304101490 0.478107590 0.542972470 0.351748170 0.492011920 0.597937940 0.484502320 0.571124230 0.304992860 0.467460560 0.578334300 0.411015810 0.650964250 0.638649050 0.575932260 0.689164490 0.618284190 0.490396370 0.625644910 0.623909540 0.323472330 0.558691830 0.569437660 0.576096380 0.536431100 0.542466880 0.472173320 0.544090440 0.629386270 0.493132810 0.604415340 0.824635070 0.473331750 0.607226010 0.779720960 0.575634600 0.573099520 0.750028730 0.487503150 0.656467500 0.750387970 0.309583930 0.700711630 0.800152250 0.518281380 0.657469890 0.415585040 0.354570540 0.685101010 0.400265430 0.506086340 0.539261480 0.287224240 0.413800330 0.572874940 0.362109230 0.301332410 0.538745310 0.414553860 0.582103670 0.558711720 0.295761950 0.587629960 0.617713410 0.432505090 0.677835650 0.638141470 0.354804350 0.675962480 0.640701610 0.267612670 0.299401490 0.625638010 0.218785410 0.384898700 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) 0.20509275 0.52869549 0.30984910 0.25705840 0.39853245 0.26098866 0.12686010 0.45749258 0.21109804 0.65510383 0.63710837 0.50285615 0.55851142 0.57941216 0.50395085 0.60516142 0.77419660 0.50270389 0.25903389 0.49173036 0.26799935 0.15838678 0.53722040 0.22887927 0.35047797 0.54090817 0.34406516 0.43967145 0.47647587 0.34486702 0.36483805 0.42381474 0.46849999 0.61561138 0.57326796 0.45492157 0.65273629 0.72374534 0.45798922 0.64592288 0.42065103 0.45129982 0.58103228 0.31925730 0.38090769 0.57593141 0.36516227 0.57593073 0.27165765 0.52494357 0.17025891 0.29897809 0.51199723 0.33901743 0.18289021 0.56301307 0.13457505 0.12304149 0.59838864 0.25570838 0.61334529 0.58154665 0.34527576 0.63529714 0.49850888 0.47919307 0.64841550 0.71301267 0.34753683 0.70038221 0.76510195 0.47366492 0.38522367 0.47800070 0.38569997 0.33572451 0.46164747 0.55390630 0.46164367 0.55620917 0.35105257 0.60058813 0.36845656 0.46942318 0.61112982 0.38391475 0.66287430 0.61608122 0.25656400 0.34364865 0.19347440 0.50010266 0.36835604 0.21290687 0.57953408 0.33405120 0.24607552 0.54493023 0.13951768 0.25190296 0.37559824 0.32687631 0.28878451 0.37955980 0.23419111 0.23028264 0.38143607 0.21627606 0.10033792 0.46365388 0.16104964 0.11132730 0.43972764 0.27326908 0.14926798 0.41769402 0.18747188 0.16441286 0.58612502 0.09133468 0.09466473 0.58601083 0.28181625 0.36687569 0.56089614 0.25413112 0.34934601 0.59979312 0.40515529 0.46368189 0.42404661 0.39748360 0.44177199 0.45915037 0.24804941 0.33335234 0.37464444 0.42824114 0.40430495 0.38957954 0.50781688 0.30410149 0.47810759 0.54297247 0.35174817 0.49201192 0.59793794 0.48450232 0.57112423 0.30499286 0.46746056 0.57833430 0.41101581 0.65096425 0.63864905 0.57593226 0.68916449 0.61828419 0.49039637 0.62564491 0.62390954 0.32347233 0.55869183 0.56943766 0.57609638 0.53643110 0.54246688 0.47217332 0.54409044 0.62938627 0.49313281 0.60441534 0.82463507 0.47333175 0.60722601 0.77972096 0.57563460 0.57309952 0.75002873 0.48750315 0.65646750 0.75038797 0.30958393 0.70071163 0.80015225 0.51828138 0.65746989 0.41558504 0.35457054 0.68510101 0.40026543 0.50608634 0.53926148 0.28722424 0.41380033 0.57287494 0.36210923 0.30133241 0.53874531 0.41455386 0.58210367 0.55871172 0.29576195 0.58762996 0.61771341 0.43250509 0.67783565 0.63814147 0.35480435 0.67596248 0.64070161 0.26761267 0.29940149 0.62563801 0.21878541 0.38489870 position of ions in cartesian coordinates (Angst): 6.15278250 10.57390980 4.64773650 7.71175200 7.97064900 3.91482990 3.80580300 9.14985160 3.16647060 19.65311490 12.74216740 7.54284225 16.75534260 11.58824320 7.55926275 18.15484260 15.48393200 7.54055835 7.77101670 9.83460720 4.01999025 4.75160340 10.74440800 3.43318905 10.51433910 10.81816340 5.16097740 13.19014350 9.52951740 5.17300530 10.94514150 8.47629480 7.02749985 18.46834140 11.46535920 6.82382355 19.58208870 14.47490680 6.86983830 19.37768640 8.41302060 6.76949730 17.43096840 6.38514600 5.71361535 17.27794230 7.30324540 8.63896095 8.14972950 10.49887140 2.55388365 8.96934270 10.23994460 5.08526145 5.48670630 11.26026140 2.01862575 3.69124470 11.96777280 3.83562570 18.40035870 11.63093300 5.17913640 19.05891420 9.97017760 7.18789605 19.45246500 14.26025340 5.21305245 21.01146630 15.30203900 7.10497380 11.55671010 9.56001400 5.78549955 10.07173530 9.23294940 8.30859450 13.84931010 11.12418340 5.26578855 18.01764390 7.36913120 7.04134770 18.33389460 7.67829500 9.94311450 18.48243660 5.13128000 5.15472975 5.80423200 10.00205320 5.52534060 6.38720610 11.59068160 5.01076800 7.38226560 10.89860460 2.09276520 7.55708880 7.51196480 4.90314465 8.66353530 7.59119600 3.51286665 6.90847920 7.62872140 3.24414090 3.01013760 9.27307760 2.41574460 3.33981900 8.79455280 4.09903620 4.47803940 8.35388040 2.81207820 4.93238580 11.72250040 1.37002020 2.83994190 11.72021660 4.22724375 11.00627070 11.21792280 3.81196680 10.48038030 11.99586240 6.07732935 13.91045670 8.48093220 5.96225400 13.25315970 9.18300740 3.72074115 10.00057020 7.49288880 6.42361710 12.12914850 7.79159080 7.61725320 9.12304470 9.56215180 8.14458705 10.55244510 9.84023840 8.96906910 14.53506960 11.42248460 4.57489290 14.02381680 11.56668600 6.16523715 19.52892750 12.77298100 8.63898390 20.67493470 12.36568380 7.35594555 18.76934730 12.47819080 4.85208495 16.76075490 11.38875320 8.64144570 16.09293300 10.84933760 7.08259980 16.32271320 12.58772540 7.39699215 18.13246020 16.49270140 7.09997625 18.21678030 15.59441920 8.63451900 17.19298560 15.00057460 7.31254725 19.69402500 15.00775940 4.64375895 21.02134890 16.00304500 7.77422070 19.72409670 8.31170080 5.31855810 20.55303030 8.00530860 7.59129510 16.17784440 5.74448480 6.20700495 17.18624820 7.24218460 4.51998615 16.16235930 8.29107720 8.73155505 16.76135160 5.91523900 8.81444940 18.53140230 8.65010180 10.16753475 19.14424410 7.09608700 10.13943720 19.22104830 5.35225340 4.49102235 18.76914030 4.37570820 5.77348050 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2391 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) : 0.1447947E+04 (-0.4419234E+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 = 13992.89539934 -Hartree energ DENC = -19511.50801152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77068289 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00752314 eigenvalues EBANDS = -1103.06840262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.94714342 eV energy without entropy = 1447.93962028 energy(sigma->0) = 1447.94463570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223518E+04 (-0.1146954E+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 = 13992.89539934 -Hartree energ DENC = -19511.50801152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77068289 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05686232 eigenvalues EBANDS = -2326.63617297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.42871224 eV energy without entropy = 224.37184993 energy(sigma->0) = 224.40975814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872561E+03 (-0.5841225E+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 = 13992.89539934 -Hartree energ DENC = -19511.50801152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77068289 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03483411 eigenvalues EBANDS = -2913.87020917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.82735216 eV energy without entropy = -362.86218627 energy(sigma->0) = -362.83896353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7061814E+02 (-0.7037971E+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 = 13992.89539934 -Hartree energ DENC = -19511.50801152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77068289 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03929875 eigenvalues EBANDS = -2984.49281648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44549483 eV energy without entropy = -433.48479358 energy(sigma->0) = -433.45859441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584164E+01 (-0.1581564E+01) number of electron 184.0000032 magnetization augmentation part 8.2854343 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42578E+01 rms(prec ) = 0.44203E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -19511.50801152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77068289 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03948452 eigenvalues EBANDS = -2986.07716637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02965896 eV energy without entropy = -435.06914347 energy(sigma->0) = -435.04282046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4594474E+02 (-0.1479880E+02) number of electron 184.0000027 magnetization augmentation part 6.3913877 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -19940.13803742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.07575226 PAW double counting = 10120.89288686 -9975.39993440 entropy T*S EENTRO = 0.04949959 eigenvalues EBANDS = -2531.70219353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08492171 eV energy without entropy = -389.13442130 energy(sigma->0) = -389.10142157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3462857E+01 (-0.1355979E+01) number of electron 184.0000027 magnetization augmentation part 6.1001245 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20082.90436829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.28091576 PAW double counting = 15009.96844669 -14865.19559129 entropy T*S EENTRO = 0.02752448 eigenvalues EBANDS = -2392.93609667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62206438 eV energy without entropy = -385.64958887 energy(sigma->0) = -385.63123921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1477168E+01 (-0.2098373E+00) number of electron 184.0000028 magnetization augmentation part 6.1954104 magnetization Broyden mixing: rms(total) = 0.43193E+00 rms(broyden)= 0.43185E+00 rms(prec ) = 0.45148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.2682 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20156.27853055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.27657759 PAW double counting = 17232.45648132 -17087.89450977 entropy T*S EENTRO = 0.04150932 eigenvalues EBANDS = -2321.88352876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14489592 eV energy without entropy = -384.18640523 energy(sigma->0) = -384.15873236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5378358E+00 (-0.1708930E+00) number of electron 184.0000027 magnetization augmentation part 6.1675314 magnetization Broyden mixing: rms(total) = 0.14063E+00 rms(broyden)= 0.14047E+00 rms(prec ) = 0.15944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.2841 1.0967 0.9220 0.9220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20238.75184046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46037069 PAW double counting = 18907.01344735 -18762.75866776 entropy T*S EENTRO = 0.02590623 eigenvalues EBANDS = -2242.73338115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60706016 eV energy without entropy = -383.63296639 energy(sigma->0) = -383.61569557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6363698E-01 (-0.4026027E-01) number of electron 184.0000026 magnetization augmentation part 6.1601164 magnetization Broyden mixing: rms(total) = 0.10243E+00 rms(broyden)= 0.10225E+00 rms(prec ) = 0.11920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 2.3092 1.1055 1.0165 0.7738 0.7738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20254.93957710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87627004 PAW double counting = 18967.00393397 -18822.71862838 entropy T*S EENTRO = 0.02954991 eigenvalues EBANDS = -2226.93207655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54342318 eV energy without entropy = -383.57297309 energy(sigma->0) = -383.55327315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3339752E-01 (-0.1683211E-01) number of electron 184.0000027 magnetization augmentation part 6.1553526 magnetization Broyden mixing: rms(total) = 0.91492E-01 rms(broyden)= 0.91334E-01 rms(prec ) = 0.10875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 2.2477 1.3465 1.1080 1.1080 0.9068 0.4212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20264.68698899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10490877 PAW double counting = 18997.60682520 -18853.29756624 entropy T*S EENTRO = 0.04128298 eigenvalues EBANDS = -2217.41559230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51002566 eV energy without entropy = -383.55130864 energy(sigma->0) = -383.52378665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1942459E-01 (-0.2300848E-01) number of electron 184.0000028 magnetization augmentation part 6.1582431 magnetization Broyden mixing: rms(total) = 0.87732E-01 rms(broyden)= 0.87484E-01 rms(prec ) = 0.10079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 2.0600 1.9093 1.0631 1.0631 0.7606 0.7606 0.3575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20280.06523419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34321290 PAW double counting = 18982.65569948 -18838.28775429 entropy T*S EENTRO = 0.04338428 eigenvalues EBANDS = -2202.31701417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49060106 eV energy without entropy = -383.53398535 energy(sigma->0) = -383.50506249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1411182E-01 (-0.1728034E-01) number of electron 184.0000026 magnetization augmentation part 6.1536092 magnetization Broyden mixing: rms(total) = 0.74244E-01 rms(broyden)= 0.73968E-01 rms(prec ) = 0.87128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 2.1131 2.1131 1.0818 1.0818 0.8122 0.8122 0.4209 0.4209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20289.78560753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52120023 PAW double counting = 18973.79649658 -18829.40632838 entropy T*S EENTRO = 0.04510487 eigenvalues EBANDS = -2192.78445995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47648925 eV energy without entropy = -383.52159412 energy(sigma->0) = -383.49152420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1412810E-01 (-0.7023637E-02) number of electron 184.0000027 magnetization augmentation part 6.1524618 magnetization Broyden mixing: rms(total) = 0.41683E-01 rms(broyden)= 0.41515E-01 rms(prec ) = 0.52092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2032 2.5546 2.5546 1.0900 1.0900 0.9580 0.9580 0.8219 0.4010 0.4010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20300.37227332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69418900 PAW double counting = 18967.52941176 -18823.11613499 entropy T*S EENTRO = 0.04349668 eigenvalues EBANDS = -2182.37815521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46236115 eV energy without entropy = -383.50585783 energy(sigma->0) = -383.47686004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2186186E-02 (-0.2065800E-02) number of electron 184.0000027 magnetization augmentation part 6.1501078 magnetization Broyden mixing: rms(total) = 0.37468E-01 rms(broyden)= 0.37309E-01 rms(prec ) = 0.44573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 2.8551 2.6475 1.1216 1.1216 1.0635 0.9282 0.9282 0.4910 0.4431 0.4431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20318.17540137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95087433 PAW double counting = 18945.01724706 -18800.56755882 entropy T*S EENTRO = 0.04413976 eigenvalues EBANDS = -2164.86658085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46017496 eV energy without entropy = -383.50431472 energy(sigma->0) = -383.47488821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3323716E-02 (-0.1863067E-02) number of electron 184.0000027 magnetization augmentation part 6.1494208 magnetization Broyden mixing: rms(total) = 0.21799E-01 rms(broyden)= 0.21724E-01 rms(prec ) = 0.27197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2121 3.3303 2.5249 0.9822 0.9822 1.1427 1.1427 1.0217 0.6694 0.6694 0.4336 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20325.95397625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04233024 PAW double counting = 18931.89899324 -18787.44145696 entropy T*S EENTRO = 0.04470875 eigenvalues EBANDS = -2157.19120264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46349868 eV energy without entropy = -383.50820743 energy(sigma->0) = -383.47840159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6957245E-02 (-0.2715509E-03) number of electron 184.0000027 magnetization augmentation part 6.1484817 magnetization Broyden mixing: rms(total) = 0.16551E-01 rms(broyden)= 0.16525E-01 rms(prec ) = 0.20693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 3.8393 2.4788 1.5736 1.0219 1.0219 1.1497 1.1497 0.8543 0.8543 0.4561 0.4561 0.4681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20332.69864798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10032886 PAW double counting = 18918.81881691 -18774.35515540 entropy T*S EENTRO = 0.04579177 eigenvalues EBANDS = -2150.51869501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47045592 eV energy without entropy = -383.51624769 energy(sigma->0) = -383.48571985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1133461E-01 (-0.3453635E-03) number of electron 184.0000027 magnetization augmentation part 6.1474923 magnetization Broyden mixing: rms(total) = 0.12076E-01 rms(broyden)= 0.12011E-01 rms(prec ) = 0.14715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 4.0362 2.4875 1.7694 1.0505 1.0505 1.1367 1.1367 0.8699 0.7719 0.7719 0.4521 0.4521 0.4599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20340.56184281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15457993 PAW double counting = 18908.84682183 -18764.38203636 entropy T*S EENTRO = 0.04831305 eigenvalues EBANDS = -2142.72473112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48179054 eV energy without entropy = -383.53010358 energy(sigma->0) = -383.49789488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5932142E-02 (-0.2176440E-03) number of electron 184.0000027 magnetization augmentation part 6.1479425 magnetization Broyden mixing: rms(total) = 0.10523E-01 rms(broyden)= 0.10507E-01 rms(prec ) = 0.12837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 4.0383 2.4861 1.7663 1.0500 1.0500 1.1395 1.1395 0.8489 0.7898 0.7898 0.4529 0.4529 0.4621 0.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20343.20343800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15861411 PAW double counting = 18906.34595785 -18761.88048160 entropy T*S EENTRO = 0.05034043 eigenvalues EBANDS = -2140.09582040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48772268 eV energy without entropy = -383.53806311 energy(sigma->0) = -383.50450282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1465458E-02 (-0.6203049E-04) number of electron 184.0000027 magnetization augmentation part 6.1479647 magnetization Broyden mixing: rms(total) = 0.10840E-01 rms(broyden)= 0.10837E-01 rms(prec ) = 0.13105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2145 4.1959 2.5001 1.9169 0.7345 0.7345 0.9957 0.9957 1.0660 1.0660 1.0336 0.8048 0.8048 0.4531 0.4531 0.4631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20343.51579272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15725884 PAW double counting = 18907.75162018 -18763.28638778 entropy T*S EENTRO = 0.05078084 eigenvalues EBANDS = -2139.78377242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48918814 eV energy without entropy = -383.53996897 energy(sigma->0) = -383.50611508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1068197E-02 (-0.1937741E-04) number of electron 184.0000027 magnetization augmentation part 6.1479820 magnetization Broyden mixing: rms(total) = 0.13416E-01 rms(broyden)= 0.13411E-01 rms(prec ) = 0.15840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 4.0461 2.4997 1.7052 1.7052 1.6732 1.1045 1.1045 0.9399 0.9399 0.9019 0.9019 0.7614 0.5752 0.4572 0.4572 0.4848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20344.36138936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16188214 PAW double counting = 18908.01304414 -18763.54743587 entropy T*S EENTRO = 0.05112820 eigenvalues EBANDS = -2138.94459052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49025633 eV energy without entropy = -383.54138453 energy(sigma->0) = -383.50729907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3378476E-02 (-0.1153315E-03) number of electron 184.0000027 magnetization augmentation part 6.1477376 magnetization Broyden mixing: rms(total) = 0.93536E-02 rms(broyden)= 0.93253E-02 rms(prec ) = 0.10497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 4.8108 2.5994 2.3201 1.3436 1.3436 1.3576 1.0226 1.0226 1.0032 1.0032 0.8844 0.8844 0.4703 0.4547 0.4547 0.5965 0.5965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20344.66641258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15777507 PAW double counting = 18916.38256867 -18771.91695080 entropy T*S EENTRO = 0.04995779 eigenvalues EBANDS = -2138.63767790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49363481 eV energy without entropy = -383.54359260 energy(sigma->0) = -383.51028741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4487094E-02 (-0.7536577E-04) number of electron 184.0000027 magnetization augmentation part 6.1479175 magnetization Broyden mixing: rms(total) = 0.87595E-02 rms(broyden)= 0.87524E-02 rms(prec ) = 0.95655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 5.2595 2.7121 2.3417 1.4929 1.4929 1.3325 1.0730 1.0730 1.0503 1.0503 0.8186 0.8186 0.7170 0.7170 0.6324 0.4554 0.4554 0.4732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20347.02863048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16168705 PAW double counting = 18914.00586987 -18769.53933761 entropy T*S EENTRO = 0.04975421 eigenvalues EBANDS = -2136.28456989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49812190 eV energy without entropy = -383.54787612 energy(sigma->0) = -383.51470664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2830576E-03 (-0.3559911E-03) number of electron 184.0000027 magnetization augmentation part 6.1483567 magnetization Broyden mixing: rms(total) = 0.95899E-02 rms(broyden)= 0.95602E-02 rms(prec ) = 0.11040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 6.1267 2.8726 2.3871 1.1684 1.1684 1.4399 1.2206 1.2206 1.1111 1.1111 0.9102 0.9102 0.8035 0.8035 0.6671 0.6671 0.4550 0.4550 0.4714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20347.60039968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16459420 PAW double counting = 18906.07168579 -18761.60428891 entropy T*S EENTRO = 0.05095860 eigenvalues EBANDS = -2135.71805990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49840496 eV energy without entropy = -383.54936356 energy(sigma->0) = -383.51539116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5710627E-02 (-0.2062266E-03) number of electron 184.0000027 magnetization augmentation part 6.1475250 magnetization Broyden mixing: rms(total) = 0.61024E-02 rms(broyden)= 0.60664E-02 rms(prec ) = 0.66075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 6.5305 3.0002 2.4151 1.2146 1.2146 1.4614 1.4614 1.0064 1.0064 0.9611 0.9611 0.9266 0.9266 0.7689 0.7689 0.4551 0.4551 0.4718 0.6697 0.6697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20348.90175139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16490923 PAW double counting = 18915.69494660 -18771.22776752 entropy T*S EENTRO = 0.04977500 eigenvalues EBANDS = -2134.42133244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50411559 eV energy without entropy = -383.55389058 energy(sigma->0) = -383.52070725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1211239E-02 (-0.2713092E-04) number of electron 184.0000027 magnetization augmentation part 6.1474198 magnetization Broyden mixing: rms(total) = 0.36820E-02 rms(broyden)= 0.36804E-02 rms(prec ) = 0.41483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 6.8022 3.2787 2.3604 1.2440 1.2440 1.5485 1.5485 1.3479 1.0659 1.0659 0.7096 0.7096 0.8729 0.8729 0.7902 0.7902 0.7103 0.7103 0.4551 0.4551 0.4717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.22684171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16436212 PAW double counting = 18915.63946225 -18771.17180546 entropy T*S EENTRO = 0.04989600 eigenvalues EBANDS = -2134.09750496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50532683 eV energy without entropy = -383.55522283 energy(sigma->0) = -383.52195883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2201856E-02 (-0.1310267E-04) number of electron 184.0000027 magnetization augmentation part 6.1476334 magnetization Broyden mixing: rms(total) = 0.22650E-02 rms(broyden)= 0.22582E-02 rms(prec ) = 0.25326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 7.2091 3.5605 2.3417 2.3417 1.2453 1.2453 1.1884 1.1884 1.2000 1.2000 0.9955 0.9955 0.9963 0.7701 0.7701 0.7274 0.7274 0.4551 0.4551 0.4718 0.6740 0.6740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.41702595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15822223 PAW double counting = 18916.77795181 -18772.30966515 entropy T*S EENTRO = 0.04999445 eigenvalues EBANDS = -2133.90411101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50752868 eV energy without entropy = -383.55752313 energy(sigma->0) = -383.52419350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1322476E-02 (-0.1098910E-04) number of electron 184.0000027 magnetization augmentation part 6.1477002 magnetization Broyden mixing: rms(total) = 0.26910E-02 rms(broyden)= 0.26854E-02 rms(prec ) = 0.29992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 7.5527 3.7842 2.4382 2.4382 1.2406 1.2406 1.3976 1.3976 1.0268 1.0268 1.1235 1.1235 0.7359 0.7359 0.8638 0.8638 0.8291 0.7112 0.7112 0.4551 0.4551 0.4718 0.6769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.60117009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15619866 PAW double counting = 18916.66884226 -18772.20013230 entropy T*S EENTRO = 0.05020371 eigenvalues EBANDS = -2133.71989833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50885116 eV energy without entropy = -383.55905487 energy(sigma->0) = -383.52558573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6204196E-03 (-0.4006139E-05) number of electron 184.0000027 magnetization augmentation part 6.1475795 magnetization Broyden mixing: rms(total) = 0.15823E-02 rms(broyden)= 0.15745E-02 rms(prec ) = 0.17379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 7.7519 4.1287 2.5354 2.5354 1.2430 1.2430 1.4935 1.4935 1.0996 1.0996 1.1816 0.8119 0.8119 0.9005 0.9005 0.9552 0.9552 0.6755 0.6755 0.4551 0.4551 0.4718 0.6857 0.6857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.66630930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15505173 PAW double counting = 18916.02270989 -18771.55406589 entropy T*S EENTRO = 0.05021283 eigenvalues EBANDS = -2133.65417578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50947158 eV energy without entropy = -383.55968441 energy(sigma->0) = -383.52620919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3633126E-03 (-0.1420035E-05) number of electron 184.0000027 magnetization augmentation part 6.1475475 magnetization Broyden mixing: rms(total) = 0.13219E-02 rms(broyden)= 0.13212E-02 rms(prec ) = 0.14638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4986 8.0170 4.7154 2.5616 2.5616 1.2505 1.2505 1.7766 1.4063 1.1208 1.1208 0.9100 0.9100 1.0494 1.0494 0.9783 0.9783 0.7847 0.7847 0.7023 0.7023 0.7266 0.7266 0.4551 0.4551 0.4718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.70210158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15467693 PAW double counting = 18915.88673626 -18771.41823309 entropy T*S EENTRO = 0.05019342 eigenvalues EBANDS = -2133.61821177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50983489 eV energy without entropy = -383.56002831 energy(sigma->0) = -383.52656603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.3019589E-03 (-0.4651371E-05) number of electron 184.0000027 magnetization augmentation part 6.1475272 magnetization Broyden mixing: rms(total) = 0.92978E-03 rms(broyden)= 0.92291E-03 rms(prec ) = 0.10251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 8.0343 4.8595 2.6053 2.6053 1.2524 1.2524 1.8978 1.2609 1.2609 1.1428 1.1428 1.0807 1.0807 0.9275 0.9275 0.8239 0.8239 0.6893 0.6893 0.8340 0.8340 0.4551 0.4551 0.4718 0.7124 0.7124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.72680707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15410608 PAW double counting = 18916.23159338 -18771.76326454 entropy T*S EENTRO = 0.05003161 eigenvalues EBANDS = -2133.59290124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51013685 eV energy without entropy = -383.56016846 energy(sigma->0) = -383.52681405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.9176716E-04 (-0.1967966E-05) number of electron 184.0000027 magnetization augmentation part 6.1475503 magnetization Broyden mixing: rms(total) = 0.66404E-03 rms(broyden)= 0.66178E-03 rms(prec ) = 0.73281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 8.3606 5.2542 2.6627 2.6627 1.2490 1.2490 1.7336 1.5262 1.5262 1.1461 1.1461 1.1911 1.1911 0.8872 0.8872 0.8553 0.8553 0.8737 0.8737 0.6878 0.6878 0.7313 0.7313 0.4551 0.4551 0.4718 0.7128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.74395529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15438359 PAW double counting = 18916.10220000 -18771.63390250 entropy T*S EENTRO = 0.05013684 eigenvalues EBANDS = -2133.57619619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51022862 eV energy without entropy = -383.56036546 energy(sigma->0) = -383.52694090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1385469E-03 (-0.2170583E-05) number of electron 184.0000027 magnetization augmentation part 6.1475270 magnetization Broyden mixing: rms(total) = 0.71993E-03 rms(broyden)= 0.71730E-03 rms(prec ) = 0.81209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 8.3640 5.4007 2.9102 2.5442 2.0171 1.2494 1.2494 1.4154 1.4154 1.1549 1.1549 1.1207 1.1030 1.1030 0.8907 0.8907 0.8555 0.8555 0.6916 0.6916 0.7929 0.7929 0.7592 0.7592 0.4551 0.4551 0.4718 0.5458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.77890524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15450119 PAW double counting = 18916.26596658 -18771.79775113 entropy T*S EENTRO = 0.05001857 eigenvalues EBANDS = -2133.54130207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51036716 eV energy without entropy = -383.56038573 energy(sigma->0) = -383.52704002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3595967E-04 (-0.2775084E-06) number of electron 184.0000027 magnetization augmentation part 6.1475172 magnetization Broyden mixing: rms(total) = 0.56469E-03 rms(broyden)= 0.56445E-03 rms(prec ) = 0.63463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 8.4452 5.4557 2.9079 2.5324 1.2501 1.2501 1.7954 1.7954 1.3953 1.3953 1.1465 1.1465 1.0125 1.0125 0.8440 0.8440 1.0328 0.8677 0.8677 0.6848 0.6848 0.8295 0.8295 0.7282 0.7282 0.4551 0.4551 0.4718 0.6663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.78443927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15460011 PAW double counting = 18916.14506815 -18771.67686659 entropy T*S EENTRO = 0.05004236 eigenvalues EBANDS = -2133.53591281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51040312 eV energy without entropy = -383.56044548 energy(sigma->0) = -383.52708391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2448547E-04 (-0.1693343E-06) number of electron 184.0000027 magnetization augmentation part 6.1475081 magnetization Broyden mixing: rms(total) = 0.41797E-03 rms(broyden)= 0.41783E-03 rms(prec ) = 0.46599E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 8.4836 5.9196 3.0460 2.5090 1.9561 1.9561 1.2503 1.2503 1.3340 1.3340 1.3555 1.3555 1.0991 1.0991 0.8520 0.8520 0.9388 0.9388 0.8906 0.8906 0.8124 0.8124 0.6901 0.6901 0.7142 0.7142 0.4551 0.4551 0.4718 0.6062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.78981588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15455924 PAW double counting = 18916.11570780 -18771.64746274 entropy T*S EENTRO = 0.05005345 eigenvalues EBANDS = -2133.53057441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51042761 eV energy without entropy = -383.56048106 energy(sigma->0) = -383.52711209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3454120E-04 (-0.1835845E-06) number of electron 184.0000027 magnetization augmentation part 6.1475164 magnetization Broyden mixing: rms(total) = 0.15858E-03 rms(broyden)= 0.15719E-03 rms(prec ) = 0.17023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5613 8.6544 6.1957 3.7290 2.5265 2.5265 1.2500 1.2500 1.5288 1.5288 1.3144 1.3144 1.4028 1.1432 1.1432 0.8638 0.8638 1.0456 0.8357 0.8357 0.9368 0.9368 0.8808 0.8808 0.6877 0.6877 0.7328 0.7328 0.4551 0.4551 0.4718 0.5910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.79903381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15452259 PAW double counting = 18916.04369902 -18771.57543125 entropy T*S EENTRO = 0.05008068 eigenvalues EBANDS = -2133.52140431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51046215 eV energy without entropy = -383.56054283 energy(sigma->0) = -383.52715571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1820182E-04 (-0.3100345E-06) number of electron 184.0000027 magnetization augmentation part 6.1475401 magnetization Broyden mixing: rms(total) = 0.33706E-03 rms(broyden)= 0.33585E-03 rms(prec ) = 0.37666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5703 8.6839 6.3684 3.8275 2.5886 2.5886 1.8339 1.8339 1.2501 1.2501 1.5851 1.1954 1.1954 1.2630 1.1381 1.1381 0.8643 0.8643 0.9080 0.9080 0.8288 0.8288 0.6889 0.6889 0.9144 0.8621 0.4551 0.4551 0.4718 0.7195 0.7195 0.6666 0.6666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.80818158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15455834 PAW double counting = 18915.90880021 -18771.44050255 entropy T*S EENTRO = 0.05011808 eigenvalues EBANDS = -2133.51237779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51048035 eV energy without entropy = -383.56059843 energy(sigma->0) = -383.52718638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9168991E-05 (-0.7692044E-07) number of electron 184.0000027 magnetization augmentation part 6.1475401 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.89539934 -Hartree energ DENC = -20349.80924373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15451084 PAW double counting = 18915.90682451 -18771.43853235 entropy T*S EENTRO = 0.05010649 eigenvalues EBANDS = -2133.51126022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51048952 eV energy without entropy = -383.56059601 energy(sigma->0) = -383.52719168 -------------------------------------------------------------------------------------------------------- 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 -57.5893 2 -57.4306 3 -57.9687 4 -57.6530 5 -57.5683 6 -58.0265 7 -93.0735 8 -93.5258 9 -93.0584 10 -92.7935 11 -92.7788 12 -93.1773 13 -93.5792 14 -93.1362 15 -92.8291 16 -92.7950 17 -79.3749 18 -79.7182 19 -80.4332 20 -80.2489 21 -79.5035 22 -79.8118 23 -80.5046 24 -80.2965 25 -71.9810 26 -72.2321 27 -72.2515 28 -71.9430 29 -72.1582 30 -72.3374 31 -41.7031 32 -41.6095 33 -43.4150 34 -41.2252 35 -41.1818 36 -41.2851 37 -41.7657 38 -41.8009 39 -41.7371 40 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1.1470 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.244 -3.068 0.102 0.203 -0.037 0.015 0.031 -0.006 -3.068 1.327 -0.077 -0.160 0.036 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 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 5045.09571 3705.82003 5241.96678 607.12577 -453.97526 1367.84685 Hartree 7036.30839 5836.23865 7477.25435 508.35519 -381.13232 1322.13994 E(xc) -723.80164 -724.04194 -723.85149 0.27874 -0.29722 -0.10210 Local -14073.14093-11531.18168-14686.20930 -1107.49307 813.46571 -2691.82601 n-local -65.29765 -63.00051 -64.62407 -0.00489 -0.29111 -1.20600 augment 10.96635 10.21155 10.07107 -0.36669 1.46584 -0.06069 Kinetic 2745.88613 2742.06986 2721.36986 -7.72712 20.70626 3.26752 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2208972 -11.1212879 -11.2600541 0.1679265 -0.0580970 0.0594949 in kB -1.9975408 -1.9798084 -2.0045115 0.0298942 -0.0103424 0.0105913 external PRESSURE = -1.9939536 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 6.15278 10.57391 4.64774 -0.003754 0.004594 0.000797 7.71175 7.97065 3.91483 -0.005804 0.011466 0.001328 3.80580 9.14985 3.16647 -0.004360 -0.002706 -0.001533 19.65311 12.74217 7.54284 -0.000023 -0.011078 -0.010262 16.75534 11.58824 7.55926 0.001474 -0.005765 0.023667 18.15484 15.48393 7.54056 0.003602 0.010128 0.003196 7.77102 9.83461 4.01999 -0.018211 0.003489 0.007423 4.75160 10.74441 3.43319 -0.007586 0.000496 -0.004399 10.51434 10.81816 5.16098 0.005194 0.019340 0.001418 13.19014 9.52952 5.17301 -0.004582 -0.004149 -0.011203 10.94514 8.47629 7.02750 0.014136 -0.001910 0.006010 18.46834 11.46536 6.82382 0.003725 -0.006136 0.006799 19.58209 14.47491 6.86984 0.015938 0.007182 0.015802 19.37769 8.41302 6.76950 -0.003051 0.001533 0.006778 17.43097 6.38515 5.71362 0.004804 0.000870 0.001509 17.27794 7.30325 8.63896 0.019059 -0.002180 -0.005751 8.14973 10.49887 2.55388 -0.008926 -0.011590 -0.000532 8.96934 10.23994 5.08526 0.017226 -0.002045 -0.001437 5.48671 11.26026 2.01863 -0.005864 -0.003278 -0.004056 3.69124 11.96777 3.83563 -0.001378 -0.003613 0.008261 18.40036 11.63093 5.17914 -0.012154 -0.004012 0.004556 19.05891 9.97018 7.18790 0.007526 0.004833 -0.001385 19.45246 14.26025 5.21305 -0.000738 -0.005650 -0.009301 21.01147 15.30204 7.10497 -0.016194 0.000995 -0.005931 11.55671 9.56001 5.78550 0.007574 0.005786 -0.003833 10.07174 9.23295 8.30859 0.001080 -0.003401 0.002891 13.84931 11.12418 5.26579 -0.007037 -0.022012 -0.016489 18.01764 7.36913 7.04135 0.000232 0.001258 0.002633 18.33389 7.67830 9.94311 -0.005244 0.003418 -0.000118 18.48244 5.13128 5.15473 -0.006360 -0.007692 0.002850 5.80423 10.00205 5.52534 0.002899 0.000539 -0.009260 6.38721 11.59068 5.01077 0.006406 0.000404 -0.006791 7.38227 10.89860 2.09277 0.005699 0.001485 -0.004884 7.55709 7.51196 4.90314 0.000214 -0.005056 -0.007866 8.66354 7.59120 3.51287 -0.000229 -0.008627 0.004610 6.90848 7.62872 3.24414 0.002541 0.002231 0.005754 3.01014 9.27308 2.41574 -0.000213 0.005075 -0.001619 3.33982 8.79455 4.09904 -0.003331 0.001741 0.002570 4.47804 8.35388 2.81208 0.000768 -0.002072 -0.000312 4.93239 11.72250 1.37002 -0.001315 -0.001992 0.006030 2.83994 11.72022 4.22724 0.004325 -0.001792 0.000865 11.00627 11.21792 3.81197 -0.003705 -0.001766 0.015080 10.48038 11.99586 6.07733 0.001095 -0.011383 -0.009185 13.91046 8.48093 5.96225 -0.004328 0.003681 -0.007331 13.25316 9.18301 3.72074 -0.000961 -0.000860 0.008798 10.00057 7.49289 6.42362 0.003969 0.003472 -0.000640 12.12915 7.79159 7.61725 0.000253 -0.001469 -0.003248 9.12304 9.56215 8.14459 -0.003514 0.001141 0.000425 10.55245 9.84024 8.96907 -0.011266 -0.001549 -0.007244 14.53507 11.42248 4.57489 -0.004721 -0.000774 0.016309 14.02382 11.56669 6.16524 0.001429 0.006444 -0.013134 19.52893 12.77298 8.63898 0.003660 0.000565 0.001162 20.67493 12.36568 7.35595 -0.001147 0.010833 0.000238 18.76935 12.47819 4.85208 0.002704 0.006994 -0.005033 16.76075 11.38875 8.64145 -0.005165 0.006532 0.002579 16.09293 10.84934 7.08260 0.017228 -0.000046 0.009208 16.32271 12.58773 7.39699 -0.001536 0.000060 0.002233 18.13246 16.49270 7.09998 -0.001475 -0.001343 -0.001863 18.21678 15.59442 8.63452 -0.001632 0.001682 0.004859 17.19299 15.00057 7.31255 -0.002579 0.002833 0.001097 19.69402 15.00776 4.64376 0.003093 0.003202 -0.004909 21.02135 16.00304 7.77422 -0.000461 0.000581 -0.001987 19.72410 8.31170 5.31856 0.000008 0.001142 -0.002748 20.55303 8.00531 7.59130 0.005818 -0.000344 0.005430 16.17784 5.74448 6.20700 0.004885 0.006917 -0.004618 17.18625 7.24218 4.51999 -0.000777 0.001066 -0.001756 16.16236 8.29108 8.73156 -0.006998 -0.001566 0.002950 16.76135 5.91524 8.81445 0.002920 -0.010956 -0.000466 18.53140 8.65010 10.16753 -0.001282 -0.000029 -0.003985 19.14424 7.09609 10.13944 0.006391 -0.000703 0.004123 19.22105 5.35225 4.49102 -0.002037 0.002320 -0.007336 18.76914 4.37571 5.77348 -0.007938 0.003214 -0.007793 ----------------------------------------------------------------------------------- total drift: -0.012935 -0.019059 0.023728 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5104895201 eV energy without entropy= -383.5605960132 energy(sigma->0) = -383.52719168 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.217 30 0.964 2.232 0.014 3.210 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 0.164 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 0.151 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 0.152 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 0.161 0.004 0.000 0.165 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 0.155 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 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 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 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 721.047 User time (sec): 633.367 System time (sec): 87.679 Elapsed time (sec): 722.071 Maximum memory used (kb): 1317248. Average memory used (kb): N/A Minor page faults: 412750 Major page faults: 0 Voluntary context switches: 13639