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 04:12:01 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.356 0.440 0.559- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.337 0.525 0.524- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.422 0.562 0.410- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.231 0.528 0.558- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.212 0.382 0.518- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.588 0.579 0.387- 22 1.63 21 1.67 5 1.87 4 1.88 13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.582 0.454 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.551 0.320 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.649 0.351 0.315- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.350 0.582 0.600- 33 0.98 7 1.65 18 0.282 0.523 0.517- 9 1.63 7 1.66 19 0.435 0.597 0.508- 40 0.97 8 1.68 20 0.435 0.613 0.327- 41 0.98 8 1.66 21 0.537 0.615 0.381- 54 0.99 12 1.67 22 0.588 0.514 0.320- 12 1.63 14 1.64 23 0.570 0.744 0.374- 61 0.97 13 1.68 24 0.653 0.779 0.316- 62 0.97 13 1.66 25 0.212 0.450 0.593- 9 1.75 10 1.75 11 1.76 26 0.206 0.403 0.407- 49 1.02 48 1.02 11 1.72 27 0.139 0.480 0.720- 51 1.02 50 1.02 10 1.73 28 0.595 0.376 0.290- 14 1.73 15 1.76 16 1.76 29 0.690 0.397 0.264- 69 1.01 70 1.02 16 1.72 30 0.527 0.276 0.226- 71 1.02 72 1.02 15 1.72 31 0.350 0.516 0.361- 1 1.10 32 0.345 0.600 0.397- 1 1.10 33 0.380 0.600 0.591- 17 0.98 34 0.347 0.401 0.510- 2 1.10 35 0.340 0.426 0.623- 2 1.10 36 0.392 0.438 0.569- 2 1.10 37 0.489 0.491 0.392- 3 1.10 38 0.443 0.457 0.332- 3 1.10 39 0.447 0.446 0.449- 3 1.10 40 0.465 0.611 0.515- 19 0.97 41 0.467 0.616 0.315- 20 0.98 42 0.230 0.572 0.639- 9 1.50 43 0.202 0.556 0.487- 9 1.49 44 0.183 0.368 0.714- 10 1.49 45 0.221 0.470 0.766- 10 1.49 46 0.255 0.345 0.523- 11 1.49 47 0.175 0.337 0.544- 11 1.49 48 0.233 0.418 0.371- 26 1.02 49 0.178 0.427 0.385- 26 1.02 50 0.138 0.530 0.735- 27 1.02 51 0.111 0.466 0.687- 27 1.02 52 0.664 0.623 0.368- 4 1.10 53 0.630 0.642 0.276- 4 1.11 54 0.540 0.664 0.377- 21 0.99 55 0.631 0.520 0.505- 5 1.10 56 0.572 0.511 0.522- 5 1.10 57 0.599 0.587 0.551- 5 1.10 58 0.638 0.799 0.521- 6 1.10 59 0.679 0.735 0.512- 6 1.10 60 0.624 0.716 0.551- 6 1.10 61 0.560 0.790 0.371- 23 0.97 62 0.671 0.815 0.341- 24 0.97 63 0.534 0.452 0.218- 14 1.49 64 0.611 0.470 0.169- 14 1.49 65 0.571 0.269 0.374- 15 1.49 66 0.514 0.357 0.356- 15 1.49 67 0.658 0.357 0.412- 16 1.49 68 0.653 0.279 0.287- 16 1.49 69 0.704 0.438 0.294- 29 1.01 70 0.693 0.400 0.196- 29 1.02 71 0.505 0.299 0.185- 30 1.02 72 0.545 0.241 0.192- 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) 0.360099080 0.551354370 0.413671730 0.355576010 0.439557980 0.559027030 0.452864290 0.481721010 0.394941550 0.630717700 0.641147100 0.349311470 0.598523020 0.546831570 0.501591320 0.643317070 0.746688360 0.502963040 0.336827550 0.524832150 0.524377620 0.421723610 0.562065830 0.409553420 0.231469510 0.527761150 0.558380620 0.189409940 0.441240680 0.700300170 0.212167960 0.381925620 0.517652110 0.587569970 0.578686370 0.386594670 0.625076170 0.729647780 0.385824270 0.582060560 0.453832240 0.246471590 0.551027610 0.319528180 0.313100810 0.649223680 0.350631450 0.314900110 0.349870900 0.581543390 0.600235130 0.281609380 0.523066510 0.517060910 0.434682320 0.596935640 0.508461630 0.434911250 0.613424720 0.326503650 0.537413690 0.614807860 0.381022100 0.588145230 0.514339210 0.319502910 0.570220540 0.744474660 0.374488760 0.652773850 0.779084560 0.315914450 0.211754430 0.449622950 0.592751290 0.206116450 0.403263010 0.407253820 0.138905420 0.480203470 0.720491270 0.594505060 0.375775300 0.289618520 0.690131980 0.396882610 0.263779140 0.527072800 0.276310910 0.226111290 0.350131380 0.515599630 0.361341670 0.344526490 0.599723030 0.396604550 0.379804700 0.599850570 0.590806710 0.346896120 0.400996010 0.509650210 0.339834900 0.425712170 0.622713300 0.391939710 0.438292190 0.569114400 0.488954770 0.491238320 0.391959810 0.443303230 0.457443700 0.331925830 0.446599090 0.446233540 0.449475710 0.465455820 0.611498230 0.514518960 0.466948630 0.615629020 0.315377620 0.229773820 0.571987270 0.638664900 0.202480210 0.555822360 0.486831760 0.182723380 0.368180920 0.714493070 0.220904380 0.470494870 0.766295770 0.255396270 0.345272170 0.523453110 0.174506060 0.337460210 0.544302850 0.233161450 0.417837870 0.371277820 0.178160180 0.426680150 0.385056200 0.138114610 0.529835900 0.735383350 0.110879560 0.466390590 0.687005590 0.664114280 0.622789750 0.368050190 0.629937580 0.641971960 0.275664610 0.539950980 0.663867020 0.376567070 0.630637450 0.520269750 0.504521010 0.572412830 0.511350850 0.522047100 0.599427670 0.587455450 0.551058430 0.638075060 0.799464560 0.521163890 0.678909480 0.735259260 0.512303210 0.624337540 0.716151520 0.550752630 0.559768560 0.790314190 0.371475760 0.670750880 0.814687850 0.341004270 0.534401540 0.451726820 0.217631280 0.611284480 0.469997100 0.169100550 0.570909300 0.268720860 0.374308140 0.514121710 0.357245180 0.356403770 0.658428580 0.356685470 0.412472890 0.653060210 0.279157500 0.286848400 0.703600290 0.437503460 0.294085850 0.693210900 0.399683390 0.196455580 0.504777120 0.299424590 0.185301880 0.544544110 0.240844370 0.192225540 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) 0.36009908 0.55135437 0.41367173 0.35557601 0.43955798 0.55902703 0.45286429 0.48172101 0.39494155 0.63071770 0.64114710 0.34931147 0.59852302 0.54683157 0.50159132 0.64331707 0.74668836 0.50296304 0.33682755 0.52483215 0.52437762 0.42172361 0.56206583 0.40955342 0.23146951 0.52776115 0.55838062 0.18940994 0.44124068 0.70030017 0.21216796 0.38192562 0.51765211 0.58756997 0.57868637 0.38659467 0.62507617 0.72964778 0.38582427 0.58206056 0.45383224 0.24647159 0.55102761 0.31952818 0.31310081 0.64922368 0.35063145 0.31490011 0.34987090 0.58154339 0.60023513 0.28160938 0.52306651 0.51706091 0.43468232 0.59693564 0.50846163 0.43491125 0.61342472 0.32650365 0.53741369 0.61480786 0.38102210 0.58814523 0.51433921 0.31950291 0.57022054 0.74447466 0.37448876 0.65277385 0.77908456 0.31591445 0.21175443 0.44962295 0.59275129 0.20611645 0.40326301 0.40725382 0.13890542 0.48020347 0.72049127 0.59450506 0.37577530 0.28961852 0.69013198 0.39688261 0.26377914 0.52707280 0.27631091 0.22611129 0.35013138 0.51559963 0.36134167 0.34452649 0.59972303 0.39660455 0.37980470 0.59985057 0.59080671 0.34689612 0.40099601 0.50965021 0.33983490 0.42571217 0.62271330 0.39193971 0.43829219 0.56911440 0.48895477 0.49123832 0.39195981 0.44330323 0.45744370 0.33192583 0.44659909 0.44623354 0.44947571 0.46545582 0.61149823 0.51451896 0.46694863 0.61562902 0.31537762 0.22977382 0.57198727 0.63866490 0.20248021 0.55582236 0.48683176 0.18272338 0.36818092 0.71449307 0.22090438 0.47049487 0.76629577 0.25539627 0.34527217 0.52345311 0.17450606 0.33746021 0.54430285 0.23316145 0.41783787 0.37127782 0.17816018 0.42668015 0.38505620 0.13811461 0.52983590 0.73538335 0.11087956 0.46639059 0.68700559 0.66411428 0.62278975 0.36805019 0.62993758 0.64197196 0.27566461 0.53995098 0.66386702 0.37656707 0.63063745 0.52026975 0.50452101 0.57241283 0.51135085 0.52204710 0.59942767 0.58745545 0.55105843 0.63807506 0.79946456 0.52116389 0.67890948 0.73525926 0.51230321 0.62433754 0.71615152 0.55075263 0.55976856 0.79031419 0.37147576 0.67075088 0.81468785 0.34100427 0.53440154 0.45172682 0.21763128 0.61128448 0.46999710 0.16910055 0.57090930 0.26872086 0.37430814 0.51412171 0.35724518 0.35640377 0.65842858 0.35668547 0.41247289 0.65306021 0.27915750 0.28684840 0.70360029 0.43750346 0.29408585 0.69321090 0.39968339 0.19645558 0.50477712 0.29942459 0.18530188 0.54454411 0.24084437 0.19222554 position of ions in cartesian coordinates (Angst): 10.80297240 11.02708740 6.20507595 10.66728030 8.79115960 8.38540545 13.58592870 9.63442020 5.92412325 18.92153100 12.82294200 5.23967205 17.95569060 10.93663140 7.52386980 19.29951210 14.93376720 7.54444560 10.10482650 10.49664300 7.86566430 12.65170830 11.24131660 6.14330130 6.94408530 10.55522300 8.37570930 5.68229820 8.82481360 10.50450255 6.36503880 7.63851240 7.76478165 17.62709910 11.57372740 5.79892005 18.75228510 14.59295560 5.78736405 17.46181680 9.07664480 3.69707385 16.53082830 6.39056360 4.69651215 19.47671040 7.01262900 4.72350165 10.49612700 11.63086780 9.00352695 8.44828140 10.46133020 7.75591365 13.04046960 11.93871280 7.62692445 13.04733750 12.26849440 4.89755475 16.12241070 12.29615720 5.71533150 17.64435690 10.28678420 4.79254365 17.10661620 14.88949320 5.61733140 19.58321550 15.58169120 4.73871675 6.35263290 8.99245900 8.89126935 6.18349350 8.06526020 6.10880730 4.16716260 9.60406940 10.80736905 17.83515180 7.51550600 4.34427780 20.70395940 7.93765220 3.95668710 15.81218400 5.52621820 3.39166935 10.50394140 10.31199260 5.42012505 10.33579470 11.99446060 5.94906825 11.39414100 11.99701140 8.86210065 10.40688360 8.01992020 7.64475315 10.19504700 8.51424340 9.34069950 11.75819130 8.76584380 8.53671600 14.66864310 9.82476640 5.87939715 13.29909690 9.14887400 4.97888745 13.39797270 8.92467080 6.74213565 13.96367460 12.22996460 7.71778440 14.00845890 12.31258040 4.73066430 6.89321460 11.43974540 9.57997350 6.07440630 11.11644720 7.30247640 5.48170140 7.36361840 10.71739605 6.62713140 9.40989740 11.49443655 7.66188810 6.90544340 7.85179665 5.23518180 6.74920420 8.16454275 6.99484350 8.35675740 5.56916730 5.34480540 8.53360300 5.77584300 4.14343830 10.59671800 11.03075025 3.32638680 9.32781180 10.30508385 19.92342840 12.45579500 5.52075285 18.89812740 12.83943920 4.13496915 16.19852940 13.27734040 5.64850605 18.91912350 10.40539500 7.56781515 17.17238490 10.22701700 7.83070650 17.98283010 11.74910900 8.26587645 19.14225180 15.98929120 7.81745835 20.36728440 14.70518520 7.68454815 18.73012620 14.32303040 8.26128945 16.79305680 15.80628380 5.57213640 20.12252640 16.29375700 5.11506405 16.03204620 9.03453640 3.26446920 18.33853440 9.39994200 2.53650825 17.12727900 5.37441720 5.61462210 15.42365130 7.14490360 5.34605655 19.75285740 7.13370940 6.18709335 19.59180630 5.58315000 4.30272600 21.10800870 8.75006920 4.41128775 20.79632700 7.99366780 2.94683370 15.14331360 5.98849180 2.77952820 16.33632330 4.81688740 2.88338310 -------------------------------------------------------------------------------------------------------- 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 1508456. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 4256 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1509923E+04 (-0.4352097E+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 = 15596.67071448 -Hartree energ DENC = -21114.85002981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85826355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00317646 eigenvalues EBANDS = -1041.60285553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.92286842 eV energy without entropy = 1509.92604488 energy(sigma->0) = 1509.92392724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255604E+04 (-0.1178571E+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 = 15596.67071448 -Hartree energ DENC = -21114.85002981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85826355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03353456 eigenvalues EBANDS = -2297.24379489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.31864007 eV energy without entropy = 254.28510551 energy(sigma->0) = 254.30746189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087317E+03 (-0.6046557E+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 = 15596.67071448 -Hartree energ DENC = -21114.85002981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85826355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01949231 eigenvalues EBANDS = -2905.96147572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.41308301 eV energy without entropy = -354.43257532 energy(sigma->0) = -354.41958044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7878152E+02 (-0.7845351E+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 = 15596.67071448 -Hartree energ DENC = -21114.85002981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85826355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03379547 eigenvalues EBANDS = -2984.75729444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.19459857 eV energy without entropy = -433.22839404 energy(sigma->0) = -433.20586373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1861563E+01 (-0.1858444E+01) number of electron 183.9999942 magnetization augmentation part 8.2871994 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42577E+01 rms(prec ) = 0.44197E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21114.85002981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85826355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03402831 eigenvalues EBANDS = -2986.61908982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05616110 eV energy without entropy = -435.09018942 energy(sigma->0) = -435.06750387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4585459E+02 (-0.1488925E+02) number of electron 183.9999957 magnetization augmentation part 6.4042542 magnetization Broyden mixing: rms(total) = 0.20811E+01 rms(broyden)= 0.20804E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 1.1520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21540.73062699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.16689737 PAW double counting = 10127.90598285 -9982.41167707 entropy T*S EENTRO = 0.04156877 eigenvalues EBANDS = -2535.08613205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20156705 eV energy without entropy = -389.24313582 energy(sigma->0) = -389.21542331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3454058E+01 (-0.1253132E+01) number of electron 183.9999958 magnetization augmentation part 6.1086308 magnetization Broyden mixing: rms(total) = 0.10377E+01 rms(broyden)= 0.10374E+01 rms(prec ) = 0.10626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 1.2901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21680.93112296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.37794510 PAW double counting = 15050.07864008 -14905.31823469 entropy T*S EENTRO = 0.04811683 eigenvalues EBANDS = -2398.91527322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74750879 eV energy without entropy = -385.79562561 energy(sigma->0) = -385.76354773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1409074E+01 (-0.2505709E+00) number of electron 183.9999958 magnetization augmentation part 6.2048824 magnetization Broyden mixing: rms(total) = 0.42405E+00 rms(broyden)= 0.42400E+00 rms(prec ) = 0.44264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 2.2882 1.0777 1.0777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21751.44760907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32920077 PAW double counting = 17259.45261232 -17114.91059252 entropy T*S EENTRO = 0.02496786 eigenvalues EBANDS = -2330.69943384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33843442 eV energy without entropy = -384.36340227 energy(sigma->0) = -384.34675704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5655778E+00 (-0.7112400E-01) number of electron 183.9999959 magnetization augmentation part 6.1765155 magnetization Broyden mixing: rms(total) = 0.10375E+00 rms(broyden)= 0.10358E+00 rms(prec ) = 0.12310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 2.3095 1.1066 0.9908 0.9908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21834.20846516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57387782 PAW double counting = 18949.89361386 -18805.66028637 entropy T*S EENTRO = 0.03122566 eigenvalues EBANDS = -2251.31524246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77285658 eV energy without entropy = -383.80408224 energy(sigma->0) = -383.78326513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.4251989E-01 (-0.2847315E-01) number of electron 183.9999959 magnetization augmentation part 6.1644668 magnetization Broyden mixing: rms(total) = 0.73138E-01 rms(broyden)= 0.73026E-01 rms(prec ) = 0.89718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 2.2614 1.4013 1.0253 1.0253 0.6712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21852.34341091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06113685 PAW double counting = 19013.76037785 -18869.49335811 entropy T*S EENTRO = 0.02581230 eigenvalues EBANDS = -2233.65331473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73033669 eV energy without entropy = -383.75614899 energy(sigma->0) = -383.73894079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2701458E-01 (-0.1804106E-02) number of electron 183.9999959 magnetization augmentation part 6.1641378 magnetization Broyden mixing: rms(total) = 0.57114E-01 rms(broyden)= 0.57066E-01 rms(prec ) = 0.72535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 2.0251 2.0251 1.0561 1.0561 0.9168 0.9168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21865.28210520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27871715 PAW double counting = 19003.42996857 -18859.10762514 entropy T*S EENTRO = 0.03216934 eigenvalues EBANDS = -2220.96686689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70332211 eV energy without entropy = -383.73549145 energy(sigma->0) = -383.71404522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) : 0.1492152E-01 (-0.1788830E-01) number of electron 183.9999959 magnetization augmentation part 6.1614566 magnetization Broyden mixing: rms(total) = 0.90154E-01 rms(broyden)= 0.89833E-01 rms(prec ) = 0.10129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 2.4261 2.4261 1.1207 1.1207 0.9450 0.5739 0.5739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21886.00762772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64801690 PAW double counting = 18987.63733819 -18843.26126357 entropy T*S EENTRO = 0.03421521 eigenvalues EBANDS = -2200.65149967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68840059 eV energy without entropy = -383.72261580 energy(sigma->0) = -383.69980566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2067448E-01 (-0.8518230E-02) number of electron 183.9999959 magnetization augmentation part 6.1621094 magnetization Broyden mixing: rms(total) = 0.27426E-01 rms(broyden)= 0.27033E-01 rms(prec ) = 0.36883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 2.6047 2.6047 1.0931 1.0931 0.8357 0.8357 0.5904 0.5904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21898.30001569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84094692 PAW double counting = 18978.89523827 -18834.48058144 entropy T*S EENTRO = 0.03571068 eigenvalues EBANDS = -2188.57144492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66772611 eV energy without entropy = -383.70343679 energy(sigma->0) = -383.67962967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1537332E-02 (-0.1134406E-02) number of electron 183.9999960 magnetization augmentation part 6.1600383 magnetization Broyden mixing: rms(total) = 0.23869E-01 rms(broyden)= 0.23764E-01 rms(prec ) = 0.32486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 2.7546 2.7546 1.0780 1.0780 1.0945 1.0945 0.7357 0.5391 0.5391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21907.25456172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96698386 PAW double counting = 18967.69103078 -18823.26333204 entropy T*S EENTRO = 0.03980598 eigenvalues EBANDS = -2179.76161037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66926344 eV energy without entropy = -383.70906943 energy(sigma->0) = -383.68253210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.5133869E-02 (-0.1854687E-02) number of electron 183.9999959 magnetization augmentation part 6.1577412 magnetization Broyden mixing: rms(total) = 0.37429E-01 rms(broyden)= 0.37338E-01 rms(prec ) = 0.42842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2402 3.2336 2.5319 1.1975 1.1163 1.1163 0.8212 0.8212 0.5913 0.5913 0.3816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21915.09007585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04619839 PAW double counting = 18953.72660384 -18809.29028843 entropy T*S EENTRO = 0.03815517 eigenvalues EBANDS = -2172.01741050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67439731 eV energy without entropy = -383.71255248 energy(sigma->0) = -383.68711570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2568991E-02 (-0.7051258E-03) number of electron 183.9999960 magnetization augmentation part 6.1575052 magnetization Broyden mixing: rms(total) = 0.17064E-01 rms(broyden)= 0.17001E-01 rms(prec ) = 0.21500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 3.5315 2.5050 1.4656 1.1166 1.1166 0.7733 0.7733 0.7832 0.5604 0.5604 0.4291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21921.08262391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12170246 PAW double counting = 18950.76451921 -18806.32408947 entropy T*S EENTRO = 0.03856648 eigenvalues EBANDS = -2166.10746115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67696630 eV energy without entropy = -383.71553279 energy(sigma->0) = -383.68982180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.8522424E-02 (-0.3024089E-03) number of electron 183.9999959 magnetization augmentation part 6.1574790 magnetization Broyden mixing: rms(total) = 0.13527E-01 rms(broyden)= 0.13518E-01 rms(prec ) = 0.16952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 4.0435 2.5617 2.1447 1.2408 1.0710 1.0710 0.8853 0.8853 0.7179 0.5633 0.5633 0.3657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21926.94271804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16179005 PAW double counting = 18942.18807603 -18797.74480806 entropy T*S EENTRO = 0.03872374 eigenvalues EBANDS = -2160.29897252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68548873 eV energy without entropy = -383.72421247 energy(sigma->0) = -383.69839664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1241698E-01 (-0.2649753E-03) number of electron 183.9999959 magnetization augmentation part 6.1573696 magnetization Broyden mixing: rms(total) = 0.71784E-02 rms(broyden)= 0.71679E-02 rms(prec ) = 0.91672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 4.6905 2.5244 2.2774 1.4567 1.0743 1.0743 0.9243 0.9243 0.8628 0.6904 0.5685 0.5685 0.3708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21933.64626064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19437747 PAW double counting = 18935.19450660 -18790.75086343 entropy T*S EENTRO = 0.03931358 eigenvalues EBANDS = -2153.64139936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69790571 eV energy without entropy = -383.73721929 energy(sigma->0) = -383.71101024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7750598E-02 (-0.1555539E-03) number of electron 183.9999960 magnetization augmentation part 6.1576422 magnetization Broyden mixing: rms(total) = 0.99853E-02 rms(broyden)= 0.99709E-02 rms(prec ) = 0.11209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 5.2265 2.4826 2.4826 1.6322 1.1382 1.1382 0.9309 0.9309 0.8503 0.8503 0.7026 0.5673 0.5673 0.3681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21936.70401544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20039751 PAW double counting = 18933.88141131 -18789.43573265 entropy T*S EENTRO = 0.03993739 eigenvalues EBANDS = -2150.60007450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70565631 eV energy without entropy = -383.74559370 energy(sigma->0) = -383.71896877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6140385E-02 (-0.6666241E-04) number of electron 183.9999960 magnetization augmentation part 6.1572858 magnetization Broyden mixing: rms(total) = 0.50897E-02 rms(broyden)= 0.50839E-02 rms(prec ) = 0.59121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 6.2477 2.8418 2.4686 1.9552 1.1942 1.1942 0.9907 0.9144 0.9144 0.8909 0.8909 0.6797 0.5638 0.5638 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21938.37805269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20050717 PAW double counting = 18937.20568503 -18792.75962641 entropy T*S EENTRO = 0.03992745 eigenvalues EBANDS = -2148.93265732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71179669 eV energy without entropy = -383.75172414 energy(sigma->0) = -383.72510584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4678528E-02 (-0.3514530E-04) number of electron 183.9999960 magnetization augmentation part 6.1574018 magnetization Broyden mixing: rms(total) = 0.27003E-02 rms(broyden)= 0.26781E-02 rms(prec ) = 0.32247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5307 6.8190 3.0187 2.4338 1.8969 1.0847 1.0847 1.2391 1.1220 1.1220 0.8680 0.8680 0.5642 0.5642 0.7612 0.6753 0.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21939.53918855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19767183 PAW double counting = 18939.62067953 -18795.17325774 entropy T*S EENTRO = 0.04005081 eigenvalues EBANDS = -2147.77485118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71647522 eV energy without entropy = -383.75652603 energy(sigma->0) = -383.72982549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2379130E-02 (-0.1151721E-04) number of electron 183.9999960 magnetization augmentation part 6.1573109 magnetization Broyden mixing: rms(total) = 0.19528E-02 rms(broyden)= 0.19467E-02 rms(prec ) = 0.23228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5559 7.1475 3.2114 2.3619 1.9374 1.9374 1.2348 1.0875 1.0875 0.8809 0.8809 0.8466 0.8466 0.8078 0.5644 0.5644 0.6843 0.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21939.99310007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19634505 PAW double counting = 18940.48985737 -18796.04211309 entropy T*S EENTRO = 0.03994988 eigenvalues EBANDS = -2147.32221357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71885435 eV energy without entropy = -383.75880423 energy(sigma->0) = -383.73217098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2144330E-02 (-0.7824207E-05) number of electron 183.9999960 magnetization augmentation part 6.1571825 magnetization Broyden mixing: rms(total) = 0.22811E-02 rms(broyden)= 0.22765E-02 rms(prec ) = 0.26049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6279 7.6695 3.8020 2.3112 2.3112 2.0822 1.2877 1.0756 1.0756 0.9889 0.9889 0.9024 0.9024 0.8653 0.8653 0.5643 0.5643 0.6763 0.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.21534224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19327793 PAW double counting = 18941.36915270 -18796.92131088 entropy T*S EENTRO = 0.03982592 eigenvalues EBANDS = -2147.09902220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72099868 eV energy without entropy = -383.76082460 energy(sigma->0) = -383.73427399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1723238E-02 (-0.1159569E-04) number of electron 183.9999960 magnetization augmentation part 6.1570996 magnetization Broyden mixing: rms(total) = 0.91692E-03 rms(broyden)= 0.91103E-03 rms(prec ) = 0.10450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6276 7.8114 4.2445 2.3986 2.3986 1.6216 1.6216 1.1448 1.1448 1.0635 1.0635 0.8906 0.8906 0.8538 0.8538 0.5642 0.5642 0.7129 0.7129 0.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.31553941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18929991 PAW double counting = 18942.39568729 -18797.94780443 entropy T*S EENTRO = 0.03996498 eigenvalues EBANDS = -2146.99675033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72272192 eV energy without entropy = -383.76268690 energy(sigma->0) = -383.73604358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.4623425E-03 (-0.2077272E-05) number of electron 183.9999960 magnetization augmentation part 6.1570581 magnetization Broyden mixing: rms(total) = 0.11257E-02 rms(broyden)= 0.11253E-02 rms(prec ) = 0.12413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6472 8.0871 4.5836 2.5982 2.5982 1.6078 1.6078 1.2013 1.1396 1.1396 0.9483 0.9483 0.8907 0.8907 0.5643 0.5643 0.8409 0.8409 0.8339 0.6888 0.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.32605699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18827594 PAW double counting = 18942.40582075 -18797.95812123 entropy T*S EENTRO = 0.03998017 eigenvalues EBANDS = -2146.98550298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72318426 eV energy without entropy = -383.76316443 energy(sigma->0) = -383.73651099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2721078E-03 (-0.1671557E-05) number of electron 183.9999960 magnetization augmentation part 6.1570864 magnetization Broyden mixing: rms(total) = 0.47145E-03 rms(broyden)= 0.46791E-03 rms(prec ) = 0.53975E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6645 8.1608 4.9347 2.6030 2.6030 1.7733 1.7733 1.2821 1.1513 1.1513 1.0957 1.0957 0.8870 0.8870 0.8824 0.8824 0.5642 0.5642 0.8572 0.7182 0.7182 0.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.33765217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18755263 PAW double counting = 18941.92963391 -18797.48173569 entropy T*S EENTRO = 0.04001794 eigenvalues EBANDS = -2146.97369307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72345637 eV energy without entropy = -383.76347431 energy(sigma->0) = -383.73679569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1782071E-03 (-0.1077714E-05) number of electron 183.9999960 magnetization augmentation part 6.1571221 magnetization Broyden mixing: rms(total) = 0.40030E-03 rms(broyden)= 0.39887E-03 rms(prec ) = 0.45559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6878 8.3206 5.1433 2.6552 2.6552 2.1358 2.1358 1.2014 1.2014 1.2034 1.0869 1.0869 0.9062 0.9062 0.9175 0.9175 0.5642 0.5642 0.8496 0.8496 0.7617 0.7007 0.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.35552738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18750486 PAW double counting = 18941.62076186 -18797.17288596 entropy T*S EENTRO = 0.04002986 eigenvalues EBANDS = -2146.95593790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72363458 eV energy without entropy = -383.76366444 energy(sigma->0) = -383.73697787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1123275E-03 (-0.4187504E-06) number of electron 183.9999960 magnetization augmentation part 6.1571347 magnetization Broyden mixing: rms(total) = 0.67989E-03 rms(broyden)= 0.67912E-03 rms(prec ) = 0.74982E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7158 8.5389 5.5188 3.1727 2.4876 2.0220 2.0220 1.3736 1.3736 1.2649 1.2649 1.0854 1.0854 0.8911 0.8911 0.9026 0.9026 0.5642 0.5642 0.9362 0.7685 0.7685 0.6949 0.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.36589143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18737604 PAW double counting = 18941.25380556 -18796.80594885 entropy T*S EENTRO = 0.04005683 eigenvalues EBANDS = -2146.94556514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72374691 eV energy without entropy = -383.76380374 energy(sigma->0) = -383.73709918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6465031E-04 (-0.3525758E-06) number of electron 183.9999960 magnetization augmentation part 6.1571316 magnetization Broyden mixing: rms(total) = 0.29500E-03 rms(broyden)= 0.29305E-03 rms(prec ) = 0.31678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7022 8.6301 5.7403 3.1602 2.4590 2.2022 2.2022 1.2926 1.2926 1.2065 1.2065 1.1168 1.1168 0.8883 0.8883 1.0038 1.0038 0.8702 0.8702 0.5643 0.5643 0.3689 0.8159 0.6950 0.6950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.38063507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18760072 PAW double counting = 18941.22983081 -18796.78196497 entropy T*S EENTRO = 0.04001548 eigenvalues EBANDS = -2146.93107860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72381156 eV energy without entropy = -383.76382703 energy(sigma->0) = -383.73715005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1892526E-04 (-0.1113270E-06) number of electron 183.9999960 magnetization augmentation part 6.1571257 magnetization Broyden mixing: rms(total) = 0.16636E-03 rms(broyden)= 0.16556E-03 rms(prec ) = 0.18525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7038 8.7172 5.8523 3.4684 2.4049 2.4049 1.5806 1.5806 1.2850 1.2850 1.4102 1.1177 1.1177 1.0694 1.0694 0.8899 0.8899 0.9243 0.9243 0.5642 0.5642 0.8861 0.7610 0.7610 0.6979 0.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.38230864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18763975 PAW double counting = 18941.29485596 -18796.84701642 entropy T*S EENTRO = 0.04000692 eigenvalues EBANDS = -2146.92942813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72383048 eV energy without entropy = -383.76383740 energy(sigma->0) = -383.73716612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.1512915E-04 (-0.7256572E-07) number of electron 183.9999960 magnetization augmentation part 6.1571193 magnetization Broyden mixing: rms(total) = 0.14559E-03 rms(broyden)= 0.14513E-03 rms(prec ) = 0.16616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 8.7521 6.1526 3.6304 2.5466 2.0483 2.0483 1.6532 1.6532 1.2540 1.2540 1.1808 1.1808 1.1502 1.1502 0.8918 0.8918 0.8982 0.8982 0.3689 0.5642 0.5642 0.9247 0.9247 0.8173 0.7083 0.7083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.38584112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18772463 PAW double counting = 18941.27870819 -18796.83086740 entropy T*S EENTRO = 0.03999997 eigenvalues EBANDS = -2146.92598996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72384561 eV energy without entropy = -383.76384558 energy(sigma->0) = -383.73717893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1289355E-04 (-0.3953387E-07) number of electron 183.9999960 magnetization augmentation part 6.1571188 magnetization Broyden mixing: rms(total) = 0.81837E-04 rms(broyden)= 0.81677E-04 rms(prec ) = 0.91699E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7473 8.8696 6.4296 4.0460 2.5938 2.4424 2.0814 2.0814 1.2424 1.2424 1.2355 1.2355 0.8918 0.8918 1.1060 1.1060 1.0982 1.0615 1.0615 0.9164 0.9164 0.5642 0.5642 0.3689 0.9042 0.8068 0.7095 0.7095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.38396033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18767749 PAW double counting = 18941.34663722 -18796.89878538 entropy T*S EENTRO = 0.04000138 eigenvalues EBANDS = -2146.92784896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72385850 eV energy without entropy = -383.76385989 energy(sigma->0) = -383.73719230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5980919E-05 (-0.2278504E-07) number of electron 183.9999960 magnetization augmentation part 6.1571188 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15596.67071448 -Hartree energ DENC = -21940.38495056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18771637 PAW double counting = 18941.35853461 -18796.91068719 entropy T*S EENTRO = 0.04000069 eigenvalues EBANDS = -2146.92689848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72386448 eV energy without entropy = -383.76386517 energy(sigma->0) = -383.73719805 -------------------------------------------------------------------------------------------------------- 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 -57.2821 2 -57.3044 3 -57.3927 4 -57.9597 5 -57.8694 6 -58.2818 7 -92.9562 8 -92.9773 9 -93.1214 10 -92.9413 11 -92.9109 12 -93.5731 13 -93.8561 14 -93.4067 15 -92.9969 16 -93.1568 17 -79.2690 18 -79.7203 19 -79.9342 20 -79.5321 21 -80.0360 22 -80.1336 23 -80.8113 24 -80.5375 25 -72.0827 26 -72.2940 27 -72.4552 28 -72.1719 29 -72.6800 30 -72.3255 31 -41.3836 32 -41.2998 33 -43.3456 34 -41.1174 35 -41.0773 36 -41.1299 37 -41.2147 38 -41.1998 39 -41.2042 40 -44.2415 41 -43.7327 42 -39.8990 43 -39.8084 44 -39.9720 45 -39.9635 46 -39.8820 47 -39.9326 48 -43.0035 49 -43.0274 50 -43.1329 51 -43.1522 52 -42.0571 53 -41.9820 54 -43.9168 55 -41.6635 56 -41.6244 57 -41.7045 58 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along one line pseudopotential strength for first ion, spin component: 1 10.161 13.512 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.512 17.966 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.301 -0.002 0.001 8.416 0.004 -0.002 -0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.407 0.003 -0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.003 8.404 -0.002 -0.003 8.416 0.004 -0.002 -18.602 -0.008 0.004 0.009 0.012 0.004 8.407 0.003 -0.008 -18.586 -0.006 0.005 0.006 -0.002 0.003 8.404 0.004 -0.006 -18.580 total augmentation occupancy for first ion, spin component: 1 7.274 -3.084 0.058 -0.174 -0.108 0.008 -0.027 -0.017 -3.084 1.333 -0.042 0.139 0.082 -0.004 0.015 0.009 0.058 -0.042 1.592 -0.001 0.000 0.139 0.005 -0.003 -0.174 0.139 -0.001 1.596 -0.006 0.005 0.129 0.003 -0.108 0.082 0.000 -0.006 1.598 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4829.88021 5212.76525 5554.01277 2001.58835 932.97444 -2159.56136 Hartree 6591.08520 7286.38436 8062.91026 1728.29286 761.38199 -1978.30571 E(xc) -723.02468 -723.76833 -724.94855 0.69745 0.41136 -0.18466 Local -13355.01955-14476.34748-15653.27882 -3703.23109 -1667.16045 4142.70001 n-local -65.02672 -63.03833 -66.57898 0.67059 0.56081 0.49842 augment 8.16642 9.81744 13.56537 -1.42674 -1.09278 -0.18617 Kinetic 2689.38219 2730.18509 2789.86062 -26.37302 -26.84620 -5.06025 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.7941819 -11.2392580 -11.6945831 0.2184025 0.2291836 -0.0997216 in kB -2.0995968 -2.0008094 -2.0818662 0.0388800 0.0407992 -0.0177524 external PRESSURE = -2.0607575 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.110E+03 -.282E+02 0.113E+03 -.109E+03 0.276E+02 -.110E+03 -.147E+01 0.649E+00 -.298E+01 0.131E-03 -.570E-05 -.871E-04 -.522E+01 0.156E+03 -.734E+02 0.414E+01 -.153E+03 0.725E+02 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-.252E+02 0.782E+02 0.546E+02 0.285E+02 -.296E+01 -.575E+01 -.328E+01 -.577E-04 -.113E-04 0.139E-04 -.473E+02 0.555E+01 0.874E+02 0.480E+02 -.520E+01 -.947E+02 -.713E+00 -.347E+00 0.720E+01 -.708E-04 -.338E-05 0.712E-05 0.585E+02 -.402E+01 0.620E+02 -.633E+02 0.721E+01 -.662E+02 0.480E+01 -.321E+01 0.426E+01 0.218E-03 -.134E-03 0.201E-03 -.321E+02 0.784E+02 0.510E+02 0.357E+02 -.835E+02 -.545E+02 -.363E+01 0.507E+01 0.352E+01 -.171E-03 0.248E-03 0.168E-03 ----------------------------------------------------------------------------------------------- -.103E+03 -.615E+02 0.486E+01 -.711E-14 -.853E-13 0.135E-12 0.103E+03 0.615E+02 -.487E+01 0.133E-02 -.322E-02 -.291E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.80297 11.02709 6.20508 -0.009397 0.003245 0.002799 10.66728 8.79116 8.38541 0.037650 -0.016298 0.025530 13.58593 9.63442 5.92412 -0.012229 0.008344 0.011109 18.92153 12.82294 5.23967 -0.007202 -0.000756 0.002786 17.95569 10.93663 7.52387 -0.008414 0.001709 -0.001094 19.29951 14.93377 7.54445 0.001253 -0.003481 0.000948 10.10483 10.49664 7.86566 -0.208585 -0.048515 -0.074739 12.65171 11.24132 6.14330 0.045551 -0.012223 -0.035898 6.94409 10.55522 8.37571 -0.178901 -0.020107 0.073801 5.68230 8.82481 10.50450 -0.016964 0.022763 -0.028226 6.36504 7.63851 7.76478 -0.013523 0.031510 0.000461 17.62710 11.57373 5.79892 -0.010474 0.058928 0.037143 18.75229 14.59296 5.78736 -0.007213 0.000607 -0.002401 17.46182 9.07664 3.69707 -0.047858 0.000149 0.028522 16.53083 6.39056 4.69651 -0.118608 -0.113698 -0.079662 19.47671 7.01263 4.72350 -0.123836 -0.036916 0.037655 10.49613 11.63087 9.00353 0.036689 0.045892 0.037431 8.44828 10.46133 7.75591 0.354866 0.000214 -0.058007 13.04047 11.93871 7.62692 0.006589 -0.003176 0.019112 13.04734 12.26849 4.89755 0.016952 -0.013981 0.014449 16.12241 12.29616 5.71533 -0.003581 -0.011929 -0.000343 17.64436 10.28678 4.79254 -0.005041 -0.071325 -0.062790 17.10662 14.88949 5.61733 0.002124 -0.003314 0.003864 19.58322 15.58169 4.73872 -0.003955 -0.000114 -0.000615 6.35263 8.99246 8.89127 0.009674 0.018510 0.001193 6.18349 8.06526 6.10881 0.029017 -0.005542 0.005494 4.16716 9.60407 10.80737 0.033235 0.000667 0.009552 17.83515 7.51551 4.34428 0.152252 0.072015 0.003658 20.70396 7.93765 3.95669 0.028600 0.023118 -0.024481 15.81218 5.52622 3.39167 0.019571 0.003834 0.035893 10.50394 10.31199 5.42013 0.002650 -0.001525 0.005502 10.33579 11.99446 5.94907 0.003317 -0.003532 -0.000322 11.39414 11.99701 8.86210 -0.012377 -0.005290 0.006251 10.40688 8.01992 7.64475 -0.004485 0.004334 -0.004792 10.19505 8.51424 9.34070 -0.002568 0.003379 -0.009197 11.75819 8.76584 8.53672 -0.032801 -0.001361 -0.003940 14.66864 9.82477 5.87940 0.001103 -0.011687 0.007686 13.29910 9.14887 4.97889 0.001555 -0.009529 0.004595 13.39797 8.92467 6.74214 -0.000541 -0.012716 0.005495 13.96367 12.22996 7.71778 -0.007883 -0.008971 0.003826 14.00846 12.31258 4.73066 -0.003693 -0.008480 0.010585 6.89321 11.43975 9.57997 0.002815 0.004152 -0.003006 6.07441 11.11645 7.30248 -0.003965 0.004689 0.002191 5.48170 7.36362 10.71740 0.008354 -0.009157 0.004423 6.62713 9.40990 11.49444 0.015296 0.006167 0.006876 7.66189 6.90544 7.85180 0.006369 -0.006867 -0.001466 5.23518 6.74920 8.16454 -0.003854 0.000414 -0.001051 6.99484 8.35676 5.56917 -0.008435 0.000285 0.004661 5.34481 8.53360 5.77584 -0.013133 0.013963 -0.004404 4.14344 10.59672 11.03075 0.003256 -0.007073 -0.002564 3.32639 9.32781 10.30508 -0.000935 -0.003506 -0.002690 19.92343 12.45580 5.52075 0.000966 -0.001328 -0.001082 18.89813 12.83944 4.13497 -0.001443 0.000285 -0.003615 16.19853 13.27734 5.64851 -0.001805 0.013524 -0.001341 18.91912 10.40539 7.56782 -0.007681 0.001657 0.001948 17.17238 10.22702 7.83071 -0.008511 0.003318 -0.001583 17.98283 11.74911 8.26588 -0.007724 0.004102 -0.003168 19.14225 15.98929 7.81746 0.000005 -0.000056 -0.000114 20.36728 14.70519 7.68455 -0.000499 -0.001111 -0.001120 18.73013 14.32303 8.26129 0.000475 0.000465 -0.002009 16.79306 15.80628 5.57214 -0.002937 0.002614 0.000212 20.12253 16.29376 5.11506 -0.002376 0.000617 -0.001874 16.03205 9.03454 3.26447 0.014595 0.004468 -0.002433 18.33853 9.39994 2.53651 0.012346 0.007486 -0.005112 17.12728 5.37442 5.61462 0.011040 0.008641 0.002259 15.42365 7.14490 5.34606 0.009367 0.005483 0.001654 19.75286 7.13371 6.18709 0.005087 0.008517 -0.007041 19.59181 5.58315 4.30273 0.008962 0.018150 -0.000382 21.10801 8.75007 4.41129 0.015040 0.020069 0.012383 20.79633 7.99367 2.94683 0.001990 0.004350 -0.024524 15.14331 5.98849 2.77953 0.021790 -0.010978 0.013317 16.33632 4.81689 2.88338 -0.016975 0.031903 0.011821 ----------------------------------------------------------------------------------- total drift: -0.020881 -0.006158 -0.009219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7238644846 eV energy without entropy= -383.7638651746 energy(sigma->0) = -383.73719805 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.178 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.667 0.956 0.330 1.953 8 0.673 0.961 0.316 1.950 9 0.674 0.968 0.278 1.919 10 0.679 0.981 0.235 1.895 11 0.679 0.980 0.236 1.896 12 0.664 0.957 0.335 1.956 13 0.672 0.959 0.317 1.948 14 0.671 0.965 0.277 1.913 15 0.678 0.983 0.238 1.898 16 0.679 0.979 0.239 1.896 17 1.245 2.947 0.011 4.202 18 1.233 2.979 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.247 2.940 0.011 4.197 21 1.243 2.945 0.010 4.199 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.961 2.240 0.014 3.216 27 0.964 2.231 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.959 2.245 0.014 3.218 30 0.962 2.237 0.014 3.213 31 0.159 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 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 0.164 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 0.153 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 0.152 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 33.08 55.79 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508456. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 319.820 User time (sec): 314.071 System time (sec): 5.749 Elapsed time (sec): 319.994 Maximum memory used (kb): 2900068. Average memory used (kb): N/A Minor page faults: 251319 Major page faults: 0 Voluntary context switches: 3616