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 05:39:20 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 0.309- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.257 0.399 0.262- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.655 0.638 0.502- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.508- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.259 0.492 0.269- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.351 0.542 0.345- 42 1.48 43 1.48 18 1.65 25 1.75 10 0.439 0.475 0.343- 45 1.48 44 1.49 27 1.72 25 1.74 11 0.366 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.652 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.646 0.421 0.452- 64 1.49 63 1.51 22 1.64 28 1.73 15 0.582 0.319 0.381- 65 1.49 66 1.50 30 1.71 28 1.74 16 0.576 0.364 0.573- 67 1.49 68 1.50 28 1.75 29 1.78 17 0.271 0.522 0.169- 33 0.98 7 1.65 18 0.300 0.512 0.338- 9 1.65 7 1.65 19 0.182 0.562 0.134- 40 0.97 8 1.67 20 0.123 0.598 0.258- 41 0.97 8 1.67 21 0.611 0.582 0.347- 54 0.98 12 1.66 22 0.637 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.767 0.472- 62 0.96 13 1.67 25 0.386 0.479 0.386- 10 1.74 9 1.75 11 1.76 26 0.335 0.461 0.554- 48 1.01 49 1.02 11 1.73 27 0.461 0.555 0.349- 51 1.01 50 1.02 10 1.72 28 0.601 0.368 0.469- 14 1.73 15 1.74 16 1.75 29 0.613 0.384 0.661- 70 0.98 69 0.99 16 1.78 30 0.615 0.256 0.341- 71 1.01 72 1.04 15 1.71 31 0.194 0.501 0.368- 1 1.10 32 0.214 0.580 0.333- 1 1.10 33 0.247 0.545 0.138- 17 0.98 34 0.252 0.374 0.327- 2 1.10 35 0.288 0.379 0.236- 2 1.10 36 0.230 0.382 0.217- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.274- 3 1.10 39 0.149 0.417 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.585 0.283- 20 0.97 42 0.367 0.562 0.256- 9 1.48 43 0.350 0.600 0.406- 9 1.48 44 0.463 0.423 0.396- 10 1.49 45 0.442 0.458 0.247- 10 1.48 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.389 0.508- 11 1.49 48 0.304 0.477 0.542- 26 1.01 49 0.351 0.493 0.598- 26 1.02 50 0.485 0.570 0.305- 27 1.02 51 0.466 0.579 0.408- 27 1.01 52 0.652 0.639 0.575- 4 1.10 53 0.690 0.620 0.489- 4 1.10 54 0.625 0.623 0.323- 21 0.98 55 0.558 0.571 0.580- 5 1.10 56 0.538 0.541 0.476- 5 1.10 57 0.544 0.629 0.494- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.781 0.576- 6 1.10 60 0.573 0.751 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.700 0.801 0.517- 24 0.96 63 0.657 0.416 0.355- 14 1.51 64 0.686 0.401 0.507- 14 1.49 65 0.539 0.289 0.414- 15 1.49 66 0.573 0.363 0.301- 15 1.50 67 0.538 0.413 0.584- 16 1.49 68 0.560 0.294 0.588- 16 1.50 69 0.617 0.432 0.677- 29 0.99 70 0.638 0.356 0.677- 29 0.98 71 0.640 0.267 0.298- 30 1.01 72 0.624 0.218 0.382- 30 1.04 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) 0.205153820 0.529424510 0.309270740 0.256902200 0.398591410 0.262191410 0.126604830 0.457360850 0.211428470 0.655379160 0.637590530 0.502186540 0.559177320 0.579371720 0.507691190 0.605007470 0.774947100 0.503128660 0.258924910 0.491693830 0.268859500 0.158224940 0.537037890 0.228895300 0.350921590 0.541587820 0.344945750 0.439471430 0.475334250 0.343326360 0.365665190 0.424205610 0.469290730 0.615783170 0.573413370 0.456348310 0.652410020 0.724136770 0.457648000 0.646298220 0.421082030 0.452295290 0.581881610 0.319405210 0.380746810 0.575511230 0.364207260 0.573176650 0.271155480 0.522242590 0.169297280 0.299724290 0.511772940 0.338100910 0.182211740 0.562040860 0.134003730 0.123297300 0.597948160 0.258129310 0.611438480 0.582282720 0.346780120 0.636532540 0.499198520 0.479430060 0.648342510 0.712897980 0.347094600 0.699764050 0.766800970 0.471930630 0.385771360 0.478895730 0.386486510 0.335395020 0.460514450 0.554375070 0.461474960 0.554871500 0.349207770 0.601240390 0.368356450 0.468829470 0.612776520 0.384489490 0.661398310 0.614735700 0.256291480 0.340574090 0.193673210 0.500662690 0.367572440 0.213550540 0.580219110 0.332671640 0.246730780 0.544910770 0.138489140 0.251580420 0.374325890 0.326996970 0.288497930 0.378870380 0.235776470 0.230174520 0.382071560 0.217101320 0.100358540 0.464378180 0.160850340 0.110762410 0.439972540 0.273536890 0.148995850 0.417424300 0.187878630 0.163574450 0.586468430 0.091894510 0.094692330 0.585142960 0.283268230 0.367274280 0.561735920 0.256077300 0.349517840 0.599782920 0.405604830 0.463428570 0.423282730 0.395726060 0.441576930 0.457760870 0.247423660 0.334421430 0.375159300 0.428081890 0.405094160 0.389306960 0.507600890 0.304072680 0.477161870 0.541999450 0.350811200 0.492628790 0.597566550 0.485198570 0.570257800 0.304754690 0.466453870 0.578523540 0.407830220 0.651518620 0.638753700 0.575229590 0.689709020 0.620227030 0.489296710 0.625049980 0.623404230 0.323497700 0.558119200 0.570861910 0.580142460 0.538279970 0.541197170 0.475554720 0.543995510 0.628500700 0.494143700 0.604251680 0.825148800 0.472855690 0.606941570 0.780730200 0.576165560 0.572870710 0.750964530 0.488061690 0.656664210 0.750169580 0.308806630 0.700436330 0.800587650 0.517497400 0.657406470 0.415873250 0.354522480 0.685575830 0.400792300 0.507107220 0.539467750 0.289142960 0.413793180 0.573082210 0.362967590 0.301326120 0.538167730 0.412801000 0.583997690 0.559637790 0.294098980 0.588114820 0.616859790 0.432339370 0.677304150 0.637864390 0.355614970 0.676833520 0.639732550 0.267448830 0.297515310 0.624428630 0.217636520 0.382272210 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) 0.20515382 0.52942451 0.30927074 0.25690220 0.39859141 0.26219141 0.12660483 0.45736085 0.21142847 0.65537916 0.63759053 0.50218654 0.55917732 0.57937172 0.50769119 0.60500747 0.77494710 0.50312866 0.25892491 0.49169383 0.26885950 0.15822494 0.53703789 0.22889530 0.35092159 0.54158782 0.34494575 0.43947143 0.47533425 0.34332636 0.36566519 0.42420561 0.46929073 0.61578317 0.57341337 0.45634831 0.65241002 0.72413677 0.45764800 0.64629822 0.42108203 0.45229529 0.58188161 0.31940521 0.38074681 0.57551123 0.36420726 0.57317665 0.27115548 0.52224259 0.16929728 0.29972429 0.51177294 0.33810091 0.18221174 0.56204086 0.13400373 0.12329730 0.59794816 0.25812931 0.61143848 0.58228272 0.34678012 0.63653254 0.49919852 0.47943006 0.64834251 0.71289798 0.34709460 0.69976405 0.76680097 0.47193063 0.38577136 0.47889573 0.38648651 0.33539502 0.46051445 0.55437507 0.46147496 0.55487150 0.34920777 0.60124039 0.36835645 0.46882947 0.61277652 0.38448949 0.66139831 0.61473570 0.25629148 0.34057409 0.19367321 0.50066269 0.36757244 0.21355054 0.58021911 0.33267164 0.24673078 0.54491077 0.13848914 0.25158042 0.37432589 0.32699697 0.28849793 0.37887038 0.23577647 0.23017452 0.38207156 0.21710132 0.10035854 0.46437818 0.16085034 0.11076241 0.43997254 0.27353689 0.14899585 0.41742430 0.18787863 0.16357445 0.58646843 0.09189451 0.09469233 0.58514296 0.28326823 0.36727428 0.56173592 0.25607730 0.34951784 0.59978292 0.40560483 0.46342857 0.42328273 0.39572606 0.44157693 0.45776087 0.24742366 0.33442143 0.37515930 0.42808189 0.40509416 0.38930696 0.50760089 0.30407268 0.47716187 0.54199945 0.35081120 0.49262879 0.59756655 0.48519857 0.57025780 0.30475469 0.46645387 0.57852354 0.40783022 0.65151862 0.63875370 0.57522959 0.68970902 0.62022703 0.48929671 0.62504998 0.62340423 0.32349770 0.55811920 0.57086191 0.58014246 0.53827997 0.54119717 0.47555472 0.54399551 0.62850070 0.49414370 0.60425168 0.82514880 0.47285569 0.60694157 0.78073020 0.57616556 0.57287071 0.75096453 0.48806169 0.65666421 0.75016958 0.30880663 0.70043633 0.80058765 0.51749740 0.65740647 0.41587325 0.35452248 0.68557583 0.40079230 0.50710722 0.53946775 0.28914296 0.41379318 0.57308221 0.36296759 0.30132612 0.53816773 0.41280100 0.58399769 0.55963779 0.29409898 0.58811482 0.61685979 0.43233937 0.67730415 0.63786439 0.35561497 0.67683352 0.63973255 0.26744883 0.29751531 0.62442863 0.21763652 0.38227221 position of ions in cartesian coordinates (Angst): 6.15461460 10.58849020 4.63906110 7.70706600 7.97182820 3.93287115 3.79814490 9.14721700 3.17142705 19.66137480 12.75181060 7.53279810 16.77531960 11.58743440 7.61536785 18.15022410 15.49894200 7.54692990 7.76774730 9.83387660 4.03289250 4.74674820 10.74075780 3.43342950 10.52764770 10.83175640 5.17418625 13.18414290 9.50668500 5.14989540 10.96995570 8.48411220 7.03936095 18.47349510 11.46826740 6.84522465 19.57230060 14.48273540 6.86472000 19.38894660 8.42164060 6.78442935 17.45644830 6.38810420 5.71120215 17.26533690 7.28414520 8.59764975 8.13466440 10.44485180 2.53945920 8.99172870 10.23545880 5.07151365 5.46635220 11.24081720 2.01005595 3.69891900 11.95896320 3.87193965 18.34315440 11.64565440 5.20170180 19.09597620 9.98397040 7.19145090 19.45027530 14.25795960 5.20641900 20.99292150 15.33601940 7.07895945 11.57314080 9.57791460 5.79729765 10.06185060 9.21028900 8.31562605 13.84424880 11.09743000 5.23811655 18.03721170 7.36712900 7.03244205 18.38329560 7.68978980 9.92097465 18.44207100 5.12582960 5.10861135 5.81019630 10.01325380 5.51358660 6.40651620 11.60438220 4.99007460 7.40192340 10.89821540 2.07733710 7.54741260 7.48651780 4.90495455 8.65493790 7.57740760 3.53664705 6.90523560 7.64143120 3.25651980 3.01075620 9.28756360 2.41275510 3.32287230 8.79945080 4.10305335 4.46987550 8.34848600 2.81817945 4.90723350 11.72936860 1.37841765 2.84076990 11.70285920 4.24902345 11.01822840 11.23471840 3.84115950 10.48553520 11.99565840 6.08407245 13.90285710 8.46565460 5.93589090 13.24730790 9.15521740 3.71135490 10.03264290 7.50318600 6.42122835 12.15282480 7.78613920 7.61401335 9.12218040 9.54323740 8.12999175 10.52433600 9.85257580 8.96349825 14.55595710 11.40515600 4.57132035 13.99361610 11.57047080 6.11745330 19.54555860 12.77507400 8.62844385 20.69127060 12.40454060 7.33945065 18.75149940 12.46808460 4.85246550 16.74357600 11.41723820 8.70213690 16.14839910 10.82394340 7.13332080 16.31986530 12.57001400 7.41215550 18.12755040 16.50297600 7.09283535 18.20824710 15.61460400 8.64248340 17.18612130 15.01929060 7.32092535 19.69992630 15.00339160 4.63209945 21.01308990 16.01175300 7.76246100 19.72219410 8.31746500 5.31783720 20.56727490 8.01584600 7.60660830 16.18403250 5.78285920 6.20689770 17.19246630 7.25935180 4.51989180 16.14503190 8.25602000 8.75996535 16.78913370 5.88197960 8.82172230 18.50579370 8.64678740 10.15956225 19.13593170 7.11229940 10.15250280 19.19197650 5.34897660 4.46272965 18.73285890 4.35273040 5.73408315 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2386 Maximum index for augmentation-charges 1424 (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) : 0.1449544E+04 (-0.4420136E+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 = 13980.80580159 -Hartree energ DENC = -19496.95720518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84664685 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01612354 eigenvalues EBANDS = -1104.01686621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.54445278 eV energy without entropy = 1449.52832924 energy(sigma->0) = 1449.53907826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224830E+04 (-0.1147217E+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 = 13980.80580159 -Hartree energ DENC = -19496.95720518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84664685 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05558546 eigenvalues EBANDS = -2328.88634101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.71443990 eV energy without entropy = 224.65885443 energy(sigma->0) = 224.69591141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5878810E+03 (-0.5847466E+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 = 13980.80580159 -Hartree energ DENC = -19496.95720518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84664685 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03291144 eigenvalues EBANDS = -2916.74462729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.16652041 eV energy without entropy = -363.19943185 energy(sigma->0) = -363.17749089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7040248E+02 (-0.7017236E+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 = 13980.80580159 -Hartree energ DENC = -19496.95720518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84664685 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04069947 eigenvalues EBANDS = -2987.15489193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.56899702 eV energy without entropy = -433.60969648 energy(sigma->0) = -433.58256350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573361E+01 (-0.1570843E+01) number of electron 184.0000048 magnetization augmentation part 8.3010164 magnetization Broyden mixing: rms(total) = 0.42710E+01 rms(broyden)= 0.42685E+01 rms(prec ) = 0.44315E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -19496.95720518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84664685 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04104304 eigenvalues EBANDS = -2988.72859620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14235772 eV energy without entropy = -435.18340075 energy(sigma->0) = -435.15603873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4619236E+02 (-0.1487468E+02) number of electron 184.0000045 magnetization augmentation part 6.4010890 magnetization Broyden mixing: rms(total) = 0.20856E+01 rms(broyden)= 0.20849E+01 rms(prec ) = 0.21241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 1.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -19926.65569731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22667930 PAW double counting = 10131.05061251 -9985.57568242 entropy T*S EENTRO = 0.05309616 eigenvalues EBANDS = -2533.09651458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.94999915 eV energy without entropy = -389.00309531 energy(sigma->0) = -388.96769787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3483359E+01 (-0.1343316E+01) number of electron 184.0000047 magnetization augmentation part 6.1109076 magnetization Broyden mixing: rms(total) = 0.10422E+01 rms(broyden)= 0.10419E+01 rms(prec ) = 0.10674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 1.2847 1.2847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20069.28940869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.45499526 PAW double counting = 15033.64359881 -14888.89760846 entropy T*S EENTRO = 0.03389528 eigenvalues EBANDS = -2394.45961924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.46663987 eV energy without entropy = -385.50053515 energy(sigma->0) = -385.47793830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1467364E+01 (-0.2316639E+00) number of electron 184.0000048 magnetization augmentation part 6.2023902 magnetization Broyden mixing: rms(total) = 0.43491E+00 rms(broyden)= 0.43484E+00 rms(prec ) = 0.45394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2624 1.0714 1.0714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20142.50337640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.45781342 PAW double counting = 17252.06265024 -17107.53295479 entropy T*S EENTRO = 0.03964203 eigenvalues EBANDS = -2323.57055782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.99927613 eV energy without entropy = -384.03891816 energy(sigma->0) = -384.01249014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5449130E+00 (-0.1216135E+00) number of electron 184.0000047 magnetization augmentation part 6.1755711 magnetization Broyden mixing: rms(total) = 0.12444E+00 rms(broyden)= 0.12431E+00 rms(prec ) = 0.14310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 2.2803 1.1452 0.9502 0.9502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20224.66559266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.62929129 PAW double counting = 18940.34508948 -18796.12146949 entropy T*S EENTRO = 0.02180046 eigenvalues EBANDS = -2244.71098936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45436309 eV energy without entropy = -383.47616354 energy(sigma->0) = -383.46162991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9076240E-01 (-0.1502730E-01) number of electron 184.0000048 magnetization augmentation part 6.1679621 magnetization Broyden mixing: rms(total) = 0.87316E-01 rms(broyden)= 0.87262E-01 rms(prec ) = 0.10411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 2.2684 1.2422 0.9229 1.0273 1.0273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20242.88108262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10402640 PAW double counting = 19006.29656486 -18862.04029106 entropy T*S EENTRO = 0.05140611 eigenvalues EBANDS = -2226.94173156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36360069 eV energy without entropy = -383.41500679 energy(sigma->0) = -383.38073606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1157949E-01 (-0.8362974E-02) number of electron 184.0000048 magnetization augmentation part 6.1653868 magnetization Broyden mixing: rms(total) = 0.11091E+00 rms(broyden)= 0.11063E+00 rms(prec ) = 0.12595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1692 2.2360 1.4422 1.0223 1.0223 0.6462 0.6462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20258.06263131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40015255 PAW double counting = 19024.23143997 -18879.92489504 entropy T*S EENTRO = 0.05339636 eigenvalues EBANDS = -2212.09699091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35202120 eV energy without entropy = -383.40541756 energy(sigma->0) = -383.36981999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2618099E-01 (-0.1531437E-01) number of electron 184.0000048 magnetization augmentation part 6.1619599 magnetization Broyden mixing: rms(total) = 0.64386E-01 rms(broyden)= 0.64060E-01 rms(prec ) = 0.78437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 2.2307 1.4942 0.9956 0.9956 0.7576 0.7576 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20264.49623284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52836608 PAW double counting = 19017.53027224 -18873.20784001 entropy T*S EENTRO = 0.05066135 eigenvalues EBANDS = -2205.77857422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32584021 eV energy without entropy = -383.37650156 energy(sigma->0) = -383.34272733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.7675214E-02 (-0.1400656E-02) number of electron 184.0000048 magnetization augmentation part 6.1609150 magnetization Broyden mixing: rms(total) = 0.57757E-01 rms(broyden)= 0.57603E-01 rms(prec ) = 0.71333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1603 2.3519 2.3519 1.1026 1.1026 0.7711 0.7711 0.4155 0.4155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20271.86627901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65436418 PAW double counting = 19016.79521133 -18872.45448691 entropy T*S EENTRO = 0.05138150 eigenvalues EBANDS = -2198.54586327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31816500 eV energy without entropy = -383.36954649 energy(sigma->0) = -383.33529216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9778828E-02 (-0.8521330E-02) number of electron 184.0000048 magnetization augmentation part 6.1623764 magnetization Broyden mixing: rms(total) = 0.61295E-01 rms(broyden)= 0.61027E-01 rms(prec ) = 0.71692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 2.5330 2.5330 1.1099 1.1099 0.9310 0.7926 0.4875 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20291.38572314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95553587 PAW double counting = 18990.97858619 -18846.58155622 entropy T*S EENTRO = 0.05348504 eigenvalues EBANDS = -2179.37622110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30838617 eV energy without entropy = -383.36187121 energy(sigma->0) = -383.32621452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7684147E-02 (-0.1202530E-02) number of electron 184.0000048 magnetization augmentation part 6.1591996 magnetization Broyden mixing: rms(total) = 0.18700E-01 rms(broyden)= 0.18483E-01 rms(prec ) = 0.27743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 3.0938 2.5219 0.9344 0.9344 1.0619 1.0619 0.9449 0.3820 0.3820 0.3445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20301.22163322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11771716 PAW double counting = 18987.81557983 -18843.40562846 entropy T*S EENTRO = 0.04992309 eigenvalues EBANDS = -2169.70416760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30070202 eV energy without entropy = -383.35062511 energy(sigma->0) = -383.31734305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5287096E-02 (-0.5802265E-03) number of electron 184.0000048 magnetization augmentation part 6.1583381 magnetization Broyden mixing: rms(total) = 0.31965E-01 rms(broyden)= 0.31924E-01 rms(prec ) = 0.37835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2290 3.5515 2.4883 1.3011 1.3011 1.0846 1.0846 0.9276 0.6007 0.4443 0.3678 0.3678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20311.72728859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24168958 PAW double counting = 18970.28857945 -18825.86287862 entropy T*S EENTRO = 0.05099061 eigenvalues EBANDS = -2159.34458873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30598912 eV energy without entropy = -383.35697973 energy(sigma->0) = -383.32298599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1306280E-01 (-0.9533999E-03) number of electron 184.0000048 magnetization augmentation part 6.1562521 magnetization Broyden mixing: rms(total) = 0.30801E-01 rms(broyden)= 0.30609E-01 rms(prec ) = 0.34899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2428 3.8505 2.4636 1.8477 1.1254 1.1254 1.0181 1.0181 0.6562 0.6562 0.4027 0.4027 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20322.76596195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32578305 PAW double counting = 18951.74407135 -18807.31255172 entropy T*S EENTRO = 0.05001422 eigenvalues EBANDS = -2148.40791405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31905192 eV energy without entropy = -383.36906613 energy(sigma->0) = -383.33572332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6860579E-02 (-0.4386978E-03) number of electron 184.0000048 magnetization augmentation part 6.1561026 magnetization Broyden mixing: rms(total) = 0.15326E-01 rms(broyden)= 0.15314E-01 rms(prec ) = 0.17865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 4.1899 2.4644 2.1479 1.0603 1.0603 1.1267 1.1267 0.9065 0.5991 0.5991 0.3969 0.3969 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20327.39257608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35441300 PAW double counting = 18946.78212170 -18802.35160580 entropy T*S EENTRO = 0.04970142 eigenvalues EBANDS = -2143.81547393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32591250 eV energy without entropy = -383.37561392 energy(sigma->0) = -383.34247964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6937817E-02 (-0.1267282E-03) number of electron 184.0000048 magnetization augmentation part 6.1560968 magnetization Broyden mixing: rms(total) = 0.15486E-01 rms(broyden)= 0.15481E-01 rms(prec ) = 0.17590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 5.0681 2.5250 2.5250 1.1250 1.1250 1.0953 0.9843 0.9843 0.7802 0.7802 0.5732 0.4051 0.4051 0.3562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20330.44496458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36363248 PAW double counting = 18944.38903175 -18799.95795341 entropy T*S EENTRO = 0.04974757 eigenvalues EBANDS = -2140.77985130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33285031 eV energy without entropy = -383.38259788 energy(sigma->0) = -383.34943284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6466843E-02 (-0.4606260E-04) number of electron 184.0000048 magnetization augmentation part 6.1564277 magnetization Broyden mixing: rms(total) = 0.69537E-02 rms(broyden)= 0.69072E-02 rms(prec ) = 0.79509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 5.7101 2.6957 2.4032 1.2702 1.0452 1.0452 1.0900 1.0900 0.9778 0.9778 0.5951 0.5951 0.4017 0.4017 0.3549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20333.24559497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36861145 PAW double counting = 18945.10328827 -18800.67042144 entropy T*S EENTRO = 0.04981583 eigenvalues EBANDS = -2137.99252347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33931716 eV energy without entropy = -383.38913299 energy(sigma->0) = -383.35592243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5066995E-02 (-0.3976057E-04) number of electron 184.0000048 magnetization augmentation part 6.1566061 magnetization Broyden mixing: rms(total) = 0.31124E-02 rms(broyden)= 0.30965E-02 rms(prec ) = 0.39110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 6.3222 2.7955 2.3935 1.4305 1.4305 1.0343 1.0343 1.0920 1.0461 1.0461 0.7251 0.6171 0.6171 0.4025 0.4025 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20334.48935489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36604161 PAW double counting = 18946.23741901 -18801.80279164 entropy T*S EENTRO = 0.04984627 eigenvalues EBANDS = -2136.75305169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34438415 eV energy without entropy = -383.39423042 energy(sigma->0) = -383.36099957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4627422E-02 (-0.1904655E-04) number of electron 184.0000048 magnetization augmentation part 6.1563674 magnetization Broyden mixing: rms(total) = 0.20381E-02 rms(broyden)= 0.20325E-02 rms(prec ) = 0.26383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 6.8484 3.1362 2.3706 1.4802 1.3969 1.3969 1.0385 1.0385 1.0847 1.0847 0.8573 0.8573 0.6097 0.6097 0.4023 0.4023 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20335.28077969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36253629 PAW double counting = 18949.54225224 -18805.10747987 entropy T*S EENTRO = 0.04985979 eigenvalues EBANDS = -2135.96290753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34901157 eV energy without entropy = -383.39887137 energy(sigma->0) = -383.36563151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3310405E-02 (-0.1316785E-04) number of electron 184.0000048 magnetization augmentation part 6.1563211 magnetization Broyden mixing: rms(total) = 0.19669E-02 rms(broyden)= 0.19646E-02 rms(prec ) = 0.23731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 7.4025 3.5297 2.3020 2.3020 1.5654 1.5654 1.0447 1.0447 1.0558 1.0558 1.0406 0.9272 0.8115 0.6086 0.6086 0.4023 0.4023 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20335.74781848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35722208 PAW double counting = 18951.75991338 -18807.32509969 entropy T*S EENTRO = 0.04992067 eigenvalues EBANDS = -2135.49396712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35232198 eV energy without entropy = -383.40224265 energy(sigma->0) = -383.36896220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2856275E-02 (-0.1713358E-04) number of electron 184.0000048 magnetization augmentation part 6.1562943 magnetization Broyden mixing: rms(total) = 0.95343E-03 rms(broyden)= 0.94247E-03 rms(prec ) = 0.11469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6036 7.8129 4.3089 2.5181 2.5181 1.4099 1.4099 1.0479 1.0479 1.2326 0.9960 0.9960 1.0131 1.0131 0.7653 0.6095 0.6095 0.4023 0.4023 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20335.97524745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35116589 PAW double counting = 18952.47939274 -18808.04427007 entropy T*S EENTRO = 0.04986874 eigenvalues EBANDS = -2135.26359528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35517825 eV energy without entropy = -383.40504699 energy(sigma->0) = -383.37180117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7742242E-03 (-0.3323137E-05) number of electron 184.0000048 magnetization augmentation part 6.1562793 magnetization Broyden mixing: rms(total) = 0.11769E-02 rms(broyden)= 0.11735E-02 rms(prec ) = 0.13327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6530 8.0986 4.6552 2.6035 2.6035 1.7016 1.7016 1.0491 1.0491 1.2259 1.2259 1.0615 1.0615 0.9533 0.8469 0.8469 0.6078 0.6078 0.4023 0.4023 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20336.07218523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35033198 PAW double counting = 18953.14626849 -18808.71128951 entropy T*S EENTRO = 0.04990301 eigenvalues EBANDS = -2135.16648840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35595248 eV energy without entropy = -383.40585549 energy(sigma->0) = -383.37258682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4898033E-03 (-0.1877973E-05) number of electron 184.0000048 magnetization augmentation part 6.1562277 magnetization Broyden mixing: rms(total) = 0.55380E-03 rms(broyden)= 0.55019E-03 rms(prec ) = 0.62394E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6637 8.2776 5.1636 2.6117 2.6117 1.9057 1.9057 1.0772 1.0772 1.1154 1.1107 1.1107 1.0025 1.0025 0.8959 0.8959 0.7982 0.6079 0.6079 0.4023 0.4023 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20336.09541548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34945064 PAW double counting = 18952.30947485 -18807.87463929 entropy T*S EENTRO = 0.04986418 eigenvalues EBANDS = -2135.14268437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35644228 eV energy without entropy = -383.40630646 energy(sigma->0) = -383.37306368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1495541E-03 (-0.4222249E-06) number of electron 184.0000048 magnetization augmentation part 6.1562150 magnetization Broyden mixing: rms(total) = 0.36860E-03 rms(broyden)= 0.36805E-03 rms(prec ) = 0.42311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6720 8.4200 5.3592 2.7301 2.5891 1.9089 1.9089 1.2575 1.2575 1.2946 1.0314 1.0314 1.0675 1.0675 0.8999 0.8999 0.8425 0.8425 0.6079 0.6079 0.4023 0.4023 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20336.11956039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34951042 PAW double counting = 18952.17343209 -18807.73868506 entropy T*S EENTRO = 0.04986897 eigenvalues EBANDS = -2135.11866504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35659184 eV energy without entropy = -383.40646080 energy(sigma->0) = -383.37321483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9533017E-04 (-0.6160375E-06) number of electron 184.0000048 magnetization augmentation part 6.1562530 magnetization Broyden mixing: rms(total) = 0.30723E-03 rms(broyden)= 0.30645E-03 rms(prec ) = 0.34014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6772 8.5433 5.6502 3.1062 2.6091 2.0574 1.4654 1.4654 1.1116 1.1116 1.3456 0.9968 0.9968 1.0082 1.0082 1.0535 1.0535 0.8081 0.8081 0.6079 0.6079 0.4023 0.4023 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20336.13329960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34945744 PAW double counting = 18951.89473491 -18807.45993657 entropy T*S EENTRO = 0.04988350 eigenvalues EBANDS = -2135.10503403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35668717 eV energy without entropy = -383.40657066 energy(sigma->0) = -383.37331500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6313490E-04 (-0.1735193E-06) number of electron 184.0000048 magnetization augmentation part 6.1562343 magnetization Broyden mixing: rms(total) = 0.47373E-03 rms(broyden)= 0.47311E-03 rms(prec ) = 0.52461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7089 8.6433 5.9635 3.5586 2.5998 2.3520 1.6523 1.6523 1.4026 1.1059 1.1059 1.0158 1.0158 1.0313 1.0313 0.9840 0.9840 0.8642 0.8642 0.8117 0.6079 0.6079 0.4023 0.4023 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20336.14588453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34962591 PAW double counting = 18951.71836488 -18807.28361074 entropy T*S EENTRO = 0.04986711 eigenvalues EBANDS = -2135.09262011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35675030 eV energy without entropy = -383.40661741 energy(sigma->0) = -383.37337267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4324658E-04 (-0.1916049E-06) number of electron 184.0000048 magnetization augmentation part 6.1562221 magnetization Broyden mixing: rms(total) = 0.18076E-03 rms(broyden)= 0.18004E-03 rms(prec ) = 0.20130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7105 8.6240 6.2420 3.7241 2.5579 2.5579 1.7654 1.7654 1.0566 1.0566 1.0409 1.0409 1.0797 1.0797 1.1727 1.1012 1.1012 0.8524 0.8524 0.8579 0.8579 0.6079 0.6079 0.4023 0.4023 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20336.15717191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34970210 PAW double counting = 18951.76016182 -18807.32541523 entropy T*S EENTRO = 0.04987082 eigenvalues EBANDS = -2135.08144835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35679355 eV energy without entropy = -383.40666437 energy(sigma->0) = -383.37341716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1695930E-04 (-0.6534434E-07) number of electron 184.0000048 magnetization augmentation part 6.1562287 magnetization Broyden mixing: rms(total) = 0.13711E-03 rms(broyden)= 0.13569E-03 rms(prec ) = 0.15091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7235 8.6838 6.3883 4.0019 2.5738 2.5738 1.9937 1.9937 1.0974 1.0974 1.2139 1.2139 1.0327 1.0327 1.1019 1.1019 0.8887 0.8887 0.9372 0.9372 0.8594 0.8237 0.4023 0.4023 0.3552 0.6079 0.6079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20336.16224120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34969169 PAW double counting = 18951.85387910 -18807.41911273 entropy T*S EENTRO = 0.04987709 eigenvalues EBANDS = -2135.07641165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35681051 eV energy without entropy = -383.40668760 energy(sigma->0) = -383.37343620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1098341E-04 (-0.4067993E-07) number of electron 184.0000048 magnetization augmentation part 6.1562365 magnetization Broyden mixing: rms(total) = 0.10922E-03 rms(broyden)= 0.10915E-03 rms(prec ) = 0.12139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7474 8.7788 6.6563 4.3252 2.5343 2.5343 2.2316 2.2316 1.0474 1.0474 1.2598 1.2598 1.0431 1.0431 1.1649 1.1649 1.0193 1.0193 0.9180 0.9180 0.8835 0.8835 0.8403 0.4023 0.4023 0.3552 0.6079 0.6079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20336.16601851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34968747 PAW double counting = 18951.86875906 -18807.43397521 entropy T*S EENTRO = 0.04987802 eigenvalues EBANDS = -2135.07265950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35682149 eV energy without entropy = -383.40669951 energy(sigma->0) = -383.37344750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7107465E-05 (-0.2200016E-07) number of electron 184.0000048 magnetization augmentation part 6.1562365 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.80580159 -Hartree energ DENC = -20336.16784478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34967696 PAW double counting = 18951.88113046 -18807.44634084 entropy T*S EENTRO = 0.04987738 eigenvalues EBANDS = -2135.07083496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35682860 eV energy without entropy = -383.40670598 energy(sigma->0) = -383.37345439 -------------------------------------------------------------------------------------------------------- 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 -57.5841 2 -57.3682 3 -57.9724 4 -57.6514 5 -57.6054 6 -58.0252 7 -93.0559 8 -93.5072 9 -93.0465 10 -92.7850 11 -92.7734 12 -93.2054 13 -93.5825 14 -93.1591 15 -92.7525 16 -92.9825 17 -79.3465 18 -79.7083 19 -80.4182 20 -80.2566 21 -79.5143 22 -79.8572 23 -80.4817 24 -80.2710 25 -71.9868 26 -72.2095 27 -72.2887 28 -71.9998 29 -72.2397 30 -72.2691 31 -41.7255 32 -41.6344 33 -43.4413 34 -41.1802 35 -41.1298 36 -41.2402 37 -41.7633 38 -41.7919 39 -41.7220 40 -44.6951 41 -44.6702 42 -39.8157 43 -39.8442 44 -39.7378 45 -39.8586 46 -39.6571 47 -39.8390 48 -42.9448 49 -42.8644 50 -42.8810 51 -43.0734 52 -41.7910 53 -41.6966 54 -43.5307 55 -41.4157 56 -41.3659 57 -41.4772 58 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2.00001 89 -5.4243 2.06029 90 -5.4144 2.05198 91 -5.3725 1.97956 92 -5.3494 1.90815 93 -0.8239 -0.00000 94 -0.7708 -0.00000 95 -0.3816 -0.00000 96 -0.3417 -0.00000 97 -0.2020 -0.00000 98 -0.1055 -0.00000 99 -0.0611 -0.00000 100 -0.0451 -0.00000 101 0.1497 0.00000 102 0.2405 0.00000 103 0.2857 0.00000 104 0.3256 0.00000 105 0.3721 0.00000 106 0.4094 0.00000 107 0.4969 0.00000 108 0.5171 0.00000 109 0.5443 0.00000 110 0.6015 0.00000 111 0.6237 0.00000 112 0.6520 0.00000 113 0.6712 0.00000 114 0.6997 0.00000 115 0.7514 0.00000 116 0.7653 0.00000 117 0.8043 0.00000 118 0.8086 0.00000 119 0.8301 0.00000 120 0.8383 0.00000 121 0.9059 0.00000 122 0.9220 0.00000 123 0.9281 0.00000 124 1.0431 0.00000 125 1.0527 0.00000 126 1.0792 0.00000 127 1.0880 0.00000 128 1.1120 0.00000 129 1.1490 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 -0.011 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.316 0.002 -0.003 8.446 -0.003 0.005 0.003 0.004 0.002 -4.313 0.001 -0.003 8.440 -0.001 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.001 8.435 -0.004 -0.005 8.446 -0.003 0.005 -18.662 0.005 -0.010 -0.011 -0.014 -0.003 8.440 -0.001 0.005 -18.652 0.003 0.003 0.004 0.005 -0.001 8.435 -0.010 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.281 -3.089 0.092 0.202 -0.028 0.013 0.031 -0.005 -3.089 1.338 -0.069 -0.160 0.026 -0.007 -0.018 0.003 0.092 -0.069 1.594 -0.001 -0.005 0.138 -0.003 0.006 0.202 -0.160 -0.001 1.590 0.002 -0.003 0.131 -0.001 -0.028 0.026 -0.005 0.002 1.603 0.006 -0.001 0.125 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.031 -0.018 -0.003 0.131 -0.001 -0.001 0.011 -0.000 -0.005 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5020.90621 3723.32232 5236.56468 603.74612 -432.26931 1348.55027 Hartree 7019.10826 5841.49284 7475.56372 511.10723 -366.66136 1316.09460 E(xc) -724.05268 -724.24341 -724.06855 0.30993 -0.30918 -0.07309 Local -14032.54061-11550.98868-14680.12149 -1108.36017 778.00756 -2668.33796 n-local -66.22359 -63.07446 -65.13946 -0.90339 0.10539 -2.88397 augment 11.05672 10.18081 10.09066 -0.27115 1.43746 0.09470 Kinetic 2748.79647 2741.43055 2722.98661 -6.34680 20.48766 5.95900 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1864885 -9.1172891 -11.3610969 -0.7182267 0.7982247 -0.5964455 in kB -1.8133957 -1.6230571 -2.0224991 -0.1278585 0.1420997 -0.1061790 external PRESSURE = -1.8196506 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 ----------------------------------------------------------------------------------------------- 0.931E+02 -.339E+02 -.106E+03 -.921E+02 0.326E+02 0.103E+03 -.815E+00 0.121E+01 0.339E+01 0.117E-03 -.215E-04 0.574E-04 0.540E+02 0.182E+03 0.248E+02 -.536E+02 -.178E+03 -.244E+02 -.391E+00 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0.240E+02 0.684E+02 0.585E+02 -.853E+00 -.747E+01 -.190E+01 0.424E-04 0.413E-03 0.816E-04 -.755E+02 0.599E+02 -.480E+02 0.833E+02 -.659E+02 0.505E+02 -.626E+01 0.492E+01 -.200E+01 0.318E-03 -.223E-03 0.771E-04 -.706E+02 0.113E+02 0.640E+02 0.760E+02 -.967E+01 -.688E+02 -.528E+01 -.156E+01 0.471E+01 0.545E-04 0.360E-04 -.548E-04 -.338E+02 0.822E+02 -.318E+02 0.354E+02 -.867E+02 0.354E+02 -.182E+01 0.510E+01 -.402E+01 0.126E-04 -.494E-04 0.318E-04 ----------------------------------------------------------------------------------------------- 0.390E+02 -.629E+02 -.381E+02 -.405E-12 0.426E-13 -.853E-13 -.391E+02 0.628E+02 0.381E+02 -.583E-03 0.254E-02 -.373E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15461 10.58849 4.63906 0.124714 -0.079706 0.015141 7.70707 7.97183 3.93287 -0.008802 -0.111523 0.019515 3.79814 9.14722 3.17143 0.004414 0.027355 0.004922 19.66137 12.75181 7.53280 0.057093 0.064621 0.039099 16.77532 11.58743 7.61537 -0.038064 0.001514 -0.060124 18.15022 15.49894 7.54693 -0.023585 -0.030253 -0.052465 7.76775 9.83388 4.03289 0.126654 -0.096875 -0.205333 4.74675 10.74076 3.43343 0.060816 -0.068191 0.065224 10.52765 10.83176 5.17419 -0.110752 -0.278256 -0.038784 13.18414 9.50669 5.14990 0.042767 0.142115 0.177173 10.96996 8.48411 7.03936 -0.160066 -0.045579 -0.120130 18.47350 11.46827 6.84522 0.042920 0.137013 -0.056407 19.57230 14.48274 6.86472 0.050962 0.164266 -0.038173 19.38895 8.42164 6.78443 0.231958 -0.055294 -0.274734 17.45645 6.38810 5.71120 -0.532899 0.252711 -0.377112 17.26534 7.28415 8.59765 0.818891 0.065938 1.122255 8.13466 10.44485 2.53946 0.116354 0.037482 0.031819 8.99173 10.23546 5.07151 -0.104404 0.075908 0.039181 5.46635 11.24082 2.01006 -0.122522 0.217649 -0.216767 3.69892 11.95896 3.87194 -0.178678 0.011877 0.032896 18.34315 11.64565 5.20170 0.026062 0.019699 0.056459 19.09598 9.98397 7.19145 -0.100381 0.003112 0.040719 19.45028 14.25796 5.20642 0.006257 0.126018 -0.045812 20.99292 15.33602 7.07896 -0.044828 -0.360239 -0.284968 11.57314 9.57791 5.79730 -0.100209 -0.104527 0.101509 10.06185 9.21029 8.31563 0.328220 0.170274 0.194256 13.84425 11.09743 5.23812 0.304635 0.134867 -0.456081 18.03721 7.36713 7.03244 -0.022863 0.100577 0.209089 18.38330 7.68979 9.92097 -2.547861 -0.077748 -1.619014 18.44207 5.12583 5.10861 0.372593 -0.817734 0.502910 5.81020 10.01325 5.51359 -0.025773 0.042248 0.096944 6.40652 11.60438 4.99007 -0.075967 0.017810 0.039016 7.40192 10.89822 2.07734 -0.072558 -0.031696 0.035123 7.54741 7.48652 4.90495 -0.041987 0.037456 0.106359 8.65494 7.57741 3.53665 0.019633 0.059436 -0.051797 6.90524 7.64143 3.25652 -0.024572 -0.011623 -0.043262 3.01076 9.28756 2.41276 0.018687 -0.044385 0.037670 3.32287 8.79945 4.10305 0.002060 -0.011127 -0.042091 4.46988 8.34849 2.81818 -0.046005 0.027146 0.016352 4.90723 11.72937 1.37842 0.127577 -0.111560 0.126802 2.84077 11.70286 4.24902 0.108247 0.041576 -0.057351 11.01823 11.23472 3.84116 0.089605 0.075315 -0.205312 10.48554 11.99566 6.08407 -0.029529 0.178219 0.165301 13.90286 8.46565 5.93589 0.062992 -0.104500 0.054582 13.24731 9.15522 3.71135 -0.034295 -0.049774 -0.190397 10.03264 7.50319 6.42123 0.007271 -0.029632 -0.012173 12.15282 7.78614 7.61401 0.011346 0.050935 0.040170 9.12218 9.54324 8.12999 -0.183658 -0.001771 -0.089313 10.52434 9.85258 8.96350 -0.044089 -0.136306 -0.092805 14.55596 11.40516 4.57132 -0.157883 -0.139783 0.021288 13.99362 11.57047 6.11745 -0.042363 0.082950 0.385402 19.54556 12.77507 8.62844 0.011770 0.025859 0.063802 20.69127 12.40454 7.33945 0.003126 -0.059384 -0.019394 18.75150 12.46808 4.85247 -0.059427 -0.067505 0.075757 16.74358 11.41724 8.70214 0.102613 -0.022230 -0.040838 16.14840 10.82394 7.13332 -0.127851 -0.040532 0.021907 16.31987 12.57001 7.41216 0.019615 -0.016276 -0.005365 18.12755 16.50298 7.09284 0.017535 -0.019325 0.046611 18.20825 15.61460 8.64248 0.032566 0.004230 -0.072608 17.18612 15.01929 7.32093 -0.016847 -0.014756 0.006863 19.69993 15.00339 4.63210 -0.038053 -0.113384 0.106721 21.01309 16.01175 7.76246 0.002279 0.280974 0.287195 19.72219 8.31746 5.31784 -0.001081 0.012538 0.193536 20.56727 8.01585 7.60661 -0.036357 -0.007487 -0.033913 16.18403 5.78286 6.20690 0.037466 -0.019623 0.035829 17.19247 7.25935 4.51989 0.053562 -0.055134 0.112799 16.14503 8.25602 8.75997 0.005453 0.000308 -0.093545 16.78913 5.88198 8.82172 0.012252 0.113737 -0.077496 18.50579 8.64679 10.15956 0.267644 0.908944 0.333028 19.13593 7.11230 10.15250 1.530223 -1.014317 0.471120 19.19198 5.34898 4.46273 0.103548 0.029155 -0.105520 18.73286 4.35273 5.73408 -0.208172 0.506205 -0.453262 ----------------------------------------------------------------------------------- total drift: -0.049029 -0.035879 0.012251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3568285975 eV energy without entropy= -383.4067059771 energy(sigma->0) = -383.37345439 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.495 0.013 2.180 2 0.673 1.507 0.017 2.196 3 0.671 1.503 0.017 2.191 4 0.672 1.496 0.013 2.181 5 0.672 1.505 0.017 2.194 6 0.671 1.502 0.017 2.190 7 0.666 0.959 0.333 1.958 8 0.673 0.961 0.321 1.955 9 0.679 0.968 0.269 1.916 10 0.680 0.992 0.243 1.914 11 0.679 0.980 0.234 1.893 12 0.665 0.960 0.335 1.961 13 0.672 0.956 0.315 1.943 14 0.673 0.964 0.276 1.913 15 0.679 0.989 0.244 1.913 16 0.678 0.961 0.223 1.861 17 1.243 2.952 0.010 4.205 18 1.235 2.972 0.005 4.211 19 1.242 2.951 0.010 4.203 20 1.245 2.943 0.010 4.199 21 1.243 2.947 0.010 4.200 22 1.235 2.979 0.005 4.218 23 1.242 2.950 0.010 4.201 24 1.245 2.948 0.011 4.203 25 0.974 2.196 0.006 3.176 26 0.965 2.230 0.014 3.210 27 0.965 2.237 0.014 3.216 28 0.975 2.206 0.006 3.186 29 0.960 2.257 0.015 3.232 30 0.966 2.229 0.014 3.209 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.153 0.001 0.000 0.154 43 0.154 0.001 0.000 0.155 44 0.152 0.001 0.000 0.153 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.159 0.004 0.000 0.163 51 0.163 0.004 0.000 0.168 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.164 61 0.153 0.006 0.000 0.159 62 0.157 0.006 0.000 0.164 63 0.151 0.001 0.000 0.151 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 0.151 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.167 0.004 0.000 0.172 70 0.172 0.005 0.000 0.177 71 0.162 0.004 0.000 0.166 72 0.157 0.004 0.000 0.161 -------------------------------------------------- tot 33.12 55.80 3.03 91.96 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 691.984 User time (sec): 621.001 System time (sec): 70.983 Elapsed time (sec): 694.198 Maximum memory used (kb): 1307420. Average memory used (kb): N/A Minor page faults: 388858 Major page faults: 0 Voluntary context switches: 13132