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 05:03:07 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 0.222 0.526 0.337- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.274 0.395 0.288- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.144 0.454 0.238- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.642 0.476- 53 1.10 52 1.10 12 1.85 13 1.86 5 0.551 0.585 0.494- 57 1.10 55 1.11 56 1.12 12 1.84 6 0.588 0.777 0.475- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.276 0.489 0.295- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.175 0.534 0.256- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.367 0.538 0.371- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.452 0.471 0.362- 45 1.48 44 1.51 25 1.73 27 1.76 11 0.381 0.420 0.497- 47 1.50 46 1.50 26 1.72 25 1.76 12 0.604 0.578 0.433- 22 1.64 21 1.66 5 1.84 4 1.85 13 0.637 0.728 0.430- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.629 0.423 0.424- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.564 0.322 0.354- 65 1.49 66 1.50 30 1.73 28 1.75 16 0.559 0.368 0.549- 67 1.49 68 1.49 29 1.72 28 1.77 17 0.288 0.521 0.197- 33 0.98 7 1.65 18 0.315 0.510 0.367- 9 1.65 7 1.65 19 0.200 0.560 0.162- 40 0.97 8 1.68 20 0.140 0.595 0.283- 41 0.97 8 1.67 21 0.595 0.586 0.324- 54 0.98 12 1.66 22 0.621 0.501 0.452- 14 1.64 12 1.64 23 0.632 0.716 0.320- 61 0.97 13 1.68 24 0.684 0.770 0.446- 62 0.97 13 1.66 25 0.400 0.473 0.411- 10 1.73 9 1.75 11 1.76 26 0.352 0.458 0.582- 49 1.02 48 1.02 11 1.72 27 0.464 0.557 0.354- 51 1.02 50 1.06 10 1.76 28 0.584 0.371 0.442- 14 1.74 15 1.75 16 1.77 29 0.595 0.387 0.635- 70 1.02 69 1.02 16 1.72 30 0.599 0.259 0.316- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.396- 1 1.10 32 0.230 0.576 0.361- 1 1.11 33 0.263 0.542 0.167- 17 0.98 34 0.269 0.372 0.354- 2 1.10 35 0.306 0.376 0.262- 2 1.10 36 0.247 0.378 0.244- 2 1.10 37 0.117 0.461 0.188- 3 1.10 38 0.128 0.437 0.301- 3 1.10 39 0.166 0.414 0.215- 3 1.10 40 0.181 0.583 0.119- 19 0.97 41 0.112 0.583 0.309- 20 0.97 42 0.383 0.558 0.281- 9 1.49 43 0.366 0.597 0.433- 9 1.50 44 0.480 0.426 0.420- 10 1.51 45 0.457 0.448 0.268- 10 1.48 46 0.350 0.370 0.456- 11 1.50 47 0.421 0.386 0.535- 11 1.50 48 0.321 0.475 0.570- 26 1.02 49 0.368 0.489 0.626- 26 1.02 50 0.495 0.565 0.325- 27 1.06 51 0.462 0.580 0.415- 27 1.02 52 0.635 0.642 0.548- 4 1.10 53 0.678 0.624 0.465- 4 1.10 54 0.607 0.626 0.297- 21 0.98 55 0.550 0.579 0.567- 5 1.11 56 0.537 0.538 0.464- 5 1.12 57 0.531 0.628 0.473- 5 1.10 58 0.588 0.828 0.446- 6 1.10 59 0.590 0.783 0.548- 6 1.10 60 0.556 0.753 0.460- 6 1.10 61 0.640 0.753 0.282- 23 0.97 62 0.684 0.804 0.491- 24 0.97 63 0.641 0.418 0.327- 14 1.50 64 0.669 0.403 0.479- 14 1.49 65 0.522 0.290 0.387- 15 1.49 66 0.556 0.365 0.274- 15 1.50 67 0.522 0.418 0.557- 16 1.49 68 0.542 0.298 0.561- 16 1.49 69 0.601 0.435 0.651- 29 1.02 70 0.622 0.358 0.649- 29 1.02 71 0.624 0.271 0.272- 30 1.02 72 0.609 0.222 0.357- 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) 0.221877520 0.525631930 0.337016500 0.273896650 0.395354130 0.288405700 0.143719170 0.454451600 0.238306750 0.643080010 0.641947750 0.475742050 0.550507200 0.584552630 0.493957190 0.588452760 0.777085380 0.475304690 0.275620940 0.488538520 0.295085240 0.175281380 0.534140290 0.256096400 0.366624840 0.537888540 0.370611290 0.451985440 0.470913080 0.361512970 0.380991380 0.420067530 0.496702910 0.603743120 0.578419500 0.433484790 0.636822590 0.727859510 0.430200820 0.629467290 0.423180070 0.424373240 0.564306820 0.322086380 0.353969880 0.559174550 0.368046690 0.549125850 0.288308060 0.521207150 0.197082580 0.314980010 0.509804630 0.366700830 0.199765480 0.560441340 0.161951750 0.139851170 0.594983940 0.283422180 0.594824830 0.585819880 0.324451440 0.620608330 0.501400550 0.451602990 0.632013200 0.715975000 0.320055020 0.684024590 0.769847740 0.445543410 0.400107610 0.473072940 0.411301190 0.352280790 0.458232060 0.582157210 0.463504160 0.557229720 0.354155450 0.583732830 0.371436460 0.442241150 0.594772110 0.386743260 0.635265900 0.598984410 0.259414280 0.315903840 0.210317620 0.497041630 0.395543620 0.229879620 0.576450660 0.361109620 0.262948380 0.541831230 0.166537800 0.268684220 0.372283920 0.354144020 0.305585730 0.376264810 0.261633190 0.247118430 0.378409990 0.243639090 0.117186540 0.460712890 0.188307800 0.128138830 0.436820000 0.300546940 0.166018910 0.414474940 0.214778150 0.181129420 0.583105810 0.118696060 0.111502970 0.582518520 0.309308430 0.382870150 0.557546710 0.280738700 0.366383330 0.596709960 0.432590270 0.480177150 0.426413340 0.420146300 0.456793230 0.447683130 0.268194930 0.349604920 0.370219240 0.456260780 0.421205240 0.386436230 0.534971760 0.320755930 0.475215030 0.570458840 0.368330020 0.489161140 0.625550320 0.495056000 0.565463850 0.324787480 0.461648260 0.579584540 0.415447730 0.635381790 0.641824550 0.547757400 0.677507500 0.624337680 0.464504740 0.607490390 0.626045750 0.297145680 0.549880290 0.579383200 0.567323870 0.536961140 0.537731790 0.464032550 0.531142890 0.628184210 0.472611720 0.587648010 0.827560550 0.445882110 0.590441240 0.782840860 0.548203770 0.556279980 0.753186380 0.460143680 0.639541990 0.753425800 0.281728310 0.684009140 0.804110710 0.491286950 0.640648960 0.418471150 0.326946060 0.668620860 0.402984340 0.479144780 0.522414060 0.290228830 0.386737240 0.555984420 0.365333560 0.274230690 0.522385820 0.417558280 0.557453070 0.541857300 0.298494870 0.560502040 0.600762860 0.435489540 0.650824010 0.621738870 0.357740180 0.649277690 0.623698340 0.270628810 0.271976410 0.608637880 0.221621880 0.356972320 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) 0.22187752 0.52563193 0.33701650 0.27389665 0.39535413 0.28840570 0.14371917 0.45445160 0.23830675 0.64308001 0.64194775 0.47574205 0.55050720 0.58455263 0.49395719 0.58845276 0.77708538 0.47530469 0.27562094 0.48853852 0.29508524 0.17528138 0.53414029 0.25609640 0.36662484 0.53788854 0.37061129 0.45198544 0.47091308 0.36151297 0.38099138 0.42006753 0.49670291 0.60374312 0.57841950 0.43348479 0.63682259 0.72785951 0.43020082 0.62946729 0.42318007 0.42437324 0.56430682 0.32208638 0.35396988 0.55917455 0.36804669 0.54912585 0.28830806 0.52120715 0.19708258 0.31498001 0.50980463 0.36670083 0.19976548 0.56044134 0.16195175 0.13985117 0.59498394 0.28342218 0.59482483 0.58581988 0.32445144 0.62060833 0.50140055 0.45160299 0.63201320 0.71597500 0.32005502 0.68402459 0.76984774 0.44554341 0.40010761 0.47307294 0.41130119 0.35228079 0.45823206 0.58215721 0.46350416 0.55722972 0.35415545 0.58373283 0.37143646 0.44224115 0.59477211 0.38674326 0.63526590 0.59898441 0.25941428 0.31590384 0.21031762 0.49704163 0.39554362 0.22987962 0.57645066 0.36110962 0.26294838 0.54183123 0.16653780 0.26868422 0.37228392 0.35414402 0.30558573 0.37626481 0.26163319 0.24711843 0.37840999 0.24363909 0.11718654 0.46071289 0.18830780 0.12813883 0.43682000 0.30054694 0.16601891 0.41447494 0.21477815 0.18112942 0.58310581 0.11869606 0.11150297 0.58251852 0.30930843 0.38287015 0.55754671 0.28073870 0.36638333 0.59670996 0.43259027 0.48017715 0.42641334 0.42014630 0.45679323 0.44768313 0.26819493 0.34960492 0.37021924 0.45626078 0.42120524 0.38643623 0.53497176 0.32075593 0.47521503 0.57045884 0.36833002 0.48916114 0.62555032 0.49505600 0.56546385 0.32478748 0.46164826 0.57958454 0.41544773 0.63538179 0.64182455 0.54775740 0.67750750 0.62433768 0.46450474 0.60749039 0.62604575 0.29714568 0.54988029 0.57938320 0.56732387 0.53696114 0.53773179 0.46403255 0.53114289 0.62818421 0.47261172 0.58764801 0.82756055 0.44588211 0.59044124 0.78284086 0.54820377 0.55627998 0.75318638 0.46014368 0.63954199 0.75342580 0.28172831 0.68400914 0.80411071 0.49128695 0.64064896 0.41847115 0.32694606 0.66862086 0.40298434 0.47914478 0.52241406 0.29022883 0.38673724 0.55598442 0.36533356 0.27423069 0.52238582 0.41755828 0.55745307 0.54185730 0.29849487 0.56050204 0.60076286 0.43548954 0.65082401 0.62173887 0.35774018 0.64927769 0.62369834 0.27062881 0.27197641 0.60863788 0.22162188 0.35697232 position of ions in cartesian coordinates (Angst): 6.65632560 10.51263860 5.05524750 8.21689950 7.90708260 4.32608550 4.31157510 9.08903200 3.57460125 19.29240030 12.83895500 7.13613075 16.51521600 11.69105260 7.40935785 17.65358280 15.54170760 7.12957035 8.26862820 9.77077040 4.42627860 5.25844140 10.68280580 3.84144600 10.99874520 10.75777080 5.55916935 13.55956320 9.41826160 5.42269455 11.42974140 8.40135060 7.45054365 18.11229360 11.56839000 6.50227185 19.10467770 14.55719020 6.45301230 18.88401870 8.46360140 6.36559860 16.92920460 6.44172760 5.30954820 16.77523650 7.36093380 8.23688775 8.64924180 10.42414300 2.95623870 9.44940030 10.19609260 5.50051245 5.99296440 11.20882680 2.42927625 4.19553510 11.89967880 4.25133270 17.84474490 11.71639760 4.86677160 18.61824990 10.02801100 6.77404485 18.96039600 14.31950000 4.80082530 20.52073770 15.39695480 6.68315115 12.00322830 9.46145880 6.16951785 10.56842370 9.16464120 8.73235815 13.90512480 11.14459440 5.31233175 17.51198490 7.42872920 6.63361725 17.84316330 7.73486520 9.52898850 17.96953230 5.18828560 4.73855760 6.30952860 9.94083260 5.93315430 6.89638860 11.52901320 5.41664430 7.88845140 10.83662460 2.49806700 8.06052660 7.44567840 5.31216030 9.16757190 7.52529620 3.92449785 7.41355290 7.56819980 3.65458635 3.51559620 9.21425780 2.82461700 3.84416490 8.73640000 4.50820410 4.98056730 8.28949880 3.22167225 5.43388260 11.66211620 1.78044090 3.34508910 11.65037040 4.63962645 11.48610450 11.15093420 4.21108050 10.99149990 11.93419920 6.48885405 14.40531450 8.52826680 6.30219450 13.70379690 8.95366260 4.02292395 10.48814760 7.40438480 6.84391170 12.63615720 7.72872460 8.02457640 9.62267790 9.50430060 8.55688260 11.04990060 9.78322280 9.38325480 14.85168000 11.30927700 4.87181220 13.84944780 11.59169080 6.23171595 19.06145370 12.83649100 8.21636100 20.32522500 12.48675360 6.96757110 18.22471170 12.52091500 4.45718520 16.49640870 11.58766400 8.50985805 16.10883420 10.75463580 6.96048825 15.93428670 12.56368420 7.08917580 17.62944030 16.55121100 6.68823165 17.71323720 15.65681720 8.22305655 16.68839940 15.06372760 6.90215520 19.18625970 15.06851600 4.22592465 20.52027420 16.08221420 7.36930425 19.21946880 8.36942300 4.90419090 20.05862580 8.05968680 7.18717170 15.67242180 5.80457660 5.80105860 16.67953260 7.30667120 4.11346035 15.67157460 8.35116560 8.36179605 16.25571900 5.96989740 8.40753060 18.02288580 8.70979080 9.76236015 18.65216610 7.15480360 9.73916535 18.71095020 5.41257620 4.07964615 18.25913640 4.43243760 5.35458480 -------------------------------------------------------------------------------------------------------- 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 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448597E+04 (-0.4424001E+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 = 15295.72161019 -Hartree energ DENC = -20813.22698232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27576163 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01013105 eigenvalues EBANDS = -1104.03305354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.59741919 eV energy without entropy = 1448.58728815 energy(sigma->0) = 1448.59404218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217163E+04 (-0.1141848E+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 = 15295.72161019 -Hartree energ DENC = -20813.22698232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27576163 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03840931 eigenvalues EBANDS = -2321.22482917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.43392182 eV energy without entropy = 231.39551252 energy(sigma->0) = 231.42111872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5950991E+03 (-0.5915859E+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 = 15295.72161019 -Hartree energ DENC = -20813.22698232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27576163 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01656279 eigenvalues EBANDS = -2916.30211265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.66520817 eV energy without entropy = -363.68177096 energy(sigma->0) = -363.67072910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6889392E+02 (-0.6864183E+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 = 15295.72161019 -Hartree energ DENC = -20813.22698232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27576163 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03119095 eigenvalues EBANDS = -2985.21066543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.55913279 eV energy without entropy = -432.59032374 energy(sigma->0) = -432.56952977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1560970E+01 (-0.1557895E+01) number of electron 183.9999978 magnetization augmentation part 8.2690409 magnetization Broyden mixing: rms(total) = 0.42585E+01 rms(broyden)= 0.42561E+01 rms(prec ) = 0.44181E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -20813.22698232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27576163 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03199733 eigenvalues EBANDS = -2986.77244184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.12010282 eV energy without entropy = -434.15210015 energy(sigma->0) = -434.13076860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4563208E+02 (-0.1483902E+02) number of electron 183.9999976 magnetization augmentation part 6.3667778 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1486 1.1486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21240.77974067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.45441626 PAW double counting = 10130.32590817 -9984.82368211 entropy T*S EENTRO = 0.03963046 eigenvalues EBANDS = -2533.66787381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.48802593 eV energy without entropy = -388.52765638 energy(sigma->0) = -388.50123608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3418943E+01 (-0.1286010E+01) number of electron 183.9999975 magnetization augmentation part 6.0874560 magnetization Broyden mixing: rms(total) = 0.10389E+01 rms(broyden)= 0.10387E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.2865 1.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21382.22745970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.50926015 PAW double counting = 15019.79122661 -14874.99191086 entropy T*S EENTRO = 0.02600653 eigenvalues EBANDS = -2396.13952166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.06908315 eV energy without entropy = -385.09508967 energy(sigma->0) = -385.07775199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459389E+01 (-0.2089894E+00) number of electron 183.9999974 magnetization augmentation part 6.1750246 magnetization Broyden mixing: rms(total) = 0.43105E+00 rms(broyden)= 0.43100E+00 rms(prec ) = 0.45042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 2.2564 1.0691 1.0691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21457.25790699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.52313735 PAW double counting = 17272.62193791 -17128.04506731 entropy T*S EENTRO = 0.04154652 eigenvalues EBANDS = -2323.45665758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60969431 eV energy without entropy = -383.65124083 energy(sigma->0) = -383.62354315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5569252E+00 (-0.7600406E-01) number of electron 183.9999974 magnetization augmentation part 6.1568302 magnetization Broyden mixing: rms(total) = 0.11142E+00 rms(broyden)= 0.11126E+00 rms(prec ) = 0.13140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 2.3152 1.0610 1.0610 0.8501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21539.99113146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.54785657 PAW double counting = 18930.43987266 -18786.15180216 entropy T*S EENTRO = 0.05112645 eigenvalues EBANDS = -2243.91200697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05276912 eV energy without entropy = -383.10389558 energy(sigma->0) = -383.06981127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.7266184E-01 (-0.1097356E-01) number of electron 183.9999974 magnetization augmentation part 6.1413346 magnetization Broyden mixing: rms(total) = 0.74910E-01 rms(broyden)= 0.74854E-01 rms(prec ) = 0.92639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 2.2582 1.3549 1.0269 1.0269 0.7123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21560.05373527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14872139 PAW double counting = 19036.28018969 -18891.97940723 entropy T*S EENTRO = 0.04982497 eigenvalues EBANDS = -2224.38901663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98010729 eV energy without entropy = -383.02993226 energy(sigma->0) = -382.99671561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2749577E-01 (-0.3420130E-02) number of electron 183.9999974 magnetization augmentation part 6.1393131 magnetization Broyden mixing: rms(total) = 0.53199E-01 rms(broyden)= 0.53161E-01 rms(prec ) = 0.69594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 2.1113 2.1113 1.1196 1.1196 0.8306 0.5998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21575.57967835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39695818 PAW double counting = 19025.09759113 -18880.73650788 entropy T*S EENTRO = 0.05260049 eigenvalues EBANDS = -2209.14689088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95261152 eV energy without entropy = -383.00521201 energy(sigma->0) = -382.97014502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2530502E-01 (-0.2968024E-02) number of electron 183.9999974 magnetization augmentation part 6.1372662 magnetization Broyden mixing: rms(total) = 0.41161E-01 rms(broyden)= 0.41092E-01 rms(prec ) = 0.54950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 2.3740 2.3740 1.0596 1.0596 0.9229 0.9229 0.4952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21595.74394911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72501406 PAW double counting = 19016.04086839 -18871.61803002 entropy T*S EENTRO = 0.05037211 eigenvalues EBANDS = -2189.34489771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92730650 eV energy without entropy = -382.97767861 energy(sigma->0) = -382.94409720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.6294380E-02 (-0.3640634E-02) number of electron 183.9999974 magnetization augmentation part 6.1370408 magnetization Broyden mixing: rms(total) = 0.43042E-01 rms(broyden)= 0.42900E-01 rms(prec ) = 0.53093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 2.5960 2.5960 1.1123 1.1123 0.9471 0.7317 0.7317 0.4312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21610.17096888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95199658 PAW double counting = 19005.75147037 -18861.30508626 entropy T*S EENTRO = 0.05476314 eigenvalues EBANDS = -2175.16650285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92101212 eV energy without entropy = -382.97577526 energy(sigma->0) = -382.93926650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3256111E-02 (-0.1836134E-02) number of electron 183.9999974 magnetization augmentation part 6.1340582 magnetization Broyden mixing: rms(total) = 0.30706E-01 rms(broyden)= 0.30547E-01 rms(prec ) = 0.38774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 3.0195 2.5308 1.1068 1.1068 0.9185 0.9185 0.8589 0.6186 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21620.37972600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09587685 PAW double counting = 18999.33614320 -18854.87068510 entropy T*S EENTRO = 0.05134817 eigenvalues EBANDS = -2165.11402891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91775601 eV energy without entropy = -382.96910417 energy(sigma->0) = -382.93487206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4451739E-02 (-0.1266079E-02) number of electron 183.9999974 magnetization augmentation part 6.1333372 magnetization Broyden mixing: rms(total) = 0.12160E-01 rms(broyden)= 0.12106E-01 rms(prec ) = 0.19000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 3.5861 2.5022 1.4641 1.1542 1.1542 0.9056 0.9056 0.8516 0.5569 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21630.94469047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21160903 PAW double counting = 18980.90049144 -18836.42529428 entropy T*S EENTRO = 0.05163312 eigenvalues EBANDS = -2154.67927239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92220775 eV energy without entropy = -382.97384087 energy(sigma->0) = -382.93941879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1129037E-01 (-0.5111161E-03) number of electron 183.9999974 magnetization augmentation part 6.1322948 magnetization Broyden mixing: rms(total) = 0.92591E-02 rms(broyden)= 0.92430E-02 rms(prec ) = 0.12998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 4.3141 2.5163 2.0193 1.1644 1.0213 1.0213 0.9233 0.9233 0.7670 0.5400 0.3772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21642.28395545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29982168 PAW double counting = 18959.53850879 -18815.05733466 entropy T*S EENTRO = 0.05231203 eigenvalues EBANDS = -2143.44616629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93349812 eV energy without entropy = -382.98581015 energy(sigma->0) = -382.95093546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9297270E-02 (-0.2835098E-03) number of electron 183.9999974 magnetization augmentation part 6.1325480 magnetization Broyden mixing: rms(total) = 0.51678E-02 rms(broyden)= 0.51581E-02 rms(prec ) = 0.75073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4873 5.2200 2.4467 2.4467 1.1086 1.0766 1.0766 0.9841 0.9841 0.7946 0.7946 0.5378 0.3766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21648.70783512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32941206 PAW double counting = 18949.58967059 -18805.10553129 entropy T*S EENTRO = 0.05180069 eigenvalues EBANDS = -2137.06362812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94279539 eV energy without entropy = -382.99459608 energy(sigma->0) = -382.96006229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8456709E-02 (-0.9270545E-04) number of electron 183.9999974 magnetization augmentation part 6.1327801 magnetization Broyden mixing: rms(total) = 0.57847E-02 rms(broyden)= 0.57793E-02 rms(prec ) = 0.70561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4819 5.5206 2.5257 2.5257 1.2595 1.2595 1.0247 1.0247 0.9560 0.7879 0.7879 0.6655 0.5500 0.3773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21652.12330003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33817271 PAW double counting = 18951.39853868 -18806.91386124 entropy T*S EENTRO = 0.05214030 eigenvalues EBANDS = -2133.66625831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95125210 eV energy without entropy = -383.00339240 energy(sigma->0) = -382.96863220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5428818E-02 (-0.2307519E-04) number of electron 183.9999974 magnetization augmentation part 6.1327384 magnetization Broyden mixing: rms(total) = 0.44296E-02 rms(broyden)= 0.44262E-02 rms(prec ) = 0.54051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 5.9762 2.9456 2.4039 1.4091 1.4091 1.2762 1.0125 1.0125 0.9089 0.9089 0.6986 0.3769 0.5523 0.5176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21653.22209016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33604103 PAW double counting = 18957.05216006 -18812.56783146 entropy T*S EENTRO = 0.05201925 eigenvalues EBANDS = -2132.57029543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95668092 eV energy without entropy = -383.00870016 energy(sigma->0) = -382.97402067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6714268E-02 (-0.3646863E-04) number of electron 183.9999974 magnetization augmentation part 6.1324476 magnetization Broyden mixing: rms(total) = 0.23680E-02 rms(broyden)= 0.23625E-02 rms(prec ) = 0.30403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5952 6.8023 3.2854 2.2920 2.2920 1.2149 1.2149 1.0326 1.0326 0.8711 0.8711 0.8814 0.7609 0.5399 0.3769 0.4593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21654.28086300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32582454 PAW double counting = 18963.09456754 -18818.61009764 entropy T*S EENTRO = 0.05199060 eigenvalues EBANDS = -2131.50813301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96339518 eV energy without entropy = -383.01538579 energy(sigma->0) = -382.98072539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3617285E-02 (-0.2067317E-04) number of electron 183.9999974 magnetization augmentation part 6.1323589 magnetization Broyden mixing: rms(total) = 0.19328E-02 rms(broyden)= 0.19269E-02 rms(prec ) = 0.23106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6065 7.1108 3.4478 2.2905 2.2905 1.2390 1.2390 1.1074 1.1074 0.9713 0.9713 0.8799 0.8799 0.7923 0.5381 0.3770 0.4613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21654.86276954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32053027 PAW double counting = 18965.99433283 -18821.50907174 entropy T*S EENTRO = 0.05189367 eigenvalues EBANDS = -2130.92524374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96701247 eV energy without entropy = -383.01890614 energy(sigma->0) = -382.98431036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2014353E-02 (-0.9315861E-05) number of electron 183.9999974 magnetization augmentation part 6.1322858 magnetization Broyden mixing: rms(total) = 0.13068E-02 rms(broyden)= 0.13058E-02 rms(prec ) = 0.15992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6471 7.4140 3.8868 2.4024 2.4024 1.5023 1.5023 0.9547 0.9547 1.0715 1.0715 0.9544 0.8845 0.8845 0.7355 0.5381 0.3770 0.4639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21655.07438250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31766839 PAW double counting = 18965.42554471 -18820.94023238 entropy T*S EENTRO = 0.05187314 eigenvalues EBANDS = -2130.71281397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96902682 eV energy without entropy = -383.02089996 energy(sigma->0) = -382.98631787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1458301E-02 (-0.6020196E-05) number of electron 183.9999974 magnetization augmentation part 6.1322619 magnetization Broyden mixing: rms(total) = 0.75168E-03 rms(broyden)= 0.75082E-03 rms(prec ) = 0.93027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6880 7.8415 4.3615 2.5072 2.5072 1.5241 1.5241 1.0559 1.0559 1.0482 1.0482 1.0910 0.8913 0.8913 0.9027 0.7566 0.5381 0.3770 0.4633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21655.21032834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31527772 PAW double counting = 18965.28711443 -18820.80187891 entropy T*S EENTRO = 0.05190880 eigenvalues EBANDS = -2130.57589462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97048512 eV energy without entropy = -383.02239393 energy(sigma->0) = -382.98778806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6906619E-03 (-0.2510628E-05) number of electron 183.9999974 magnetization augmentation part 6.1322666 magnetization Broyden mixing: rms(total) = 0.40500E-03 rms(broyden)= 0.40362E-03 rms(prec ) = 0.54109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7404 8.1582 4.9758 2.6197 2.6197 1.5811 1.5001 1.5001 1.0319 1.0319 1.1193 1.1193 0.9112 0.9112 0.9294 0.9294 0.7506 0.5381 0.3770 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21655.29331276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31448309 PAW double counting = 18965.27254634 -18820.78731929 entropy T*S EENTRO = 0.05193595 eigenvalues EBANDS = -2130.49282490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97117579 eV energy without entropy = -383.02311174 energy(sigma->0) = -382.98848777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4206504E-03 (-0.1610509E-05) number of electron 183.9999974 magnetization augmentation part 6.1322566 magnetization Broyden mixing: rms(total) = 0.31901E-03 rms(broyden)= 0.31839E-03 rms(prec ) = 0.39487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7551 8.3609 5.2701 2.8135 2.5079 1.9645 1.2453 1.2453 1.2879 1.2879 1.1487 1.1487 1.0077 1.0077 0.8964 0.8964 0.8799 0.7551 0.5381 0.3770 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21655.33490007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31430253 PAW double counting = 18964.90122854 -18820.41601857 entropy T*S EENTRO = 0.05191334 eigenvalues EBANDS = -2130.45143799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97159644 eV energy without entropy = -383.02350977 energy(sigma->0) = -382.98890088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1573835E-03 (-0.4549502E-06) number of electron 183.9999974 magnetization augmentation part 6.1322697 magnetization Broyden mixing: rms(total) = 0.22063E-03 rms(broyden)= 0.22012E-03 rms(prec ) = 0.27732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7712 8.4925 5.4740 3.0939 2.5456 1.8953 1.7133 1.4375 1.4375 1.0271 1.0271 1.0667 1.0667 0.9218 0.9218 1.0441 0.9489 0.9489 0.7535 0.3770 0.5381 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21655.35657049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31441903 PAW double counting = 18964.61720455 -18820.13205300 entropy T*S EENTRO = 0.05193448 eigenvalues EBANDS = -2130.43000418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97175382 eV energy without entropy = -383.02368830 energy(sigma->0) = -382.98906531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1037819E-03 (-0.4110950E-06) number of electron 183.9999974 magnetization augmentation part 6.1322643 magnetization Broyden mixing: rms(total) = 0.18194E-03 rms(broyden)= 0.18143E-03 rms(prec ) = 0.21571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7829 8.5141 5.8825 3.3061 2.5055 2.0109 2.0109 1.3202 1.3202 1.2179 1.2179 1.1310 1.1310 1.0064 1.0064 0.8956 0.8956 0.9270 0.7912 0.7542 0.5381 0.3770 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21655.36953276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31434611 PAW double counting = 18964.34272606 -18819.85752601 entropy T*S EENTRO = 0.05191631 eigenvalues EBANDS = -2130.41710310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97185760 eV energy without entropy = -383.02377391 energy(sigma->0) = -382.98916304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4469558E-04 (-0.1730158E-06) number of electron 183.9999974 magnetization augmentation part 6.1322651 magnetization Broyden mixing: rms(total) = 0.91931E-04 rms(broyden)= 0.91761E-04 rms(prec ) = 0.11431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8242 8.6526 6.2182 3.8665 2.5471 2.5471 1.6518 1.6518 1.3952 1.3952 1.2442 1.0122 1.0122 1.0837 1.0837 0.9146 0.9146 0.9047 0.9047 0.8193 0.7579 0.3770 0.5381 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21655.37764086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31437923 PAW double counting = 18964.42915557 -18819.94398435 entropy T*S EENTRO = 0.05192660 eigenvalues EBANDS = -2130.40905427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97190230 eV energy without entropy = -383.02382889 energy(sigma->0) = -382.98921116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2973556E-04 (-0.1419968E-06) number of electron 183.9999974 magnetization augmentation part 6.1322607 magnetization Broyden mixing: rms(total) = 0.61309E-04 rms(broyden)= 0.61245E-04 rms(prec ) = 0.74499E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8441 8.6946 6.5980 4.2191 2.7164 2.5122 1.7303 1.7303 1.3308 1.3308 1.4867 1.0146 1.0146 1.1144 1.1144 1.0251 1.0251 0.9009 0.9009 0.8334 0.8334 0.7537 0.3770 0.5381 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21655.38871395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31447185 PAW double counting = 18964.45776371 -18819.97262001 entropy T*S EENTRO = 0.05192329 eigenvalues EBANDS = -2130.39807270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97193203 eV energy without entropy = -383.02385532 energy(sigma->0) = -382.98923979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1348562E-04 (-0.6037407E-07) number of electron 183.9999974 magnetization augmentation part 6.1322649 magnetization Broyden mixing: rms(total) = 0.42930E-04 rms(broyden)= 0.42872E-04 rms(prec ) = 0.52711E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8525 8.7221 6.8850 4.5259 2.8404 2.4886 2.0210 1.3474 1.3474 1.5394 1.5394 1.0145 1.0145 1.1719 1.1719 1.1123 1.1123 0.9041 0.9041 0.8782 0.8782 0.7582 0.7582 0.3770 0.5381 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21655.39076695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31437341 PAW double counting = 18964.49431500 -18820.00915545 entropy T*S EENTRO = 0.05192674 eigenvalues EBANDS = -2130.39595405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97194552 eV energy without entropy = -383.02387225 energy(sigma->0) = -382.98925443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7096256E-05 (-0.3193860E-07) number of electron 183.9999974 magnetization augmentation part 6.1322649 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15295.72161019 -Hartree energ DENC = -21655.39318956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31436984 PAW double counting = 18964.53869945 -18820.05352743 entropy T*S EENTRO = 0.05192571 eigenvalues EBANDS = -2130.39354642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97195261 eV energy without entropy = -383.02387832 energy(sigma->0) = -382.98926118 -------------------------------------------------------------------------------------------------------- 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 -57.5222 2 -57.3814 3 -57.9324 4 -57.6667 5 -57.5403 6 -58.0904 7 -92.9918 8 -93.4706 9 -92.9530 10 -92.7540 11 -92.7699 12 -93.1387 13 -93.6353 14 -93.1492 15 -92.8151 16 -92.7894 17 -79.3149 18 -79.6041 19 -80.3904 20 -80.2017 21 -79.5929 22 -79.8424 23 -80.5255 24 -80.3212 25 -71.9222 26 -72.2371 27 -72.1402 28 -71.9623 29 -72.1873 30 -72.3215 31 -41.6544 32 -41.5531 33 -43.3768 34 -41.1798 35 -41.1387 36 -41.2428 37 -41.7314 38 -41.7637 39 -41.6982 40 -44.7289 41 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0.170E-04 -.458E-05 0.310E+02 -.962E+00 -.319E+02 -.334E+02 0.304E+01 0.322E+02 0.233E+01 -.204E+01 -.269E+00 -.310E-04 0.127E-04 -.169E-04 0.159E+02 0.597E+02 -.258E+02 -.169E+02 -.625E+02 0.261E+02 0.110E+01 0.284E+01 -.378E+00 -.165E-04 -.170E-04 -.187E-04 -.298E+02 -.570E+02 -.570E+02 0.310E+02 0.638E+02 0.587E+02 -.119E+01 -.684E+01 -.171E+01 0.106E-04 0.501E-04 0.197E-05 -.777E+02 0.580E+02 -.462E+02 0.834E+02 -.620E+02 0.478E+02 -.565E+01 0.413E+01 -.156E+01 0.447E-04 -.239E-04 -.960E-05 -.719E+02 0.122E+02 0.652E+02 0.770E+02 -.106E+02 -.700E+02 -.518E+01 -.155E+01 0.475E+01 0.542E-04 0.343E-04 -.293E-04 -.366E+02 0.842E+02 -.324E+02 0.385E+02 -.896E+02 0.367E+02 -.197E+01 0.540E+01 -.430E+01 0.169E-04 -.279E-04 0.485E-04 ----------------------------------------------------------------------------------------------- 0.321E+02 -.527E+02 -.321E+02 0.362E-12 0.142E-13 0.341E-12 -.321E+02 0.527E+02 0.321E+02 -.160E-03 -.440E-03 0.810E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.65633 10.51264 5.05525 -0.050367 0.006892 -0.014810 8.21690 7.90708 4.32609 -0.014456 -0.007349 -0.007576 4.31158 9.08903 3.57460 -0.006640 -0.011498 -0.001156 19.29240 12.83895 7.13613 0.122544 -0.060192 0.043887 16.51522 11.69105 7.40936 -0.269499 -0.627414 -0.198092 17.65358 15.54171 7.12957 0.069471 -0.037245 -0.024402 8.26863 9.77077 4.42628 0.024351 0.026804 0.042895 5.25844 10.68281 3.84145 -0.008234 0.010764 -0.008575 10.99875 10.75777 5.55917 -0.126880 0.007803 -0.069216 13.55956 9.41826 5.42269 0.281563 0.568708 0.404700 11.42974 8.40135 7.45054 0.013192 -0.160882 -0.231055 18.11229 11.56839 6.50227 0.007633 -0.084534 -0.293296 19.10468 14.55719 6.45301 0.046925 -0.094871 0.026906 18.88402 8.46360 6.36560 0.075853 -0.082616 -0.164242 16.92920 6.44173 5.30955 -0.151333 0.102576 -0.143069 16.77524 7.36093 8.23689 0.048633 -0.115713 -0.038500 8.64924 10.42414 2.95624 0.019805 -0.030433 0.002547 9.44940 10.19609 5.50051 -0.118859 0.024338 0.022999 5.99296 11.20883 2.42928 0.014855 -0.031741 0.056564 4.19554 11.89968 4.25133 0.031972 0.039656 -0.019624 17.84474 11.71640 4.86677 -0.038680 -0.050613 0.152334 18.61825 10.02801 6.77404 0.147568 0.105273 0.114013 18.96040 14.31950 4.80083 0.057419 0.086382 -0.007307 20.52074 15.39695 6.68315 0.035658 0.236574 0.013722 12.00323 9.46146 6.16952 -0.325268 -0.120412 -0.004419 10.56842 9.16464 8.73236 -0.080662 0.102370 -0.005797 13.90512 11.14459 5.31233 1.411361 -0.682250 -0.386540 17.51198 7.42873 6.63362 0.072100 0.140419 0.144040 17.84316 7.73487 9.52899 0.069172 0.050279 0.062639 17.96953 5.18829 4.73856 0.044969 -0.037554 0.008291 6.30953 9.94083 5.93315 -0.004612 0.002474 -0.002054 6.89639 11.52901 5.41664 0.002136 -0.019355 -0.010800 7.88845 10.83662 2.49807 -0.031664 0.016393 -0.028141 8.06053 7.44568 5.31216 -0.004551 -0.000756 0.014099 9.16757 7.52530 3.92450 0.007484 0.001597 -0.004106 7.41355 7.56820 3.65459 -0.006791 -0.017108 -0.008063 3.51560 9.21426 2.82462 -0.002328 -0.001573 -0.005846 3.84416 8.73640 4.50820 0.006369 0.010496 -0.010427 4.98057 8.28950 3.22167 -0.003473 0.003207 -0.002173 5.43388 11.66212 1.78044 -0.035870 0.032359 -0.043287 3.34509 11.65037 4.63963 -0.063010 -0.025954 0.029743 11.48610 11.15093 4.21108 -0.181062 -0.023703 -0.016765 10.99150 11.93420 6.48885 0.026606 -0.089541 -0.051187 14.40531 8.52827 6.30219 0.003578 0.162490 -0.190746 13.70380 8.95366 4.02292 -0.169849 -0.201863 -0.190815 10.48815 7.40438 6.84391 0.057446 0.053065 0.142056 12.63616 7.72872 8.02458 -0.083762 0.051399 -0.030768 9.62268 9.50430 8.55688 0.074627 -0.037296 0.019551 11.04990 9.78322 9.38325 -0.005388 -0.043540 -0.031566 14.85168 11.30928 4.87181 -1.109496 0.236444 0.534969 13.84945 11.59169 6.23172 0.306315 0.124772 -0.129994 19.06145 12.83649 8.21636 0.349218 0.113609 0.034994 20.32522 12.48675 6.96757 0.011977 0.199760 0.136998 18.22471 12.52092 4.45719 -0.041538 0.032499 0.101470 16.49641 11.58766 8.50986 0.181963 0.041600 -0.309798 16.10883 10.75464 6.96049 -0.639348 0.416471 0.429018 15.93429 12.56368 7.08918 -0.187967 -0.058804 0.046523 17.62944 16.55121 6.68823 0.014063 -0.022579 -0.000571 17.71324 15.65682 8.22306 0.014049 -0.006254 0.007251 16.68840 15.06373 6.90216 0.046838 -0.031693 -0.013369 19.18626 15.06852 4.22592 -0.014690 -0.013651 -0.010132 20.52027 16.08221 7.36930 0.038756 0.020624 -0.034694 19.21947 8.36942 4.90419 -0.015185 -0.038415 0.110187 20.05863 8.05969 7.18717 0.020657 -0.094675 -0.003812 15.67242 5.80458 5.80106 0.031460 0.001963 -0.002685 16.67953 7.30667 4.11346 0.018214 -0.067243 0.086416 15.67157 8.35117 8.36180 -0.030174 0.029847 -0.015172 16.25572 5.96990 8.40753 0.023172 0.042131 -0.005189 18.02289 8.70979 9.76236 0.006304 -0.093847 0.002256 18.65217 7.15480 9.73917 -0.013045 0.037746 -0.008697 18.71095 5.41258 4.07965 0.006190 0.015597 -0.027900 18.25914 4.43244 5.35458 -0.007783 -0.032216 0.015361 ----------------------------------------------------------------------------------- total drift: 0.030301 0.002422 0.011721 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9719526140 eV energy without entropy= -383.0238783237 energy(sigma->0) = -382.98926118 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.178 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.673 1.504 0.013 2.190 5 0.672 1.510 0.017 2.199 6 0.671 1.502 0.017 2.189 7 0.667 0.962 0.335 1.964 8 0.672 0.959 0.318 1.950 9 0.679 0.960 0.268 1.907 10 0.684 0.983 0.232 1.899 11 0.678 0.977 0.234 1.889 12 0.669 0.977 0.347 1.993 13 0.672 0.960 0.319 1.950 14 0.673 0.964 0.276 1.913 15 0.679 0.980 0.237 1.896 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.237 2.972 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.201 21 1.243 2.947 0.010 4.200 22 1.233 2.984 0.004 4.221 23 1.242 2.951 0.010 4.203 24 1.246 2.945 0.011 4.201 25 0.974 2.201 0.006 3.181 26 0.964 2.232 0.014 3.210 27 0.979 2.180 0.015 3.174 28 0.975 2.193 0.006 3.173 29 0.961 2.241 0.014 3.216 30 0.965 2.233 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.162 42 0.151 0.001 0.000 0.152 43 0.151 0.001 0.000 0.152 44 0.150 0.001 0.000 0.150 45 0.152 0.001 0.000 0.153 46 0.151 0.001 0.000 0.152 47 0.151 0.001 0.000 0.151 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.152 0.003 0.000 0.155 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.149 0.006 0.000 0.155 55 0.160 0.002 0.000 0.162 56 0.159 0.002 0.000 0.161 57 0.163 0.002 0.000 0.165 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 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 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 0.166 -------------------------------------------------- tot 33.11 55.76 3.04 91.91 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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): 691.546 User time (sec): 616.258 System time (sec): 75.288 Elapsed time (sec): 692.309 Maximum memory used (kb): 1292884. Average memory used (kb): N/A Minor page faults: 373507 Major page faults: 0 Voluntary context switches: 12481