vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 04:14:20 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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.273 0.395 0.288- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.238- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.642 0.477- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.548 0.583 0.489- 56 1.10 57 1.11 55 1.11 12 1.86 6 0.589 0.777 0.476- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.454 0.473 0.365- 44 1.51 45 1.51 27 1.72 25 1.74 11 0.381 0.420 0.496- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.603 0.578 0.433- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.637 0.728 0.431- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.565 0.322 0.354- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.510 0.366- 9 1.65 7 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.596 0.585 0.323- 54 0.98 12 1.66 22 0.620 0.501 0.452- 14 1.65 12 1.65 23 0.632 0.716 0.321- 61 0.97 13 1.68 24 0.684 0.769 0.447- 62 0.97 13 1.66 25 0.400 0.474 0.411- 10 1.74 9 1.75 11 1.76 26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73 27 0.468 0.556 0.362- 50 1.02 51 1.02 10 1.72 28 0.584 0.371 0.443- 14 1.74 16 1.76 15 1.76 29 0.595 0.387 0.636- 70 1.02 69 1.02 16 1.72 30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.395- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.166- 17 0.98 34 0.268 0.372 0.353- 2 1.10 35 0.305 0.376 0.261- 2 1.10 36 0.247 0.378 0.243- 2 1.10 37 0.117 0.461 0.188- 3 1.10 38 0.128 0.437 0.300- 3 1.10 39 0.166 0.415 0.214- 3 1.10 40 0.181 0.583 0.118- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.366 0.597 0.432- 9 1.50 44 0.480 0.424 0.421- 10 1.51 45 0.457 0.450 0.269- 10 1.51 46 0.349 0.371 0.455- 11 1.49 47 0.421 0.387 0.534- 11 1.49 48 0.320 0.475 0.570- 26 1.02 49 0.368 0.489 0.625- 26 1.02 50 0.497 0.566 0.326- 27 1.02 51 0.469 0.578 0.423- 27 1.02 52 0.635 0.642 0.549- 4 1.10 53 0.676 0.623 0.465- 4 1.10 54 0.608 0.626 0.297- 21 0.98 55 0.548 0.577 0.562- 5 1.11 56 0.531 0.540 0.457- 5 1.10 57 0.530 0.630 0.471- 5 1.11 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.549- 6 1.10 60 0.557 0.753 0.461- 6 1.10 61 0.640 0.753 0.283- 23 0.97 62 0.684 0.804 0.492- 24 0.97 63 0.641 0.419 0.328- 14 1.49 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.387- 15 1.49 66 0.556 0.365 0.275- 15 1.49 67 0.523 0.418 0.557- 16 1.49 68 0.542 0.299 0.561- 16 1.49 69 0.601 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.624 0.271 0.273- 30 1.02 72 0.609 0.222 0.358- 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) 0.221441590 0.525707910 0.336306120 0.273419850 0.395480040 0.287588370 0.143236100 0.454516160 0.237558990 0.642224600 0.641716910 0.476508160 0.547646940 0.583255860 0.488974480 0.588870020 0.777072010 0.476114030 0.275284770 0.488685780 0.294412590 0.174815500 0.534213350 0.255368360 0.366301510 0.538117960 0.370027350 0.453533110 0.472940950 0.364919950 0.380681540 0.419952710 0.495706600 0.602588240 0.577863940 0.432611860 0.636930320 0.727617030 0.431068750 0.629828900 0.423028580 0.424729300 0.564603100 0.322131230 0.354394120 0.559590750 0.367946140 0.549672730 0.287907310 0.521514550 0.196466300 0.314798050 0.509525970 0.365719700 0.199280020 0.560340720 0.161151340 0.139391570 0.595195000 0.282485510 0.595892150 0.585277360 0.322997340 0.620307950 0.501335170 0.452450810 0.632332230 0.715876800 0.320883680 0.684299390 0.769046290 0.446715970 0.400190300 0.473740740 0.411097880 0.351832790 0.458511030 0.581275680 0.468491100 0.556158120 0.361775910 0.584236770 0.371461450 0.443324130 0.595109500 0.386779520 0.636163120 0.599562010 0.259369730 0.316823200 0.209837930 0.497122190 0.394798000 0.229351170 0.576530410 0.360408980 0.262453430 0.541924990 0.165852690 0.268225810 0.372435760 0.353397160 0.305129130 0.376417770 0.260791300 0.246636610 0.378480180 0.242822420 0.116701820 0.460747110 0.187539270 0.127671190 0.436843390 0.299765670 0.165572070 0.414599480 0.213994160 0.180689430 0.583173930 0.117875920 0.111016620 0.582739670 0.308467040 0.382751490 0.557710060 0.280135730 0.365837910 0.596855060 0.431851260 0.479784760 0.424458870 0.421052650 0.456955850 0.450286390 0.268862860 0.349347630 0.370807100 0.455183780 0.420739570 0.386550550 0.534259880 0.320285220 0.475240190 0.569567700 0.367980310 0.489243400 0.624803310 0.496611310 0.565859820 0.325977870 0.468698320 0.578013190 0.423417320 0.635214760 0.641568160 0.548754950 0.676360710 0.623107120 0.464645130 0.608436200 0.626333490 0.297432450 0.547739830 0.577203740 0.562478980 0.531297770 0.539907620 0.457182840 0.530216610 0.630166750 0.470923340 0.588108260 0.827506200 0.446733420 0.590891720 0.782752790 0.549027320 0.556737410 0.753099350 0.460967390 0.640046170 0.753318340 0.282784310 0.684411580 0.803613750 0.491881510 0.641110570 0.418506820 0.327943650 0.668968700 0.403093390 0.479861540 0.522916790 0.290169190 0.387445980 0.556493280 0.365170690 0.274984300 0.522703790 0.417512610 0.557324400 0.542344090 0.298571390 0.561208120 0.601258360 0.435497080 0.651502700 0.622064200 0.357654500 0.649838950 0.624253640 0.270556100 0.272786020 0.609197870 0.221575330 0.357983520 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) 0.22144159 0.52570791 0.33630612 0.27341985 0.39548004 0.28758837 0.14323610 0.45451616 0.23755899 0.64222460 0.64171691 0.47650816 0.54764694 0.58325586 0.48897448 0.58887002 0.77707201 0.47611403 0.27528477 0.48868578 0.29441259 0.17481550 0.53421335 0.25536836 0.36630151 0.53811796 0.37002735 0.45353311 0.47294095 0.36491995 0.38068154 0.41995271 0.49570660 0.60258824 0.57786394 0.43261186 0.63693032 0.72761703 0.43106875 0.62982890 0.42302858 0.42472930 0.56460310 0.32213123 0.35439412 0.55959075 0.36794614 0.54967273 0.28790731 0.52151455 0.19646630 0.31479805 0.50952597 0.36571970 0.19928002 0.56034072 0.16115134 0.13939157 0.59519500 0.28248551 0.59589215 0.58527736 0.32299734 0.62030795 0.50133517 0.45245081 0.63233223 0.71587680 0.32088368 0.68429939 0.76904629 0.44671597 0.40019030 0.47374074 0.41109788 0.35183279 0.45851103 0.58127568 0.46849110 0.55615812 0.36177591 0.58423677 0.37146145 0.44332413 0.59510950 0.38677952 0.63616312 0.59956201 0.25936973 0.31682320 0.20983793 0.49712219 0.39479800 0.22935117 0.57653041 0.36040898 0.26245343 0.54192499 0.16585269 0.26822581 0.37243576 0.35339716 0.30512913 0.37641777 0.26079130 0.24663661 0.37848018 0.24282242 0.11670182 0.46074711 0.18753927 0.12767119 0.43684339 0.29976567 0.16557207 0.41459948 0.21399416 0.18068943 0.58317393 0.11787592 0.11101662 0.58273967 0.30846704 0.38275149 0.55771006 0.28013573 0.36583791 0.59685506 0.43185126 0.47978476 0.42445887 0.42105265 0.45695585 0.45028639 0.26886286 0.34934763 0.37080710 0.45518378 0.42073957 0.38655055 0.53425988 0.32028522 0.47524019 0.56956770 0.36798031 0.48924340 0.62480331 0.49661131 0.56585982 0.32597787 0.46869832 0.57801319 0.42341732 0.63521476 0.64156816 0.54875495 0.67636071 0.62310712 0.46464513 0.60843620 0.62633349 0.29743245 0.54773983 0.57720374 0.56247898 0.53129777 0.53990762 0.45718284 0.53021661 0.63016675 0.47092334 0.58810826 0.82750620 0.44673342 0.59089172 0.78275279 0.54902732 0.55673741 0.75309935 0.46096739 0.64004617 0.75331834 0.28278431 0.68441158 0.80361375 0.49188151 0.64111057 0.41850682 0.32794365 0.66896870 0.40309339 0.47986154 0.52291679 0.29016919 0.38744598 0.55649328 0.36517069 0.27498430 0.52270379 0.41751261 0.55732440 0.54234409 0.29857139 0.56120812 0.60125836 0.43549708 0.65150270 0.62206420 0.35765450 0.64983895 0.62425364 0.27055610 0.27278602 0.60919787 0.22157533 0.35798352 position of ions in cartesian coordinates (Angst): 6.64324770 10.51415820 5.04459180 8.20259550 7.90960080 4.31382555 4.29708300 9.09032320 3.56338485 19.26673800 12.83433820 7.14762240 16.42940820 11.66511720 7.33461720 17.66610060 15.54144020 7.14171045 8.25854310 9.77371560 4.41618885 5.24446500 10.68426700 3.83052540 10.98904530 10.76235920 5.55041025 13.60599330 9.45881900 5.47379925 11.42044620 8.39905420 7.43559900 18.07764720 11.55727880 6.48917790 19.10790960 14.55234060 6.46603125 18.89486700 8.46057160 6.37093950 16.93809300 6.44262460 5.31591180 16.78772250 7.35892280 8.24509095 8.63721930 10.43029100 2.94699450 9.44394150 10.19051940 5.48579550 5.97840060 11.20681440 2.41727010 4.18174710 11.90390000 4.23728265 17.87676450 11.70554720 4.84496010 18.60923850 10.02670340 6.78676215 18.96996690 14.31753600 4.81325520 20.52898170 15.38092580 6.70073955 12.00570900 9.47481480 6.16646820 10.55498370 9.17022060 8.71913520 14.05473300 11.12316240 5.42663865 17.52710310 7.42922900 6.64986195 17.85328500 7.73559040 9.54244680 17.98686030 5.18739460 4.75234800 6.29513790 9.94244380 5.92197000 6.88053510 11.53060820 5.40613470 7.87360290 10.83849980 2.48779035 8.04677430 7.44871520 5.30095740 9.15387390 7.52835540 3.91186950 7.39909830 7.56960360 3.64233630 3.50105460 9.21494220 2.81308905 3.83013570 8.73686780 4.49648505 4.96716210 8.29198960 3.20991240 5.42068290 11.66347860 1.76813880 3.33049860 11.65479340 4.62700560 11.48254470 11.15420120 4.20203595 10.97513730 11.93710120 6.47776890 14.39354280 8.48917740 6.31578975 13.70867550 9.00572780 4.03294290 10.48042890 7.41614200 6.82775670 12.62218710 7.73101100 8.01389820 9.60855660 9.50480380 8.54351550 11.03940930 9.78486800 9.37204965 14.89833930 11.31719640 4.88966805 14.06094960 11.56026380 6.35125980 19.05644280 12.83136320 8.23132425 20.29082130 12.46214240 6.96967695 18.25308600 12.52666980 4.46148675 16.43219490 11.54407480 8.43718470 15.93893310 10.79815240 6.85774260 15.90649830 12.60333500 7.06385010 17.64324780 16.55012400 6.70100130 17.72675160 15.65505580 8.23540980 16.70212230 15.06198700 6.91451085 19.20138510 15.06636680 4.24176465 20.53234740 16.07227500 7.37822265 19.23331710 8.37013640 4.91915475 20.06906100 8.06186780 7.19792310 15.68750370 5.80338380 5.81168970 16.69479840 7.30341380 4.12476450 15.68111370 8.35025220 8.35986600 16.27032270 5.97142780 8.41812180 18.03775080 8.70994160 9.77254050 18.66192600 7.15309000 9.74758425 18.72760920 5.41112200 4.09179030 18.27593610 4.43150660 5.36975280 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2385 Maximum index for augmentation-charges 1431 (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) : 0.1449609E+04 (-0.4423593E+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 = 15303.32686458 -Hartree energ DENC = -20820.60298621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.31618726 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01165144 eigenvalues EBANDS = -1103.26955795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.60880842 eV energy without entropy = 1449.62045987 energy(sigma->0) = 1449.61269224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216494E+04 (-0.1141084E+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 = 15303.32686458 -Hartree energ DENC = -20820.60298621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.31618726 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05585167 eigenvalues EBANDS = -2319.83127570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 233.11459378 eV energy without entropy = 233.05874211 energy(sigma->0) = 233.09597656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5958496E+03 (-0.5923321E+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 = 15303.32686458 -Hartree energ DENC = -20820.60298621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.31618726 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02681200 eigenvalues EBANDS = -2915.65186972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.73503990 eV energy without entropy = -362.76185190 energy(sigma->0) = -362.74397724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6996441E+02 (-0.6969039E+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 = 15303.32686458 -Hartree energ DENC = -20820.60298621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.31618726 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03140243 eigenvalues EBANDS = -2985.62087205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.69945181 eV energy without entropy = -432.73085424 energy(sigma->0) = -432.70991928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1578204E+01 (-0.1575213E+01) number of electron 184.0000031 magnetization augmentation part 8.2769998 magnetization Broyden mixing: rms(total) = 0.42571E+01 rms(broyden)= 0.42547E+01 rms(prec ) = 0.44166E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -20820.60298621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.31618726 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03173184 eigenvalues EBANDS = -2987.19940516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.27765551 eV energy without entropy = -434.30938735 energy(sigma->0) = -434.28823279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4563134E+02 (-0.1483145E+02) number of electron 184.0000027 magnetization augmentation part 6.3787790 magnetization Broyden mixing: rms(total) = 0.20768E+01 rms(broyden)= 0.20761E+01 rms(prec ) = 0.21148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21248.07855457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.49736792 PAW double counting = 10121.04505146 -9975.54613017 entropy T*S EENTRO = 0.03726299 eigenvalues EBANDS = -2534.16988536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.64631756 eV energy without entropy = -388.68358055 energy(sigma->0) = -388.65873856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3406930E+01 (-0.1283195E+01) number of electron 184.0000028 magnetization augmentation part 6.0934331 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21390.02508938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.58388722 PAW double counting = 15007.94203487 -14863.15764895 entropy T*S EENTRO = 0.02128340 eigenvalues EBANDS = -2396.17242525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.23938791 eV energy without entropy = -385.26067131 energy(sigma->0) = -385.24648238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1467268E+01 (-0.1866706E+00) number of electron 184.0000027 magnetization augmentation part 6.1849427 magnetization Broyden mixing: rms(total) = 0.43099E+00 rms(broyden)= 0.43092E+00 rms(prec ) = 0.45099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 2.2529 1.0696 1.0696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21464.72361256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.57409235 PAW double counting = 17250.99522954 -17106.42814076 entropy T*S EENTRO = 0.05037397 eigenvalues EBANDS = -2323.80863242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77211971 eV energy without entropy = -383.82249368 energy(sigma->0) = -383.78891103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5205814E+00 (-0.1618168E+00) number of electron 184.0000027 magnetization augmentation part 6.1628269 magnetization Broyden mixing: rms(total) = 0.11332E+00 rms(broyden)= 0.11315E+00 rms(prec ) = 0.13338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 2.3335 1.0691 1.0691 0.8012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21547.36661467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58649005 PAW double counting = 18888.66476572 -18744.38952463 entropy T*S EENTRO = 0.02759218 eigenvalues EBANDS = -2244.34281713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25153830 eV energy without entropy = -383.27913048 energy(sigma->0) = -383.26073569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7580246E-01 (-0.1438531E-01) number of electron 184.0000027 magnetization augmentation part 6.1506659 magnetization Broyden mixing: rms(total) = 0.88334E-01 rms(broyden)= 0.88307E-01 rms(prec ) = 0.10493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 2.2792 1.2262 0.9014 0.9766 0.9766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21568.19608253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22010603 PAW double counting = 19017.14839356 -18872.86310439 entropy T*S EENTRO = 0.03890881 eigenvalues EBANDS = -2224.09252749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17573584 eV energy without entropy = -383.21464465 energy(sigma->0) = -383.18870544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4434825E-01 (-0.7322233E-02) number of electron 184.0000027 magnetization augmentation part 6.1486001 magnetization Broyden mixing: rms(total) = 0.57344E-01 rms(broyden)= 0.57303E-01 rms(prec ) = 0.73261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 2.1946 1.5604 1.0680 1.0680 0.9007 0.9007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21582.44511026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42484376 PAW double counting = 18997.09525689 -18852.74809688 entropy T*S EENTRO = 0.05296000 eigenvalues EBANDS = -2210.07981128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13138759 eV energy without entropy = -383.18434759 energy(sigma->0) = -383.14904092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1753290E-01 (-0.6081657E-02) number of electron 184.0000027 magnetization augmentation part 6.1449368 magnetization Broyden mixing: rms(total) = 0.66134E-01 rms(broyden)= 0.66032E-01 rms(prec ) = 0.79163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 2.1498 2.1498 1.0791 1.0791 0.7739 0.7739 0.6513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21597.75942044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68808001 PAW double counting = 18986.77858945 -18842.39047981 entropy T*S EENTRO = 0.04878194 eigenvalues EBANDS = -2195.04797602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11385469 eV energy without entropy = -383.16263663 energy(sigma->0) = -383.13011534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1328587E-01 (-0.4160115E-02) number of electron 184.0000027 magnetization augmentation part 6.1458889 magnetization Broyden mixing: rms(total) = 0.30539E-01 rms(broyden)= 0.30356E-01 rms(prec ) = 0.44115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 2.5065 2.5065 1.1125 1.1125 0.9140 0.8026 0.8026 0.4927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21608.33335588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84720472 PAW double counting = 18976.12501706 -18831.70860946 entropy T*S EENTRO = 0.05369084 eigenvalues EBANDS = -2184.65308626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10056882 eV energy without entropy = -383.15425965 energy(sigma->0) = -383.11846576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4073444E-02 (-0.4445672E-02) number of electron 184.0000027 magnetization augmentation part 6.1426042 magnetization Broyden mixing: rms(total) = 0.42416E-01 rms(broyden)= 0.42322E-01 rms(prec ) = 0.50680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 2.6638 2.6638 1.0993 1.0993 0.9012 0.9012 0.8953 0.6679 0.3964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21624.40161699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09633957 PAW double counting = 18968.41480271 -18823.96987303 entropy T*S EENTRO = 0.05032637 eigenvalues EBANDS = -2168.85504418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09649537 eV energy without entropy = -383.14682175 energy(sigma->0) = -383.11327083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2010084E-03 (-0.2034323E-02) number of electron 184.0000027 magnetization augmentation part 6.1418409 magnetization Broyden mixing: rms(total) = 0.20552E-01 rms(broyden)= 0.20446E-01 rms(prec ) = 0.27371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2364 2.9863 2.5780 1.1246 1.1246 0.9738 0.8818 0.8818 0.7110 0.7110 0.3912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21633.87944560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21997418 PAW double counting = 18959.64092110 -18815.18623349 entropy T*S EENTRO = 0.05264749 eigenvalues EBANDS = -2159.51272821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09629436 eV energy without entropy = -383.14894186 energy(sigma->0) = -383.11384353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6410688E-02 (-0.7506297E-03) number of electron 184.0000027 magnetization augmentation part 6.1399645 magnetization Broyden mixing: rms(total) = 0.24091E-01 rms(broyden)= 0.24032E-01 rms(prec ) = 0.29370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 3.4848 2.4924 1.3977 1.1626 1.1626 0.8708 0.8708 0.8059 0.6157 0.6157 0.3665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21640.50337023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27567622 PAW double counting = 18945.31758139 -18800.85435119 entropy T*S EENTRO = 0.05015486 eigenvalues EBANDS = -2152.95696627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10270505 eV energy without entropy = -383.15285991 energy(sigma->0) = -383.11942334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7642674E-02 (-0.4727281E-03) number of electron 184.0000027 magnetization augmentation part 6.1401727 magnetization Broyden mixing: rms(total) = 0.16975E-01 rms(broyden)= 0.16957E-01 rms(prec ) = 0.20261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 3.7163 2.4866 1.6075 1.1492 1.1492 0.9310 0.9310 0.8210 0.6240 0.6240 0.5525 0.3773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21648.72742779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34228307 PAW double counting = 18932.74519707 -18788.27617548 entropy T*S EENTRO = 0.05013525 eigenvalues EBANDS = -2144.81293001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11034772 eV energy without entropy = -383.16048297 energy(sigma->0) = -383.12705947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5520314E-02 (-0.1939704E-03) number of electron 184.0000027 magnetization augmentation part 6.1404431 magnetization Broyden mixing: rms(total) = 0.17372E-01 rms(broyden)= 0.17361E-01 rms(prec ) = 0.20476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 4.9123 2.5258 2.2426 1.1461 1.1216 1.1216 0.9174 0.9174 0.7242 0.7242 0.7542 0.4801 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21652.19387266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36217184 PAW double counting = 18928.53163802 -18784.06107575 entropy T*S EENTRO = 0.05030057 eigenvalues EBANDS = -2141.37360022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11586804 eV energy without entropy = -383.16616860 energy(sigma->0) = -383.13263489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1011119E-01 (-0.3039446E-03) number of electron 184.0000027 magnetization augmentation part 6.1403475 magnetization Broyden mixing: rms(total) = 0.82103E-02 rms(broyden)= 0.81416E-02 rms(prec ) = 0.94995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 5.3816 2.6226 2.3946 1.4117 1.1312 1.1312 0.8909 0.8909 0.8026 0.8026 0.7076 0.7076 0.4808 0.3632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21658.57703907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39149214 PAW double counting = 18924.13540157 -18779.66287424 entropy T*S EENTRO = 0.05139769 eigenvalues EBANDS = -2135.03292750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12597923 eV energy without entropy = -383.17737692 energy(sigma->0) = -383.14311179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6587035E-02 (-0.1016903E-03) number of electron 184.0000027 magnetization augmentation part 6.1403534 magnetization Broyden mixing: rms(total) = 0.52498E-02 rms(broyden)= 0.52334E-02 rms(prec ) = 0.61443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 5.8352 2.6544 2.5242 1.2116 1.2116 1.1880 0.8479 0.8479 0.9415 0.9415 0.7012 0.7012 0.7225 0.4862 0.3635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21660.45198731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39362139 PAW double counting = 18927.85554105 -18783.38345561 entropy T*S EENTRO = 0.05157028 eigenvalues EBANDS = -2133.16642624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13256627 eV energy without entropy = -383.18413654 energy(sigma->0) = -383.14975636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4349672E-02 (-0.2357342E-04) number of electron 184.0000027 magnetization augmentation part 6.1402632 magnetization Broyden mixing: rms(total) = 0.31663E-02 rms(broyden)= 0.31641E-02 rms(prec ) = 0.38466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 6.1912 3.0353 2.5162 1.9527 1.2435 1.0651 1.0651 0.9142 0.9142 0.8907 0.8907 0.7494 0.6991 0.6991 0.4850 0.3635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21661.26374375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38925269 PAW double counting = 18931.33264841 -18786.86051642 entropy T*S EENTRO = 0.05138307 eigenvalues EBANDS = -2132.35451012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13691594 eV energy without entropy = -383.18829900 energy(sigma->0) = -383.15404363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5897070E-02 (-0.4786650E-04) number of electron 184.0000027 magnetization augmentation part 6.1403204 magnetization Broyden mixing: rms(total) = 0.47577E-02 rms(broyden)= 0.47502E-02 rms(prec ) = 0.52309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 7.0146 3.4463 2.3447 2.3447 1.1302 1.1182 1.1182 0.8659 0.8659 0.9858 0.9858 0.6942 0.6942 0.7664 0.7664 0.4834 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.09711535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37951879 PAW double counting = 18936.61442604 -18792.14164825 entropy T*S EENTRO = 0.05138790 eigenvalues EBANDS = -2131.51795231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14281301 eV energy without entropy = -383.19420091 energy(sigma->0) = -383.15994231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1881807E-02 (-0.9260352E-05) number of electron 184.0000027 magnetization augmentation part 6.1403186 magnetization Broyden mixing: rms(total) = 0.25009E-02 rms(broyden)= 0.24985E-02 rms(prec ) = 0.27373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 7.4663 3.7268 2.4866 2.4866 1.2673 0.9113 0.9113 1.1078 1.1078 1.0158 1.0158 0.7116 0.7116 0.7811 0.7811 0.7680 0.4844 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.46431481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37541551 PAW double counting = 18936.22812687 -18791.75487291 entropy T*S EENTRO = 0.05140554 eigenvalues EBANDS = -2131.14902519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14469482 eV energy without entropy = -383.19610036 energy(sigma->0) = -383.16183000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1408225E-02 (-0.1058297E-04) number of electron 184.0000027 magnetization augmentation part 6.1401746 magnetization Broyden mixing: rms(total) = 0.10853E-02 rms(broyden)= 0.10782E-02 rms(prec ) = 0.12846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5509 7.4918 3.8871 2.4167 2.4167 1.6235 1.2988 1.0622 1.0622 0.9042 0.9042 0.8837 0.8837 0.8568 0.8568 0.7073 0.7073 0.6569 0.4842 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.64952011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37434886 PAW double counting = 18935.99918748 -18791.52599457 entropy T*S EENTRO = 0.05146076 eigenvalues EBANDS = -2130.96415563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14610304 eV energy without entropy = -383.19756380 energy(sigma->0) = -383.16325663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6307653E-03 (-0.2969647E-05) number of electron 184.0000027 magnetization augmentation part 6.1401133 magnetization Broyden mixing: rms(total) = 0.17186E-02 rms(broyden)= 0.17160E-02 rms(prec ) = 0.19429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 7.8749 4.2371 2.4262 2.4262 1.6019 1.6019 0.9237 0.9237 0.9664 0.9664 1.0458 1.0458 0.7088 0.7088 0.9386 0.9386 0.7298 0.7298 0.4840 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.71864391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37451812 PAW double counting = 18935.63107087 -18791.15831851 entropy T*S EENTRO = 0.05149172 eigenvalues EBANDS = -2130.89542228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14673381 eV energy without entropy = -383.19822552 energy(sigma->0) = -383.16389771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4921044E-03 (-0.1659581E-05) number of electron 184.0000027 magnetization augmentation part 6.1400723 magnetization Broyden mixing: rms(total) = 0.10620E-02 rms(broyden)= 0.10612E-02 rms(prec ) = 0.11782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6124 8.0593 4.6169 2.4835 2.4835 1.8168 1.8168 0.9277 0.9277 1.0152 1.0152 0.7077 0.7077 1.0590 1.0590 0.9767 0.9767 0.8331 0.8331 0.6964 0.4841 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.74897756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37328624 PAW double counting = 18935.67940532 -18791.20671556 entropy T*S EENTRO = 0.05140122 eigenvalues EBANDS = -2130.86419575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14722591 eV energy without entropy = -383.19862713 energy(sigma->0) = -383.16435965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3152363E-03 (-0.1828091E-05) number of electron 184.0000027 magnetization augmentation part 6.1401088 magnetization Broyden mixing: rms(total) = 0.42490E-03 rms(broyden)= 0.41963E-03 rms(prec ) = 0.48520E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6299 8.1638 5.0128 2.5066 2.5066 1.8488 1.8488 1.1287 1.1287 1.1845 1.1845 0.9221 0.9221 1.0001 1.0001 0.7081 0.7081 0.8618 0.8618 0.7565 0.7565 0.4841 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.74424018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37230435 PAW double counting = 18935.65078525 -18791.17802936 entropy T*S EENTRO = 0.05135018 eigenvalues EBANDS = -2130.86828155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14754115 eV energy without entropy = -383.19889132 energy(sigma->0) = -383.16465787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1579396E-03 (-0.5710915E-06) number of electron 184.0000027 magnetization augmentation part 6.1400981 magnetization Broyden mixing: rms(total) = 0.41236E-03 rms(broyden)= 0.41164E-03 rms(prec ) = 0.46992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6724 8.4299 5.5158 3.0013 2.6326 1.9957 1.5470 1.4240 1.4240 1.2218 1.2218 0.9180 0.9180 0.9560 0.9560 0.7081 0.7081 0.9779 0.8099 0.8099 0.7205 0.7205 0.4841 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.75717320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37224196 PAW double counting = 18935.59872181 -18791.12605867 entropy T*S EENTRO = 0.05134806 eigenvalues EBANDS = -2130.85534921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14769909 eV energy without entropy = -383.19904715 energy(sigma->0) = -383.16481511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9893490E-04 (-0.3639191E-06) number of electron 184.0000027 magnetization augmentation part 6.1400913 magnetization Broyden mixing: rms(total) = 0.20546E-03 rms(broyden)= 0.20527E-03 rms(prec ) = 0.23994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6649 8.4723 5.7274 3.0794 2.5393 2.0512 1.4361 1.4361 1.4291 1.3168 1.1561 1.1561 0.9194 0.9194 0.9836 0.9836 0.7079 0.7079 0.8832 0.8832 0.7844 0.7844 0.7535 0.4841 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.77493468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37236405 PAW double counting = 18935.35581119 -18790.88311262 entropy T*S EENTRO = 0.05136524 eigenvalues EBANDS = -2130.83786137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14779802 eV energy without entropy = -383.19916326 energy(sigma->0) = -383.16491977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3208973E-04 (-0.1201984E-06) number of electron 184.0000027 magnetization augmentation part 6.1400988 magnetization Broyden mixing: rms(total) = 0.10485E-03 rms(broyden)= 0.10426E-03 rms(prec ) = 0.12920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7312 8.6277 6.0296 3.4702 2.5177 2.5177 1.8263 1.8263 1.5011 1.5011 1.1980 1.1980 0.9180 0.9180 0.9982 0.9982 0.7080 0.7080 0.9515 0.8461 0.8461 0.8456 0.7400 0.7400 0.4841 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.78147737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37230971 PAW double counting = 18935.34049720 -18790.86775751 entropy T*S EENTRO = 0.05137669 eigenvalues EBANDS = -2130.83134900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14783011 eV energy without entropy = -383.19920680 energy(sigma->0) = -383.16495567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4802225E-04 (-0.1815658E-06) number of electron 184.0000027 magnetization augmentation part 6.1401168 magnetization Broyden mixing: rms(total) = 0.10732E-03 rms(broyden)= 0.10727E-03 rms(prec ) = 0.11855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7129 8.7125 6.1328 3.7231 2.4188 2.4188 1.9863 1.9863 1.3151 1.3151 1.2028 1.2028 0.9180 0.9180 1.0071 1.0071 0.7080 0.7080 0.9672 0.9672 0.3634 0.4841 0.9143 0.8420 0.8420 0.7381 0.7381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.79292999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37227188 PAW double counting = 18935.22990518 -18790.75711435 entropy T*S EENTRO = 0.05137088 eigenvalues EBANDS = -2130.81995191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14787813 eV energy without entropy = -383.19924901 energy(sigma->0) = -383.16500176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5786223E-05 (-0.4460831E-07) number of electron 184.0000027 magnetization augmentation part 6.1401168 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15303.32686458 -Hartree energ DENC = -21662.79895653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37238742 PAW double counting = 18935.24984194 -18790.77707599 entropy T*S EENTRO = 0.05138090 eigenvalues EBANDS = -2130.81403183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14788392 eV energy without entropy = -383.19926482 energy(sigma->0) = -383.16501088 -------------------------------------------------------------------------------------------------------- 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 -57.5434 2 -57.3952 3 -57.9416 4 -57.6661 5 -57.5579 6 -58.0845 7 -93.0167 8 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-.197E+01 0.538E+01 -.430E+01 0.555E-04 -.138E-03 0.131E-03 ----------------------------------------------------------------------------------------------- 0.356E+02 -.555E+02 -.322E+02 0.163E-12 0.156E-12 0.426E-13 -.355E+02 0.555E+02 0.322E+02 -.126E-02 0.618E-03 -.160E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.64325 10.51416 5.04459 -0.032233 -0.000336 -0.017844 8.20260 7.90960 4.31383 -0.006583 -0.010154 -0.004784 4.29708 9.09032 3.56338 -0.002708 0.002107 -0.004467 19.26674 12.83434 7.14762 -0.125945 -0.252519 -0.002194 16.42941 11.66512 7.33462 0.080275 0.039983 0.037799 17.66610 15.54144 7.14171 0.030026 -0.014646 -0.004029 8.25854 9.77372 4.41619 -0.047969 -0.009976 -0.009748 5.24447 10.68427 3.83053 -0.025335 0.011274 -0.010477 10.98905 10.76236 5.55041 0.038594 -0.076653 0.003617 13.60599 9.45882 5.47380 -0.282789 -0.449274 -0.208197 11.42045 8.39905 7.43560 0.059507 0.178767 -0.111765 18.07765 11.55728 6.48918 0.019833 -0.147774 -0.172738 19.10791 14.55234 6.46603 0.070596 -0.110993 0.033232 18.89487 8.46057 6.37094 0.024228 0.119547 0.096495 16.93809 6.44262 5.31591 0.072389 0.030231 0.080942 16.78772 7.35892 8.24509 0.062284 0.019284 0.068778 8.63722 10.43029 2.94699 -0.006154 -0.012526 -0.007127 9.44394 10.19052 5.48580 -0.059021 0.047438 0.039569 5.97840 11.20681 2.41727 0.003117 0.000130 0.014426 4.18175 11.90390 4.23728 0.005217 0.000524 0.003331 17.87676 11.70555 4.84496 -0.027276 0.035033 0.099679 18.60924 10.02670 6.78676 0.116764 0.061570 0.042949 18.96997 14.31754 4.81326 0.029521 0.055076 0.002898 20.52898 15.38093 6.70074 0.062585 0.172000 -0.045529 12.00571 9.47481 6.16647 -0.017071 -0.023879 -0.024219 10.55498 9.17022 8.71914 0.030336 -0.028474 -0.087672 14.05473 11.12316 5.42664 -0.157981 -0.279279 0.088499 17.52710 7.42923 6.64986 -0.005177 -0.031592 -0.143146 17.85328 7.73559 9.54245 0.011433 0.000934 0.016222 17.98686 5.18739 4.75235 -0.009048 0.018559 0.013842 6.29514 9.94244 5.92197 -0.001146 -0.000585 0.000470 6.88054 11.53061 5.40613 0.006147 -0.001722 -0.003709 7.87360 10.83850 2.48779 -0.004243 0.001954 -0.009858 8.04677 7.44872 5.30096 -0.002674 0.003466 -0.005541 9.15387 7.52836 3.91187 -0.005296 0.001338 0.003261 7.39910 7.56960 3.64234 0.003354 -0.005244 0.003787 3.50105 9.21494 2.81309 0.003233 0.001762 -0.000957 3.83014 8.73687 4.49649 0.001181 0.006006 -0.001973 4.96716 8.29199 3.20991 -0.003394 0.001541 -0.001289 5.42068 11.66348 1.76814 -0.009963 0.007508 -0.006419 3.33050 11.65479 4.62701 -0.011194 -0.010698 0.006797 11.48254 11.15420 4.20204 -0.105878 -0.003860 0.005786 10.97514 11.93710 6.47777 0.006677 -0.049133 -0.043367 14.39354 8.48918 6.31579 0.025065 0.164404 -0.114027 13.70868 9.00573 4.03294 -0.111895 0.019592 0.282617 10.48043 7.41614 6.82776 -0.027964 -0.042408 0.062489 12.62219 7.73101 8.01390 -0.045268 0.002285 -0.007055 9.60856 9.50480 8.54352 0.051624 -0.004757 0.029109 11.03941 9.78487 9.37205 -0.036909 -0.040323 -0.051682 14.89834 11.31720 4.88967 0.089986 0.369008 0.052735 14.06095 11.56026 6.35126 0.222183 0.157593 -0.308302 19.05644 12.83136 8.23132 0.285598 0.106401 0.042966 20.29082 12.46214 6.96968 0.014291 0.163921 0.118840 18.25309 12.52667 4.46149 -0.053018 -0.032220 0.094721 16.43219 11.54407 8.43718 0.078709 -0.012086 -0.382775 15.93893 10.79815 6.85774 -0.317329 0.224213 0.425908 15.90650 12.60334 7.06385 0.009396 -0.292003 0.107640 17.64325 16.55012 6.70100 -0.000892 0.006949 -0.008033 17.72675 15.65506 8.23541 0.012539 -0.005059 0.002666 16.70212 15.06199 6.91451 0.019814 -0.019728 -0.013259 19.20139 15.06637 4.24176 -0.003807 0.014677 -0.041439 20.53235 16.07227 7.37822 0.035427 0.075867 0.027129 19.23332 8.37014 4.91915 0.004980 -0.045028 -0.025881 20.06906 8.06187 7.19792 0.017910 -0.069534 -0.022850 15.68750 5.80338 5.81169 -0.014922 -0.007486 -0.001551 16.69480 7.30341 4.12476 -0.006487 0.002497 -0.000894 15.68111 8.35025 8.35987 -0.009850 0.002567 0.009279 16.27032 5.97143 8.41812 -0.000599 -0.017305 0.001363 18.03775 8.70994 9.77254 0.009797 -0.075134 -0.003669 18.66193 7.15309 9.74758 -0.008956 0.044107 0.000390 18.72761 5.41112 4.09179 -0.008313 0.007840 -0.009482 18.27594 4.43151 5.36975 -0.019326 0.004433 -0.002287 ----------------------------------------------------------------------------------- total drift: 0.048570 -0.034272 0.014646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1478839186 eV energy without entropy= -383.1992648176 energy(sigma->0) = -383.16501088 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.500 0.013 2.186 5 0.672 1.505 0.017 2.193 6 0.671 1.504 0.017 2.192 7 0.667 0.962 0.335 1.965 8 0.672 0.958 0.317 1.948 9 0.678 0.960 0.266 1.904 10 0.681 0.984 0.236 1.901 11 0.679 0.977 0.231 1.887 12 0.668 0.967 0.339 1.973 13 0.672 0.963 0.321 1.956 14 0.673 0.965 0.275 1.913 15 0.679 0.978 0.234 1.891 16 0.680 0.981 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.237 2.973 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.946 0.010 4.199 22 1.233 2.979 0.004 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.011 4.202 25 0.974 2.191 0.006 3.171 26 0.963 2.231 0.014 3.208 27 0.973 2.225 0.015 3.213 28 0.975 2.193 0.006 3.174 29 0.961 2.240 0.014 3.215 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.150 0.001 0.000 0.151 45 0.149 0.001 0.000 0.150 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.154 55 0.159 0.002 0.000 0.161 56 0.160 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 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 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 672.793 User time (sec): 599.715 System time (sec): 73.078 Elapsed time (sec): 674.072 Maximum memory used (kb): 1305256. Average memory used (kb): N/A Minor page faults: 371854 Major page faults: 0 Voluntary context switches: 11697