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 13:46:16 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 0.211 0.528 0.319- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.133 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.556 0.580 0.502- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.600 0.775 0.493- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 43 1.49 42 1.49 18 1.65 25 1.75 10 0.444 0.474 0.350- 45 1.49 44 1.51 27 1.73 25 1.74 11 0.370 0.422 0.478- 47 1.48 46 1.49 26 1.72 25 1.76 12 0.612 0.575 0.448- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.648 0.726 0.448- 24 1.66 23 1.67 4 1.86 6 1.87 14 0.641 0.422 0.442- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.570 0.366 0.567- 67 1.50 68 1.50 29 1.71 28 1.76 17 0.277 0.522 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.188 0.562 0.144- 40 0.97 8 1.68 20 0.129 0.597 0.266- 41 0.96 8 1.67 21 0.606 0.583 0.339- 54 0.98 12 1.66 22 0.632 0.500 0.471- 14 1.65 12 1.65 23 0.644 0.714 0.338- 61 0.97 13 1.67 24 0.695 0.768 0.463- 62 0.98 13 1.66 25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.460 0.563- 49 1.01 48 1.02 11 1.72 27 0.463 0.556 0.351- 51 1.01 50 1.02 10 1.73 28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.76 29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.71 30 0.610 0.258 0.334- 72 1.02 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.579 0.342- 1 1.11 33 0.252 0.543 0.148- 17 0.98 34 0.257 0.374 0.336- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.585 0.101- 19 0.97 41 0.100 0.584 0.292- 20 0.96 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.415- 9 1.49 44 0.470 0.425 0.405- 10 1.51 45 0.446 0.454 0.255- 10 1.49 46 0.339 0.373 0.438- 11 1.49 47 0.410 0.389 0.517- 11 1.48 48 0.310 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.01 50 0.489 0.569 0.311- 27 1.02 51 0.466 0.580 0.411- 27 1.01 52 0.647 0.641 0.567- 4 1.10 53 0.686 0.622 0.482- 4 1.10 54 0.619 0.624 0.315- 21 0.98 55 0.557 0.573 0.574- 5 1.10 56 0.535 0.540 0.473- 5 1.10 57 0.539 0.629 0.487- 5 1.10 58 0.599 0.826 0.463- 6 1.10 59 0.602 0.781 0.566- 6 1.10 60 0.567 0.751 0.478- 6 1.10 61 0.651 0.751 0.300- 23 0.97 62 0.695 0.802 0.510- 24 0.98 63 0.652 0.417 0.346- 14 1.49 64 0.680 0.401 0.497- 14 1.49 65 0.534 0.289 0.404- 15 1.49 66 0.567 0.364 0.292- 15 1.49 67 0.533 0.415 0.574- 16 1.50 68 0.554 0.296 0.578- 16 1.50 69 0.612 0.434 0.668- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.635 0.269 0.289- 30 1.02 72 0.619 0.220 0.374- 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) 0.210902120 0.527627230 0.318620370 0.262667810 0.396906320 0.270772790 0.132503600 0.456456240 0.220360030 0.651333330 0.639289350 0.493747510 0.555659920 0.580400340 0.501678840 0.599633220 0.775366660 0.492812480 0.264458890 0.490054680 0.276756460 0.164158820 0.536121670 0.238052470 0.355644280 0.540189300 0.353146150 0.443671860 0.474474670 0.349923000 0.370248060 0.422318040 0.478101470 0.611616840 0.574854430 0.448221110 0.647602770 0.725619370 0.448070940 0.640744060 0.421545630 0.442462700 0.575248610 0.320961830 0.371592000 0.570458760 0.366056220 0.566785720 0.276994410 0.521845290 0.178126400 0.304084190 0.511555190 0.347884280 0.188334110 0.562452150 0.143619800 0.128633610 0.596763360 0.266142050 0.605964770 0.583291560 0.339040610 0.631547650 0.499910140 0.470595160 0.643651000 0.713917400 0.337993670 0.694689910 0.767997400 0.463463350 0.389998370 0.476460930 0.394188540 0.341233360 0.460484650 0.563000610 0.463238410 0.555820800 0.351471490 0.594948330 0.370225900 0.460363250 0.605383680 0.384995940 0.653569300 0.610118530 0.257928950 0.334039340 0.199284680 0.499264230 0.377376020 0.218960630 0.578554240 0.342420990 0.251754100 0.543374700 0.148174440 0.257331580 0.373902260 0.336474090 0.294341040 0.377809060 0.244037640 0.235923300 0.380231690 0.225837200 0.105998630 0.462853090 0.170249120 0.116890910 0.439065470 0.282711850 0.154747470 0.416346530 0.196924760 0.169807390 0.585428990 0.100797520 0.100413300 0.583920970 0.291703710 0.372168290 0.560408240 0.263236770 0.354960460 0.598646250 0.414984690 0.469697800 0.424707120 0.404735740 0.445657790 0.453645940 0.254674880 0.338957490 0.373042510 0.437927600 0.409941350 0.388717290 0.516538220 0.309518210 0.476533190 0.551875460 0.357089000 0.490896100 0.606885320 0.489272730 0.568755130 0.311072160 0.465767630 0.579561280 0.410899070 0.646996960 0.640682900 0.566762770 0.685610920 0.621547550 0.481621060 0.619073680 0.624439390 0.315071440 0.556638590 0.573289390 0.574347770 0.534910880 0.540353130 0.473352800 0.539431340 0.628514690 0.487333020 0.598804850 0.825835670 0.463444040 0.601739050 0.781029940 0.565796590 0.567495290 0.751331460 0.477890390 0.650926120 0.751474740 0.299581660 0.695048720 0.802341170 0.509701020 0.651988800 0.416685900 0.345825030 0.679675920 0.400610950 0.497373320 0.533613840 0.288938470 0.404479920 0.567149930 0.363640180 0.292083990 0.532753010 0.414788430 0.573692770 0.553536630 0.296176480 0.578271850 0.611944570 0.433611620 0.668381290 0.632613560 0.356200640 0.667111580 0.634613440 0.268708330 0.289179750 0.619254670 0.219545980 0.374366950 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) 0.21090212 0.52762723 0.31862037 0.26266781 0.39690632 0.27077279 0.13250360 0.45645624 0.22036003 0.65133333 0.63928935 0.49374751 0.55565992 0.58040034 0.50167884 0.59963322 0.77536666 0.49281248 0.26445889 0.49005468 0.27675646 0.16415882 0.53612167 0.23805247 0.35564428 0.54018930 0.35314615 0.44367186 0.47447467 0.34992300 0.37024806 0.42231804 0.47810147 0.61161684 0.57485443 0.44822111 0.64760277 0.72561937 0.44807094 0.64074406 0.42154563 0.44246270 0.57524861 0.32096183 0.37159200 0.57045876 0.36605622 0.56678572 0.27699441 0.52184529 0.17812640 0.30408419 0.51155519 0.34788428 0.18833411 0.56245215 0.14361980 0.12863361 0.59676336 0.26614205 0.60596477 0.58329156 0.33904061 0.63154765 0.49991014 0.47059516 0.64365100 0.71391740 0.33799367 0.69468991 0.76799740 0.46346335 0.38999837 0.47646093 0.39418854 0.34123336 0.46048465 0.56300061 0.46323841 0.55582080 0.35147149 0.59494833 0.37022590 0.46036325 0.60538368 0.38499594 0.65356930 0.61011853 0.25792895 0.33403934 0.19928468 0.49926423 0.37737602 0.21896063 0.57855424 0.34242099 0.25175410 0.54337470 0.14817444 0.25733158 0.37390226 0.33647409 0.29434104 0.37780906 0.24403764 0.23592330 0.38023169 0.22583720 0.10599863 0.46285309 0.17024912 0.11689091 0.43906547 0.28271185 0.15474747 0.41634653 0.19692476 0.16980739 0.58542899 0.10079752 0.10041330 0.58392097 0.29170371 0.37216829 0.56040824 0.26323677 0.35496046 0.59864625 0.41498469 0.46969780 0.42470712 0.40473574 0.44565779 0.45364594 0.25467488 0.33895749 0.37304251 0.43792760 0.40994135 0.38871729 0.51653822 0.30951821 0.47653319 0.55187546 0.35708900 0.49089610 0.60688532 0.48927273 0.56875513 0.31107216 0.46576763 0.57956128 0.41089907 0.64699696 0.64068290 0.56676277 0.68561092 0.62154755 0.48162106 0.61907368 0.62443939 0.31507144 0.55663859 0.57328939 0.57434777 0.53491088 0.54035313 0.47335280 0.53943134 0.62851469 0.48733302 0.59880485 0.82583567 0.46344404 0.60173905 0.78102994 0.56579659 0.56749529 0.75133146 0.47789039 0.65092612 0.75147474 0.29958166 0.69504872 0.80234117 0.50970102 0.65198880 0.41668590 0.34582503 0.67967592 0.40061095 0.49737332 0.53361384 0.28893847 0.40447992 0.56714993 0.36364018 0.29208399 0.53275301 0.41478843 0.57369277 0.55353663 0.29617648 0.57827185 0.61194457 0.43361162 0.66838129 0.63261356 0.35620064 0.66711158 0.63461344 0.26870833 0.28917975 0.61925467 0.21954598 0.37436695 position of ions in cartesian coordinates (Angst): 6.32706360 10.55254460 4.77930555 7.88003430 7.93812640 4.06159185 3.97510800 9.12912480 3.30540045 19.53999990 12.78578700 7.40621265 16.66979760 11.60800680 7.52518260 17.98899660 15.50733320 7.39218720 7.93376670 9.80109360 4.15134690 4.92476460 10.72243340 3.57078705 10.66932840 10.80378600 5.29719225 13.31015580 9.48949340 5.24884500 11.10744180 8.44636080 7.17152205 18.34850520 11.49708860 6.72331665 19.42808310 14.51238740 6.72106410 19.22232180 8.43091260 6.63694050 17.25745830 6.41923660 5.57388000 17.11376280 7.32112440 8.50178580 8.30983230 10.43690580 2.67189600 9.12252570 10.23110380 5.21826420 5.65002330 11.24904300 2.15429700 3.85900830 11.93526720 3.99213075 18.17894310 11.66583120 5.08560915 18.94642950 9.99820280 7.05892740 19.30953000 14.27834800 5.06990505 20.84069730 15.35994800 6.95195025 11.69995110 9.52921860 5.91282810 10.23700080 9.20969300 8.44500915 13.89715230 11.11641600 5.27207235 17.84844990 7.40451800 6.90544875 18.16151040 7.69991880 9.80353950 18.30355590 5.15857900 5.01059010 5.97854040 9.98528460 5.66064030 6.56881890 11.57108480 5.13631485 7.55262300 10.86749400 2.22261660 7.71994740 7.47804520 5.04711135 8.83023120 7.55618120 3.66056460 7.07769900 7.60463380 3.38755800 3.17995890 9.25706180 2.55373680 3.50672730 8.78130940 4.24067775 4.64242410 8.32693060 2.95387140 5.09422170 11.70857980 1.51196280 3.01239900 11.67841940 4.37555565 11.16504870 11.20816480 3.94855155 10.64881380 11.97292500 6.22477035 14.09093400 8.49414240 6.07103610 13.36973370 9.07291880 3.82012320 10.16872470 7.46085020 6.56891400 12.29824050 7.77434580 7.74807330 9.28554630 9.53066380 8.27813190 10.71267000 9.81792200 9.10327980 14.67818190 11.37510260 4.66608240 13.97302890 11.59122560 6.16348605 19.40990880 12.81365800 8.50144155 20.56832760 12.43095100 7.22431590 18.57221040 12.48878780 4.72607160 16.69915770 11.46578780 8.61521655 16.04732640 10.80706260 7.10029200 16.18294020 12.57029380 7.30999530 17.96414550 16.51671340 6.95166060 18.05217150 15.62059880 8.48694885 17.02485870 15.02662920 7.16835585 19.52778360 15.02949480 4.49372490 20.85146160 16.04682340 7.64551530 19.55966400 8.33371800 5.18737545 20.39027760 8.01221900 7.46059980 16.00841520 5.77876940 6.06719880 17.01449790 7.27280360 4.38125985 15.98259030 8.29576860 8.60539155 16.60609890 5.92352960 8.67407775 18.35833710 8.67223240 10.02571935 18.97840680 7.12401280 10.00667370 19.03840320 5.37416660 4.33769625 18.57764010 4.39091960 5.61550425 -------------------------------------------------------------------------------------------------------- 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 563041. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8009. 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 2406 Maximum index for augmentation-charges 1419 (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) : 0.1448738E+04 (-0.4420425E+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 = 14385.51063250 -Hartree energ DENC = -19903.27698544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88114831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01288715 eigenvalues EBANDS = -1103.24004457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.73759013 eV energy without entropy = 1448.72470298 energy(sigma->0) = 1448.73329441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221090E+04 (-0.1145129E+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 = 14385.51063250 -Hartree energ DENC = -19903.27698544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88114831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03560581 eigenvalues EBANDS = -2324.35236285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.64799051 eV energy without entropy = 227.61238470 energy(sigma->0) = 227.63612191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5928135E+03 (-0.5895285E+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 = 14385.51063250 -Hartree energ DENC = -19903.27698544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88114831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03490756 eigenvalues EBANDS = -2917.16520955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.16555444 eV energy without entropy = -365.20046200 energy(sigma->0) = -365.17719029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6829884E+02 (-0.6806643E+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 = 14385.51063250 -Hartree energ DENC = -19903.27698544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88114831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03909790 eigenvalues EBANDS = -2985.46823591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46439046 eV energy without entropy = -433.50348836 energy(sigma->0) = -433.47742309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1528303E+01 (-0.1525559E+01) number of electron 184.0000003 magnetization augmentation part 8.2882973 magnetization Broyden mixing: rms(total) = 0.42640E+01 rms(broyden)= 0.42616E+01 rms(prec ) = 0.44241E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -19903.27698544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88114831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03942508 eigenvalues EBANDS = -2986.99686634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.99269370 eV energy without entropy = -435.03211878 energy(sigma->0) = -435.00583540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4594081E+02 (-0.1486315E+02) number of electron 183.9999998 magnetization augmentation part 6.3897234 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20332.04457680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.18875522 PAW double counting = 10128.84473720 -9983.35795544 entropy T*S EENTRO = 0.04028056 eigenvalues EBANDS = -2532.47546041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05188157 eV energy without entropy = -389.09216213 energy(sigma->0) = -389.06530842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3465523E+01 (-0.1323146E+01) number of electron 183.9999997 magnetization augmentation part 6.1001083 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20474.69744960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.37884638 PAW double counting = 15022.83380848 -14878.06578849 entropy T*S EENTRO = 0.02333282 eigenvalues EBANDS = -2393.81144614 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.58635846 eV energy without entropy = -385.60969128 energy(sigma->0) = -385.59413606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1484317E+01 (-0.1930265E+00) number of electron 183.9999996 magnetization augmentation part 6.1950232 magnetization Broyden mixing: rms(total) = 0.42694E+00 rms(broyden)= 0.42689E+00 rms(prec ) = 0.44582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 2.2805 1.0731 1.0731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20548.55482722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38389064 PAW double counting = 17252.05993953 -17107.50484671 entropy T*S EENTRO = 0.04199942 eigenvalues EBANDS = -2322.28053490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10204114 eV energy without entropy = -384.14404056 energy(sigma->0) = -384.11604095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5518437E+00 (-0.6449508E-01) number of electron 183.9999997 magnetization augmentation part 6.1672369 magnetization Broyden mixing: rms(total) = 0.10888E+00 rms(broyden)= 0.10871E+00 rms(prec ) = 0.12937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 2.3246 1.0594 1.0594 0.8404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20632.29269293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56526013 PAW double counting = 18941.63126298 -18797.38210982 entropy T*S EENTRO = 0.03747571 eigenvalues EBANDS = -2241.86173159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55019743 eV energy without entropy = -383.58767315 energy(sigma->0) = -383.56268934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6208957E-01 (-0.1988737E-01) number of electron 183.9999996 magnetization augmentation part 6.1582637 magnetization Broyden mixing: rms(total) = 0.77873E-01 rms(broyden)= 0.77766E-01 rms(prec ) = 0.94876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 2.2429 1.4185 1.0458 1.0458 0.6215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20650.44285080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07353311 PAW double counting = 19019.54290429 -18875.26964654 entropy T*S EENTRO = 0.04262299 eigenvalues EBANDS = -2224.18700900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48810786 eV energy without entropy = -383.53073085 energy(sigma->0) = -383.50231552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2802706E-01 (-0.4163882E-02) number of electron 183.9999996 magnetization augmentation part 6.1530330 magnetization Broyden mixing: rms(total) = 0.57158E-01 rms(broyden)= 0.57094E-01 rms(prec ) = 0.73182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2510 2.0159 2.0159 1.0959 1.0959 0.7352 0.5471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20666.17183852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32861505 PAW double counting = 18996.81777023 -18852.47966929 entropy T*S EENTRO = 0.04242611 eigenvalues EBANDS = -2208.74972246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46008080 eV energy without entropy = -383.50250691 energy(sigma->0) = -383.47422284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1800979E-01 (-0.1816704E-02) number of electron 183.9999996 magnetization augmentation part 6.1551178 magnetization Broyden mixing: rms(total) = 0.47607E-01 rms(broyden)= 0.47496E-01 rms(prec ) = 0.61385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 2.4195 2.4195 1.1355 1.1355 0.9983 0.5927 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20680.68475450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56342672 PAW double counting = 18984.56304151 -18840.17864448 entropy T*S EENTRO = 0.04444732 eigenvalues EBANDS = -2194.50192568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44207101 eV energy without entropy = -383.48651833 energy(sigma->0) = -383.45688679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1559344E-01 (-0.1497823E-02) number of electron 183.9999996 magnetization augmentation part 6.1515844 magnetization Broyden mixing: rms(total) = 0.31593E-01 rms(broyden)= 0.31447E-01 rms(prec ) = 0.42108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 2.6001 2.6001 1.0946 1.0946 0.9903 0.9903 0.5437 0.3453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20699.72764132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89368890 PAW double counting = 18983.71350779 -18839.28726415 entropy T*S EENTRO = 0.04395466 eigenvalues EBANDS = -2175.81506155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42647758 eV energy without entropy = -383.47043224 energy(sigma->0) = -383.44112913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8964780E-03 (-0.1876286E-02) number of electron 183.9999996 magnetization augmentation part 6.1496242 magnetization Broyden mixing: rms(total) = 0.22400E-01 rms(broyden)= 0.22310E-01 rms(prec ) = 0.30882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 3.1637 2.5554 1.1200 1.1200 0.9966 0.9966 0.9255 0.5054 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20709.94093295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02877614 PAW double counting = 18968.39791182 -18823.95967713 entropy T*S EENTRO = 0.04479685 eigenvalues EBANDS = -2165.75058688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42737405 eV energy without entropy = -383.47217091 energy(sigma->0) = -383.44230634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5445534E-02 (-0.1059951E-02) number of electron 183.9999996 magnetization augmentation part 6.1485568 magnetization Broyden mixing: rms(total) = 0.19129E-01 rms(broyden)= 0.19055E-01 rms(prec ) = 0.24531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 3.7495 2.4816 1.8201 1.1106 1.1106 0.9614 0.9614 0.8380 0.4772 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20721.53722884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14895728 PAW double counting = 18944.89028502 -18800.43484189 entropy T*S EENTRO = 0.04485157 eigenvalues EBANDS = -2154.29718083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43281959 eV energy without entropy = -383.47767116 energy(sigma->0) = -383.44777011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1242637E-01 (-0.6743956E-03) number of electron 183.9999996 magnetization augmentation part 6.1478760 magnetization Broyden mixing: rms(total) = 0.10404E-01 rms(broyden)= 0.10349E-01 rms(prec ) = 0.13736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 4.4403 2.3923 2.3923 1.0173 1.0173 1.1251 1.1251 1.0115 0.6968 0.4692 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20732.38106118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23605089 PAW double counting = 18931.35354122 -18786.89685008 entropy T*S EENTRO = 0.04597327 eigenvalues EBANDS = -2143.55523818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44524596 eV energy without entropy = -383.49121923 energy(sigma->0) = -383.46057038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9949714E-02 (-0.3178246E-03) number of electron 183.9999996 magnetization augmentation part 6.1477081 magnetization Broyden mixing: rms(total) = 0.71529E-02 rms(broyden)= 0.71478E-02 rms(prec ) = 0.90271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 5.0520 2.4911 2.4911 1.1414 1.1414 1.0963 1.0963 1.0494 0.6746 0.6746 0.4733 0.3292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20738.22653634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26430044 PAW double counting = 18926.37432603 -18781.91701725 entropy T*S EENTRO = 0.04691302 eigenvalues EBANDS = -2137.74951965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45519567 eV energy without entropy = -383.50210869 energy(sigma->0) = -383.47083335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7020496E-02 (-0.8467701E-04) number of electron 183.9999996 magnetization augmentation part 6.1480412 magnetization Broyden mixing: rms(total) = 0.59075E-02 rms(broyden)= 0.58975E-02 rms(prec ) = 0.72626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4487 5.2156 2.5122 2.5122 1.1510 1.1510 1.0891 1.0718 1.0718 0.7727 0.7727 0.7125 0.4714 0.3291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20740.56644133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26378549 PAW double counting = 18928.58222545 -18784.12328226 entropy T*S EENTRO = 0.04808885 eigenvalues EBANDS = -2135.41893048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46221617 eV energy without entropy = -383.51030502 energy(sigma->0) = -383.47824579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.3379870E-02 (-0.2393343E-04) number of electron 183.9999996 magnetization augmentation part 6.1479893 magnetization Broyden mixing: rms(total) = 0.54289E-02 rms(broyden)= 0.54219E-02 rms(prec ) = 0.67631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 5.2223 2.5118 2.5118 1.1399 1.1399 1.0898 1.0680 1.0680 0.7864 0.7864 0.7038 0.4708 0.3290 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20741.16807663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26098823 PAW double counting = 18932.37621035 -18787.91678929 entropy T*S EENTRO = 0.04910068 eigenvalues EBANDS = -2134.81936747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46559604 eV energy without entropy = -383.51469672 energy(sigma->0) = -383.48196293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1265595E-02 (-0.7450307E-05) number of electron 183.9999996 magnetization augmentation part 6.1479045 magnetization Broyden mixing: rms(total) = 0.57188E-02 rms(broyden)= 0.57161E-02 rms(prec ) = 0.71116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 5.2215 2.5112 2.5112 1.1416 1.1416 1.0914 1.0661 1.0661 0.7958 0.7958 0.7038 0.4705 0.3294 0.3380 0.0846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20741.27199877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25862845 PAW double counting = 18933.57735958 -18789.11783105 entropy T*S EENTRO = 0.04972140 eigenvalues EBANDS = -2134.71507934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46686164 eV energy without entropy = -383.51658304 energy(sigma->0) = -383.48343544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6685587E-04 (-0.1920249E-05) number of electron 183.9999996 magnetization augmentation part 6.1479283 magnetization Broyden mixing: rms(total) = 0.56305E-02 rms(broyden)= 0.56304E-02 rms(prec ) = 0.69749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 5.4332 2.5698 2.5698 1.4049 1.1845 1.1006 1.1006 1.0145 1.0145 0.9417 0.9417 0.6892 0.3291 0.4716 0.6340 0.6340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20741.26655513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25814234 PAW double counting = 18933.71916247 -18789.25954842 entropy T*S EENTRO = 0.04958584 eigenvalues EBANDS = -2134.72005370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46692849 eV energy without entropy = -383.51651433 energy(sigma->0) = -383.48345711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4556695E-04 (-0.1661083E-04) number of electron 183.9999996 magnetization augmentation part 6.1480247 magnetization Broyden mixing: rms(total) = 0.50146E-02 rms(broyden)= 0.50065E-02 rms(prec ) = 0.62162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 6.0080 2.2571 2.8244 2.4876 1.5036 1.5036 1.0618 1.0618 1.0967 0.9335 0.9335 0.7367 0.7367 0.3291 0.4723 0.6777 0.6777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20741.57457215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25982527 PAW double counting = 18933.40991892 -18788.95040367 entropy T*S EENTRO = 0.04828755 eigenvalues EBANDS = -2134.41236807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46697406 eV energy without entropy = -383.51526161 energy(sigma->0) = -383.48306991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5598628E-02 (-0.7570782E-04) number of electron 183.9999996 magnetization augmentation part 6.1478734 magnetization Broyden mixing: rms(total) = 0.32972E-02 rms(broyden)= 0.32726E-02 rms(prec ) = 0.39188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 6.5725 2.5467 3.1213 2.2874 2.2874 1.2080 1.2080 1.0413 1.0413 0.8230 0.8230 0.8934 0.8097 0.8097 0.7343 0.3291 0.4723 0.6105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20742.59992868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25351204 PAW double counting = 18939.65942313 -18795.19898535 entropy T*S EENTRO = 0.04613118 eigenvalues EBANDS = -2133.38506310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47257269 eV energy without entropy = -383.51870387 energy(sigma->0) = -383.48794975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3204482E-02 (-0.4377030E-04) number of electron 183.9999996 magnetization augmentation part 6.1477185 magnetization Broyden mixing: rms(total) = 0.34229E-02 rms(broyden)= 0.34134E-02 rms(prec ) = 0.37870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 6.6678 2.6916 3.1867 2.3089 2.3089 0.9355 0.9355 1.1896 1.1896 1.0211 1.0211 0.9501 0.8025 0.8025 0.7453 0.3291 0.4722 0.5975 0.5975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.01454768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24636654 PAW double counting = 18940.92993522 -18796.46870722 entropy T*S EENTRO = 0.04495971 eigenvalues EBANDS = -2132.96612183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47577717 eV energy without entropy = -383.52073688 energy(sigma->0) = -383.49076374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1075748E-02 (-0.6669382E-05) number of electron 183.9999996 magnetization augmentation part 6.1477618 magnetization Broyden mixing: rms(total) = 0.23034E-02 rms(broyden)= 0.22973E-02 rms(prec ) = 0.26721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5485 7.0379 2.8371 3.4074 2.4032 2.4032 1.1169 1.1169 1.1779 1.1779 0.9888 0.9888 1.0457 0.8433 0.8433 0.3291 0.4722 0.7142 0.7142 0.6763 0.6763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.12822264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24453694 PAW double counting = 18940.28998617 -18795.82862040 entropy T*S EENTRO = 0.04415890 eigenvalues EBANDS = -2132.85102998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47685292 eV energy without entropy = -383.52101181 energy(sigma->0) = -383.49157255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2252120E-02 (-0.1526925E-04) number of electron 183.9999996 magnetization augmentation part 6.1477707 magnetization Broyden mixing: rms(total) = 0.15916E-02 rms(broyden)= 0.15796E-02 rms(prec ) = 0.18427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5978 7.4598 2.9131 3.8875 2.4464 2.4464 1.6966 1.2348 1.2348 0.9938 0.9938 1.0090 1.0090 0.8135 0.8135 0.8679 0.8679 0.7910 0.3291 0.4722 0.6373 0.6373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.41289940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24163710 PAW double counting = 18939.54951915 -18795.08803095 entropy T*S EENTRO = 0.04299373 eigenvalues EBANDS = -2132.56466277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47910504 eV energy without entropy = -383.52209877 energy(sigma->0) = -383.49343628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1733963E-02 (-0.2231992E-04) number of electron 183.9999996 magnetization augmentation part 6.1476645 magnetization Broyden mixing: rms(total) = 0.17415E-02 rms(broyden)= 0.17329E-02 rms(prec ) = 0.18531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 7.4809 4.1442 2.9327 2.5154 2.5154 1.8204 1.2874 1.0222 1.0222 0.8785 0.8785 1.0242 1.0242 1.0077 1.0077 0.3291 0.4722 0.7528 0.7528 0.6654 0.6445 0.6445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.66074683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24119489 PAW double counting = 18939.09599013 -18794.63497145 entropy T*S EENTRO = 0.04202662 eigenvalues EBANDS = -2132.31667046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48083900 eV energy without entropy = -383.52286561 energy(sigma->0) = -383.49484787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5602642E-03 (-0.1268974E-04) number of electron 183.9999996 magnetization augmentation part 6.1476453 magnetization Broyden mixing: rms(total) = 0.17759E-02 rms(broyden)= 0.17733E-02 rms(prec ) = 0.18778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5558 7.5604 4.1905 2.9503 2.5390 2.5390 1.5377 1.4373 0.8531 0.8531 1.0611 1.0611 1.1215 1.0246 1.0246 0.9443 0.7457 0.7457 0.3291 0.7639 0.7639 0.4722 0.6323 0.6323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.71283340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24070524 PAW double counting = 18939.21781840 -18794.75686524 entropy T*S EENTRO = 0.04157561 eigenvalues EBANDS = -2132.26413796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48139926 eV energy without entropy = -383.52297487 energy(sigma->0) = -383.49525780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1021136E-03 (-0.1316282E-05) number of electron 183.9999996 magnetization augmentation part 6.1476534 magnetization Broyden mixing: rms(total) = 0.13482E-02 rms(broyden)= 0.13475E-02 rms(prec ) = 0.14747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5623 7.7203 4.3830 2.9775 2.5772 2.5772 1.5551 1.5551 1.0193 1.0193 1.0279 1.0279 1.0964 1.0964 1.0265 1.0265 0.7918 0.7918 0.7863 0.7863 0.3291 0.6546 0.6546 0.4722 0.5422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.73081054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24059888 PAW double counting = 18939.23576477 -18794.77473433 entropy T*S EENTRO = 0.04133613 eigenvalues EBANDS = -2132.24599437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48150138 eV energy without entropy = -383.52283751 energy(sigma->0) = -383.49528009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2707324E-03 (-0.5961333E-05) number of electron 183.9999996 magnetization augmentation part 6.1476936 magnetization Broyden mixing: rms(total) = 0.16611E-02 rms(broyden)= 0.16598E-02 rms(prec ) = 0.17801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 7.7238 4.4195 2.9547 2.5667 2.5667 1.5727 1.5727 0.9559 0.9559 1.0760 1.0760 1.1011 1.1011 0.9861 0.9861 0.7996 0.7996 0.3291 0.7817 0.7817 0.4722 0.6576 0.6576 0.5916 0.6560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.77442016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24035735 PAW double counting = 18939.00296175 -18794.54193916 entropy T*S EENTRO = 0.04074305 eigenvalues EBANDS = -2132.20181304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48177211 eV energy without entropy = -383.52251516 energy(sigma->0) = -383.49535313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.4818732E-04 (-0.3150804E-05) number of electron 183.9999996 magnetization augmentation part 6.1476681 magnetization Broyden mixing: rms(total) = 0.15626E-02 rms(broyden)= 0.15620E-02 rms(prec ) = 0.16840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 7.7249 4.4183 2.9530 2.5667 2.5667 1.5733 1.5733 0.9569 0.9569 1.0757 1.0757 1.1013 1.1013 0.9856 0.9856 0.8000 0.8000 0.3291 0.7814 0.7814 0.4722 0.6577 0.6577 0.5914 0.7184 0.0422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.76112746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24033461 PAW double counting = 18939.26209260 -18794.80105750 entropy T*S EENTRO = 0.04119622 eigenvalues EBANDS = -2132.21550049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48172392 eV energy without entropy = -383.52292014 energy(sigma->0) = -383.49545600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2629045E-04 (-0.8070333E-05) number of electron 183.9999996 magnetization augmentation part 6.1476473 magnetization Broyden mixing: rms(total) = 0.11626E-02 rms(broyden)= 0.11607E-02 rms(prec ) = 0.12658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5940 7.9997 4.8734 2.6103 2.6103 2.8541 2.5251 2.0965 1.4419 1.4419 0.9831 0.9831 1.0041 1.0041 1.1759 0.9932 0.9932 0.9202 0.9202 0.7686 0.7686 0.3291 0.7807 0.6914 0.6914 0.4722 0.5529 0.5529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.74748742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24013508 PAW double counting = 18939.36049706 -18794.89935716 entropy T*S EENTRO = 0.04177623 eigenvalues EBANDS = -2132.22959951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48169763 eV energy without entropy = -383.52347386 energy(sigma->0) = -383.49562304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4096545E-03 (-0.9683515E-05) number of electron 183.9999996 magnetization augmentation part 6.1476811 magnetization Broyden mixing: rms(total) = 0.10608E-02 rms(broyden)= 0.10578E-02 rms(prec ) = 0.11125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 8.0860 4.9096 3.0579 3.0579 2.6965 2.6965 2.1231 1.5687 1.5687 0.9760 0.9760 1.0314 1.0314 1.1900 1.0164 1.0164 0.9196 0.9196 0.7439 0.7439 0.7563 0.7596 0.7596 0.3291 0.6115 0.6115 0.4722 0.4733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.78241768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23950948 PAW double counting = 18939.10889644 -18794.64767269 entropy T*S EENTRO = 0.04227523 eigenvalues EBANDS = -2132.19503616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48210729 eV energy without entropy = -383.52438251 energy(sigma->0) = -383.49619903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8115186E-04 (-0.7823377E-05) number of electron 183.9999996 magnetization augmentation part 6.1476371 magnetization Broyden mixing: rms(total) = 0.74344E-03 rms(broyden)= 0.73018E-03 rms(prec ) = 0.79333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6144 8.2203 5.0676 3.3194 3.3194 2.8102 2.5779 2.1829 0.9922 0.9922 1.3720 1.3720 1.3061 1.1275 1.1275 0.9085 0.9085 0.9931 0.9931 0.3291 0.7450 0.7450 0.8373 0.8373 0.7939 0.4722 0.6609 0.6609 0.5722 0.5722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.78776501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23968331 PAW double counting = 18939.58773518 -18795.12659330 entropy T*S EENTRO = 0.04334796 eigenvalues EBANDS = -2132.19093467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48218844 eV energy without entropy = -383.52553640 energy(sigma->0) = -383.49663776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4546862E-04 (-0.1250472E-04) number of electron 183.9999996 magnetization augmentation part 6.1476686 magnetization Broyden mixing: rms(total) = 0.96261E-03 rms(broyden)= 0.95527E-03 rms(prec ) = 0.10192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 8.2314 5.0124 3.3550 3.3550 2.7443 2.6341 2.0358 1.5628 1.0033 1.0033 1.1873 1.1873 1.2678 1.2678 0.9076 0.9076 0.9842 0.9842 0.7546 0.7546 0.8810 0.8063 0.8063 0.3291 0.6744 0.6744 0.4722 0.5557 0.5557 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.78734307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23969888 PAW double counting = 18939.61075004 -18795.14957277 entropy T*S EENTRO = 0.04405928 eigenvalues EBANDS = -2132.19216436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48223391 eV energy without entropy = -383.52629319 energy(sigma->0) = -383.49692033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2077444E-05 (-0.3178971E-05) number of electron 183.9999996 magnetization augmentation part 6.1476686 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.51063250 -Hartree energ DENC = -20743.78560956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23966693 PAW double counting = 18939.59866465 -18795.13747748 entropy T*S EENTRO = 0.04412823 eigenvalues EBANDS = -2132.19394684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48223598 eV energy without entropy = -383.52636422 energy(sigma->0) = -383.49694539 -------------------------------------------------------------------------------------------------------- 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 -57.5686 2 -57.4103 3 -57.9550 4 -57.6496 5 -57.5300 6 -58.0288 7 -93.0390 8 -93.5030 9 -93.0160 10 -92.7562 11 -92.7376 12 -93.1704 13 -93.5714 14 -93.1414 15 -92.8219 16 -92.8374 17 -79.3596 18 -79.6641 19 -80.4179 20 -80.2195 21 -79.5526 22 -79.8072 23 -80.5168 24 -80.2987 25 -71.9264 26 -72.1846 27 -72.2018 28 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10.93709 10.24273 10.01172 -0.32449 1.42588 -0.00511 Kinetic 2745.92650 2742.30854 2722.52500 -5.82422 19.25634 5.94907 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8964367 -11.5262369 -10.9126773 0.4383330 0.0315092 0.5882908 in kB -1.7617607 -2.0518973 -1.9426716 0.0780319 0.0056093 0.1047274 external PRESSURE = -1.9187765 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting 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0.327E+02 -.122E-01 0.737E-03 -.641E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.32706 10.55254 4.77931 -0.060954 0.023036 0.019654 7.88003 7.93813 4.06159 -0.018201 0.027080 -0.003695 3.97511 9.12912 3.30540 0.001232 -0.004772 -0.004858 19.54000 12.78579 7.40621 -0.068562 -0.049302 -0.019736 16.66980 11.60801 7.52518 -0.024782 -0.071006 -0.000258 17.98900 15.50733 7.39219 -0.002742 0.027049 0.010035 7.93377 9.80109 4.15135 0.099469 0.034406 0.059686 4.92476 10.72243 3.57079 -0.062443 0.006443 -0.029954 10.66933 10.80379 5.29719 0.015630 -0.078309 -0.045834 13.31016 9.48949 5.24884 0.102512 -0.070868 0.238432 11.10744 8.44636 7.17152 0.004443 0.139192 -0.183657 18.34851 11.49709 6.72332 -0.011231 0.013435 0.066844 19.42808 14.51239 6.72106 -0.039483 -0.074075 0.108871 19.22232 8.43091 6.63694 -0.031890 0.088558 0.044953 17.25746 6.41924 5.57388 0.155803 -0.101916 0.020168 17.11376 7.32112 8.50179 -0.301097 -0.093730 -0.194059 8.30983 10.43691 2.67190 -0.025030 0.000540 -0.001964 9.12253 10.23110 5.21826 0.011559 0.014306 -0.012747 5.65002 11.24904 2.15430 0.123737 -0.117241 0.187762 3.85901 11.93527 3.99213 0.231197 0.055843 -0.109253 18.17894 11.66583 5.08561 0.051237 0.025219 -0.035481 18.94643 9.99820 7.05893 0.029403 -0.023751 -0.008699 19.30953 14.27835 5.06991 0.007519 0.050533 -0.122273 20.84070 15.35995 6.95195 0.094192 0.330918 0.250442 11.69995 9.52922 5.91283 0.016985 -0.015265 -0.013233 10.23700 9.20969 8.44501 -0.108889 -0.066188 -0.038444 13.89715 11.11642 5.27207 0.119603 -0.101834 -0.273382 17.84845 7.40452 6.90545 0.014633 -0.008008 -0.025788 18.16151 7.69992 9.80354 0.295889 -0.009362 0.188799 18.30356 5.15858 5.01059 -0.037567 0.189021 -0.106378 5.97854 9.98528 5.66064 0.007787 0.020044 -0.021663 6.56882 11.57108 5.13631 0.000516 -0.045581 -0.015927 7.55262 10.86749 2.22262 0.001014 -0.007715 -0.013629 7.71995 7.47805 5.04711 -0.004548 -0.005905 0.021711 8.83023 7.55618 3.66056 0.018598 -0.010294 -0.004618 7.07770 7.60463 3.38756 -0.025422 -0.040021 -0.018938 3.17996 9.25706 2.55374 0.014970 -0.008234 0.017415 3.50673 8.78131 4.24068 0.004838 0.004821 -0.024158 4.64242 8.32693 2.95387 -0.017053 0.013689 0.004180 5.09422 11.70858 1.51196 -0.133270 0.108476 -0.146825 3.01240 11.67842 4.37556 -0.219165 -0.065614 0.097561 11.16505 11.20816 3.94855 -0.054194 -0.014224 0.056117 10.64881 11.97293 6.22477 -0.012633 -0.003640 -0.010482 14.09093 8.49414 6.07104 -0.094052 0.083602 -0.101558 13.36973 9.07292 3.82012 -0.022903 -0.022875 -0.077969 10.16872 7.46085 6.56891 -0.034757 -0.044797 0.004335 12.29824 7.77435 7.74807 0.071924 -0.042763 0.042674 9.28555 9.53066 8.27813 0.023262 0.000495 0.016518 10.71267 9.81792 9.10328 0.042577 0.076029 0.075382 14.67818 11.37510 4.66608 -0.100836 -0.014385 0.047237 13.97303 11.59123 6.16349 0.042891 0.129950 0.203033 19.40991 12.81366 8.50144 0.021752 0.034116 0.017724 20.56833 12.43095 7.22432 0.034599 -0.007171 -0.029674 18.57221 12.48879 4.72607 -0.014354 -0.012264 0.020875 16.69916 11.46579 8.61522 0.033482 0.019782 0.008403 16.04733 10.80706 7.10029 -0.092147 0.002848 0.023827 16.18294 12.57029 7.31000 -0.015976 0.027124 0.016090 17.96415 16.51671 6.95166 0.001169 -0.009518 0.003836 18.05217 15.62060 8.48695 0.007161 -0.005902 -0.028395 17.02486 15.02663 7.16836 0.011542 -0.018438 -0.007461 19.52778 15.02949 4.49372 -0.014928 -0.046800 0.027977 20.85146 16.04682 7.64552 -0.006567 -0.238369 -0.249150 19.55966 8.33372 5.18738 0.026025 -0.016249 -0.054738 20.39028 8.01222 7.46060 0.032095 -0.038112 0.010311 16.00842 5.77877 6.06720 -0.047308 0.000207 0.027895 17.01450 7.27280 4.38126 -0.007113 0.046749 -0.030322 15.98259 8.29577 8.60539 0.055132 -0.038041 0.005163 16.60610 5.92353 8.67408 0.048580 0.070084 0.003083 18.35834 8.67223 10.02572 -0.023453 0.033995 0.013347 18.97841 7.12401 10.00667 -0.095813 0.035208 -0.022969 19.03840 5.37417 4.33770 -0.071212 -0.024807 0.075162 18.57764 4.39092 5.61550 0.025615 -0.065449 0.052665 ----------------------------------------------------------------------------------- total drift: 0.039083 -0.055730 0.005014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4822359845 eV energy without entropy= -383.5263642158 energy(sigma->0) = -383.49694539 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.507 0.017 2.196 3 0.671 1.503 0.017 2.191 4 0.672 1.494 0.013 2.179 5 0.673 1.508 0.017 2.198 6 0.671 1.503 0.017 2.192 7 0.667 0.961 0.334 1.963 8 0.672 0.958 0.317 1.948 9 0.677 0.959 0.265 1.901 10 0.679 0.983 0.237 1.899 11 0.680 0.983 0.235 1.898 12 0.666 0.962 0.336 1.964 13 0.672 0.962 0.321 1.955 14 0.674 0.966 0.274 1.914 15 0.679 0.979 0.234 1.892 16 0.679 0.981 0.238 1.899 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.956 0.010 4.207 20 1.245 2.947 0.011 4.202 21 1.244 2.949 0.010 4.203 22 1.234 2.976 0.005 4.215 23 1.242 2.953 0.010 4.205 24 1.245 2.941 0.010 4.197 25 0.973 2.193 0.006 3.172 26 0.963 2.238 0.014 3.215 27 0.967 2.232 0.014 3.212 28 0.974 2.195 0.006 3.175 29 0.963 2.239 0.014 3.216 30 0.963 2.233 0.014 3.210 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 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 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.162 41 0.156 0.006 0.000 0.163 42 0.151 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.159 0.004 0.000 0.163 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 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 0.153 66 0.152 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.160 0.004 0.000 0.164 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563041. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8009. 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): 718.413 User time (sec): 639.613 System time (sec): 78.800 Elapsed time (sec): 719.422 Maximum memory used (kb): 1305492. Average memory used (kb): N/A Minor page faults: 411440 Major page faults: 0 Voluntary context switches: 12820