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 09:47:04 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 0.217 0.526 0.329- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.270 0.396 0.283- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.231- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.651 0.641 0.483- 52 1.10 53 1.11 12 1.84 13 1.87 5 0.560 0.581 0.513- 56 1.08 55 1.10 57 1.14 12 1.85 6 0.593 0.776 0.481- 60 1.10 58 1.10 59 1.10 13 1.89 7 0.271 0.489 0.288- 18 1.64 17 1.65 2 1.87 1 1.88 8 0.171 0.535 0.249- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.361 0.539 0.363- 42 1.47 43 1.50 18 1.63 25 1.75 10 0.445 0.472 0.349- 44 1.45 45 1.56 27 1.72 25 1.74 11 0.376 0.420 0.488- 46 1.47 47 1.50 25 1.74 26 1.74 12 0.611 0.578 0.443- 22 1.64 21 1.65 4 1.84 5 1.85 13 0.643 0.727 0.437- 24 1.67 23 1.68 4 1.87 6 1.89 14 0.635 0.422 0.430- 63 1.46 64 1.50 22 1.66 28 1.73 15 0.567 0.322 0.359- 66 1.45 65 1.48 30 1.75 28 1.85 16 0.564 0.366 0.555- 68 1.48 67 1.52 29 1.68 28 1.72 17 0.284 0.519 0.189- 33 0.98 7 1.65 18 0.309 0.513 0.360- 9 1.63 7 1.64 19 0.195 0.562 0.156- 40 0.97 8 1.68 20 0.135 0.595 0.278- 41 0.96 8 1.67 21 0.596 0.587 0.338- 54 0.97 12 1.65 22 0.629 0.501 0.460- 12 1.64 14 1.66 23 0.638 0.715 0.326- 61 0.97 13 1.68 24 0.688 0.773 0.450- 62 0.98 13 1.67 25 0.393 0.472 0.402- 11 1.74 10 1.74 9 1.75 26 0.348 0.459 0.575- 49 1.02 48 1.02 11 1.74 27 0.453 0.556 0.331- 51 0.99 50 1.01 10 1.72 28 0.588 0.373 0.452- 16 1.72 14 1.73 15 1.85 29 0.598 0.385 0.641- 69 1.07 70 1.08 16 1.68 30 0.603 0.258 0.322- 72 1.00 71 1.01 15 1.75 31 0.206 0.498 0.388- 1 1.10 32 0.226 0.577 0.353- 1 1.10 33 0.259 0.542 0.159- 17 0.98 34 0.265 0.372 0.348- 2 1.10 35 0.302 0.376 0.256- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.113 0.462 0.181- 3 1.10 38 0.124 0.438 0.294- 3 1.10 39 0.162 0.415 0.208- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.107 0.581 0.304- 20 0.96 42 0.377 0.559 0.274- 9 1.47 43 0.363 0.597 0.426- 9 1.50 44 0.476 0.436 0.405- 10 1.45 45 0.448 0.437 0.256- 10 1.56 46 0.345 0.370 0.453- 11 1.47 47 0.417 0.388 0.528- 11 1.50 48 0.316 0.476 0.564- 26 1.02 49 0.364 0.490 0.619- 26 1.02 50 0.485 0.566 0.316- 27 1.01 51 0.443 0.585 0.381- 27 0.99 52 0.644 0.643 0.555- 4 1.10 53 0.687 0.630 0.475- 4 1.11 54 0.610 0.624 0.307- 21 0.97 55 0.564 0.586 0.585- 5 1.10 56 0.546 0.533 0.496- 5 1.08 57 0.537 0.622 0.488- 5 1.14 58 0.592 0.826 0.452- 6 1.10 59 0.595 0.782 0.554- 6 1.10 60 0.560 0.752 0.466- 6 1.10 61 0.644 0.753 0.287- 23 0.97 62 0.688 0.806 0.499- 24 0.98 63 0.645 0.417 0.335- 14 1.46 64 0.673 0.400 0.486- 14 1.50 65 0.527 0.290 0.394- 15 1.48 66 0.560 0.364 0.282- 15 1.45 67 0.526 0.416 0.565- 16 1.52 68 0.546 0.298 0.567- 16 1.48 69 0.605 0.436 0.659- 29 1.07 70 0.627 0.357 0.657- 29 1.08 71 0.627 0.270 0.278- 30 1.01 72 0.612 0.220 0.362- 30 1.00 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) 0.217446860 0.526369300 0.329395180 0.269886340 0.395827740 0.282582630 0.139576240 0.455046170 0.231086860 0.651279480 0.641430220 0.482667150 0.560242150 0.580673280 0.512941420 0.592971570 0.775805710 0.480906840 0.271345630 0.489233760 0.288178000 0.171028930 0.534710190 0.249266790 0.360788470 0.538636680 0.362755210 0.445210590 0.471944030 0.348604420 0.376414910 0.420022730 0.487710390 0.611212390 0.578143720 0.443339310 0.642521890 0.727459550 0.436673600 0.634625110 0.421989040 0.429614750 0.567460730 0.321787530 0.358558290 0.563888930 0.366269140 0.555447770 0.283714230 0.519196000 0.188549280 0.309354650 0.512730210 0.360397010 0.195435750 0.562335830 0.155615760 0.135150290 0.595070630 0.278232740 0.595916590 0.586878650 0.338086010 0.629015600 0.501385850 0.459573420 0.637777700 0.715281720 0.326183830 0.688346910 0.773437850 0.450280250 0.393465740 0.472144310 0.401530050 0.348138600 0.458908430 0.574911850 0.453230050 0.555902020 0.331188250 0.588338050 0.372862790 0.452102090 0.597748680 0.385392060 0.640823550 0.603218020 0.258483450 0.322216290 0.206369150 0.498050950 0.388447550 0.226060320 0.577022540 0.353144270 0.258926720 0.542410840 0.158889990 0.264563830 0.372477500 0.348303500 0.301595580 0.376478650 0.255771000 0.243123190 0.378882170 0.237534840 0.113066290 0.461628150 0.181326850 0.123992800 0.438067330 0.293539310 0.161545500 0.414625280 0.207840470 0.176709240 0.584350360 0.112147810 0.107144690 0.581459980 0.303934020 0.376969210 0.558524290 0.273913130 0.362654240 0.596738250 0.426136590 0.476256160 0.435730940 0.405366260 0.448260280 0.437216260 0.255835640 0.345186750 0.369827980 0.452846580 0.416609260 0.387780210 0.528056220 0.316491520 0.475806130 0.564123680 0.363647030 0.490058150 0.618721990 0.485286580 0.565726660 0.316109990 0.443381170 0.584735410 0.381434470 0.644156030 0.643127130 0.554753670 0.687058560 0.629500590 0.474523320 0.609652690 0.623769450 0.306615640 0.563813710 0.585795740 0.585284670 0.545733870 0.532676130 0.495786320 0.537099160 0.621980070 0.488035560 0.591818570 0.826433570 0.451926010 0.594902820 0.782044720 0.553855670 0.560490680 0.752474730 0.466496980 0.643819820 0.752795120 0.286631760 0.688152530 0.805693830 0.499274360 0.644660170 0.416919760 0.334626770 0.673494520 0.400227430 0.485967090 0.526704780 0.289639000 0.393610400 0.560229340 0.364442550 0.281761470 0.526016850 0.416486020 0.565254180 0.546230930 0.297778560 0.567344160 0.604942860 0.435941380 0.659000390 0.626945440 0.356671390 0.656961060 0.627171370 0.269780240 0.277617680 0.611992650 0.220169010 0.361637420 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) 0.21744686 0.52636930 0.32939518 0.26988634 0.39582774 0.28258263 0.13957624 0.45504617 0.23108686 0.65127948 0.64143022 0.48266715 0.56024215 0.58067328 0.51294142 0.59297157 0.77580571 0.48090684 0.27134563 0.48923376 0.28817800 0.17102893 0.53471019 0.24926679 0.36078847 0.53863668 0.36275521 0.44521059 0.47194403 0.34860442 0.37641491 0.42002273 0.48771039 0.61121239 0.57814372 0.44333931 0.64252189 0.72745955 0.43667360 0.63462511 0.42198904 0.42961475 0.56746073 0.32178753 0.35855829 0.56388893 0.36626914 0.55544777 0.28371423 0.51919600 0.18854928 0.30935465 0.51273021 0.36039701 0.19543575 0.56233583 0.15561576 0.13515029 0.59507063 0.27823274 0.59591659 0.58687865 0.33808601 0.62901560 0.50138585 0.45957342 0.63777770 0.71528172 0.32618383 0.68834691 0.77343785 0.45028025 0.39346574 0.47214431 0.40153005 0.34813860 0.45890843 0.57491185 0.45323005 0.55590202 0.33118825 0.58833805 0.37286279 0.45210209 0.59774868 0.38539206 0.64082355 0.60321802 0.25848345 0.32221629 0.20636915 0.49805095 0.38844755 0.22606032 0.57702254 0.35314427 0.25892672 0.54241084 0.15888999 0.26456383 0.37247750 0.34830350 0.30159558 0.37647865 0.25577100 0.24312319 0.37888217 0.23753484 0.11306629 0.46162815 0.18132685 0.12399280 0.43806733 0.29353931 0.16154550 0.41462528 0.20784047 0.17670924 0.58435036 0.11214781 0.10714469 0.58145998 0.30393402 0.37696921 0.55852429 0.27391313 0.36265424 0.59673825 0.42613659 0.47625616 0.43573094 0.40536626 0.44826028 0.43721626 0.25583564 0.34518675 0.36982798 0.45284658 0.41660926 0.38778021 0.52805622 0.31649152 0.47580613 0.56412368 0.36364703 0.49005815 0.61872199 0.48528658 0.56572666 0.31610999 0.44338117 0.58473541 0.38143447 0.64415603 0.64312713 0.55475367 0.68705856 0.62950059 0.47452332 0.60965269 0.62376945 0.30661564 0.56381371 0.58579574 0.58528467 0.54573387 0.53267613 0.49578632 0.53709916 0.62198007 0.48803556 0.59181857 0.82643357 0.45192601 0.59490282 0.78204472 0.55385567 0.56049068 0.75247473 0.46649698 0.64381982 0.75279512 0.28663176 0.68815253 0.80569383 0.49927436 0.64466017 0.41691976 0.33462677 0.67349452 0.40022743 0.48596709 0.52670478 0.28963900 0.39361040 0.56022934 0.36444255 0.28176147 0.52601685 0.41648602 0.56525418 0.54623093 0.29777856 0.56734416 0.60494286 0.43594138 0.65900039 0.62694544 0.35667139 0.65696106 0.62717137 0.26978024 0.27761768 0.61199265 0.22016901 0.36163742 position of ions in cartesian coordinates (Angst): 6.52340580 10.52738600 4.94092770 8.09659020 7.91655480 4.23873945 4.18728720 9.10092340 3.46630290 19.53838440 12.82860440 7.24000725 16.80726450 11.61346560 7.69412130 17.78914710 15.51611420 7.21360260 8.14036890 9.78467520 4.32267000 5.13086790 10.69420380 3.73900185 10.82365410 10.77273360 5.44132815 13.35631770 9.43888060 5.22906630 11.29244730 8.40045460 7.31565585 18.33637170 11.56287440 6.65008965 19.27565670 14.54919100 6.55010400 19.03875330 8.43978080 6.44422125 17.02382190 6.43575060 5.37837435 16.91666790 7.32538280 8.33171655 8.51142690 10.38392000 2.82823920 9.28063950 10.25460420 5.40595515 5.86307250 11.24671660 2.33423640 4.05450870 11.90141260 4.17349110 17.87749770 11.73757300 5.07129015 18.87046800 10.02771700 6.89360130 19.13333100 14.30563440 4.89275745 20.65040730 15.46875700 6.75420375 11.80397220 9.44288620 6.02295075 10.44415800 9.17816860 8.62367775 13.59690150 11.11804040 4.96782375 17.65014150 7.45725580 6.78153135 17.93246040 7.70784120 9.61235325 18.09654060 5.16966900 4.83324435 6.19107450 9.96101900 5.82671325 6.78180960 11.54045080 5.29716405 7.76780160 10.84821680 2.38334985 7.93691490 7.44955000 5.22455250 9.04786740 7.52957300 3.83656500 7.29369570 7.57764340 3.56302260 3.39198870 9.23256300 2.71990275 3.71978400 8.76134660 4.40308965 4.84636500 8.29250560 3.11760705 5.30127720 11.68700720 1.68221715 3.21434070 11.62919960 4.55901030 11.30907630 11.17048580 4.10869695 10.87962720 11.93476500 6.39204885 14.28768480 8.71461880 6.08049390 13.44780840 8.74432520 3.83753460 10.35560250 7.39655960 6.79269870 12.49827780 7.75560420 7.92084330 9.49474560 9.51612260 8.46185520 10.90941090 9.80116300 9.28082985 14.55859740 11.31453320 4.74164985 13.30143510 11.69470820 5.72151705 19.32468090 12.86254260 8.32130505 20.61175680 12.59001180 7.11784980 18.28958070 12.47538900 4.59923460 16.91441130 11.71591480 8.77927005 16.37201610 10.65352260 7.43679480 16.11297480 12.43960140 7.32053340 17.75455710 16.52867140 6.77889015 17.84708460 15.64089440 8.30783505 16.81472040 15.04949460 6.99745470 19.31459460 15.05590240 4.29947640 20.64457590 16.11387660 7.48911540 19.33980510 8.33839520 5.01940155 20.20483560 8.00454860 7.28950635 15.80114340 5.79278000 5.90415600 16.80688020 7.28885100 4.22642205 15.78050550 8.32972040 8.47881270 16.38692790 5.95557120 8.51016240 18.14828580 8.71882760 9.88500585 18.80836320 7.13342780 9.85441590 18.81514110 5.39560480 4.16426520 18.35977950 4.40338020 5.42456130 -------------------------------------------------------------------------------------------------------- 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 563029. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7997. 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 2397 Maximum index for augmentation-charges 1422 (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) : 0.1447469E+04 (-0.4423757E+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 = 14797.80571963 -Hartree energ DENC = -20314.02396737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08813245 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03791166 eigenvalues EBANDS = -1106.28835960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.46938895 eV energy without entropy = 1447.43147728 energy(sigma->0) = 1447.45675173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1215841E+04 (-0.1138505E+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 = 14797.80571963 -Hartree energ DENC = -20314.02396737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08813245 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05146049 eigenvalues EBANDS = -2322.14260147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.62869590 eV energy without entropy = 231.57723541 energy(sigma->0) = 231.61154240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5961950E+03 (-0.5928687E+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 = 14797.80571963 -Hartree energ DENC = -20314.02396737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08813245 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01740213 eigenvalues EBANDS = -2918.30351312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.56627411 eV energy without entropy = -364.58367624 energy(sigma->0) = -364.57207482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6794943E+02 (-0.6768401E+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 = 14797.80571963 -Hartree energ DENC = -20314.02396737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08813245 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02297728 eigenvalues EBANDS = -2986.25851854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.51570437 eV energy without entropy = -432.53868165 energy(sigma->0) = -432.52336347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1513142E+01 (-0.1510409E+01) number of electron 183.9999946 magnetization augmentation part 8.2772278 magnetization Broyden mixing: rms(total) = 0.42746E+01 rms(broyden)= 0.42722E+01 rms(prec ) = 0.44349E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -20314.02396737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08813245 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02287473 eigenvalues EBANDS = -2987.77155750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.02884589 eV energy without entropy = -434.05172062 energy(sigma->0) = -434.03647080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600723E+02 (-0.1500636E+02) number of electron 183.9999954 magnetization augmentation part 6.3741726 magnetization Broyden mixing: rms(total) = 0.20954E+01 rms(broyden)= 0.20946E+01 rms(prec ) = 0.21334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 1.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -20743.90652527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.37797509 PAW double counting = 10152.85801355 -10007.38256143 entropy T*S EENTRO = 0.04057520 eigenvalues EBANDS = -2532.05651962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.02161726 eV energy without entropy = -388.06219246 energy(sigma->0) = -388.03514233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3467200E+01 (-0.1309236E+01) number of electron 183.9999954 magnetization augmentation part 6.0917801 magnetization Broyden mixing: rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01 rms(prec ) = 0.10666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 1.2819 1.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -20885.96254950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.50767243 PAW double counting = 15094.85847259 -14950.09508443 entropy T*S EENTRO = 0.02259072 eigenvalues EBANDS = -2393.93294430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.55441725 eV energy without entropy = -384.57700797 energy(sigma->0) = -384.56194749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1468463E+01 (-0.2027073E+00) number of electron 183.9999952 magnetization augmentation part 6.1761895 magnetization Broyden mixing: rms(total) = 0.43668E+00 rms(broyden)= 0.43662E+00 rms(prec ) = 0.45625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.2540 1.0709 1.0709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -20960.34945162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.52263942 PAW double counting = 17330.44347974 -17185.91103850 entropy T*S EENTRO = 0.04700187 eigenvalues EBANDS = -2321.88601072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08595460 eV energy without entropy = -383.13295647 energy(sigma->0) = -383.10162189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5406666E+00 (-0.9249146E-01) number of electron 183.9999954 magnetization augmentation part 6.1555383 magnetization Broyden mixing: rms(total) = 0.10826E+00 rms(broyden)= 0.10815E+00 rms(prec ) = 0.12768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 2.3244 1.0487 1.0487 0.8922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21043.13979892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.59704108 PAW double counting = 19003.89789642 -18859.65114375 entropy T*S EENTRO = 0.02286057 eigenvalues EBANDS = -2242.31956862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.54528800 eV energy without entropy = -382.56814857 energy(sigma->0) = -382.55290819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6844912E-01 (-0.1252597E-01) number of electron 183.9999954 magnetization augmentation part 6.1430022 magnetization Broyden mixing: rms(total) = 0.85246E-01 rms(broyden)= 0.85202E-01 rms(prec ) = 0.10212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 2.2684 1.2658 0.9204 1.0385 1.0385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21064.00018845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21836275 PAW double counting = 19127.75350379 -18983.48971509 entropy T*S EENTRO = 0.04017386 eigenvalues EBANDS = -2222.04640097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.47683888 eV energy without entropy = -382.51701275 energy(sigma->0) = -382.49023017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3618964E-01 (-0.1199729E-01) number of electron 183.9999953 magnetization augmentation part 6.1413886 magnetization Broyden mixing: rms(total) = 0.78225E-01 rms(broyden)= 0.78085E-01 rms(prec ) = 0.92402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 2.1694 1.6017 1.1031 1.1031 0.7601 0.5612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21079.03861763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44456904 PAW double counting = 19113.65794002 -18969.32818623 entropy T*S EENTRO = 0.04904906 eigenvalues EBANDS = -2207.27282872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44064924 eV energy without entropy = -382.48969830 energy(sigma->0) = -382.45699893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2185830E-01 (-0.4046854E-02) number of electron 183.9999953 magnetization augmentation part 6.1409281 magnetization Broyden mixing: rms(total) = 0.43305E-01 rms(broyden)= 0.43240E-01 rms(prec ) = 0.57408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2332 2.1472 2.1472 1.0807 1.0807 0.8407 0.8407 0.4949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21090.05857128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62345823 PAW double counting = 19102.95738336 -18958.59280046 entropy T*S EENTRO = 0.05043333 eigenvalues EBANDS = -2196.44611934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41879094 eV energy without entropy = -382.46922427 energy(sigma->0) = -382.43560205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1208368E-01 (-0.1531381E-02) number of electron 183.9999953 magnetization augmentation part 6.1367895 magnetization Broyden mixing: rms(total) = 0.28791E-01 rms(broyden)= 0.28768E-01 rms(prec ) = 0.41311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2444 2.3971 2.3971 1.0866 1.0866 0.8767 0.8767 0.7572 0.4770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21104.84898243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88042837 PAW double counting = 19101.13338324 -18956.73993634 entropy T*S EENTRO = 0.04826286 eigenvalues EBANDS = -2181.92728818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40670726 eV energy without entropy = -382.45497012 energy(sigma->0) = -382.42279488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3924257E-02 (-0.6837237E-03) number of electron 183.9999953 magnetization augmentation part 6.1361466 magnetization Broyden mixing: rms(total) = 0.19197E-01 rms(broyden)= 0.19181E-01 rms(prec ) = 0.29764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 2.6531 2.6531 1.0529 1.0529 1.0542 1.0542 0.7233 0.7233 0.4738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21116.72824425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05473007 PAW double counting = 19090.53438429 -18946.11784539 entropy T*S EENTRO = 0.04934766 eigenvalues EBANDS = -2170.24258059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40278300 eV energy without entropy = -382.45213065 energy(sigma->0) = -382.41923222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3086204E-02 (-0.5268372E-03) number of electron 183.9999953 magnetization augmentation part 6.1350565 magnetization Broyden mixing: rms(total) = 0.13648E-01 rms(broyden)= 0.13629E-01 rms(prec ) = 0.21477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 3.2851 2.4992 1.0339 1.0339 1.1357 1.1357 1.0686 0.6812 0.6812 0.4641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21129.04626222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20701264 PAW double counting = 19073.78959477 -18929.35424539 entropy T*S EENTRO = 0.05028101 eigenvalues EBANDS = -2158.09967523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40586920 eV energy without entropy = -382.45615021 energy(sigma->0) = -382.42262954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7291597E-02 (-0.4475085E-03) number of electron 183.9999953 magnetization augmentation part 6.1331437 magnetization Broyden mixing: rms(total) = 0.26443E-01 rms(broyden)= 0.26382E-01 rms(prec ) = 0.31374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 3.5502 2.5071 1.3106 1.3106 0.9475 0.9475 1.0681 1.0100 0.6379 0.4808 0.3534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21138.46318504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30447741 PAW double counting = 19060.30574018 -18915.86092640 entropy T*S EENTRO = 0.04673107 eigenvalues EBANDS = -2148.79342323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41316080 eV energy without entropy = -382.45989187 energy(sigma->0) = -382.42873782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8415121E-02 (-0.4054056E-03) number of electron 183.9999953 magnetization augmentation part 6.1338469 magnetization Broyden mixing: rms(total) = 0.14140E-01 rms(broyden)= 0.14021E-01 rms(prec ) = 0.17331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 4.4975 2.3470 2.3470 1.0331 1.0331 1.1007 1.1007 0.9769 0.6926 0.6926 0.4661 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21145.04920227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34664472 PAW double counting = 19049.33166956 -18904.88532522 entropy T*S EENTRO = 0.05073961 eigenvalues EBANDS = -2142.26352753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42157592 eV energy without entropy = -382.47231553 energy(sigma->0) = -382.43848912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9043608E-02 (-0.2343038E-03) number of electron 183.9999953 magnetization augmentation part 6.1337011 magnetization Broyden mixing: rms(total) = 0.98078E-02 rms(broyden)= 0.98041E-02 rms(prec ) = 0.11536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 5.3618 2.4800 2.4800 1.1342 1.1342 1.0433 1.0433 1.0804 0.8038 0.7736 0.7736 0.4696 0.3223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21151.97209723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38823305 PAW double counting = 19044.05214223 -18899.60366715 entropy T*S EENTRO = 0.05017322 eigenvalues EBANDS = -2135.39282888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43061953 eV energy without entropy = -382.48079274 energy(sigma->0) = -382.44734393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8203133E-02 (-0.1082385E-03) number of electron 183.9999953 magnetization augmentation part 6.1332418 magnetization Broyden mixing: rms(total) = 0.47497E-02 rms(broyden)= 0.47041E-02 rms(prec ) = 0.58716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 5.9690 2.5676 2.5676 1.3275 1.3275 1.2191 0.9882 0.9882 0.8080 0.8080 0.7246 0.7246 0.4686 0.3239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21154.71330726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38996077 PAW double counting = 19046.12780513 -18901.67822172 entropy T*S EENTRO = 0.04871264 eigenvalues EBANDS = -2132.66119745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43882266 eV energy without entropy = -382.48753530 energy(sigma->0) = -382.45506021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5790317E-02 (-0.2703822E-04) number of electron 183.9999953 magnetization augmentation part 6.1334009 magnetization Broyden mixing: rms(total) = 0.26028E-02 rms(broyden)= 0.26018E-02 rms(prec ) = 0.34047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 6.5563 3.0898 2.3813 1.9009 1.1852 1.1852 1.1147 1.1147 0.9056 0.9056 0.8024 0.7315 0.7315 0.4690 0.3238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21155.82104869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38395024 PAW double counting = 19051.79517023 -18907.34459373 entropy T*S EENTRO = 0.04906235 eigenvalues EBANDS = -2131.55457860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44461298 eV energy without entropy = -382.49367533 energy(sigma->0) = -382.46096710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5438118E-02 (-0.3073671E-04) number of electron 183.9999953 magnetization augmentation part 6.1333324 magnetization Broyden mixing: rms(total) = 0.17404E-02 rms(broyden)= 0.17358E-02 rms(prec ) = 0.22028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6391 7.2966 3.5568 2.3750 2.3750 1.2810 1.2810 1.1042 1.1042 0.9611 0.9611 0.8977 0.7861 0.7269 0.7269 0.4691 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21156.62342842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37516592 PAW double counting = 19056.83893557 -18912.38804862 entropy T*S EENTRO = 0.04925018 eigenvalues EBANDS = -2130.74935094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45005110 eV energy without entropy = -382.49930128 energy(sigma->0) = -382.46646782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3065286E-02 (-0.1510608E-04) number of electron 183.9999953 magnetization augmentation part 6.1332660 magnetization Broyden mixing: rms(total) = 0.15209E-02 rms(broyden)= 0.15197E-02 rms(prec ) = 0.18106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6753 7.5752 4.0800 2.4412 2.4412 1.2321 1.2321 1.2593 1.1903 1.1903 0.9465 0.9465 0.8386 0.8386 0.7375 0.7375 0.4690 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21156.97288506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36972331 PAW double counting = 19058.67431748 -18914.22323852 entropy T*S EENTRO = 0.04934263 eigenvalues EBANDS = -2130.39780144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45311638 eV energy without entropy = -382.50245901 energy(sigma->0) = -382.46956392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1381270E-02 (-0.6338713E-05) number of electron 183.9999953 magnetization augmentation part 6.1331214 magnetization Broyden mixing: rms(total) = 0.61880E-03 rms(broyden)= 0.61438E-03 rms(prec ) = 0.78475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6795 7.7464 4.2592 2.5036 2.5036 1.6124 1.2160 1.2160 1.1934 1.1934 0.9642 0.9642 0.8936 0.8936 0.8078 0.7358 0.7358 0.4690 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21157.11926650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36847224 PAW double counting = 19058.75548959 -18914.30474321 entropy T*S EENTRO = 0.04918340 eigenvalues EBANDS = -2130.25105839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45449765 eV energy without entropy = -382.50368105 energy(sigma->0) = -382.47089212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5565560E-03 (-0.1290404E-05) number of electron 183.9999953 magnetization augmentation part 6.1331146 magnetization Broyden mixing: rms(total) = 0.57086E-03 rms(broyden)= 0.56990E-03 rms(prec ) = 0.68821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7448 8.1332 4.8078 2.6777 2.6777 1.9502 1.2546 1.2546 1.2468 1.2468 0.9609 0.9609 1.0139 1.0139 0.8716 0.8221 0.7326 0.7326 0.4690 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21157.15093620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36727115 PAW double counting = 19057.53280560 -18913.08202510 entropy T*S EENTRO = 0.04915640 eigenvalues EBANDS = -2130.21875128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45505421 eV energy without entropy = -382.50421061 energy(sigma->0) = -382.47143967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4555575E-03 (-0.2032549E-05) number of electron 183.9999953 magnetization augmentation part 6.1331637 magnetization Broyden mixing: rms(total) = 0.39020E-03 rms(broyden)= 0.39009E-03 rms(prec ) = 0.45681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7694 8.3496 5.3623 2.7005 2.7005 2.2638 1.3302 1.3302 1.1631 1.1631 1.0686 1.0686 0.9769 0.9769 1.0043 0.8337 0.8337 0.7349 0.7349 0.4690 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21157.20457572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36681657 PAW double counting = 19056.88810284 -18912.43727186 entropy T*S EENTRO = 0.04916728 eigenvalues EBANDS = -2130.16517410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45550977 eV energy without entropy = -382.50467704 energy(sigma->0) = -382.47189886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1380411E-03 (-0.3115855E-06) number of electron 183.9999953 magnetization augmentation part 6.1331624 magnetization Broyden mixing: rms(total) = 0.19537E-03 rms(broyden)= 0.19478E-03 rms(prec ) = 0.24614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8065 8.5517 5.6141 3.1682 2.6140 2.2522 1.6244 1.3095 1.3095 1.3211 1.3211 0.9623 0.9623 1.0470 1.0470 0.7347 0.7347 0.8819 0.8819 0.8065 0.4690 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21157.22191969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36698293 PAW double counting = 19056.91888961 -18912.46822581 entropy T*S EENTRO = 0.04920059 eigenvalues EBANDS = -2130.14800066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45564781 eV energy without entropy = -382.50484839 energy(sigma->0) = -382.47204800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1074595E-03 (-0.3828753E-06) number of electron 183.9999953 magnetization augmentation part 6.1331485 magnetization Broyden mixing: rms(total) = 0.14887E-03 rms(broyden)= 0.14850E-03 rms(prec ) = 0.17433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7947 8.5824 5.8970 3.3555 2.3223 2.1877 2.1877 1.1656 1.1656 1.2964 1.2964 1.1164 1.1164 0.9617 0.9617 1.0535 0.7349 0.7349 0.8754 0.8754 0.8029 0.4690 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21157.24094034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36704797 PAW double counting = 19056.82797259 -18912.37731734 entropy T*S EENTRO = 0.04920280 eigenvalues EBANDS = -2130.12914616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45575527 eV energy without entropy = -382.50495807 energy(sigma->0) = -382.47215620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2994587E-04 (-0.1174473E-06) number of electron 183.9999953 magnetization augmentation part 6.1331410 magnetization Broyden mixing: rms(total) = 0.12492E-03 rms(broyden)= 0.12485E-03 rms(prec ) = 0.14287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8001 8.6041 6.1062 3.5726 2.4717 2.4717 1.8579 1.2608 1.2608 1.4184 1.2602 1.2602 0.9577 0.9577 0.9773 0.9773 1.0301 1.0301 0.7344 0.7344 0.8334 0.8334 0.4690 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21157.24556740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36706515 PAW double counting = 19056.95936170 -18912.50868312 entropy T*S EENTRO = 0.04919480 eigenvalues EBANDS = -2130.12458156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45578521 eV energy without entropy = -382.50498001 energy(sigma->0) = -382.47218348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2344208E-04 (-0.9583240E-07) number of electron 183.9999953 magnetization augmentation part 6.1331496 magnetization Broyden mixing: rms(total) = 0.89370E-04 rms(broyden)= 0.89329E-04 rms(prec ) = 0.10169E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8284 8.7131 6.3343 3.8608 2.4337 2.3684 2.3684 1.5275 1.5275 1.1921 1.1921 1.2477 1.2477 0.9608 0.9608 1.0727 1.0727 0.7348 0.7348 0.9806 0.8764 0.8764 0.8066 0.4690 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21157.24967371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36700009 PAW double counting = 19056.93999579 -18912.48928040 entropy T*S EENTRO = 0.04919701 eigenvalues EBANDS = -2130.12047266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45580865 eV energy without entropy = -382.50500566 energy(sigma->0) = -382.47220766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1634748E-04 (-0.6244941E-07) number of electron 183.9999953 magnetization augmentation part 6.1331587 magnetization Broyden mixing: rms(total) = 0.86909E-04 rms(broyden)= 0.86808E-04 rms(prec ) = 0.95398E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8573 8.7907 6.7812 4.4542 2.7914 2.3912 2.3912 1.5840 1.5840 1.2098 1.2098 1.2240 1.2240 0.9597 0.9597 1.0953 1.0314 1.0314 0.7346 0.7346 0.9070 0.9070 0.8219 0.8219 0.4690 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21157.25273506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36686774 PAW double counting = 19056.93414975 -18912.48338830 entropy T*S EENTRO = 0.04918854 eigenvalues EBANDS = -2130.11733290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45582500 eV energy without entropy = -382.50501354 energy(sigma->0) = -382.47222118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7626224E-05 (-0.3401286E-07) number of electron 183.9999953 magnetization augmentation part 6.1331587 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14797.80571963 -Hartree energ DENC = -21157.25690771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36694042 PAW double counting = 19056.96756744 -18912.51682656 entropy T*S EENTRO = 0.04918813 eigenvalues EBANDS = -2130.11321958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45583263 eV energy without entropy = -382.50502076 energy(sigma->0) = -382.47222867 -------------------------------------------------------------------------------------------------------- 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 -57.5168 2 -57.4131 3 -57.9400 4 -57.7278 5 -57.3649 6 -58.0370 7 -93.0369 8 -93.4630 9 -93.0099 10 -92.8094 11 -92.7600 12 -93.0520 13 -93.6532 14 -93.0840 15 -93.0634 16 -92.5830 17 -79.3692 18 -79.7885 19 -80.3966 20 -80.1590 21 -79.6589 22 -79.6377 23 -80.4230 24 -80.2906 25 -71.9637 26 -72.1990 27 -72.2048 28 -71.8894 29 -72.1917 30 -72.3736 31 -41.6810 32 -41.5769 33 -43.3880 34 -41.1734 35 -41.1380 36 -41.2454 37 -41.7591 38 -41.7927 39 -41.7133 40 -44.7608 41 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-.405E-04 0.694E-04 0.342E+02 -.201E+01 -.292E+02 -.361E+02 0.358E+01 0.294E+02 0.217E+01 -.189E+01 -.305E+00 0.182E-03 -.691E-04 0.349E-04 0.174E+02 0.586E+02 -.250E+02 -.186E+02 -.618E+02 0.254E+02 0.118E+01 0.288E+01 -.433E+00 0.123E-03 0.841E-04 -.711E-05 -.290E+02 -.524E+02 -.570E+02 0.297E+02 0.564E+02 0.580E+02 -.120E+01 -.575E+01 -.164E+01 -.461E-04 -.302E-03 -.107E-03 -.745E+02 0.530E+02 -.458E+02 0.776E+02 -.552E+02 0.467E+02 -.484E+01 0.319E+01 -.143E+01 -.236E-03 0.150E-03 -.116E-03 -.704E+02 0.111E+02 0.663E+02 0.760E+02 -.942E+01 -.715E+02 -.522E+01 -.165E+01 0.501E+01 -.447E-04 0.286E-04 0.938E-04 -.344E+02 0.854E+02 -.321E+02 0.365E+02 -.916E+02 0.369E+02 -.190E+01 0.581E+01 -.439E+01 -.167E-04 0.118E-03 -.352E-05 ----------------------------------------------------------------------------------------------- 0.324E+02 -.552E+02 -.342E+02 0.135E-12 0.398E-12 0.490E-12 -.323E+02 0.551E+02 0.342E+02 0.170E-02 -.250E-02 0.893E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.52341 10.52739 4.94093 0.137677 -0.030874 0.048733 8.09659 7.91655 4.23874 0.035153 -0.054701 0.043429 4.18729 9.10092 3.46630 0.028516 0.013711 0.009748 19.53838 12.82860 7.24001 0.261213 0.579443 0.062836 16.80726 11.61347 7.69412 -0.799484 1.418451 -0.697603 17.78915 15.51611 7.21360 0.098823 -0.093328 0.067939 8.14037 9.78468 4.32267 -0.420079 -0.188600 -0.175225 5.13087 10.69420 3.73900 -0.194158 0.199609 -0.058904 10.82365 10.77273 5.44133 0.074409 -0.091672 0.217574 13.35632 9.43888 5.22907 -0.641018 -0.584319 -0.795597 11.29245 8.40045 7.31566 -0.015432 0.229237 0.682815 18.33637 11.56287 6.65009 -0.404161 -0.594122 0.195025 19.27566 14.54919 6.55010 -0.119005 0.119319 -0.230616 19.03875 8.43978 6.44422 0.109313 0.391609 1.273252 17.02382 6.43575 5.37837 1.129686 -0.112179 1.442901 16.91667 7.32538 8.33172 -1.179436 0.574388 -0.083760 8.51143 10.38392 2.82824 -0.073394 0.136114 -0.060002 9.28064 10.25460 5.40596 -0.409108 -0.047053 0.144060 5.86307 11.24672 2.33424 0.054954 -0.112032 0.158202 4.05451 11.90141 4.17349 0.326570 -0.041533 -0.179572 17.87750 11.73757 5.07129 -0.060726 -0.312736 0.067520 18.87047 10.02772 6.89360 0.334436 -0.412438 -0.318229 19.13333 14.30563 4.89276 0.092366 0.074999 0.055962 20.65041 15.46876 6.75420 -0.006444 0.349554 0.326004 11.80397 9.44289 6.02295 0.200291 0.174180 -0.391107 10.44416 9.17817 8.62368 -0.075948 0.003894 -0.257169 13.59690 11.11804 4.96782 0.813550 -0.653518 -0.719640 17.65014 7.45726 6.78153 -0.218398 -0.746309 -2.013626 17.93246 7.70784 9.61235 2.999141 0.898192 2.144775 18.09654 5.16967 4.83324 -0.853942 0.842335 -0.019221 6.19107 9.96102 5.82671 -0.034068 -0.006513 0.013494 6.78181 11.54045 5.29716 -0.039821 0.012278 -0.005090 7.76780 10.84822 2.38335 0.094045 -0.087818 0.079385 7.93691 7.44955 5.22455 0.005760 0.051029 -0.052586 9.04787 7.52957 3.83657 -0.050713 0.037418 0.022995 7.29370 7.57764 3.56302 0.040552 0.017245 0.033743 3.39199 9.23256 2.71990 -0.055902 -0.009670 -0.051264 3.71978 8.76135 4.40309 -0.025608 -0.021033 0.022464 4.84637 8.29251 3.11761 0.019610 0.006717 -0.010964 5.30128 11.68701 1.68222 -0.105603 0.085075 -0.118803 3.21434 11.62920 4.55901 -0.258218 -0.073214 0.111639 11.30908 11.17049 4.10870 -0.248869 0.040840 -0.200109 10.87963 11.93477 6.39205 0.031103 -0.075811 -0.070274 14.28768 8.71462 6.08049 0.559942 -0.331382 0.474940 13.44781 8.74433 3.83753 -0.192763 0.390706 0.745081 10.35560 7.39656 6.79270 -0.250918 -0.290588 -0.114537 12.49828 7.75560 7.92084 -0.011200 0.040772 -0.137571 9.49475 9.51612 8.46186 0.052516 -0.089335 -0.024042 10.90941 9.80116 9.28083 0.138165 -0.062819 -0.056893 14.55860 11.31453 4.74165 0.626193 0.587617 -0.329954 13.30144 11.69471 5.72152 -0.102930 0.819660 0.985043 19.32468 12.86254 8.32131 0.197612 0.070470 0.103476 20.61176 12.59001 7.11785 -0.206100 -0.052534 -0.083392 18.28958 12.47539 4.59923 0.169007 0.415977 -0.189781 16.91441 11.71591 8.77927 0.104885 -0.113873 0.027267 16.37202 10.65352 7.43679 -0.654261 -0.394157 0.193357 16.11297 12.43960 7.32053 0.565351 -0.865447 0.471887 17.75456 16.52867 6.77889 0.090349 -0.040219 -0.046244 17.84708 15.64089 8.30784 0.021467 -0.028838 -0.008492 16.81472 15.04949 6.99745 0.127792 -0.112582 -0.034816 19.31459 15.05590 4.29948 -0.032609 -0.095448 0.151828 20.64458 16.11388 7.48912 0.025436 -0.237248 -0.320365 19.33981 8.33840 5.01940 0.096873 -0.084606 -0.603692 20.20484 8.00455 7.28951 -0.079842 -0.076612 -0.245929 15.80114 5.79278 5.90416 -0.184323 -0.026693 0.023801 16.80688 7.28885 4.22642 -0.131784 0.415612 -0.532209 15.78051 8.32972 8.47881 0.243996 -0.326025 -0.107748 16.38693 5.95557 8.51016 -0.020161 -0.258078 -0.048130 18.14829 8.71883 9.88501 -0.542586 -1.733958 -0.579273 18.80836 7.13343 9.85442 -1.694545 0.963448 -0.537519 18.81514 5.39560 4.16427 0.327166 0.044230 -0.252957 18.35978 4.40338 5.42456 0.159643 -0.434216 0.361730 ----------------------------------------------------------------------------------- total drift: 0.041541 -0.030035 -0.000597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.4558326278 eV energy without entropy= -382.5050207605 energy(sigma->0) = -382.47222867 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.183 2 0.671 1.501 0.017 2.190 3 0.672 1.506 0.017 2.195 4 0.673 1.499 0.013 2.185 5 0.672 1.505 0.017 2.193 6 0.671 1.496 0.017 2.183 7 0.668 0.967 0.339 1.974 8 0.673 0.959 0.316 1.949 9 0.682 0.978 0.278 1.938 10 0.684 0.990 0.240 1.914 11 0.679 0.984 0.237 1.901 12 0.670 0.980 0.349 1.998 13 0.671 0.947 0.311 1.928 14 0.674 0.964 0.272 1.909 15 0.681 0.961 0.211 1.853 16 0.682 1.006 0.263 1.951 17 1.243 2.949 0.010 4.203 18 1.238 2.983 0.005 4.227 19 1.242 2.954 0.010 4.206 20 1.245 2.944 0.011 4.200 21 1.243 2.956 0.010 4.210 22 1.235 2.974 0.004 4.213 23 1.242 2.948 0.010 4.199 24 1.246 2.938 0.010 4.194 25 0.973 2.203 0.006 3.183 26 0.964 2.224 0.014 3.202 27 0.978 2.248 0.017 3.242 28 0.975 2.181 0.006 3.162 29 0.962 2.201 0.012 3.175 30 0.962 2.242 0.014 3.218 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 34 0.161 0.002 0.000 0.163 35 0.160 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.162 41 0.157 0.006 0.000 0.163 42 0.153 0.001 0.000 0.153 43 0.151 0.001 0.000 0.152 44 0.156 0.001 0.000 0.157 45 0.145 0.001 0.000 0.145 46 0.155 0.001 0.000 0.155 47 0.151 0.001 0.000 0.151 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.164 0.004 0.000 0.168 51 0.168 0.004 0.000 0.173 52 0.160 0.002 0.000 0.162 53 0.157 0.002 0.000 0.160 54 0.152 0.006 0.000 0.159 55 0.162 0.002 0.000 0.165 56 0.164 0.002 0.000 0.167 57 0.154 0.002 0.000 0.156 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 0.153 0.006 0.000 0.159 62 0.152 0.006 0.000 0.158 63 0.156 0.001 0.000 0.156 64 0.151 0.001 0.000 0.152 65 0.152 0.001 0.000 0.153 66 0.155 0.001 0.000 0.156 67 0.149 0.001 0.000 0.150 68 0.153 0.001 0.000 0.154 69 0.148 0.003 0.000 0.152 70 0.148 0.003 0.000 0.151 71 0.163 0.004 0.000 0.168 72 0.165 0.004 0.000 0.169 -------------------------------------------------- tot 33.13 55.79 3.06 91.98 total amount of memory used by VASP MPI-rank0 563029. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7997. 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): 679.496 User time (sec): 608.590 System time (sec): 70.906 Elapsed time (sec): 680.841 Maximum memory used (kb): 1294376. Average memory used (kb): N/A Minor page faults: 366458 Major page faults: 0 Voluntary context switches: 12932