vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 05:27:43 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 1.10 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 0.221- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.639 0.493- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.557 0.582 0.504- 55 1.10 56 1.10 57 1.10 12 1.85 6 0.599 0.776 0.493- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.265 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.443 0.474 0.349- 45 1.48 44 1.50 25 1.73 27 1.74 11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.612 0.575 0.448- 22 1.65 21 1.66 5 1.85 4 1.86 13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.575 0.321 0.371- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.570 0.366 0.567- 67 1.49 68 1.50 29 1.72 28 1.76 17 0.277 0.521 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.189 0.562 0.144- 40 0.97 8 1.67 20 0.129 0.596 0.267- 41 0.97 8 1.66 21 0.605 0.584 0.339- 54 0.98 12 1.66 22 0.631 0.500 0.471- 14 1.64 12 1.65 23 0.644 0.714 0.338- 61 0.97 13 1.68 24 0.694 0.768 0.464- 62 0.96 13 1.67 25 0.390 0.477 0.395- 10 1.73 9 1.75 11 1.76 26 0.341 0.460 0.564- 48 1.02 49 1.02 11 1.73 27 0.461 0.557 0.348- 51 1.02 50 1.04 10 1.74 28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76 29 0.605 0.385 0.654- 70 1.02 69 1.02 16 1.72 30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.579 0.342- 1 1.10 33 0.252 0.544 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 0.97 42 0.373 0.560 0.265- 9 1.48 43 0.355 0.599 0.415- 9 1.49 44 0.469 0.425 0.405- 10 1.50 45 0.446 0.454 0.254- 10 1.48 46 0.339 0.373 0.437- 11 1.49 47 0.410 0.388 0.516- 11 1.49 48 0.310 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.567 0.312- 27 1.04 51 0.465 0.578 0.409- 27 1.02 52 0.646 0.640 0.566- 4 1.10 53 0.685 0.621 0.481- 4 1.10 54 0.619 0.624 0.314- 21 0.98 55 0.556 0.574 0.577- 5 1.10 56 0.539 0.540 0.472- 5 1.10 57 0.540 0.629 0.487- 5 1.10 58 0.599 0.826 0.464- 6 1.10 59 0.602 0.781 0.566- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.751 0.299- 23 0.97 62 0.695 0.802 0.509- 24 0.96 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.289 0.404- 15 1.49 66 0.567 0.363 0.292- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.553 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 1.01 72 0.619 0.219 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) 0.210928350 0.527828220 0.318550670 0.262689580 0.397138530 0.270811130 0.132594190 0.456466210 0.220556110 0.651103140 0.639178240 0.493341090 0.557175550 0.581552610 0.504100330 0.599460190 0.775628320 0.492916310 0.264543810 0.490232770 0.277106140 0.164340280 0.536015440 0.237851110 0.355920220 0.540444050 0.353740730 0.443081240 0.473927420 0.349313090 0.370444330 0.422541420 0.478266510 0.612018510 0.575389740 0.448424330 0.647321290 0.725333000 0.448046190 0.640550870 0.421729730 0.442810360 0.575342990 0.320620500 0.371459760 0.570111420 0.365963540 0.566753010 0.276639320 0.521004110 0.177756080 0.304478480 0.511573910 0.347528530 0.188550250 0.562282910 0.143647490 0.129010500 0.596377800 0.266608290 0.605315520 0.583665190 0.338837320 0.631285980 0.500069480 0.470523460 0.644014310 0.713663750 0.337591500 0.694486060 0.767610840 0.463883350 0.390043890 0.476852570 0.395126550 0.341041810 0.460126110 0.563533460 0.460566390 0.556661630 0.348422520 0.594808300 0.370094350 0.460567240 0.605406590 0.384867870 0.653780990 0.610048320 0.257830050 0.333539840 0.199303620 0.499214220 0.376954290 0.219109870 0.578627250 0.342392470 0.251810950 0.543859040 0.147858200 0.257376590 0.373608310 0.336126520 0.294313700 0.377723680 0.244219690 0.235925350 0.380488860 0.225881520 0.106144690 0.463154850 0.170428050 0.116896750 0.439144340 0.282883440 0.154737340 0.416299320 0.197037210 0.169767430 0.585491210 0.100762260 0.100399750 0.583782200 0.291901680 0.372511210 0.560242220 0.264552350 0.355022500 0.598840990 0.414917810 0.469302650 0.425045860 0.404625950 0.446453060 0.454113410 0.254394960 0.339158510 0.373356650 0.437440500 0.410241340 0.388338810 0.516489070 0.309580030 0.476764320 0.551971280 0.356891190 0.491177860 0.607066970 0.489186700 0.567371450 0.312349490 0.464578870 0.578432830 0.409070960 0.645960140 0.639859740 0.566139660 0.685256760 0.621335000 0.481116640 0.619235240 0.624138010 0.314452750 0.555916830 0.573601160 0.576641070 0.539243380 0.539736960 0.472442280 0.540187290 0.628843510 0.487331420 0.598648170 0.826137640 0.463511110 0.601534910 0.781219370 0.565976310 0.567206990 0.751796840 0.478236250 0.650912340 0.751447580 0.299486860 0.694991300 0.801803850 0.509136920 0.651809310 0.417044350 0.345846180 0.679783180 0.401366250 0.497746080 0.533571220 0.288860140 0.404083470 0.567005480 0.363391520 0.291789330 0.532646870 0.414850190 0.574187480 0.553436610 0.296036090 0.578228470 0.611914430 0.433834500 0.668067170 0.632642400 0.356165900 0.667280670 0.634509260 0.268665370 0.289133340 0.619231870 0.219420940 0.374256550 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) 0.21092835 0.52782822 0.31855067 0.26268958 0.39713853 0.27081113 0.13259419 0.45646621 0.22055611 0.65110314 0.63917824 0.49334109 0.55717555 0.58155261 0.50410033 0.59946019 0.77562832 0.49291631 0.26454381 0.49023277 0.27710614 0.16434028 0.53601544 0.23785111 0.35592022 0.54044405 0.35374073 0.44308124 0.47392742 0.34931309 0.37044433 0.42254142 0.47826651 0.61201851 0.57538974 0.44842433 0.64732129 0.72533300 0.44804619 0.64055087 0.42172973 0.44281036 0.57534299 0.32062050 0.37145976 0.57011142 0.36596354 0.56675301 0.27663932 0.52100411 0.17775608 0.30447848 0.51157391 0.34752853 0.18855025 0.56228291 0.14364749 0.12901050 0.59637780 0.26660829 0.60531552 0.58366519 0.33883732 0.63128598 0.50006948 0.47052346 0.64401431 0.71366375 0.33759150 0.69448606 0.76761084 0.46388335 0.39004389 0.47685257 0.39512655 0.34104181 0.46012611 0.56353346 0.46056639 0.55666163 0.34842252 0.59480830 0.37009435 0.46056724 0.60540659 0.38486787 0.65378099 0.61004832 0.25783005 0.33353984 0.19930362 0.49921422 0.37695429 0.21910987 0.57862725 0.34239247 0.25181095 0.54385904 0.14785820 0.25737659 0.37360831 0.33612652 0.29431370 0.37772368 0.24421969 0.23592535 0.38048886 0.22588152 0.10614469 0.46315485 0.17042805 0.11689675 0.43914434 0.28288344 0.15473734 0.41629932 0.19703721 0.16976743 0.58549121 0.10076226 0.10039975 0.58378220 0.29190168 0.37251121 0.56024222 0.26455235 0.35502250 0.59884099 0.41491781 0.46930265 0.42504586 0.40462595 0.44645306 0.45411341 0.25439496 0.33915851 0.37335665 0.43744050 0.41024134 0.38833881 0.51648907 0.30958003 0.47676432 0.55197128 0.35689119 0.49117786 0.60706697 0.48918670 0.56737145 0.31234949 0.46457887 0.57843283 0.40907096 0.64596014 0.63985974 0.56613966 0.68525676 0.62133500 0.48111664 0.61923524 0.62413801 0.31445275 0.55591683 0.57360116 0.57664107 0.53924338 0.53973696 0.47244228 0.54018729 0.62884351 0.48733142 0.59864817 0.82613764 0.46351111 0.60153491 0.78121937 0.56597631 0.56720699 0.75179684 0.47823625 0.65091234 0.75144758 0.29948686 0.69499130 0.80180385 0.50913692 0.65180931 0.41704435 0.34584618 0.67978318 0.40136625 0.49774608 0.53357122 0.28886014 0.40408347 0.56700548 0.36339152 0.29178933 0.53264687 0.41485019 0.57418748 0.55343661 0.29603609 0.57822847 0.61191443 0.43383450 0.66806717 0.63264240 0.35616590 0.66728067 0.63450926 0.26866537 0.28913334 0.61923187 0.21942094 0.37425655 position of ions in cartesian coordinates (Angst): 6.32785050 10.55656440 4.77826005 7.88068740 7.94277060 4.06216695 3.97782570 9.12932420 3.30834165 19.53309420 12.78356480 7.40011635 16.71526650 11.63105220 7.56150495 17.98380570 15.51256640 7.39374465 7.93631430 9.80465540 4.15659210 4.93020840 10.72030880 3.56776665 10.67760660 10.80888100 5.30611095 13.29243720 9.47854840 5.23969635 11.11332990 8.45082840 7.17399765 18.36055530 11.50779480 6.72636495 19.41963870 14.50666000 6.72069285 19.21652610 8.43459460 6.64215540 17.26028970 6.41241000 5.57189640 17.10334260 7.31927080 8.50129515 8.29917960 10.42008220 2.66634120 9.13435440 10.23147820 5.21292795 5.65650750 11.24565820 2.15471235 3.87031500 11.92755600 3.99912435 18.15946560 11.67330380 5.08255980 18.93857940 10.00138960 7.05785190 19.32042930 14.27327500 5.06387250 20.83458180 15.35221680 6.95825025 11.70131670 9.53705140 5.92689825 10.23125430 9.20252220 8.45300190 13.81699170 11.13323260 5.22633780 17.84424900 7.40188700 6.90850860 18.16219770 7.69735740 9.80671485 18.30144960 5.15660100 5.00309760 5.97910860 9.98428440 5.65431435 6.57329610 11.57254500 5.13588705 7.55432850 10.87718080 2.21787300 7.72129770 7.47216620 5.04189780 8.82941100 7.55447360 3.66329535 7.07776050 7.60977720 3.38822280 3.18434070 9.26309700 2.55642075 3.50690250 8.78288680 4.24325160 4.64212020 8.32598640 2.95555815 5.09302290 11.70982420 1.51143390 3.01199250 11.67564400 4.37852520 11.17533630 11.20484440 3.96828525 10.65067500 11.97681980 6.22376715 14.07907950 8.50091720 6.06938925 13.39359180 9.08226820 3.81592440 10.17475530 7.46713300 6.56160750 12.30724020 7.76677620 7.74733605 9.28740090 9.53528640 8.27956920 10.70673570 9.82355720 9.10600455 14.67560100 11.34742900 4.68524235 13.93736610 11.56865660 6.13606440 19.37880420 12.79719480 8.49209490 20.55770280 12.42670000 7.21674960 18.57705720 12.48276020 4.71679125 16.67750490 11.47202320 8.64961605 16.17730140 10.79473920 7.08663420 16.20561870 12.57687020 7.30997130 17.95944510 16.52275280 6.95266665 18.04604730 15.62438740 8.48964465 17.01620970 15.03593680 7.17354375 19.52737020 15.02895160 4.49230290 20.84973900 16.03607700 7.63705380 19.55427930 8.34088700 5.18769270 20.39349540 8.02732500 7.46619120 16.00713660 5.77720280 6.06125205 17.01016440 7.26783040 4.37683995 15.97940610 8.29700380 8.61281220 16.60309830 5.92072180 8.67342705 18.35743290 8.67669000 10.02100755 18.97927200 7.12331800 10.00921005 19.03527780 5.37330740 4.33700010 18.57695610 4.38841880 5.61384825 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1417 (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) : 0.1448465E+04 (-0.4421147E+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 = 14393.13044870 -Hartree energ DENC = -19910.59788816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94291827 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00943745 eigenvalues EBANDS = -1103.87017822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.46469022 eV energy without entropy = 1448.45525277 energy(sigma->0) = 1448.46154440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220648E+04 (-0.1143964E+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 = 14393.13044870 -Hartree energ DENC = -19910.59788816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94291827 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04196580 eigenvalues EBANDS = -2324.55051519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.81688160 eV energy without entropy = 227.77491581 energy(sigma->0) = 227.80289300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5928398E+03 (-0.5894887E+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 = 14393.13044870 -Hartree energ DENC = -19910.59788816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94291827 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03794031 eigenvalues EBANDS = -2917.38631910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.02294779 eV energy without entropy = -365.06088811 energy(sigma->0) = -365.03559456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6832516E+02 (-0.6808148E+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 = 14393.13044870 -Hartree energ DENC = -19910.59788816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94291827 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03850458 eigenvalues EBANDS = -2985.71204796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.34811239 eV energy without entropy = -433.38661697 energy(sigma->0) = -433.36094725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1529027E+01 (-0.1526405E+01) number of electron 184.0000010 magnetization augmentation part 8.2793080 magnetization Broyden mixing: rms(total) = 0.42657E+01 rms(broyden)= 0.42632E+01 rms(prec ) = 0.44258E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -19910.59788816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94291827 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03899220 eigenvalues EBANDS = -2987.24156298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87713979 eV energy without entropy = -434.91613199 energy(sigma->0) = -434.89013719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4592959E+02 (-0.1487114E+02) number of electron 184.0000007 magnetization augmentation part 6.3786710 magnetization Broyden mixing: rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01 rms(prec ) = 0.21195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20339.54203777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23589973 PAW double counting = 10138.51804697 -9993.03103704 entropy T*S EENTRO = 0.04442377 eigenvalues EBANDS = -2532.54499564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.94754568 eV energy without entropy = -388.99196945 energy(sigma->0) = -388.96235360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3467212E+01 (-0.1315303E+01) number of electron 184.0000007 magnetization augmentation part 6.0915170 magnetization Broyden mixing: rms(total) = 0.10389E+01 rms(broyden)= 0.10386E+01 rms(prec ) = 0.10640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 1.2904 1.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20481.99226112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41819905 PAW double counting = 15040.16068018 -14895.38780042 entropy T*S EENTRO = 0.02763839 eigenvalues EBANDS = -2394.07894364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.48033326 eV energy without entropy = -385.50797165 energy(sigma->0) = -385.48954605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1480495E+01 (-0.1926225E+00) number of electron 184.0000006 magnetization augmentation part 6.1839566 magnetization Broyden mixing: rms(total) = 0.43293E+00 rms(broyden)= 0.43285E+00 rms(prec ) = 0.45333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 2.2282 1.0655 1.0655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20555.95642673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.44121644 PAW double counting = 17284.82616201 -17140.26846007 entropy T*S EENTRO = 0.05606898 eigenvalues EBANDS = -2322.47055284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.99983792 eV energy without entropy = -384.05590690 energy(sigma->0) = -384.01852758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5134886E+00 (-0.1745967E+00) number of electron 184.0000007 magnetization augmentation part 6.1629089 magnetization Broyden mixing: rms(total) = 0.12047E+00 rms(broyden)= 0.12029E+00 rms(prec ) = 0.14002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.3337 1.0699 1.0699 0.7718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20636.42355811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41163491 PAW double counting = 18897.77812246 -18753.50608278 entropy T*S EENTRO = 0.02772599 eigenvalues EBANDS = -2245.14634604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48634927 eV energy without entropy = -383.51407527 energy(sigma->0) = -383.49559127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8112772E-01 (-0.1569604E-01) number of electron 184.0000006 magnetization augmentation part 6.1502155 magnetization Broyden mixing: rms(total) = 0.91718E-01 rms(broyden)= 0.91675E-01 rms(prec ) = 0.10803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 2.2873 1.1985 0.8832 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20657.97823945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11843017 PAW double counting = 19060.97685941 -18916.70123271 entropy T*S EENTRO = 0.03117212 eigenvalues EBANDS = -2224.22436539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40522155 eV energy without entropy = -383.43639367 energy(sigma->0) = -383.41561226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3042240E-01 (-0.1287883E-01) number of electron 184.0000007 magnetization augmentation part 6.1455993 magnetization Broyden mixing: rms(total) = 0.85221E-01 rms(broyden)= 0.85092E-01 rms(prec ) = 0.10190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 2.2361 1.4033 1.1058 1.1058 0.8892 0.4317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20669.69090638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28984262 PAW double counting = 19042.43248113 -18898.10428148 entropy T*S EENTRO = 0.04889413 eigenvalues EBANDS = -2212.72298347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37479916 eV energy without entropy = -383.42369329 energy(sigma->0) = -383.39109720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2364025E-01 (-0.1110949E-01) number of electron 184.0000006 magnetization augmentation part 6.1462840 magnetization Broyden mixing: rms(total) = 0.98523E-01 rms(broyden)= 0.98245E-01 rms(prec ) = 0.11187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 2.0392 1.9671 1.0625 1.0625 0.7414 0.7414 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20681.76148372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48585982 PAW double counting = 19033.95992703 -18889.58778447 entropy T*S EENTRO = 0.05288587 eigenvalues EBANDS = -2200.87271773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35115891 eV energy without entropy = -383.40404477 energy(sigma->0) = -383.36878753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.1149348E-01 (-0.2435461E-01) number of electron 184.0000007 magnetization augmentation part 6.1468373 magnetization Broyden mixing: rms(total) = 0.55404E-01 rms(broyden)= 0.55074E-01 rms(prec ) = 0.70006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1425 2.2109 2.2109 1.1059 1.1059 0.7794 0.6854 0.6854 0.3560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20691.36415947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65813689 PAW double counting = 19031.18110480 -18886.78929752 entropy T*S EENTRO = 0.05395308 eigenvalues EBANDS = -2191.45155750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33966543 eV energy without entropy = -383.39361851 energy(sigma->0) = -383.35764979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1417768E-01 (-0.1693617E-02) number of electron 184.0000006 magnetization augmentation part 6.1428796 magnetization Broyden mixing: rms(total) = 0.36412E-01 rms(broyden)= 0.36303E-01 rms(prec ) = 0.46455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 2.5047 2.5047 1.1059 1.1059 0.8751 0.7185 0.7185 0.4055 0.3368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20703.43049187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86192674 PAW double counting = 19030.81710107 -18886.40292028 entropy T*S EENTRO = 0.04872029 eigenvalues EBANDS = -2179.59197800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32548775 eV energy without entropy = -383.37420805 energy(sigma->0) = -383.34172785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1131635E-02 (-0.2157756E-02) number of electron 184.0000006 magnetization augmentation part 6.1406030 magnetization Broyden mixing: rms(total) = 0.49551E-01 rms(broyden)= 0.49426E-01 rms(prec ) = 0.57607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1720 2.7451 2.7451 1.1407 1.1407 1.0033 0.8747 0.8747 0.4108 0.4108 0.3741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20713.86893789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01185036 PAW double counting = 19017.32662465 -18872.88900462 entropy T*S EENTRO = 0.05116868 eigenvalues EBANDS = -2169.32821159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32435612 eV energy without entropy = -383.37552480 energy(sigma->0) = -383.34141235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8835931E-03 (-0.1076669E-02) number of electron 184.0000006 magnetization augmentation part 6.1399278 magnetization Broyden mixing: rms(total) = 0.22864E-01 rms(broyden)= 0.22822E-01 rms(prec ) = 0.28858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 3.3237 2.5304 1.2720 1.2720 0.9330 0.9330 0.9647 0.8220 0.4311 0.4311 0.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20724.83614699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14441431 PAW double counting = 18998.69541511 -18854.24163189 entropy T*S EENTRO = 0.04899623 eigenvalues EBANDS = -2158.50844078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32523971 eV energy without entropy = -383.37423594 energy(sigma->0) = -383.34157179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1044646E-01 (-0.9081662E-03) number of electron 184.0000006 magnetization augmentation part 6.1400953 magnetization Broyden mixing: rms(total) = 0.19321E-01 rms(broyden)= 0.19206E-01 rms(prec ) = 0.23583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2290 3.6714 2.5095 1.4121 1.4121 0.9281 0.9281 1.0276 1.0276 0.5579 0.4489 0.4489 0.3759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20734.32657048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22789059 PAW double counting = 18983.64549765 -18839.18561240 entropy T*S EENTRO = 0.05074311 eigenvalues EBANDS = -2149.11978894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33568617 eV energy without entropy = -383.38642929 energy(sigma->0) = -383.35260055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8871348E-02 (-0.2890873E-03) number of electron 184.0000006 magnetization augmentation part 6.1396340 magnetization Broyden mixing: rms(total) = 0.87878E-02 rms(broyden)= 0.87620E-02 rms(prec ) = 0.11513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 4.3404 2.3561 2.0559 1.1776 1.1776 1.0158 1.0158 0.8894 0.8894 0.6008 0.4490 0.4490 0.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20740.24941885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26369862 PAW double counting = 18972.35611448 -18827.89381680 entropy T*S EENTRO = 0.04955338 eigenvalues EBANDS = -2143.24284265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34455752 eV energy without entropy = -383.39411091 energy(sigma->0) = -383.36107532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8291813E-02 (-0.1413476E-03) number of electron 184.0000006 magnetization augmentation part 6.1393089 magnetization Broyden mixing: rms(total) = 0.75783E-02 rms(broyden)= 0.75628E-02 rms(prec ) = 0.94812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 5.4862 2.5379 2.5379 1.2265 1.2265 1.0285 1.0127 1.0127 0.8374 0.8374 0.6102 0.4481 0.4481 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20745.17893347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29406959 PAW double counting = 18971.41580166 -18826.95211599 entropy T*S EENTRO = 0.04941334 eigenvalues EBANDS = -2138.35323876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35284933 eV energy without entropy = -383.40226267 energy(sigma->0) = -383.36932045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8157405E-02 (-0.7212157E-04) number of electron 184.0000006 magnetization augmentation part 6.1392211 magnetization Broyden mixing: rms(total) = 0.40393E-02 rms(broyden)= 0.40304E-02 rms(prec ) = 0.51776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 6.0044 2.8328 2.3952 1.4492 1.2438 1.2438 1.0482 1.0482 0.8446 0.8446 0.8325 0.6173 0.4482 0.4482 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20748.46786684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29743117 PAW double counting = 18970.79394117 -18826.32900906 entropy T*S EENTRO = 0.04975294 eigenvalues EBANDS = -2135.07741042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36100674 eV energy without entropy = -383.41075968 energy(sigma->0) = -383.37759105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6008695E-02 (-0.5993596E-04) number of electron 184.0000006 magnetization augmentation part 6.1395710 magnetization Broyden mixing: rms(total) = 0.57190E-02 rms(broyden)= 0.56969E-02 rms(prec ) = 0.65395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 6.4406 3.1211 2.4049 1.5811 1.5811 1.2105 0.9949 0.9949 0.9019 0.9019 0.8437 0.8437 0.5881 0.4481 0.4481 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20749.45243301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28936326 PAW double counting = 18974.78379705 -18830.31794470 entropy T*S EENTRO = 0.05008218 eigenvalues EBANDS = -2134.09203450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36701544 eV energy without entropy = -383.41709761 energy(sigma->0) = -383.38370949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3995760E-02 (-0.1910368E-04) number of electron 184.0000006 magnetization augmentation part 6.1392526 magnetization Broyden mixing: rms(total) = 0.31849E-02 rms(broyden)= 0.31845E-02 rms(prec ) = 0.36910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5606 7.1971 3.5509 2.3224 2.3224 1.3664 1.3664 1.0048 1.0048 0.8682 0.8682 0.9598 0.9598 0.8739 0.5943 0.4482 0.4482 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.10995460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28605457 PAW double counting = 18979.23719693 -18834.77205571 entropy T*S EENTRO = 0.04991728 eigenvalues EBANDS = -2133.43432396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37101120 eV energy without entropy = -383.42092848 energy(sigma->0) = -383.38765029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2931035E-02 (-0.2701557E-04) number of electron 184.0000006 magnetization augmentation part 6.1391146 magnetization Broyden mixing: rms(total) = 0.26547E-02 rms(broyden)= 0.26372E-02 rms(prec ) = 0.30014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 7.5021 3.7204 2.4539 2.4539 1.3150 1.3150 1.1998 0.9416 0.9416 1.0061 1.0061 0.8652 0.8652 0.8650 0.5988 0.4482 0.4482 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.49532367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28103762 PAW double counting = 18981.78202168 -18837.31630215 entropy T*S EENTRO = 0.04973770 eigenvalues EBANDS = -2133.04726770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37394223 eV energy without entropy = -383.42367993 energy(sigma->0) = -383.39052146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1081353E-02 (-0.5698896E-05) number of electron 184.0000006 magnetization augmentation part 6.1391141 magnetization Broyden mixing: rms(total) = 0.77225E-03 rms(broyden)= 0.76752E-03 rms(prec ) = 0.94828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6448 7.9010 4.1531 2.6191 2.6191 1.9653 1.2012 1.1223 1.1223 0.9526 0.9526 1.0548 1.0548 0.8760 0.8760 0.9114 0.5977 0.4482 0.4482 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.60962969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28011170 PAW double counting = 18981.52322703 -18837.05747979 entropy T*S EENTRO = 0.04981636 eigenvalues EBANDS = -2132.93322347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37502358 eV energy without entropy = -383.42483994 energy(sigma->0) = -383.39162904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9732553E-03 (-0.5493004E-05) number of electron 184.0000006 magnetization augmentation part 6.1391244 magnetization Broyden mixing: rms(total) = 0.80941E-03 rms(broyden)= 0.80713E-03 rms(prec ) = 0.92009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6589 8.0423 4.7958 2.5191 2.5191 2.0420 1.5694 1.1413 1.1413 0.9539 0.9539 0.8788 0.8788 1.0534 0.9318 0.9318 0.9553 0.5977 0.4482 0.4482 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.69049554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27818407 PAW double counting = 18980.20845784 -18835.74282504 entropy T*S EENTRO = 0.04981088 eigenvalues EBANDS = -2132.85128335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37599684 eV energy without entropy = -383.42580772 energy(sigma->0) = -383.39260046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2506117E-03 (-0.5722119E-06) number of electron 184.0000006 magnetization augmentation part 6.1391156 magnetization Broyden mixing: rms(total) = 0.65248E-03 rms(broyden)= 0.65231E-03 rms(prec ) = 0.74658E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6827 8.2784 5.0035 2.6249 2.6249 2.0094 2.0094 1.1651 1.1651 0.9799 0.9799 0.8831 0.8831 1.0895 1.0049 1.0049 0.8801 0.8801 0.5980 0.4482 0.4482 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.70511499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27778577 PAW double counting = 18980.49951044 -18836.03405131 entropy T*S EENTRO = 0.04982459 eigenvalues EBANDS = -2132.83635624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37624745 eV energy without entropy = -383.42607204 energy(sigma->0) = -383.39285565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1614205E-03 (-0.7310431E-06) number of electron 184.0000006 magnetization augmentation part 6.1391255 magnetization Broyden mixing: rms(total) = 0.22475E-03 rms(broyden)= 0.22183E-03 rms(prec ) = 0.27313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6796 8.3569 5.3287 2.6123 2.6123 2.0671 2.0671 1.2494 1.2494 1.1773 0.9704 0.9704 1.0463 1.0463 0.8825 0.8825 0.8783 0.8422 0.8422 0.5979 0.4482 0.4482 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.72188247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27745487 PAW double counting = 18980.23809581 -18835.77251728 entropy T*S EENTRO = 0.04981152 eigenvalues EBANDS = -2132.81952561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37640887 eV energy without entropy = -383.42622039 energy(sigma->0) = -383.39301271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6658612E-04 (-0.2231399E-06) number of electron 184.0000006 magnetization augmentation part 6.1391229 magnetization Broyden mixing: rms(total) = 0.22773E-03 rms(broyden)= 0.22730E-03 rms(prec ) = 0.26569E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7098 8.5033 5.6700 3.0684 2.5387 1.9140 1.9140 1.4310 1.4310 1.4618 0.9801 0.9801 1.0980 1.0980 0.8950 0.8950 0.9413 0.9413 0.8480 0.8480 0.5980 0.4482 0.4482 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.73001598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27748573 PAW double counting = 18980.32023950 -18835.85471787 entropy T*S EENTRO = 0.04981529 eigenvalues EBANDS = -2132.81143641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37647546 eV energy without entropy = -383.42629074 energy(sigma->0) = -383.39308055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8369635E-04 (-0.2974681E-06) number of electron 184.0000006 magnetization augmentation part 6.1391122 magnetization Broyden mixing: rms(total) = 0.27075E-03 rms(broyden)= 0.27047E-03 rms(prec ) = 0.30543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7383 8.7075 5.9857 3.5797 2.5115 2.0418 1.9340 1.9340 1.2831 1.2831 1.2773 0.9623 0.9623 0.8935 0.8935 1.0177 1.0177 0.9372 0.9372 0.4482 0.4482 0.3752 0.5980 0.8892 0.8010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.74541708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27762617 PAW double counting = 18980.04054503 -18835.57502208 entropy T*S EENTRO = 0.04980842 eigenvalues EBANDS = -2132.79625390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37655915 eV energy without entropy = -383.42636757 energy(sigma->0) = -383.39316196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3237652E-04 (-0.1816865E-06) number of electron 184.0000006 magnetization augmentation part 6.1391197 magnetization Broyden mixing: rms(total) = 0.10643E-03 rms(broyden)= 0.10504E-03 rms(prec ) = 0.12032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7392 8.7036 6.2376 3.7581 2.4165 2.4165 1.8588 1.8588 1.3638 1.3638 1.2002 1.2002 0.9687 0.9687 0.3752 0.4482 0.4482 0.8927 0.8927 0.9632 0.9632 1.0523 0.5980 0.8682 0.8682 0.7953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.75343398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27761185 PAW double counting = 18980.01575168 -18835.55021416 entropy T*S EENTRO = 0.04981309 eigenvalues EBANDS = -2132.78827429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37659153 eV energy without entropy = -383.42640462 energy(sigma->0) = -383.39319589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1290260E-04 (-0.6328952E-07) number of electron 184.0000006 magnetization augmentation part 6.1391180 magnetization Broyden mixing: rms(total) = 0.76202E-04 rms(broyden)= 0.76119E-04 rms(prec ) = 0.88001E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7871 8.7993 6.5607 4.3017 2.6343 2.6343 1.8041 1.8041 1.4322 1.4322 1.3400 1.3400 0.3752 0.4482 0.4482 0.9657 0.9657 0.8907 0.8907 1.1974 0.9578 0.9578 1.0134 1.0134 0.5980 0.8750 0.7845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.75609634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27763032 PAW double counting = 18980.04949683 -18835.58396466 entropy T*S EENTRO = 0.04981196 eigenvalues EBANDS = -2132.78563684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37660443 eV energy without entropy = -383.42641639 energy(sigma->0) = -383.39320842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1530697E-04 (-0.6828973E-07) number of electron 184.0000006 magnetization augmentation part 6.1391207 magnetization Broyden mixing: rms(total) = 0.61795E-04 rms(broyden)= 0.61692E-04 rms(prec ) = 0.66678E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7960 8.8433 6.9233 4.5730 2.8858 2.4819 2.0270 2.0270 1.3141 1.3141 1.4522 1.3028 1.3028 0.9692 0.9692 0.3752 0.4482 0.4482 0.8925 0.8925 1.0280 1.0280 0.9295 0.9295 0.5980 0.8705 0.8332 0.8332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.76017131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27759371 PAW double counting = 18980.10374420 -18835.63820981 entropy T*S EENTRO = 0.04981070 eigenvalues EBANDS = -2132.78154152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37661974 eV energy without entropy = -383.42643044 energy(sigma->0) = -383.39322330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3368736E-05 (-0.2040587E-07) number of electron 184.0000006 magnetization augmentation part 6.1391207 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14393.13044870 -Hartree energ DENC = -20750.76119949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27760000 PAW double counting = 18980.11742263 -18835.65188948 entropy T*S EENTRO = 0.04981138 eigenvalues EBANDS = -2132.78052244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37662311 eV energy without entropy = -383.42643449 energy(sigma->0) = -383.39322690 -------------------------------------------------------------------------------------------------------- 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 -57.5442 2 -57.3769 3 -57.9458 4 -57.6406 5 -57.5435 6 -58.0478 7 -93.0162 8 -93.4770 9 -92.9936 10 -92.7370 11 -92.7857 12 -93.1559 13 -93.5943 14 -93.1713 15 -92.8648 16 -92.8311 17 -79.3236 18 -79.6593 19 -80.4270 20 -80.2183 21 -79.5705 22 -79.8357 23 -80.5060 24 -80.2766 25 -71.9722 26 -72.2628 27 -72.1455 28 -71.9869 29 -72.2062 30 -72.3693 31 -41.6878 32 -41.5884 33 -43.3588 34 -41.1880 35 -41.1450 36 -41.2477 37 -41.7459 38 -41.7762 39 -41.7073 40 -44.7173 41 -44.6405 42 -39.7011 43 -39.7703 44 -39.6608 45 -39.8120 46 -39.6953 47 -39.8293 48 -42.9683 49 -42.9497 50 -42.6038 51 -42.8602 52 -41.8195 53 -41.7325 54 -43.5902 55 -41.4106 56 -41.3521 57 -41.4409 58 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-5.8580 2.00009 89 -5.4439 2.06101 90 -5.4285 2.04726 91 -5.3931 1.98478 92 -5.3677 1.90684 93 -0.8292 -0.00000 94 -0.7553 -0.00000 95 -0.3932 -0.00000 96 -0.3278 -0.00000 97 -0.2097 -0.00000 98 -0.1060 -0.00000 99 -0.0428 -0.00000 100 -0.0252 -0.00000 101 0.1562 0.00000 102 0.2391 0.00000 103 0.2658 0.00000 104 0.3350 0.00000 105 0.3888 0.00000 106 0.3964 0.00000 107 0.5094 0.00000 108 0.5194 0.00000 109 0.5444 0.00000 110 0.6167 0.00000 111 0.6240 0.00000 112 0.6669 0.00000 113 0.6855 0.00000 114 0.7054 0.00000 115 0.7602 0.00000 116 0.7862 0.00000 117 0.8009 0.00000 118 0.8200 0.00000 119 0.8417 0.00000 120 0.8619 0.00000 121 0.9024 0.00000 122 0.9205 0.00000 123 0.9461 0.00000 124 1.0435 0.00000 125 1.0741 0.00000 126 1.0782 0.00000 127 1.0995 0.00000 128 1.1123 0.00000 129 1.1555 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.534 17.995 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.005 8.442 -0.003 0.005 -18.653 0.005 -0.010 -0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.644 0.003 0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.631 total augmentation occupancy for first ion, spin component: 1 7.289 -3.094 0.096 0.196 -0.035 0.014 0.031 -0.006 -3.094 1.341 -0.072 -0.156 0.033 -0.008 -0.017 0.003 0.096 -0.072 1.592 -0.001 -0.006 0.138 -0.003 0.006 0.196 -0.156 -0.001 1.589 0.003 -0.003 0.131 -0.002 -0.035 0.033 -0.006 0.003 1.608 0.006 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.003 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4931.71567 4004.14597 5457.25603 627.49627 -458.32169 1299.82880 Hartree 6917.82943 6128.63798 7704.29890 542.46504 -390.89756 1268.21759 E(xc) -723.89623 -724.17748 -724.05572 0.21953 -0.30892 -0.12061 Local -13839.05287-12121.99325-15131.89059 -1165.04091 828.90001 -2571.86525 n-local -65.07043 -62.08997 -63.34850 -0.57544 0.25337 -2.15372 augment 10.86517 10.14523 9.99203 -0.28285 1.39762 0.01149 Kinetic 2746.17603 2741.78668 2723.46058 -3.42292 19.32221 6.43425 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.6704841 -10.7821031 -11.5245152 0.8587319 0.3450560 0.3525632 in kB -1.5435170 -1.9194268 -2.0515908 0.1528712 0.0614268 0.0627632 external PRESSURE = -1.8381782 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.975E+02 -.324E+02 -.107E+03 -.964E+02 0.311E+02 0.103E+03 -.104E+01 0.128E+01 0.329E+01 -.883E-04 -.325E-05 0.790E-05 0.569E+02 0.183E+03 0.256E+02 -.565E+02 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-.283E+02 -.575E+02 -.546E+02 0.296E+02 0.641E+02 0.562E+02 -.129E+01 -.679E+01 -.157E+01 -.255E-05 -.796E-04 -.458E-04 -.762E+02 0.567E+02 -.451E+02 0.818E+02 -.607E+02 0.466E+02 -.568E+01 0.406E+01 -.151E+01 -.478E-04 0.314E-04 -.589E-04 -.703E+02 0.118E+02 0.652E+02 0.756E+02 -.103E+02 -.702E+02 -.518E+01 -.152E+01 0.485E+01 -.504E-04 0.719E-05 0.862E-04 -.343E+02 0.838E+02 -.322E+02 0.361E+02 -.891E+02 0.364E+02 -.185E+01 0.544E+01 -.423E+01 -.137E-04 0.102E-03 -.297E-04 ----------------------------------------------------------------------------------------------- 0.335E+02 -.555E+02 -.332E+02 -.377E-12 0.426E-13 0.142E-13 -.334E+02 0.555E+02 0.333E+02 0.147E-02 -.239E-02 0.306E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.32785 10.55656 4.77826 0.047499 -0.030365 0.014348 7.88069 7.94277 4.06217 -0.009383 -0.048716 0.017961 3.97783 9.12932 3.30834 -0.001423 -0.011563 -0.013358 19.53309 12.78356 7.40012 0.139934 0.062058 0.022533 16.71527 11.63105 7.56150 -0.351805 -0.149426 -0.207719 17.98381 15.51257 7.39374 -0.016021 -0.016176 -0.018867 7.93631 9.80466 4.15659 0.072647 -0.018865 -0.038575 4.93021 10.72031 3.56777 -0.034624 -0.076784 0.061716 10.67761 10.80888 5.30611 -0.095489 -0.094373 -0.078930 13.29244 9.47855 5.23970 0.258363 0.163922 0.256921 11.11333 8.45083 7.17400 -0.065025 -0.040934 -0.075333 18.36056 11.50779 6.72636 -0.003101 -0.036733 -0.095751 19.41964 14.50666 6.72069 0.041050 0.093708 0.016713 19.21653 8.43459 6.64216 0.050827 0.039392 0.000312 17.26029 6.41241 5.57190 0.017674 0.121829 0.023181 17.10334 7.31927 8.50130 0.020252 -0.055064 0.113853 8.29918 10.42008 2.66634 -0.031342 0.104910 -0.073332 9.13435 10.23148 5.21293 -0.068707 0.025482 0.023219 5.65651 11.24566 2.15471 -0.094890 0.097349 -0.130311 3.87031 11.92756 3.99912 -0.205511 0.085141 0.050387 18.15947 11.67330 5.08256 0.075925 -0.003189 0.222034 18.93858 10.00139 7.05785 0.037441 -0.015562 -0.026595 19.32043 14.27328 5.06387 -0.046580 -0.008530 0.046482 20.83458 15.35222 6.95825 0.040741 -0.127997 -0.186842 11.70132 9.53705 5.92690 -0.074320 -0.106864 -0.016346 10.23125 9.20252 8.45300 0.136207 0.030120 0.052625 13.81699 11.13323 5.22634 0.880153 0.090089 -0.319466 17.84425 7.40189 6.90851 0.029740 -0.028937 -0.164786 18.16220 7.69736 9.80671 0.066851 0.154009 0.033405 18.30145 5.15660 5.00310 -0.062471 -0.070498 0.154987 5.97911 9.98428 5.65431 -0.010300 0.020231 0.033557 6.57330 11.57254 5.13589 -0.024427 -0.009309 0.006636 7.55433 10.87718 2.21787 0.071110 -0.090785 0.078576 7.72130 7.47217 5.04190 -0.021842 0.004562 0.068325 8.82941 7.55447 3.66330 0.020660 0.019455 -0.030328 7.07776 7.60978 3.38822 -0.018678 -0.020425 -0.028884 3.18434 9.26310 2.55642 0.000281 -0.022166 0.007616 3.50690 8.78289 4.24325 0.016657 0.014539 -0.035202 4.64212 8.32599 2.95556 -0.013607 -0.005331 -0.001448 5.09302 11.70982 1.51143 0.079012 -0.060259 0.079768 3.01199 11.67564 4.37853 0.131106 0.019393 -0.063679 11.17534 11.20484 3.96829 -0.014280 0.031470 -0.113629 10.65067 11.97682 6.22377 -0.017188 0.071901 0.081152 14.07908 8.50092 6.06939 -0.027100 0.047231 -0.074371 13.39359 9.08227 3.81592 -0.125554 -0.176798 -0.201433 10.17476 7.46713 6.56161 -0.009523 -0.028121 0.038749 12.30724 7.76678 7.74734 -0.026506 0.027616 0.019765 9.28740 9.53529 8.27957 -0.096198 0.002443 -0.032838 10.70674 9.82356 9.10600 -0.004861 -0.036366 -0.017161 14.67560 11.34743 4.68524 -0.555303 -0.133286 0.138995 13.93737 11.56866 6.13606 -0.070779 0.123385 0.270738 19.37880 12.79719 8.49209 0.094606 0.050383 0.020896 20.55770 12.42670 7.21675 0.149313 0.037718 0.026046 18.57706 12.48276 4.71679 -0.060381 -0.028953 0.046744 16.67750 11.47202 8.64962 0.177618 0.043036 -0.083261 16.17730 10.79474 7.08663 -0.409020 0.079355 0.113672 16.20562 12.57687 7.30997 -0.023064 -0.139196 0.049395 17.95945 16.52275 6.95267 0.019326 -0.042784 0.016621 18.04605 15.62439 8.48964 0.030349 -0.005976 -0.060115 17.01621 15.03594 7.17354 0.022237 -0.015186 -0.016213 19.52737 15.02895 4.49230 0.009409 0.020302 -0.015719 20.84974 16.03608 7.63705 -0.003519 0.194449 0.187922 19.55428 8.34089 5.18769 0.007050 -0.031689 0.015153 20.39350 8.02733 7.46619 -0.037720 -0.046405 -0.032005 16.00714 5.77720 6.06125 -0.034357 -0.021162 0.035713 17.01016 7.26783 4.37684 0.019677 0.014798 0.027375 15.97941 8.29700 8.61281 0.011551 -0.017731 -0.019881 16.60310 5.92072 8.67343 0.014127 0.054469 -0.006439 18.35743 8.67669 10.02101 -0.038954 -0.170554 -0.025269 18.97927 7.12332 10.00921 -0.065714 0.027465 -0.035501 19.03528 5.37331 4.33700 0.090300 0.016045 -0.073856 18.57696 4.38842 5.61385 -0.010126 0.054801 -0.060646 ----------------------------------------------------------------------------------- total drift: 0.018681 -0.019637 0.027930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3766231075 eV energy without entropy= -383.4264344881 energy(sigma->0) = -383.39322690 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.495 0.013 2.180 2 0.672 1.507 0.017 2.196 3 0.671 1.504 0.017 2.192 4 0.673 1.504 0.013 2.190 5 0.673 1.510 0.017 2.200 6 0.671 1.501 0.017 2.189 7 0.667 0.962 0.335 1.964 8 0.673 0.963 0.321 1.957 9 0.679 0.965 0.268 1.913 10 0.682 0.989 0.238 1.909 11 0.679 0.982 0.235 1.896 12 0.667 0.970 0.340 1.977 13 0.672 0.959 0.318 1.949 14 0.673 0.963 0.274 1.910 15 0.678 0.979 0.234 1.892 16 0.679 0.978 0.236 1.893 17 1.243 2.950 0.010 4.203 18 1.236 2.972 0.005 4.212 19 1.242 2.952 0.010 4.204 20 1.244 2.945 0.010 4.200 21 1.244 2.944 0.010 4.198 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.949 0.011 4.204 25 0.974 2.200 0.006 3.180 26 0.964 2.233 0.014 3.211 27 0.975 2.209 0.015 3.199 28 0.975 2.192 0.006 3.172 29 0.962 2.235 0.014 3.211 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.154 44 0.151 0.001 0.000 0.151 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.156 0.004 0.000 0.160 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 0.154 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.157 0.006 0.000 0.163 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.161 0.004 0.000 0.165 71 0.162 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.78 3.04 91.94 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 683.197 User time (sec): 615.060 System time (sec): 68.138 Elapsed time (sec): 686.266 Maximum memory used (kb): 1305916. Average memory used (kb): N/A Minor page faults: 377065 Major page faults: 0 Voluntary context switches: 12568