vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 13:34:51 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 0.212 0.527 0.323- 31 1.10 32 1.11 8 1.87 7 1.88 2 0.264 0.397 0.273- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.134 0.456 0.223- 37 1.10 38 1.11 39 1.11 8 1.88 4 0.645 0.639 0.491- 53 1.10 52 1.11 13 1.85 12 1.91 5 0.548 0.580 0.486- 55 1.10 56 1.10 57 1.14 12 1.89 6 0.598 0.775 0.491- 60 1.09 58 1.09 59 1.10 13 1.85 7 0.266 0.490 0.280- 18 1.64 17 1.66 2 1.86 1 1.88 8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.87 3 1.88 9 0.358 0.539 0.356- 43 1.48 42 1.52 18 1.67 25 1.75 10 0.448 0.474 0.361- 45 1.47 44 1.55 25 1.75 27 1.80 11 0.372 0.423 0.483- 47 1.47 46 1.50 26 1.70 25 1.77 12 0.607 0.573 0.440- 22 1.66 21 1.69 5 1.89 4 1.91 13 0.645 0.725 0.446- 24 1.65 23 1.67 4 1.85 6 1.85 14 0.638 0.422 0.440- 64 1.48 63 1.53 22 1.64 28 1.74 15 0.575 0.320 0.372- 65 1.50 66 1.54 28 1.67 30 1.67 16 0.567 0.367 0.562- 67 1.45 68 1.50 28 1.78 29 1.85 17 0.279 0.525 0.183- 33 0.98 7 1.66 18 0.306 0.510 0.351- 7 1.64 9 1.67 19 0.190 0.562 0.146- 40 0.96 8 1.68 20 0.130 0.597 0.267- 41 0.96 8 1.67 21 0.608 0.581 0.328- 54 1.01 12 1.69 22 0.627 0.499 0.467- 14 1.64 12 1.66 23 0.641 0.714 0.336- 61 0.97 13 1.67 24 0.692 0.765 0.462- 62 0.99 13 1.65 25 0.393 0.477 0.399- 9 1.75 10 1.75 11 1.77 26 0.343 0.461 0.565- 49 1.01 48 1.02 11 1.70 27 0.475 0.554 0.372- 51 1.04 50 1.12 10 1.80 28 0.593 0.369 0.455- 15 1.67 14 1.74 16 1.78 29 0.606 0.387 0.654- 69 0.90 70 0.92 16 1.85 30 0.608 0.259 0.333- 72 1.05 71 1.08 15 1.67 31 0.201 0.498 0.381- 1 1.10 32 0.220 0.578 0.346- 1 1.11 33 0.253 0.544 0.152- 17 0.98 34 0.260 0.375 0.339- 2 1.10 35 0.296 0.379 0.246- 2 1.10 36 0.238 0.380 0.228- 2 1.10 37 0.107 0.462 0.173- 3 1.10 38 0.119 0.438 0.286- 3 1.11 39 0.157 0.417 0.199- 3 1.11 40 0.172 0.584 0.103- 19 0.96 41 0.102 0.586 0.293- 20 0.96 42 0.374 0.560 0.265- 9 1.52 43 0.357 0.598 0.416- 9 1.48 44 0.472 0.418 0.414- 10 1.55 45 0.450 0.463 0.264- 10 1.47 46 0.341 0.374 0.440- 11 1.50 47 0.412 0.389 0.519- 11 1.47 48 0.311 0.476 0.554- 26 1.02 49 0.360 0.490 0.609- 26 1.01 50 0.495 0.575 0.316- 27 1.12 51 0.483 0.576 0.433- 27 1.04 52 0.643 0.640 0.565- 4 1.11 53 0.678 0.617 0.477- 4 1.10 54 0.619 0.627 0.311- 21 1.01 55 0.548 0.567 0.557- 5 1.10 56 0.524 0.547 0.454- 5 1.10 57 0.535 0.634 0.477- 5 1.14 58 0.597 0.825 0.461- 6 1.09 59 0.600 0.781 0.564- 6 1.10 60 0.566 0.751 0.475- 6 1.09 61 0.649 0.752 0.299- 23 0.97 62 0.693 0.801 0.507- 24 0.99 63 0.650 0.417 0.341- 14 1.53 64 0.677 0.401 0.493- 14 1.48 65 0.532 0.289 0.401- 15 1.50 66 0.565 0.364 0.289- 15 1.54 67 0.532 0.416 0.569- 16 1.45 68 0.551 0.297 0.576- 16 1.50 69 0.610 0.430 0.665- 29 0.90 70 0.629 0.358 0.663- 29 0.92 71 0.634 0.270 0.286- 30 1.08 72 0.618 0.220 0.375- 30 1.05 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) 0.212463120 0.527217790 0.322660450 0.264443320 0.397218720 0.272629230 0.134049170 0.456259850 0.223174370 0.645207430 0.639492810 0.491025640 0.547963520 0.580353720 0.485682190 0.597809630 0.775279680 0.490971670 0.265988150 0.490245610 0.279943840 0.165679470 0.536017980 0.241035870 0.357777430 0.539003940 0.356374400 0.447971440 0.473904540 0.360954260 0.372065690 0.422646850 0.482618180 0.606707170 0.573493460 0.440462870 0.644582500 0.725432190 0.445635720 0.638373900 0.421501330 0.439970380 0.575131590 0.320402860 0.371791030 0.567105730 0.367319120 0.562005220 0.279143700 0.524958820 0.183206270 0.305592630 0.509760480 0.350918220 0.190367680 0.561631640 0.146380890 0.130191560 0.597258130 0.266766060 0.607704640 0.581325130 0.328243380 0.627038460 0.499035820 0.466693520 0.641315960 0.713725630 0.335885840 0.692237790 0.764978050 0.461828770 0.392801710 0.476904890 0.398714480 0.343332320 0.461038180 0.565406280 0.475042410 0.553587320 0.372419020 0.592944980 0.368910040 0.455435590 0.606025640 0.386798590 0.654137220 0.607857580 0.259115740 0.333129130 0.200669070 0.498362370 0.380864320 0.220145960 0.578366790 0.346438070 0.253218040 0.543682780 0.151678950 0.259579600 0.374821250 0.338720510 0.296287690 0.378606270 0.246298690 0.237794530 0.379958570 0.228322760 0.107488550 0.462144310 0.172789860 0.118618750 0.438137680 0.285594280 0.157032290 0.416879810 0.199380800 0.172296970 0.584443830 0.103456400 0.102115280 0.585610340 0.293227090 0.373978940 0.559900690 0.264785400 0.356956760 0.598090430 0.416235860 0.472205530 0.418284690 0.414070080 0.450074480 0.463300120 0.264009250 0.340991390 0.373748360 0.439513730 0.411728320 0.388683690 0.518883920 0.311295260 0.476485190 0.554447490 0.359886130 0.489949900 0.609432620 0.495402480 0.574861600 0.316267060 0.483000040 0.575587210 0.433409620 0.642997520 0.640045840 0.564623890 0.678017880 0.617033030 0.476929890 0.619240860 0.626834310 0.310797890 0.547603110 0.566670580 0.556739740 0.523526160 0.546856530 0.453591290 0.534922920 0.633525840 0.477490270 0.597262830 0.825232460 0.461167770 0.599802030 0.780582730 0.563819870 0.566124240 0.750797550 0.475351280 0.648965900 0.751882750 0.298956770 0.693151050 0.801465090 0.506652930 0.650297380 0.416748180 0.341276430 0.677400600 0.400936260 0.493458440 0.532024610 0.288960170 0.401273550 0.565291090 0.363516960 0.289153380 0.531600640 0.416281230 0.569382220 0.551457230 0.296949350 0.575924530 0.610221060 0.430405840 0.664885350 0.629399500 0.357999300 0.663342580 0.634230490 0.269658320 0.286326220 0.618458350 0.220195880 0.374737100 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) 0.21246312 0.52721779 0.32266045 0.26444332 0.39721872 0.27262923 0.13404917 0.45625985 0.22317437 0.64520743 0.63949281 0.49102564 0.54796352 0.58035372 0.48568219 0.59780963 0.77527968 0.49097167 0.26598815 0.49024561 0.27994384 0.16567947 0.53601798 0.24103587 0.35777743 0.53900394 0.35637440 0.44797144 0.47390454 0.36095426 0.37206569 0.42264685 0.48261818 0.60670717 0.57349346 0.44046287 0.64458250 0.72543219 0.44563572 0.63837390 0.42150133 0.43997038 0.57513159 0.32040286 0.37179103 0.56710573 0.36731912 0.56200522 0.27914370 0.52495882 0.18320627 0.30559263 0.50976048 0.35091822 0.19036768 0.56163164 0.14638089 0.13019156 0.59725813 0.26676606 0.60770464 0.58132513 0.32824338 0.62703846 0.49903582 0.46669352 0.64131596 0.71372563 0.33588584 0.69223779 0.76497805 0.46182877 0.39280171 0.47690489 0.39871448 0.34333232 0.46103818 0.56540628 0.47504241 0.55358732 0.37241902 0.59294498 0.36891004 0.45543559 0.60602564 0.38679859 0.65413722 0.60785758 0.25911574 0.33312913 0.20066907 0.49836237 0.38086432 0.22014596 0.57836679 0.34643807 0.25321804 0.54368278 0.15167895 0.25957960 0.37482125 0.33872051 0.29628769 0.37860627 0.24629869 0.23779453 0.37995857 0.22832276 0.10748855 0.46214431 0.17278986 0.11861875 0.43813768 0.28559428 0.15703229 0.41687981 0.19938080 0.17229697 0.58444383 0.10345640 0.10211528 0.58561034 0.29322709 0.37397894 0.55990069 0.26478540 0.35695676 0.59809043 0.41623586 0.47220553 0.41828469 0.41407008 0.45007448 0.46330012 0.26400925 0.34099139 0.37374836 0.43951373 0.41172832 0.38868369 0.51888392 0.31129526 0.47648519 0.55444749 0.35988613 0.48994990 0.60943262 0.49540248 0.57486160 0.31626706 0.48300004 0.57558721 0.43340962 0.64299752 0.64004584 0.56462389 0.67801788 0.61703303 0.47692989 0.61924086 0.62683431 0.31079789 0.54760311 0.56667058 0.55673974 0.52352616 0.54685653 0.45359129 0.53492292 0.63352584 0.47749027 0.59726283 0.82523246 0.46116777 0.59980203 0.78058273 0.56381987 0.56612424 0.75079755 0.47535128 0.64896590 0.75188275 0.29895677 0.69315105 0.80146509 0.50665293 0.65029738 0.41674818 0.34127643 0.67740060 0.40093626 0.49345844 0.53202461 0.28896017 0.40127355 0.56529109 0.36351696 0.28915338 0.53160064 0.41628123 0.56938222 0.55145723 0.29694935 0.57592453 0.61022106 0.43040584 0.66488535 0.62939950 0.35799930 0.66334258 0.63423049 0.26965832 0.28632622 0.61845835 0.22019588 0.37473710 position of ions in cartesian coordinates (Angst): 6.37389360 10.54435580 4.83990675 7.93329960 7.94437440 4.08943845 4.02147510 9.12519700 3.34761555 19.35622290 12.78985620 7.36538460 16.43890560 11.60707440 7.28523285 17.93428890 15.50559360 7.36457505 7.97964450 9.80491220 4.19915760 4.97038410 10.72035960 3.61553805 10.73332290 10.78007880 5.34561600 13.43914320 9.47809080 5.41431390 11.16197070 8.45293700 7.23927270 18.20121510 11.46986920 6.60694305 19.33747500 14.50864380 6.68453580 19.15121700 8.43002660 6.59955570 17.25394770 6.40805720 5.57686545 17.01317190 7.34638240 8.43007830 8.37431100 10.49917640 2.74809405 9.16777890 10.19520960 5.26377330 5.71103040 11.23263280 2.19571335 3.90574680 11.94516260 4.00149090 18.23113920 11.62650260 4.92365070 18.81115380 9.98071640 7.00040280 19.23947880 14.27451260 5.03828760 20.76713370 15.29956100 6.92743155 11.78405130 9.53809780 5.98071720 10.29996960 9.22076360 8.48109420 14.25127230 11.07174640 5.58628530 17.78834940 7.37820080 6.83153385 18.18076920 7.73597180 9.81205830 18.23572740 5.18231480 4.99693695 6.02007210 9.96724740 5.71296480 6.60437880 11.56733580 5.19657105 7.59654120 10.87365560 2.27518425 7.78738800 7.49642500 5.08080765 8.88863070 7.57212540 3.69448035 7.13383590 7.59917140 3.42484140 3.22465650 9.24288620 2.59184790 3.55856250 8.76275360 4.28391420 4.71096870 8.33759620 2.99071200 5.16890910 11.68887660 1.55184600 3.06345840 11.71220680 4.39840635 11.21936820 11.19801380 3.97178100 10.70870280 11.96180860 6.24353790 14.16616590 8.36569380 6.21105120 13.50223440 9.26600240 3.96013875 10.22974170 7.47496720 6.59270595 12.35184960 7.77367380 7.78325880 9.33885780 9.52970380 8.31671235 10.79658390 9.79899800 9.14148930 14.86207440 11.49723200 4.74400590 14.49000120 11.51174420 6.50114430 19.28992560 12.80091680 8.46935835 20.34053640 12.34066060 7.15394835 18.57722580 12.53668620 4.66196835 16.42809330 11.33341160 8.35109610 15.70578480 10.93713060 6.80386935 16.04768760 12.67051680 7.16235405 17.91788490 16.50464920 6.91751655 17.99406090 15.61165460 8.45729805 16.98372720 15.01595100 7.13026920 19.46897700 15.03765500 4.48435155 20.79453150 16.02930180 7.59979395 19.50892140 8.33496360 5.11914645 20.32201800 8.01872520 7.40187660 15.96073830 5.77920340 6.01910325 16.95873270 7.27033920 4.33730070 15.94801920 8.32562460 8.54073330 16.54371690 5.93898700 8.63886795 18.30663180 8.60811680 9.97328025 18.88198500 7.15998600 9.95013870 19.02691470 5.39316640 4.29489330 18.55375050 4.40391760 5.62105650 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2384 Maximum index for augmentation-charges 1415 (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) : 0.1451216E+04 (-0.4419074E+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 = 14634.58033882 -Hartree energ DENC = -20153.56847798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05512198 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00280185 eigenvalues EBANDS = -1099.69782498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.21630817 eV energy without entropy = 1451.21911002 energy(sigma->0) = 1451.21724212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216018E+04 (-0.1142977E+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 = 14634.58033882 -Hartree energ DENC = -20153.56847798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05512198 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05217859 eigenvalues EBANDS = -2315.77111240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.19800120 eV energy without entropy = 235.14582260 energy(sigma->0) = 235.18060833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5934178E+03 (-0.5898287E+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 = 14634.58033882 -Hartree energ DENC = -20153.56847798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05512198 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01252552 eigenvalues EBANDS = -2909.14922196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.21976143 eV energy without entropy = -358.23228696 energy(sigma->0) = -358.22393661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7290224E+02 (-0.7260753E+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 = 14634.58033882 -Hartree energ DENC = -20153.56847798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05512198 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02283939 eigenvalues EBANDS = -2982.06177963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.12200524 eV energy without entropy = -431.14484463 energy(sigma->0) = -431.12961837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1644401E+01 (-0.1641455E+01) number of electron 184.0000210 magnetization augmentation part 8.2898209 magnetization Broyden mixing: rms(total) = 0.42593E+01 rms(broyden)= 0.42568E+01 rms(prec ) = 0.44195E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20153.56847798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05512198 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02442744 eigenvalues EBANDS = -2983.70776911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.76640667 eV energy without entropy = -432.79083411 energy(sigma->0) = -432.77454915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600545E+02 (-0.1479047E+02) number of electron 184.0000174 magnetization augmentation part 6.3897287 magnetization Broyden mixing: rms(total) = 0.20717E+01 rms(broyden)= 0.20709E+01 rms(prec ) = 0.21096E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20580.71599758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24632704 PAW double counting = 10085.65821673 -9940.14144020 entropy T*S EENTRO = 0.01366737 eigenvalues EBANDS = -2530.64377379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.76095601 eV energy without entropy = -386.77462338 energy(sigma->0) = -386.76551180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3397901E+01 (-0.1295374E+01) number of electron 184.0000171 magnetization augmentation part 6.0948194 magnetization Broyden mixing: rms(total) = 0.10443E+01 rms(broyden)= 0.10441E+01 rms(prec ) = 0.10690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.2886 1.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20721.75518375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32724933 PAW double counting = 14922.39102765 -14777.58996934 entropy T*S EENTRO = 0.01741295 eigenvalues EBANDS = -2393.57563615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36305489 eV energy without entropy = -383.38046784 energy(sigma->0) = -383.36885920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1432927E+01 (-0.1856134E+00) number of electron 184.0000172 magnetization augmentation part 6.1934023 magnetization Broyden mixing: rms(total) = 0.41937E+00 rms(broyden)= 0.41934E+00 rms(prec ) = 0.43805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 2.3117 1.0843 1.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20794.33282521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23277810 PAW double counting = 17119.24680532 -16974.65264126 entropy T*S EENTRO = 0.01607936 eigenvalues EBANDS = -2323.26236899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93012826 eV energy without entropy = -381.94620762 energy(sigma->0) = -381.93548804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5708943E+00 (-0.5834858E-01) number of electron 184.0000171 magnetization augmentation part 6.1584154 magnetization Broyden mixing: rms(total) = 0.87420E-01 rms(broyden)= 0.87365E-01 rms(prec ) = 0.10816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 2.2697 1.0525 1.0525 1.3771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20881.06300273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.54349945 PAW double counting = 18815.58402081 -18671.31037416 entropy T*S EENTRO = 0.01230017 eigenvalues EBANDS = -2239.94772194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.35923399 eV energy without entropy = -381.37153416 energy(sigma->0) = -381.36333404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5461234E-01 (-0.1039540E-01) number of electron 184.0000171 magnetization augmentation part 6.1478122 magnetization Broyden mixing: rms(total) = 0.62333E-01 rms(broyden)= 0.62316E-01 rms(prec ) = 0.79102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 2.1749 1.1228 1.1228 0.9146 1.7291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20904.25436449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02730217 PAW double counting = 18827.81688018 -18683.47445702 entropy T*S EENTRO = 0.01175261 eigenvalues EBANDS = -2217.25377951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.30462164 eV energy without entropy = -381.31637425 energy(sigma->0) = -381.30853918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2996229E-01 (-0.1698619E-02) number of electron 184.0000171 magnetization augmentation part 6.1514449 magnetization Broyden mixing: rms(total) = 0.33186E-01 rms(broyden)= 0.33181E-01 rms(prec ) = 0.50204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 2.3942 2.3942 1.0956 1.0956 1.0084 1.0084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20922.70597580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30626348 PAW double counting = 18817.58039617 -18673.16456022 entropy T*S EENTRO = 0.01168897 eigenvalues EBANDS = -2199.12451637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27465935 eV energy without entropy = -381.28634832 energy(sigma->0) = -381.27855567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1918224E-01 (-0.1734791E-02) number of electron 184.0000171 magnetization augmentation part 6.1485744 magnetization Broyden mixing: rms(total) = 0.20022E-01 rms(broyden)= 0.20018E-01 rms(prec ) = 0.32349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5486 3.0321 2.5143 0.9773 1.1248 1.1248 1.0335 1.0335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20946.66570017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72147446 PAW double counting = 18817.94209429 -18673.48136234 entropy T*S EENTRO = 0.01162956 eigenvalues EBANDS = -2175.60565732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.25547711 eV energy without entropy = -381.26710667 energy(sigma->0) = -381.25935363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2543261E-03 (-0.1482276E-02) number of electron 184.0000171 magnetization augmentation part 6.1448567 magnetization Broyden mixing: rms(total) = 0.14432E-01 rms(broyden)= 0.14426E-01 rms(prec ) = 0.22177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5518 3.3200 2.4975 1.3325 1.3325 1.0373 1.0373 0.9284 0.9284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20962.98572928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93175314 PAW double counting = 18797.39102008 -18652.90837965 entropy T*S EENTRO = 0.01161115 eigenvalues EBANDS = -2159.51805128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.25573143 eV energy without entropy = -381.26734258 energy(sigma->0) = -381.25960182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1309970E-01 (-0.8621499E-03) number of electron 184.0000171 magnetization augmentation part 6.1421760 magnetization Broyden mixing: rms(total) = 0.12722E-01 rms(broyden)= 0.12714E-01 rms(prec ) = 0.16803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6138 3.7422 2.4671 1.9182 1.0958 1.0958 0.9687 0.9687 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20974.45733998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01719126 PAW double counting = 18781.10928031 -18636.62090712 entropy T*S EENTRO = 0.01160646 eigenvalues EBANDS = -2148.15070648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26883113 eV energy without entropy = -381.28043760 energy(sigma->0) = -381.27269995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9754780E-02 (-0.2834309E-03) number of electron 184.0000171 magnetization augmentation part 6.1432467 magnetization Broyden mixing: rms(total) = 0.55777E-02 rms(broyden)= 0.55745E-02 rms(prec ) = 0.87792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7450 5.1450 2.5039 2.5039 1.1148 1.1148 1.1173 1.1173 1.0687 0.8822 0.8822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20982.09687887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06307868 PAW double counting = 18776.15339222 -18631.66145737 entropy T*S EENTRO = 0.01160442 eigenvalues EBANDS = -2140.57036941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27858591 eV energy without entropy = -381.29019033 energy(sigma->0) = -381.28245405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9014893E-02 (-0.1561127E-03) number of electron 184.0000171 magnetization augmentation part 6.1437386 magnetization Broyden mixing: rms(total) = 0.54833E-02 rms(broyden)= 0.54814E-02 rms(prec ) = 0.67875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7872 6.0080 2.7528 2.4241 1.0716 1.0716 1.1244 1.1244 1.1384 1.1384 0.9911 0.8144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20987.92929829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08587096 PAW double counting = 18773.21438845 -18628.71895228 entropy T*S EENTRO = 0.01160350 eigenvalues EBANDS = -2134.77325756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.28760081 eV energy without entropy = -381.29920431 energy(sigma->0) = -381.29146864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6957364E-02 (-0.7626084E-04) number of electron 184.0000171 magnetization augmentation part 6.1440019 magnetization Broyden mixing: rms(total) = 0.37882E-02 rms(broyden)= 0.37869E-02 rms(prec ) = 0.47258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7458 6.0951 2.8730 2.4177 1.1584 1.1584 1.2474 1.2474 1.0985 1.0985 1.0469 0.7539 0.7539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20989.60660428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08108012 PAW double counting = 18774.54970673 -18630.05264798 entropy T*S EENTRO = 0.01160331 eigenvalues EBANDS = -2133.09974049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.29455817 eV energy without entropy = -381.30616148 energy(sigma->0) = -381.29842594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7004014E-02 (-0.5386645E-04) number of electron 184.0000171 magnetization augmentation part 6.1428657 magnetization Broyden mixing: rms(total) = 0.37688E-02 rms(broyden)= 0.37675E-02 rms(prec ) = 0.43052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8329 6.6939 3.3303 2.3452 2.3452 1.0016 1.0016 1.1961 1.1961 1.0245 1.0245 0.8714 0.8987 0.8987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20990.40095746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07774778 PAW double counting = 18781.98236447 -18637.48753032 entropy T*S EENTRO = 0.01160309 eigenvalues EBANDS = -2132.30683417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.30156218 eV energy without entropy = -381.31316528 energy(sigma->0) = -381.30542988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5177001E-02 (-0.3078826E-04) number of electron 184.0000171 magnetization augmentation part 6.1429125 magnetization Broyden mixing: rms(total) = 0.24089E-02 rms(broyden)= 0.24088E-02 rms(prec ) = 0.26981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8963 7.4746 3.8511 2.4521 2.4521 1.0736 1.0736 1.0269 1.0269 1.1785 1.1216 1.1216 0.8778 0.9084 0.9084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.18262876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06976860 PAW double counting = 18786.16271262 -18641.66711916 entropy T*S EENTRO = 0.01160292 eigenvalues EBANDS = -2131.52311982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.30673919 eV energy without entropy = -381.31834210 energy(sigma->0) = -381.31060682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2242402E-02 (-0.2144395E-04) number of electron 184.0000171 magnetization augmentation part 6.1432581 magnetization Broyden mixing: rms(total) = 0.11159E-02 rms(broyden)= 0.11141E-02 rms(prec ) = 0.13291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8830 7.7306 4.1565 2.4781 2.4781 1.0623 1.0623 1.0609 1.0609 1.1994 1.1994 1.1015 1.1015 0.9429 0.8054 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.48368607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06591372 PAW double counting = 18786.12829006 -18641.63241197 entropy T*S EENTRO = 0.01160292 eigenvalues EBANDS = -2131.22073468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.30898159 eV energy without entropy = -381.32058451 energy(sigma->0) = -381.31284923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.8950944E-03 (-0.2365302E-05) number of electron 184.0000171 magnetization augmentation part 6.1431959 magnetization Broyden mixing: rms(total) = 0.70840E-03 rms(broyden)= 0.70824E-03 rms(prec ) = 0.87923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9488 8.1632 4.6293 2.6081 2.6081 1.0878 1.0878 1.4992 1.4992 1.0952 1.0952 1.0891 1.0891 1.0293 0.9189 0.8405 0.8405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.54407406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06443113 PAW double counting = 18786.08729300 -18641.59152583 entropy T*S EENTRO = 0.01160299 eigenvalues EBANDS = -2131.15964834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.30987668 eV energy without entropy = -381.32147967 energy(sigma->0) = -381.31374435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8701258E-03 (-0.5598394E-05) number of electron 184.0000171 magnetization augmentation part 6.1432219 magnetization Broyden mixing: rms(total) = 0.57848E-03 rms(broyden)= 0.57806E-03 rms(prec ) = 0.66014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9467 8.2086 5.1127 2.6549 2.6549 2.1650 1.0561 1.0561 1.0730 1.0730 1.2145 1.2145 1.0134 1.0134 0.9493 0.8749 0.8794 0.8794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.57883250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06239169 PAW double counting = 18784.70671587 -18640.21059548 entropy T*S EENTRO = 0.01160310 eigenvalues EBANDS = -2131.12407390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31074681 eV energy without entropy = -381.32234991 energy(sigma->0) = -381.31461451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2525102E-03 (-0.6324644E-06) number of electron 184.0000171 magnetization augmentation part 6.1432220 magnetization Broyden mixing: rms(total) = 0.28959E-03 rms(broyden)= 0.28955E-03 rms(prec ) = 0.36085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9596 8.4606 5.2965 3.0510 2.5928 2.2713 1.1055 1.1055 1.1998 1.1998 1.0523 1.0523 1.1530 1.0965 1.0965 0.9148 0.9148 0.8553 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.60061485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06241066 PAW double counting = 18784.19456646 -18639.69865070 entropy T*S EENTRO = 0.01160312 eigenvalues EBANDS = -2131.10235842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31099932 eV energy without entropy = -381.32260244 energy(sigma->0) = -381.31486703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1594977E-03 (-0.1248454E-05) number of electron 184.0000171 magnetization augmentation part 6.1432881 magnetization Broyden mixing: rms(total) = 0.49701E-03 rms(broyden)= 0.49672E-03 rms(prec ) = 0.52860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9120 8.3295 5.5399 2.9950 2.6037 2.2893 1.0669 1.0669 1.3149 1.3149 1.1640 1.1640 1.0205 1.0205 0.9324 0.9324 0.9923 0.9280 0.8265 0.8265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.63444032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06247941 PAW double counting = 18783.73631169 -18639.24031707 entropy T*S EENTRO = 0.01160310 eigenvalues EBANDS = -2131.06884005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31115882 eV energy without entropy = -381.32276192 energy(sigma->0) = -381.31502652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5019096E-04 (-0.2230135E-06) number of electron 184.0000171 magnetization augmentation part 6.1432748 magnetization Broyden mixing: rms(total) = 0.42553E-03 rms(broyden)= 0.42552E-03 rms(prec ) = 0.45225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9460 8.5041 5.8376 3.3675 2.4562 2.4562 1.8263 1.0712 1.0712 1.1232 1.1232 1.0624 1.0624 1.1934 1.1934 1.0340 1.0340 0.9058 0.9058 0.8456 0.8456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.65015363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06284457 PAW double counting = 18784.01062326 -18639.51473744 entropy T*S EENTRO = 0.01160309 eigenvalues EBANDS = -2131.05343328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31120901 eV energy without entropy = -381.32281210 energy(sigma->0) = -381.31507670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7030501E-04 (-0.4039188E-06) number of electron 184.0000171 magnetization augmentation part 6.1432172 magnetization Broyden mixing: rms(total) = 0.12258E-03 rms(broyden)= 0.12230E-03 rms(prec ) = 0.14398E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9283 8.6356 5.9636 3.5678 2.4850 2.4850 1.8644 1.0924 1.0924 1.1383 1.1383 1.1180 1.1180 1.2199 1.1115 1.1115 0.9414 0.9414 0.8516 0.8516 0.8828 0.8828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.67017007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06307017 PAW double counting = 18784.25710177 -18639.76124765 entropy T*S EENTRO = 0.01160311 eigenvalues EBANDS = -2131.03368105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31127931 eV energy without entropy = -381.32288242 energy(sigma->0) = -381.31514702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2159054E-04 (-0.2088345E-06) number of electron 184.0000171 magnetization augmentation part 6.1432217 magnetization Broyden mixing: rms(total) = 0.15189E-03 rms(broyden)= 0.15179E-03 rms(prec ) = 0.16428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 8.6127 6.2605 3.8233 2.5600 2.5600 1.9985 1.0729 1.0729 1.1192 1.1192 1.1521 1.1521 1.3058 1.1184 1.1184 0.9917 0.9917 0.9917 0.8574 0.8574 0.8557 0.7501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.67045902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06281198 PAW double counting = 18784.21135915 -18639.71540474 entropy T*S EENTRO = 0.01160313 eigenvalues EBANDS = -2131.03325581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31130090 eV energy without entropy = -381.32290403 energy(sigma->0) = -381.31516861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1797404E-04 (-0.8997296E-07) number of electron 184.0000171 magnetization augmentation part 6.1432100 magnetization Broyden mixing: rms(total) = 0.17829E-03 rms(broyden)= 0.17826E-03 rms(prec ) = 0.18728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9554 8.7714 6.4882 4.3409 2.6244 2.6244 2.1266 1.1467 1.1467 1.1468 1.1468 1.4690 1.3649 1.1184 1.1184 1.1073 1.1073 0.9296 0.9296 0.9230 0.8549 0.8549 0.8166 0.8166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.67534466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06294597 PAW double counting = 18784.23172706 -18639.73578137 entropy T*S EENTRO = 0.01160312 eigenvalues EBANDS = -2131.02851341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31131888 eV energy without entropy = -381.32292200 energy(sigma->0) = -381.31518658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1414535E-04 (-0.5812947E-07) number of electron 184.0000171 magnetization augmentation part 6.1432084 magnetization Broyden mixing: rms(total) = 0.88926E-04 rms(broyden)= 0.88914E-04 rms(prec ) = 0.94848E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9300 8.8078 6.5862 4.4597 2.7293 2.5221 2.1943 1.1560 1.1560 1.4571 1.4571 1.1288 1.1288 1.0969 1.0969 1.1229 1.1229 0.9246 0.9246 1.0443 0.9414 0.8397 0.8397 0.7916 0.7916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.68092682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06292292 PAW double counting = 18784.17412117 -18639.67814540 entropy T*S EENTRO = 0.01160312 eigenvalues EBANDS = -2131.02295242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31133302 eV energy without entropy = -381.32293614 energy(sigma->0) = -381.31520073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4395180E-05 (-0.5936216E-07) number of electron 184.0000171 magnetization augmentation part 6.1432084 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14634.58033882 -Hartree energ DENC = -20991.67960839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06277810 PAW double counting = 18784.14456981 -18639.64855798 entropy T*S EENTRO = 0.01160312 eigenvalues EBANDS = -2131.02416649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31133742 eV energy without entropy = -381.32294054 energy(sigma->0) = -381.31520512 -------------------------------------------------------------------------------------------------------- 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 -57.5828 2 -57.3826 3 -57.9744 4 -57.5998 5 -57.4927 6 -57.9950 7 -92.9786 8 -93.5379 9 -93.0453 10 -92.8781 11 -92.7500 12 -93.3259 13 -93.4833 14 -93.2680 15 -92.6162 16 -93.2275 17 -79.3005 18 -79.6179 19 -80.4167 20 -80.2423 21 -79.3755 22 -79.9423 23 -80.5811 24 -80.3179 25 -71.8809 26 -72.3614 27 -72.0077 28 -72.1609 29 -72.2150 30 -72.3980 31 -41.6843 32 -41.5739 33 -43.3021 34 -41.2241 35 -41.1683 36 -41.2952 37 -41.7247 38 -41.7595 39 -41.6862 40 -44.8976 41 -44.7995 42 -39.5724 43 -39.7169 44 -39.6200 45 -39.8348 46 -39.6614 47 -39.9263 48 -43.0204 49 -43.1855 50 -41.9443 51 -42.7395 52 -41.6793 53 -41.6467 54 -43.1261 55 -41.3344 56 -41.4375 57 -41.2642 58 -41.8855 59 -41.8937 60 -41.8588 61 -44.8869 62 -44.5068 63 -39.7657 64 -40.0585 65 -39.5838 66 -39.2914 67 -40.4022 68 -40.0766 69 -44.7655 70 -44.3248 71 -42.5786 72 -42.8338 E-fermi : -4.6855 XC(G=0): -1.0287 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1433 2.00000 2 -25.0379 2.00000 3 -24.4908 2.00000 4 -24.4802 2.00000 5 -24.1233 2.00000 6 -23.9737 2.00000 7 -23.4712 2.00000 8 -23.4164 2.00000 9 -20.9770 2.00000 10 -20.5770 2.00000 11 -20.4805 2.00000 12 -19.8576 2.00000 13 -19.8495 2.00000 14 -19.3444 2.00000 15 -17.3255 2.00000 16 -17.1949 2.00000 17 -16.7433 2.00000 18 -16.6702 2.00000 19 -16.3254 2.00000 20 -16.2607 2.00000 21 -13.7642 2.00000 22 -13.6014 2.00000 23 -13.4210 2.00000 24 -13.1697 2.00000 25 -12.9196 2.00000 26 -12.7195 2.00000 27 -12.5660 2.00000 28 -12.5360 2.00000 29 -12.3795 2.00000 30 -12.2130 2.00000 31 -12.0666 2.00000 32 -11.6222 2.00000 33 -11.5823 2.00000 34 -11.5208 2.00000 35 -11.1584 2.00000 36 -10.9883 2.00000 37 -10.5892 2.00000 38 -10.4139 2.00000 39 -10.2348 2.00000 40 -10.1330 2.00000 41 -10.0381 2.00000 42 -9.8989 2.00000 43 -9.8926 2.00000 44 -9.7900 2.00000 45 -9.7608 2.00000 46 -9.6360 2.00000 47 -9.5192 2.00000 48 -9.4721 2.00000 49 -9.4171 2.00000 50 -9.3219 2.00000 51 -9.2882 2.00000 52 -9.1619 2.00000 53 -9.1330 2.00000 54 -9.0746 2.00000 55 -9.0199 2.00000 56 -8.8725 2.00000 57 -8.8183 2.00000 58 -8.7234 2.00000 59 -8.6260 2.00000 60 -8.6064 2.00000 61 -8.4125 2.00000 62 -8.2851 2.00000 63 -8.2347 2.00000 64 -8.1519 2.00000 65 -8.0995 2.00000 66 -8.0489 2.00000 67 -7.9555 2.00000 68 -7.8933 2.00000 69 -7.8676 2.00000 70 -7.7596 2.00000 71 -7.6159 2.00000 72 -7.4668 2.00000 73 -7.4293 2.00000 74 -7.3207 2.00000 75 -7.2022 2.00000 76 -7.0496 2.00000 77 -7.0276 2.00000 78 -6.9359 2.00000 79 -6.8443 2.00000 80 -6.7643 2.00000 81 -6.6975 2.00000 82 -6.6854 2.00000 83 -6.6622 2.00000 84 -6.4966 2.00000 85 -6.2246 2.00000 86 -6.0269 2.00000 87 -5.9243 2.00000 88 -5.8632 2.00000 89 -5.4859 2.00000 90 -5.4360 2.00000 91 -5.3777 2.00001 92 -4.8538 1.99999 93 -0.8695 -0.00000 94 -0.7405 -0.00000 95 -0.4399 -0.00000 96 -0.3572 -0.00000 97 -0.2109 -0.00000 98 -0.1264 -0.00000 99 -0.0237 -0.00000 100 -0.0036 -0.00000 101 0.1578 -0.00000 102 0.2289 -0.00000 103 0.2659 -0.00000 104 0.3478 -0.00000 105 0.3706 -0.00000 106 0.3958 -0.00000 107 0.4627 -0.00000 108 0.5199 -0.00000 109 0.5496 -0.00000 110 0.6080 -0.00000 111 0.6387 0.00000 112 0.6540 0.00000 113 0.6678 0.00000 114 0.7023 0.00000 115 0.7285 0.00000 116 0.7732 0.00000 117 0.7833 0.00000 118 0.8160 0.00000 119 0.8360 0.00000 120 0.8567 0.00000 121 0.8977 0.00000 122 0.9219 0.00000 123 0.9469 0.00000 124 1.0521 0.00000 125 1.0593 0.00000 126 1.0743 0.00000 127 1.0847 0.00000 128 1.1127 0.00000 129 1.1441 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 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.316 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.213 -3.050 0.094 0.196 -0.030 0.014 0.030 -0.006 -3.050 1.317 -0.073 -0.153 0.036 -0.008 -0.017 0.004 0.094 -0.073 1.588 -0.001 -0.006 0.137 -0.003 0.005 0.196 -0.153 -0.001 1.579 -0.005 -0.003 0.130 -0.003 -0.030 0.036 -0.006 -0.005 1.598 0.005 -0.003 0.124 0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.130 -0.003 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.003 0.124 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 5011.15540 4131.22601 5492.18645 645.76419 -421.08539 1370.00270 Hartree 6973.58518 6254.71636 7763.38079 565.15416 -365.14675 1300.07573 E(xc) -723.42366 -723.85259 -723.54484 0.39334 -0.42566 0.13598 Local -13976.82900-12366.25725-15227.70492 -1208.15246 766.02903 -2667.15508 n-local -65.32991 -63.11513 -65.15010 -2.21850 1.30976 -2.72718 augment 10.95246 9.89522 10.18363 -0.13249 1.33224 -0.09675 Kinetic 2748.04798 2738.50990 2721.28180 -5.60172 23.54103 3.09940 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.0787914 -6.1147390 -16.6044510 -4.7934738 5.5542444 3.3348061 in kB -1.6162037 -1.0885440 -2.9559194 -0.8533328 0.9887649 0.5936612 external PRESSURE = -1.8868891 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 ----------------------------------------------------------------------------------------------- 0.101E+03 -.312E+02 -.107E+03 -.995E+02 0.299E+02 0.104E+03 -.150E+01 0.142E+01 0.306E+01 0.333E-04 -.328E-04 0.185E-04 0.576E+02 0.183E+03 0.298E+02 -.572E+02 -.180E+03 -.296E+02 -.306E+00 -.295E+01 -.198E+00 0.608E-04 0.244E-04 0.130E-04 0.155E+03 0.112E+03 0.246E+02 -.154E+03 -.109E+03 -.244E+02 -.149E+01 -.267E+01 -.273E+00 0.558E-04 0.440E-04 0.129E-04 -.120E+03 -.317E+02 -.110E+03 0.117E+03 0.326E+02 0.107E+03 0.300E+01 -.155E+01 0.230E+01 -.503E-04 -.661E-04 -.432E-04 0.518E+02 -.691E+02 -.926E+02 -.496E+02 0.678E+02 0.905E+02 -.178E+01 0.192E+01 0.244E+01 0.225E-04 -.230E-04 -.199E-04 0.530E+02 -.154E+03 -.658E+02 -.508E+02 0.152E+03 0.647E+02 -.225E+01 0.173E+01 0.106E+01 0.756E-05 -.121E-03 0.387E-04 0.869E+02 0.567E+02 0.308E+01 -.885E+02 -.583E+02 -.420E+01 0.165E+01 0.166E+01 0.959E+00 -.979E-04 -.888E-04 -.160E-03 0.116E+03 0.225E+02 -.227E+02 -.117E+03 -.255E+02 0.244E+02 0.427E+00 0.298E+01 -.170E+01 0.119E-03 -.295E-04 -.916E-05 -.209E+02 -.156E+03 0.299E+02 0.231E+02 0.159E+03 -.307E+02 -.246E+01 -.297E+01 0.285E+00 0.209E-03 0.572E-04 -.616E-06 -.367E+02 0.899E+02 0.734E+02 0.374E+02 -.910E+02 -.759E+02 0.221E-01 0.219E+01 0.316E+01 0.974E-05 -.255E-05 -.744E-05 0.191E+02 0.164E+03 -.742E+02 -.194E+02 -.165E+03 0.756E+02 0.453E+00 0.182E+01 -.252E+01 -.322E-04 0.375E-04 0.113E-04 -.334E+02 -.518E+02 -.420E+02 0.315E+02 0.548E+02 0.424E+02 0.160E+01 -.262E+01 -.878E+00 -.909E-04 0.128E-03 -.494E-04 -.404E+02 -.914E+02 -.554E+02 0.383E+02 0.909E+02 0.584E+02 0.205E+01 0.777E-01 -.271E+01 -.525E-04 -.163E-03 -.107E-03 -.214E+03 0.103E+03 0.465E+02 0.217E+03 -.104E+03 -.481E+02 -.223E+01 0.190E+01 0.841E+00 -.419E-04 -.225E-03 -.703E-04 0.537E+02 0.107E+03 0.919E+02 -.549E+02 -.107E+03 -.932E+02 -.835E+00 0.731E+00 -.560E+00 0.437E-04 0.107E-03 0.889E-04 0.656E+02 0.109E+03 -.113E+03 -.683E+02 -.109E+03 0.114E+03 0.481E+01 0.322E+00 0.286E+00 0.754E-04 0.291E-04 -.190E-03 -.865E+02 -.718E+02 0.259E+03 0.123E+03 0.711E+02 -.269E+03 -.366E+02 0.721E+00 0.946E+01 0.882E-04 -.749E-04 0.440E-05 0.708E+02 -.536E+02 -.106E+03 -.764E+02 0.510E+02 0.124E+03 0.647E+01 0.281E+01 -.177E+02 0.114E-03 -.400E-04 -.115E-03 0.649E+02 -.109E+03 0.241E+03 -.308E+02 0.995E+02 -.238E+03 -.338E+02 0.907E+01 -.221E+01 0.924E-04 -.126E-03 -.197E-04 0.233E+03 -.228E+03 -.488E+02 -.217E+03 0.261E+03 0.391E+02 -.160E+02 -.328E+02 0.955E+01 0.406E-04 -.170E-03 0.132E-03 -.570E+02 0.234E+02 0.298E+03 0.458E+02 -.520E+02 -.319E+03 0.115E+02 0.295E+02 0.211E+02 0.433E-04 0.675E-05 -.107E-04 -.208E+03 0.399E+02 -.874E+02 0.214E+03 -.371E+02 0.102E+03 -.524E+01 -.252E+01 -.147E+02 -.727E-04 -.513E-04 -.136E-03 -.913E+02 -.120E+03 0.252E+03 0.819E+02 0.864E+02 -.259E+03 0.925E+01 0.335E+02 0.623E+01 -.168E-04 -.186E-03 -.132E-03 -.315E+03 -.173E+03 -.333E+02 0.342E+03 0.159E+03 0.120E+02 -.263E+02 0.144E+02 0.221E+02 -.130E-03 -.144E-03 0.150E-04 -.236E+01 0.448E+02 -.114E+01 0.223E+01 -.466E+02 0.159E+01 0.292E+00 0.162E+01 -.258E+00 -.492E-04 -.260E-04 -.535E-04 0.103E+03 0.367E+02 -.205E+03 -.103E+03 -.503E+02 0.207E+03 -.916E+00 0.135E+02 -.239E+01 -.427E-05 0.516E-04 -.421E-04 0.400E+02 -.105E+03 0.758E+02 -.490E+02 0.103E+03 -.793E+02 0.920E+01 0.229E+01 0.129E+01 -.492E-06 0.159E-04 -.248E-04 -.457E+02 0.127E+03 -.859E+01 0.452E+02 -.127E+03 0.999E+01 0.985E+00 0.575E+00 0.680E+00 0.122E-04 0.543E-04 -.466E-04 -.621E+02 0.844E+02 -.202E+03 0.434E+02 -.935E+02 0.204E+03 0.113E+02 0.467E+01 -.692E+01 0.121E-04 0.285E-04 -.212E-03 -.795E+02 0.192E+03 0.107E+03 0.675E+02 -.195E+03 -.115E+03 0.150E+02 0.975E+00 0.647E+01 -.168E-04 0.193E-03 0.103E-03 0.445E+02 0.280E+02 -.716E+02 -.461E+02 -.307E+02 0.757E+02 0.164E+01 0.271E+01 -.418E+01 0.443E-05 0.632E-05 0.671E-05 0.969E+01 -.738E+02 -.426E+02 -.858E+01 0.785E+02 0.443E+02 -.110E+01 -.484E+01 -.173E+01 0.762E-06 -.214E-04 0.901E-05 0.456E+02 -.437E+02 0.779E+02 -.516E+02 0.468E+02 -.818E+02 0.612E+01 -.308E+01 0.396E+01 0.410E-04 -.293E-04 0.174E-04 0.264E+02 0.631E+02 -.498E+02 -.271E+02 -.654E+02 0.547E+02 0.672E+00 0.225E+01 -.488E+01 0.221E-04 0.169E-04 -.320E-04 -.365E+02 0.596E+02 0.340E+02 0.413E+02 -.615E+02 -.360E+02 -.471E+01 0.187E+01 0.194E+01 -.168E-04 0.963E-05 0.168E-04 0.496E+02 0.585E+02 0.414E+02 -.536E+02 -.603E+02 -.448E+02 0.392E+01 0.176E+01 0.330E+01 0.432E-04 0.125E-04 0.203E-04 0.715E+02 0.146E+02 0.467E+02 -.753E+02 -.141E+02 -.503E+02 0.384E+01 -.516E+00 0.365E+01 -.235E-04 0.997E-05 -.336E-04 0.563E+02 0.407E+02 -.473E+02 -.585E+02 -.424E+02 0.517E+02 0.223E+01 0.180E+01 -.446E+01 -.129E-04 -.248E-05 0.529E-04 0.271E+01 0.670E+02 0.278E+02 0.433E+00 -.708E+02 -.295E+02 -.328E+01 0.381E+01 0.173E+01 0.403E-04 -.212E-04 -.167E-04 0.646E+02 -.608E+02 0.947E+02 -.697E+02 0.653E+02 -.101E+03 0.475E+01 -.420E+01 0.596E+01 0.420E-04 -.433E-04 0.228E-04 0.114E+03 -.648E+00 -.461E+02 -.122E+03 -.131E+01 0.498E+02 0.760E+01 0.183E+01 -.356E+01 -.477E-04 -.303E-04 0.509E-04 -.124E+02 -.340E+02 0.479E+02 0.132E+02 0.347E+02 -.503E+02 -.932E+00 -.849E+00 0.273E+01 0.875E-05 -.720E-05 0.497E-05 0.835E+01 -.628E+02 -.261E+02 -.844E+01 0.654E+02 0.281E+02 0.193E-01 -.251E+01 -.189E+01 0.108E-04 -.120E-04 0.145E-05 -.794E+01 0.418E+02 -.794E+01 0.881E+01 -.433E+02 0.893E+01 -.133E+01 0.199E+01 -.141E+01 -.401E-06 -.281E-05 -.615E-05 -.469E+01 0.192E+02 0.585E+02 0.487E+01 -.199E+02 -.620E+02 -.124E+00 0.433E+00 0.318E+01 -.115E-05 0.105E-05 -.376E-05 0.264E+02 0.599E+02 -.909E+00 -.282E+02 -.618E+02 -.297E+00 0.187E+01 0.200E+01 0.134E+01 0.727E-05 0.204E-05 -.134E-04 -.156E+02 0.447E+02 -.317E+02 0.184E+02 -.464E+02 0.331E+02 -.258E+01 0.150E+01 -.115E+01 -.153E-05 0.833E-05 -.210E-04 0.869E+02 -.177E+02 -.264E+02 -.933E+02 0.198E+02 0.255E+02 0.669E+01 -.204E+01 0.113E+01 0.420E-04 -.645E-05 0.126E-04 -.195E+02 -.421E+02 -.801E+02 0.232E+02 0.466E+02 0.853E+02 -.367E+01 -.415E+01 -.491E+01 -.238E-04 -.118E-04 -.297E-04 -.225E+02 -.410E+02 0.715E+02 0.235E+02 0.416E+02 -.728E+02 -.275E+01 -.197E+01 0.393E+01 -.292E-05 0.151E-06 -.809E-05 0.117E+02 -.504E+02 -.558E+02 -.112E+02 0.531E+02 0.602E+02 -.140E+01 -.292E+01 -.584E+01 0.162E-05 -.606E-05 -.785E-05 -.229E+02 -.949E+01 -.860E+02 0.224E+02 0.951E+01 0.911E+02 0.248E+00 -.315E-02 -.523E+01 -.139E-04 -.544E-05 -.689E-05 -.930E+02 0.181E+02 -.762E+01 0.980E+02 -.202E+02 0.661E+01 -.473E+01 0.219E+01 0.952E+00 -.253E-04 -.901E-05 -.130E-04 -.341E+02 -.626E+02 0.686E+02 0.362E+02 0.681E+02 -.704E+02 -.246E+01 -.647E+01 0.209E+01 0.591E-05 0.253E-05 -.982E-05 0.127E+02 -.165E+01 -.818E+02 -.127E+02 0.509E+00 0.872E+02 0.117E+00 0.141E+01 -.515E+01 0.600E-06 0.142E-04 -.396E-04 0.286E+02 0.212E+02 -.166E+01 -.309E+02 -.248E+02 -.595E+00 0.351E+01 0.340E+01 0.240E+01 0.317E-04 0.237E-04 0.122E-04 0.336E+02 -.695E+02 -.131E+02 -.348E+02 0.730E+02 0.128E+02 0.164E+01 -.448E+01 0.509E+00 0.142E-04 -.462E-04 0.695E-05 0.105E+02 -.830E+02 0.144E+02 -.107E+02 0.882E+02 -.166E+02 0.129E+00 -.498E+01 0.222E+01 -.269E-05 0.861E-05 -.813E-05 0.385E+01 -.358E+02 -.741E+02 -.362E+01 0.364E+02 0.795E+02 -.218E+00 -.536E+00 -.536E+01 -.425E-06 -.160E-04 0.704E-04 0.616E+02 -.155E+02 -.339E+00 -.666E+02 0.131E+02 -.832E+00 0.478E+01 0.241E+01 0.116E+01 -.395E-04 -.445E-04 -.285E-05 -.353E+02 -.909E+02 0.858E+02 0.373E+02 0.973E+02 -.908E+02 -.196E+01 -.640E+01 0.490E+01 -.219E-04 -.881E-04 0.142E-04 -.391E+02 -.893E+02 -.683E+02 0.395E+02 0.941E+02 0.727E+02 -.455E+00 -.564E+01 -.511E+01 -.140E-04 0.199E-04 0.563E-04 -.479E+02 0.150E+02 0.510E+02 0.485E+02 -.151E+02 -.533E+02 -.690E+00 0.118E+00 0.284E+01 -.100E-04 0.456E-06 0.108E-04 -.724E+02 0.257E+02 -.191E+02 0.751E+02 -.267E+02 0.210E+02 -.253E+01 0.882E+00 -.171E+01 -.157E-04 -.545E-05 -.162E-04 0.374E+02 0.452E+02 0.132E+01 -.398E+02 -.464E+02 -.439E+00 0.262E+01 0.126E+01 -.780E+00 0.559E-05 0.218E-04 0.386E-05 0.676E+01 0.306E+01 0.534E+02 -.716E+01 -.183E+01 -.551E+02 0.591E+00 -.157E+01 0.228E+01 0.578E-05 0.139E-04 0.243E-04 0.346E+02 -.194E+01 -.303E+02 -.375E+02 0.464E+01 0.306E+02 0.248E+01 -.224E+01 -.254E+00 0.124E-04 0.499E-05 -.302E-04 0.165E+02 0.578E+02 -.264E+02 -.176E+02 -.604E+02 0.268E+02 0.969E+00 0.289E+01 -.446E+00 0.125E-04 0.137E-04 -.406E-04 -.271E+02 -.680E+02 -.546E+02 0.298E+02 0.859E+02 0.582E+02 -.132E+01 -.104E+02 -.197E+01 -.151E-06 0.161E-04 -.272E-04 -.801E+02 0.661E+02 -.439E+02 0.921E+02 -.759E+02 0.465E+02 -.747E+01 0.635E+01 -.155E+01 0.924E-05 0.148E-05 -.368E-04 -.681E+02 0.143E+02 0.621E+02 0.708E+02 -.136E+02 -.647E+02 -.429E+01 -.112E+01 0.394E+01 -.591E-05 0.304E-04 0.252E-04 -.365E+02 0.823E+02 -.308E+02 0.381E+02 -.865E+02 0.340E+02 -.193E+01 0.491E+01 -.383E+01 -.702E-05 0.458E-04 0.578E-05 ----------------------------------------------------------------------------------------------- 0.470E+02 -.592E+02 -.290E+02 -.348E-12 0.199E-12 0.341E-12 -.471E+02 0.591E+02 0.289E+02 0.459E-03 -.917E-03 -.970E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.37389 10.54436 4.83991 -0.270460 0.106506 -0.123493 7.93330 7.94437 4.08944 0.023709 0.090304 0.012970 4.02148 9.12520 3.34762 0.042135 -0.103178 -0.024517 19.35622 12.78986 7.36538 -0.081516 -0.740324 -0.056205 16.43891 11.60707 7.28523 0.482413 0.666666 0.333220 17.93429 15.50559 7.36458 -0.077037 0.115236 0.011988 7.97964 9.80491 4.19916 0.062192 0.062428 -0.155832 4.97038 10.72036 3.61554 0.039048 0.010252 -0.046346 10.73332 10.78008 5.34562 -0.227799 -0.110864 -0.496966 13.43914 9.47809 5.41431 0.765251 1.112087 0.625220 11.16197 8.45294 7.23927 0.177562 -0.104402 -1.118607 18.20122 11.46987 6.60694 -0.258411 0.349865 -0.467463 19.33747 14.50864 6.68454 -0.012105 -0.426345 0.268993 19.15122 8.43003 6.59956 0.092117 0.037074 -0.843207 17.25395 6.40806 5.57687 -2.092480 0.328648 -1.877749 17.01317 7.34638 8.43008 2.091615 -0.400090 1.306810 8.37431 10.49918 2.74809 -0.219297 -0.021512 -0.062664 9.16778 10.19521 5.26377 0.833746 0.273783 0.319346 5.71103 11.23263 2.19571 0.310481 -0.371986 0.592323 3.90575 11.94516 4.00149 0.456892 0.114198 -0.184390 18.23114 11.62650 4.92365 0.290559 0.886594 0.672413 18.81115 9.98072 7.00040 -0.153147 0.325133 0.088109 19.23948 14.27451 5.03829 -0.097592 0.096036 -0.262981 20.76713 15.29956 6.92743 0.441506 1.071648 0.787751 11.78405 9.53810 5.98072 0.163328 -0.196897 0.191903 10.29997 9.22076 8.48109 -0.637890 0.004694 0.156279 14.25127 11.07175 5.58629 0.170054 0.283758 -2.165973 17.78835 7.37820 6.83153 0.488135 1.144212 2.079257 18.18077 7.73597 9.81206 -7.343090 -4.381749 -4.286870 18.23573 5.18231 4.99694 2.956505 -1.626159 -1.144832 6.02007 9.96725 5.71296 0.018663 0.044758 -0.023521 6.60438 11.56734 5.19657 0.015677 -0.111975 -0.003049 7.59654 10.87366 2.27518 0.138360 -0.039809 0.055139 7.78739 7.49642 5.08081 -0.041166 -0.061496 0.068063 8.88863 7.57213 3.69448 0.038567 -0.016830 -0.040160 7.13384 7.59917 3.42484 -0.107277 -0.100146 -0.088255 3.22466 9.24289 2.59185 0.090050 -0.007744 0.089158 3.55856 8.76275 4.28391 0.054076 0.040033 -0.120444 4.71097 8.33760 2.99071 -0.136130 0.077219 0.054917 5.16891 11.68888 1.55185 -0.385703 0.319399 -0.440395 3.06346 11.71221 4.39841 -0.406341 -0.130762 0.198170 11.21937 11.19801 3.97178 -0.111231 -0.149870 0.377689 10.70870 11.96181 6.24354 -0.074019 0.074804 0.091909 14.16617 8.36569 6.21105 -0.460904 0.547037 -0.427215 13.50223 9.26600 3.96014 0.063364 -0.210949 -0.313055 10.22974 7.47497 6.59271 0.029868 0.045629 0.138009 12.35185 7.77367 7.78326 0.177532 -0.131519 0.205555 9.33886 9.52970 8.31671 0.280468 -0.000505 0.159564 10.79658 9.79900 9.14149 -0.006206 0.297982 0.302432 14.86207 11.49723 4.74401 -1.743223 -1.323627 2.563723 14.49000 11.51174 6.50114 -0.917595 -0.246787 -1.388538 19.28993 12.80092 8.46936 -0.172669 0.015507 -0.112309 20.34054 12.34066 7.15395 0.241007 0.131023 -0.050896 18.57723 12.53669 4.66197 -0.327904 -0.947457 0.221838 16.42809 11.33341 8.35110 0.109582 0.270688 0.173848 15.70578 10.93713 6.80387 1.249545 -0.176396 0.145562 16.04769 12.67052 7.16235 0.444581 -0.944658 0.230708 17.91788 16.50465 6.91752 -0.081065 0.225838 -0.019754 17.99406 15.61165 8.45730 0.018986 0.014223 0.029111 16.98373 15.01595 7.13027 -0.197773 -0.031467 -0.013701 19.46898 15.03766 4.48435 0.000835 -0.036133 -0.095833 20.79453 16.02930 7.59979 -0.047210 -0.819390 -0.737285 19.50892 8.33496 5.11915 -0.100259 0.006460 0.465657 20.32202 8.01873 7.40188 0.117109 -0.043306 0.179970 15.96074 5.77920 6.01910 0.175888 0.042898 0.101987 16.95873 7.27034 4.33730 0.189616 -0.336644 0.533184 15.94802 8.32562 8.54073 -0.486941 0.455400 0.052550 16.54372 5.93899 8.63887 -0.039696 0.194303 0.003560 18.30663 8.60812 9.97328 1.370492 7.507766 1.591108 18.88198 7.15999 9.95014 4.572566 -3.466806 0.994372 19.02691 5.39317 4.29489 -1.608280 -0.345575 1.370846 18.55375 4.40392 5.62106 -0.361666 0.773266 -0.652706 ----------------------------------------------------------------------------------- total drift: -0.037495 -0.021501 -0.026648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.3113374171 eV energy without entropy= -381.3229405360 energy(sigma->0) = -381.31520512 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.489 0.013 2.173 2 0.673 1.510 0.017 2.200 3 0.671 1.498 0.017 2.185 4 0.672 1.489 0.013 2.174 5 0.673 1.489 0.016 2.178 6 0.673 1.517 0.017 2.208 7 0.668 0.966 0.339 1.974 8 0.671 0.952 0.313 1.937 9 0.674 0.947 0.255 1.877 10 0.673 0.944 0.216 1.834 11 0.681 0.991 0.241 1.914 12 0.661 0.925 0.309 1.896 13 0.675 0.981 0.335 1.990 14 0.673 0.965 0.275 1.913 15 0.682 1.021 0.279 1.982 16 0.680 0.942 0.200 1.822 17 1.245 2.945 0.010 4.200 18 1.236 2.967 0.005 4.207 19 1.241 2.960 0.010 4.211 20 1.244 2.950 0.011 4.205 21 1.247 2.914 0.010 4.171 22 1.234 2.976 0.005 4.214 23 1.243 2.955 0.010 4.208 24 1.245 2.937 0.010 4.192 25 0.973 2.188 0.006 3.167 26 0.962 2.251 0.014 3.227 27 0.958 2.164 0.011 3.133 28 0.977 2.220 0.006 3.203 29 0.973 2.327 0.019 3.320 30 0.967 2.206 0.013 3.185 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.160 0.002 0.000 0.162 40 0.158 0.006 0.000 0.165 41 0.158 0.006 0.000 0.164 42 0.148 0.001 0.000 0.149 43 0.153 0.001 0.000 0.154 44 0.145 0.001 0.000 0.146 45 0.154 0.001 0.000 0.154 46 0.151 0.001 0.000 0.152 47 0.153 0.001 0.000 0.154 48 0.159 0.004 0.000 0.163 49 0.163 0.004 0.000 0.167 50 0.136 0.003 0.000 0.139 51 0.155 0.004 0.000 0.159 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.141 0.005 0.000 0.147 55 0.162 0.002 0.000 0.164 56 0.160 0.003 0.000 0.163 57 0.155 0.002 0.000 0.157 58 0.163 0.002 0.000 0.165 59 0.161 0.002 0.000 0.164 60 0.162 0.002 0.000 0.165 61 0.154 0.006 0.000 0.160 62 0.148 0.005 0.000 0.153 63 0.148 0.001 0.000 0.149 64 0.154 0.001 0.000 0.154 65 0.151 0.001 0.000 0.151 66 0.147 0.001 0.000 0.148 67 0.155 0.001 0.000 0.156 68 0.150 0.001 0.000 0.151 69 0.201 0.007 0.000 0.208 70 0.192 0.006 0.000 0.199 71 0.146 0.003 0.000 0.149 72 0.154 0.003 0.000 0.158 -------------------------------------------------- tot 33.11 55.70 3.00 91.80 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 661.054 User time (sec): 595.230 System time (sec): 65.824 Elapsed time (sec): 663.048 Maximum memory used (kb): 1292328. Average memory used (kb): N/A Minor page faults: 364728 Major page faults: 0 Voluntary context switches: 12113