vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 04:25:51 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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.301 0.478 0.539- 26 1.02 49 0.349 0.493 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.389- 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) 0.202557870 0.529202690 0.305601480 0.254451580 0.398926710 0.256871390 0.124255700 0.457982850 0.206923020 0.657684000 0.636744260 0.507024840 0.561061850 0.578907950 0.508273720 0.607720030 0.773795730 0.506831810 0.256440150 0.492106320 0.263751270 0.155840920 0.537648790 0.224671030 0.347927450 0.541372520 0.339865060 0.437127450 0.476924950 0.340754580 0.362288610 0.424269210 0.464343700 0.618211980 0.572828880 0.459213390 0.655332690 0.723370190 0.462079190 0.648555200 0.420227190 0.455617110 0.583588910 0.318879160 0.385133590 0.578506340 0.364599870 0.580112580 0.269000250 0.525173200 0.165868280 0.296471090 0.512313150 0.334632020 0.180279610 0.563384920 0.130278480 0.120506380 0.598778500 0.251819690 0.615970550 0.581041340 0.349552420 0.638022680 0.498122580 0.483552100 0.651300240 0.712450840 0.351604240 0.702885130 0.764883400 0.477725710 0.382698790 0.478527770 0.381641440 0.333108410 0.462035110 0.549726030 0.459164270 0.556631200 0.346924150 0.603172310 0.368072870 0.473656620 0.613651820 0.383428890 0.667119440 0.618587470 0.256132210 0.347799430 0.190882070 0.500625230 0.364062330 0.210377860 0.580066880 0.329698550 0.243511540 0.545440040 0.135188030 0.249290280 0.375928480 0.322712490 0.286175570 0.379919800 0.230104890 0.227666910 0.381917990 0.212139140 0.097740180 0.464223070 0.156863400 0.108699530 0.440295130 0.269116740 0.146624930 0.418122390 0.183315080 0.161801730 0.586632560 0.087208560 0.092117650 0.586357650 0.277714130 0.364342980 0.561452460 0.250011620 0.346746630 0.600237180 0.400955450 0.461078350 0.424371070 0.393231700 0.439183150 0.459584250 0.243926780 0.330832110 0.375147600 0.423966880 0.401761780 0.390014110 0.503547490 0.301475430 0.478476030 0.538674060 0.349073510 0.492502770 0.593660980 0.481962740 0.571554750 0.300870050 0.464993320 0.578839900 0.406918020 0.653598790 0.638250570 0.580112320 0.691762820 0.618034000 0.494481630 0.628226940 0.623419260 0.327613940 0.561134250 0.569038110 0.580447910 0.538982860 0.541943480 0.476531740 0.546590860 0.628837520 0.497355460 0.606970370 0.824239920 0.477485490 0.609819130 0.779312600 0.579780150 0.575634830 0.749652140 0.491751420 0.659140930 0.749951100 0.313667390 0.703256400 0.799789460 0.522544900 0.660054510 0.415152990 0.358866090 0.687719090 0.399771520 0.510410660 0.541808170 0.286898090 0.417965690 0.575436820 0.361682200 0.305494800 0.541236110 0.413877590 0.586351580 0.561372400 0.295131270 0.591742220 0.620236350 0.432038420 0.681872010 0.640714750 0.354384580 0.680216750 0.643173730 0.267167370 0.303401430 0.628099750 0.218258220 0.388860420 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) 0.20255787 0.52920269 0.30560148 0.25445158 0.39892671 0.25687139 0.12425570 0.45798285 0.20692302 0.65768400 0.63674426 0.50702484 0.56106185 0.57890795 0.50827372 0.60772003 0.77379573 0.50683181 0.25644015 0.49210632 0.26375127 0.15584092 0.53764879 0.22467103 0.34792745 0.54137252 0.33986506 0.43712745 0.47692495 0.34075458 0.36228861 0.42426921 0.46434370 0.61821198 0.57282888 0.45921339 0.65533269 0.72337019 0.46207919 0.64855520 0.42022719 0.45561711 0.58358891 0.31887916 0.38513359 0.57850634 0.36459987 0.58011258 0.26900025 0.52517320 0.16586828 0.29647109 0.51231315 0.33463202 0.18027961 0.56338492 0.13027848 0.12050638 0.59877850 0.25181969 0.61597055 0.58104134 0.34955242 0.63802268 0.49812258 0.48355210 0.65130024 0.71245084 0.35160424 0.70288513 0.76488340 0.47772571 0.38269879 0.47852777 0.38164144 0.33310841 0.46203511 0.54972603 0.45916427 0.55663120 0.34692415 0.60317231 0.36807287 0.47365662 0.61365182 0.38342889 0.66711944 0.61858747 0.25613221 0.34779943 0.19088207 0.50062523 0.36406233 0.21037786 0.58006688 0.32969855 0.24351154 0.54544004 0.13518803 0.24929028 0.37592848 0.32271249 0.28617557 0.37991980 0.23010489 0.22766691 0.38191799 0.21213914 0.09774018 0.46422307 0.15686340 0.10869953 0.44029513 0.26911674 0.14662493 0.41812239 0.18331508 0.16180173 0.58663256 0.08720856 0.09211765 0.58635765 0.27771413 0.36434298 0.56145246 0.25001162 0.34674663 0.60023718 0.40095545 0.46107835 0.42437107 0.39323170 0.43918315 0.45958425 0.24392678 0.33083211 0.37514760 0.42396688 0.40176178 0.39001411 0.50354749 0.30147543 0.47847603 0.53867406 0.34907351 0.49250277 0.59366098 0.48196274 0.57155475 0.30087005 0.46499332 0.57883990 0.40691802 0.65359879 0.63825057 0.58011232 0.69176282 0.61803400 0.49448163 0.62822694 0.62341926 0.32761394 0.56113425 0.56903811 0.58044791 0.53898286 0.54194348 0.47653174 0.54659086 0.62883752 0.49735546 0.60697037 0.82423992 0.47748549 0.60981913 0.77931260 0.57978015 0.57563483 0.74965214 0.49175142 0.65914093 0.74995110 0.31366739 0.70325640 0.79978946 0.52254490 0.66005451 0.41515299 0.35886609 0.68771909 0.39977152 0.51041066 0.54180817 0.28689809 0.41796569 0.57543682 0.36168220 0.30549480 0.54123611 0.41387759 0.58635158 0.56137240 0.29513127 0.59174222 0.62023635 0.43203842 0.68187201 0.64071475 0.35438458 0.68021675 0.64317373 0.26716737 0.30340143 0.62809975 0.21825822 0.38886042 position of ions in cartesian coordinates (Angst): 6.07673610 10.58405380 4.58402220 7.63354740 7.97853420 3.85307085 3.72767100 9.15965700 3.10384530 19.73052000 12.73488520 7.60537260 16.83185550 11.57815900 7.62410580 18.23160090 15.47591460 7.60247715 7.69320450 9.84212640 3.95626905 4.67522760 10.75297580 3.37006545 10.43782350 10.82745040 5.09797590 13.11382350 9.53849900 5.11131870 10.86865830 8.48538420 6.96515550 18.54635940 11.45657760 6.88820085 19.65998070 14.46740380 6.93118785 19.45665600 8.40454380 6.83425665 17.50766730 6.37758320 5.77700385 17.35519020 7.29199740 8.70168870 8.07000750 10.50346400 2.48802420 8.89413270 10.24626300 5.01948030 5.40838830 11.26769840 1.95417720 3.61519140 11.97557000 3.77729535 18.47911650 11.62082680 5.24328630 19.14068040 9.96245160 7.25328150 19.53900720 14.24901680 5.27406360 21.08655390 15.29766800 7.16588565 11.48096370 9.57055540 5.72462160 9.99325230 9.24070220 8.24589045 13.77492810 11.13262400 5.20386225 18.09516930 7.36145740 7.10484930 18.40955460 7.66857780 10.00679160 18.55762410 5.12264420 5.21699145 5.72646210 10.01250460 5.46093495 6.31133580 11.60133760 4.94547825 7.30534620 10.90880080 2.02782045 7.47870840 7.51856960 4.84068735 8.58526710 7.59839600 3.45157335 6.83000730 7.63835980 3.18208710 2.93220540 9.28446140 2.35295100 3.26098590 8.80590260 4.03675110 4.39874790 8.36244780 2.74972620 4.85405190 11.73265120 1.30812840 2.76352950 11.72715300 4.16571195 10.93028940 11.22904920 3.75017430 10.40239890 12.00474360 6.01433175 13.83235050 8.48742140 5.89847550 13.17549450 9.19168500 3.65890170 9.92496330 7.50295200 6.35950320 12.05285340 7.80028220 7.55321235 9.04426290 9.56952060 8.08011090 10.47220530 9.85005540 8.90491470 14.45888220 11.43109500 4.51305075 13.94979960 11.57679800 6.10377030 19.60796370 12.76501140 8.70168480 20.75288460 12.36068000 7.41722445 18.84680820 12.46838520 4.91420910 16.83402750 11.38076220 8.70671865 16.16948580 10.83886960 7.14797610 16.39772580 12.57675040 7.46033190 18.20911110 16.48479840 7.16228235 18.29457390 15.58625200 8.69670225 17.26904490 14.99304280 7.37627130 19.77422790 14.99902200 4.70501085 21.09769200 15.99578920 7.83817350 19.80163530 8.30305980 5.38299135 20.63157270 7.99543040 7.65615990 16.25424510 5.73796180 6.26948535 17.26310460 7.23364400 4.58242200 16.23708330 8.27755180 8.79527370 16.84117200 5.90262540 8.87613330 18.60709050 8.64076840 10.22808015 19.22144250 7.08769160 10.20325125 19.29521190 5.34334740 4.55102145 18.84299250 4.36516440 5.83290630 -------------------------------------------------------------------------------------------------------- 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 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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 2379 Maximum index for augmentation-charges 1421 (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) : 0.1447173E+04 (-0.4419261E+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 = 13798.27518603 -Hartree energ DENC = -19317.08936929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71353382 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02352965 eigenvalues EBANDS = -1103.59973999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.17309241 eV energy without entropy = 1447.14956276 energy(sigma->0) = 1447.16524919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223066E+04 (-0.1145947E+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 = 13798.27518603 -Hartree energ DENC = -19317.08936929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71353382 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03556537 eigenvalues EBANDS = -2326.67742776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.10744035 eV energy without entropy = 224.07187498 energy(sigma->0) = 224.09558523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871883E+03 (-0.5837500E+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 = 13798.27518603 -Hartree energ DENC = -19317.08936929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71353382 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03397117 eigenvalues EBANDS = -2913.86410234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08082843 eV energy without entropy = -363.11479960 energy(sigma->0) = -363.09215215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042721E+02 (-0.7015216E+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 = 13798.27518603 -Hartree energ DENC = -19317.08936929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71353382 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03922519 eigenvalues EBANDS = -2984.29656573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50803780 eV energy without entropy = -433.54726299 energy(sigma->0) = -433.52111286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572527E+01 (-0.1570029E+01) number of electron 184.0000060 magnetization augmentation part 8.2864023 magnetization Broyden mixing: rms(total) = 0.42603E+01 rms(broyden)= 0.42579E+01 rms(prec ) = 0.44205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -19317.08936929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71353382 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939904 eigenvalues EBANDS = -2985.86926674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08056496 eV energy without entropy = -435.11996400 energy(sigma->0) = -435.09369797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597916E+02 (-0.1480757E+02) number of electron 184.0000045 magnetization augmentation part 6.3922436 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21183E+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 = 13798.27518603 -Hartree energ DENC = -19745.85625961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.02794970 PAW double counting = 10119.98722706 -9974.49509460 entropy T*S EENTRO = 0.04859964 eigenvalues EBANDS = -2531.33072239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10140857 eV energy without entropy = -389.15000821 energy(sigma->0) = -389.11760845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3470656E+01 (-0.1358733E+01) number of electron 184.0000042 magnetization augmentation part 6.0996273 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -19888.63845379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.24493552 PAW double counting = 15010.04339867 -14865.27081473 entropy T*S EENTRO = 0.02757280 eigenvalues EBANDS = -2392.55428271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63075261 eV energy without entropy = -385.65832541 energy(sigma->0) = -385.63994354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478421E+01 (-0.2119722E+00) number of electron 184.0000043 magnetization augmentation part 6.1960840 magnetization Broyden mixing: rms(total) = 0.43327E+00 rms(broyden)= 0.43320E+00 rms(prec ) = 0.45288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 2.2739 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -19961.74203648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23276473 PAW double counting = 17223.63309998 -17079.07021369 entropy T*S EENTRO = 0.03992163 eigenvalues EBANDS = -2321.76275893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15233113 eV energy without entropy = -384.19225276 energy(sigma->0) = -384.16563834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5412336E+00 (-0.1759124E+00) number of electron 184.0000043 magnetization augmentation part 6.1677359 magnetization Broyden mixing: rms(total) = 0.13796E+00 rms(broyden)= 0.13780E+00 rms(prec ) = 0.15644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.2896 1.0817 0.9251 0.9251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20044.58023031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44298823 PAW double counting = 18910.54257277 -18766.28890420 entropy T*S EENTRO = 0.02331569 eigenvalues EBANDS = -2242.26773137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61109756 eV energy without entropy = -383.63441326 energy(sigma->0) = -383.61886946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7111702E-01 (-0.2772561E-01) number of electron 184.0000043 magnetization augmentation part 6.1599548 magnetization Broyden mixing: rms(total) = 0.10434E+00 rms(broyden)= 0.10416E+00 rms(prec ) = 0.12124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 2.3090 1.0828 1.0398 0.7650 0.7650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20060.65923791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85848842 PAW double counting = 18969.32390785 -18825.03961864 entropy T*S EENTRO = 0.03437900 eigenvalues EBANDS = -2226.57479088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53998054 eV energy without entropy = -383.57435954 energy(sigma->0) = -383.55144020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2001554E-01 (-0.2906832E-01) number of electron 184.0000043 magnetization augmentation part 6.1552008 magnetization Broyden mixing: rms(total) = 0.99336E-01 rms(broyden)= 0.99142E-01 rms(prec ) = 0.11679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 2.2462 1.3285 1.0928 1.0928 0.9075 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20069.85757614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07094409 PAW double counting = 18993.66816748 -18849.35954506 entropy T*S EENTRO = 0.03897314 eigenvalues EBANDS = -2217.59782015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51996500 eV energy without entropy = -383.55893814 energy(sigma->0) = -383.53295605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2676126E-01 (-0.2275994E-01) number of electron 184.0000043 magnetization augmentation part 6.1589886 magnetization Broyden mixing: rms(total) = 0.91496E-01 rms(broyden)= 0.91227E-01 rms(prec ) = 0.10499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 2.0989 1.8333 1.0617 1.0617 0.7363 0.7363 0.3326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20084.31304301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29291117 PAW double counting = 18975.58474542 -18831.21866756 entropy T*S EENTRO = 0.04550539 eigenvalues EBANDS = -2203.40154678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49320374 eV energy without entropy = -383.53870913 energy(sigma->0) = -383.50837221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1639789E-01 (-0.1761273E-01) number of electron 184.0000043 magnetization augmentation part 6.1539949 magnetization Broyden mixing: rms(total) = 0.66755E-01 rms(broyden)= 0.66465E-01 rms(prec ) = 0.79515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1058 2.1345 2.1345 1.0963 1.0963 0.7486 0.7486 0.4440 0.4440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20093.92293049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47278198 PAW double counting = 18968.12108272 -18823.73310366 entropy T*S EENTRO = 0.04549847 eigenvalues EBANDS = -2193.97702651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47680585 eV energy without entropy = -383.52230432 energy(sigma->0) = -383.49197201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1206009E-01 (-0.2083160E-02) number of electron 184.0000043 magnetization augmentation part 6.1523272 magnetization Broyden mixing: rms(total) = 0.32149E-01 rms(broyden)= 0.31954E-01 rms(prec ) = 0.43123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2132 2.6268 2.6268 1.1017 1.1017 0.8969 0.8969 0.8655 0.4014 0.4014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20106.19041276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67774109 PAW double counting = 18961.83669578 -18817.42128640 entropy T*S EENTRO = 0.04363246 eigenvalues EBANDS = -2181.92800756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46474576 eV energy without entropy = -383.50837822 energy(sigma->0) = -383.47928991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2518190E-02 (-0.1297563E-02) number of electron 184.0000043 magnetization augmentation part 6.1501515 magnetization Broyden mixing: rms(total) = 0.18598E-01 rms(broyden)= 0.18561E-01 rms(prec ) = 0.26141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 2.9589 2.5992 1.1448 1.1448 1.0849 0.9272 0.9272 0.6065 0.4141 0.4141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20124.99811170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95178563 PAW double counting = 18937.75397151 -18793.30128303 entropy T*S EENTRO = 0.04488736 eigenvalues EBANDS = -2163.43036898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46222757 eV energy without entropy = -383.50711493 energy(sigma->0) = -383.47719002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6227984E-02 (-0.6167824E-03) number of electron 184.0000043 magnetization augmentation part 6.1485888 magnetization Broyden mixing: rms(total) = 0.19334E-01 rms(broyden)= 0.19320E-01 rms(prec ) = 0.24549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 3.4452 2.5469 1.2060 1.2060 0.9979 0.9979 0.9624 0.7655 0.7655 0.4062 0.4062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20132.86727179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03489167 PAW double counting = 18923.42701482 -18778.96824588 entropy T*S EENTRO = 0.04702839 eigenvalues EBANDS = -2155.65876440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46845555 eV energy without entropy = -383.51548395 energy(sigma->0) = -383.48413168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8220495E-02 (-0.2893919E-03) number of electron 184.0000043 magnetization augmentation part 6.1482387 magnetization Broyden mixing: rms(total) = 0.16730E-01 rms(broyden)= 0.16669E-01 rms(prec ) = 0.20397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 3.6876 2.5181 1.2556 1.2556 1.1929 1.0234 1.0234 0.7492 0.7492 0.6271 0.4102 0.4102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20140.37050060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08654704 PAW double counting = 18904.98577941 -18760.51836193 entropy T*S EENTRO = 0.04969055 eigenvalues EBANDS = -2148.22672215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47667605 eV energy without entropy = -383.52636660 energy(sigma->0) = -383.49323956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6212719E-02 (-0.2693881E-03) number of electron 184.0000043 magnetization augmentation part 6.1476820 magnetization Broyden mixing: rms(total) = 0.12718E-01 rms(broyden)= 0.12698E-01 rms(prec ) = 0.15676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 3.7703 2.5565 1.4936 1.4936 1.1097 1.1097 0.9956 0.9956 0.8391 0.8391 0.6045 0.4092 0.4092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20144.37659625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11399079 PAW double counting = 18902.43519135 -18757.96822097 entropy T*S EENTRO = 0.05093691 eigenvalues EBANDS = -2144.25508223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48288876 eV energy without entropy = -383.53382567 energy(sigma->0) = -383.49986773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.8538240E-02 (-0.4443036E-03) number of electron 184.0000043 magnetization augmentation part 6.1477876 magnetization Broyden mixing: rms(total) = 0.16937E-01 rms(broyden)= 0.16899E-01 rms(prec ) = 0.18872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2319 4.0146 2.5054 1.8253 1.1216 1.1216 0.9996 0.9996 0.7657 0.7657 0.8294 0.8294 0.6494 0.4096 0.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20147.49455916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11837615 PAW double counting = 18904.81635757 -18760.34990042 entropy T*S EENTRO = 0.04927015 eigenvalues EBANDS = -2141.14786293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49142700 eV energy without entropy = -383.54069716 energy(sigma->0) = -383.50785039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5298959E-03 (-0.2378342E-03) number of electron 184.0000043 magnetization augmentation part 6.1480111 magnetization Broyden mixing: rms(total) = 0.86814E-02 rms(broyden)= 0.86501E-02 rms(prec ) = 0.10346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 4.5489 2.5044 2.3725 0.9953 0.9953 1.1104 1.1104 1.0862 0.8525 0.8525 0.7940 0.7940 0.4086 0.4086 0.4178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20148.67003562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13013912 PAW double counting = 18903.41170019 -18758.94439378 entropy T*S EENTRO = 0.05026803 eigenvalues EBANDS = -2139.98652647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49195690 eV energy without entropy = -383.54222493 energy(sigma->0) = -383.50871291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5564278E-02 (-0.6694545E-04) number of electron 184.0000043 magnetization augmentation part 6.1476901 magnetization Broyden mixing: rms(total) = 0.10069E-01 rms(broyden)= 0.10059E-01 rms(prec ) = 0.11445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 5.0562 2.6176 2.3648 1.2185 1.2185 1.3604 0.8348 0.8348 1.0050 1.0050 0.8672 0.8672 0.6089 0.4095 0.4095 0.4758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20151.31097525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14161314 PAW double counting = 18904.39799394 -18759.93070687 entropy T*S EENTRO = 0.05022838 eigenvalues EBANDS = -2137.36256615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49752118 eV energy without entropy = -383.54774956 energy(sigma->0) = -383.51426397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4462749E-02 (-0.5613805E-04) number of electron 184.0000043 magnetization augmentation part 6.1478250 magnetization Broyden mixing: rms(total) = 0.39309E-02 rms(broyden)= 0.38908E-02 rms(prec ) = 0.48004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 5.7797 2.8186 2.3796 1.3426 1.3426 1.3558 0.8760 0.8760 1.0660 1.0660 0.8631 0.8631 0.4095 0.4095 0.5833 0.5833 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20152.61251146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14016608 PAW double counting = 18905.32025873 -18760.85205419 entropy T*S EENTRO = 0.04992792 eigenvalues EBANDS = -2136.06466264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50198393 eV energy without entropy = -383.55191185 energy(sigma->0) = -383.51862657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4109505E-02 (-0.2497255E-04) number of electron 184.0000043 magnetization augmentation part 6.1475044 magnetization Broyden mixing: rms(total) = 0.58309E-02 rms(broyden)= 0.58245E-02 rms(prec ) = 0.65476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 6.2183 2.9017 2.4670 1.5547 1.2214 1.2214 1.2680 1.2680 0.8165 0.8165 0.9080 0.9080 0.8010 0.8010 0.6115 0.4095 0.4095 0.4728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20153.71805349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13929757 PAW double counting = 18907.11329535 -18762.64495649 entropy T*S EENTRO = 0.04969620 eigenvalues EBANDS = -2134.96226420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50609343 eV energy without entropy = -383.55578963 energy(sigma->0) = -383.52265883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3098576E-02 (-0.1802223E-04) number of electron 184.0000043 magnetization augmentation part 6.1476319 magnetization Broyden mixing: rms(total) = 0.33624E-02 rms(broyden)= 0.33469E-02 rms(prec ) = 0.37877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 6.9028 3.2682 2.3815 1.9926 1.3251 1.3251 1.2657 0.8081 0.8081 1.0464 1.0464 0.8936 0.8936 0.6741 0.6741 0.6400 0.4095 0.4095 0.4713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.28737256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13672706 PAW double counting = 18909.39860914 -18764.92942947 entropy T*S EENTRO = 0.04988358 eigenvalues EBANDS = -2134.39450139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50919201 eV energy without entropy = -383.55907559 energy(sigma->0) = -383.52581987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1929691E-02 (-0.9984966E-05) number of electron 184.0000043 magnetization augmentation part 6.1476475 magnetization Broyden mixing: rms(total) = 0.22897E-02 rms(broyden)= 0.22863E-02 rms(prec ) = 0.25774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 7.4730 3.3910 2.2339 2.2339 1.3476 1.3476 1.2292 1.2292 0.8299 0.8299 0.8962 0.8962 0.8366 0.8366 0.8868 0.6892 0.6892 0.4095 0.4095 0.4690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.64626744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13380082 PAW double counting = 18910.01516520 -18765.54544273 entropy T*S EENTRO = 0.04991290 eigenvalues EBANDS = -2134.03518208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51112170 eV energy without entropy = -383.56103459 energy(sigma->0) = -383.52775933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1093440E-02 (-0.6112485E-05) number of electron 184.0000043 magnetization augmentation part 6.1475973 magnetization Broyden mixing: rms(total) = 0.11958E-02 rms(broyden)= 0.11885E-02 rms(prec ) = 0.13897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 7.5691 3.6942 2.3324 2.3324 1.4095 1.4095 1.2285 1.2285 0.8200 0.8200 0.9974 0.9974 1.0251 0.8388 0.8388 0.7453 0.7453 0.6396 0.4095 0.4095 0.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.78603693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13160825 PAW double counting = 18909.29797115 -18764.82790016 entropy T*S EENTRO = 0.05006209 eigenvalues EBANDS = -2133.89481117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51221514 eV energy without entropy = -383.56227723 energy(sigma->0) = -383.52890250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9226359E-03 (-0.3976764E-05) number of electron 184.0000043 magnetization augmentation part 6.1475511 magnetization Broyden mixing: rms(total) = 0.13739E-02 rms(broyden)= 0.13728E-02 rms(prec ) = 0.15165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 7.7907 4.2660 2.4163 2.4163 2.2550 1.3107 1.3107 0.8320 0.8320 1.0550 1.0550 0.9276 0.9276 0.8058 0.8058 0.9501 0.7665 0.7665 0.6527 0.4095 0.4095 0.4696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.83652838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12990550 PAW double counting = 18909.73653764 -18765.26673159 entropy T*S EENTRO = 0.05005403 eigenvalues EBANDS = -2133.84326660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51313778 eV energy without entropy = -383.56319180 energy(sigma->0) = -383.52982245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5901658E-03 (-0.2891924E-05) number of electron 184.0000043 magnetization augmentation part 6.1474817 magnetization Broyden mixing: rms(total) = 0.71778E-03 rms(broyden)= 0.71407E-03 rms(prec ) = 0.81477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5555 8.1612 4.8764 2.5241 2.5241 1.9153 1.3510 1.3510 1.3816 1.0675 1.0675 0.8329 0.8329 0.9809 0.9809 0.8524 0.8524 0.7809 0.7809 0.6967 0.6781 0.4095 0.4095 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.89060414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12912023 PAW double counting = 18909.80830772 -18765.33871336 entropy T*S EENTRO = 0.04999304 eigenvalues EBANDS = -2133.78872306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51372794 eV energy without entropy = -383.56372098 energy(sigma->0) = -383.53039229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2236526E-03 (-0.1080259E-05) number of electron 184.0000043 magnetization augmentation part 6.1475072 magnetization Broyden mixing: rms(total) = 0.41319E-03 rms(broyden)= 0.41088E-03 rms(prec ) = 0.46655E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5657 8.1960 5.0467 2.6305 2.6305 1.8492 1.8492 1.3407 1.3407 1.1106 1.1106 0.8340 0.8340 1.0926 0.8366 0.8366 0.8003 0.8003 0.8574 0.8574 0.7738 0.6595 0.4095 0.4095 0.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.91418153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12855368 PAW double counting = 18909.77025230 -18765.30060343 entropy T*S EENTRO = 0.04998951 eigenvalues EBANDS = -2133.76485374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51395159 eV energy without entropy = -383.56394110 energy(sigma->0) = -383.53061476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1257652E-03 (-0.5883506E-06) number of electron 184.0000043 magnetization augmentation part 6.1475216 magnetization Broyden mixing: rms(total) = 0.33094E-03 rms(broyden)= 0.32979E-03 rms(prec ) = 0.37667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 8.4874 5.3886 3.1776 2.7222 2.0539 2.0539 1.3186 1.3186 1.1165 1.1165 0.8340 0.8340 1.0787 1.0787 0.8270 0.8270 0.8148 0.8148 0.8253 0.8253 0.8009 0.6563 0.4095 0.4095 0.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.94269791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12864008 PAW double counting = 18909.44055800 -18764.97095702 entropy T*S EENTRO = 0.05003029 eigenvalues EBANDS = -2133.73654242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51407736 eV energy without entropy = -383.56410765 energy(sigma->0) = -383.53075412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9697389E-04 (-0.4796931E-06) number of electron 184.0000043 magnetization augmentation part 6.1475325 magnetization Broyden mixing: rms(total) = 0.24110E-03 rms(broyden)= 0.24099E-03 rms(prec ) = 0.26381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6076 8.5141 5.8514 3.3381 2.4238 2.2173 1.7821 1.4500 1.4500 1.2652 1.1089 1.1089 0.8336 0.8336 0.9685 0.9685 0.8978 0.8978 0.8006 0.8006 0.7981 0.7981 0.7408 0.6599 0.4095 0.4095 0.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.97108843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12869504 PAW double counting = 18909.16470894 -18764.69513915 entropy T*S EENTRO = 0.05001448 eigenvalues EBANDS = -2133.70825685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51417433 eV energy without entropy = -383.56418882 energy(sigma->0) = -383.53084583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1844709E-04 (-0.1058771E-06) number of electron 184.0000043 magnetization augmentation part 6.1475292 magnetization Broyden mixing: rms(total) = 0.11870E-03 rms(broyden)= 0.11837E-03 rms(prec ) = 0.13581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6315 8.6224 6.0492 3.5191 2.4608 2.4608 1.8706 1.8706 1.1818 1.1818 1.2419 1.2419 0.8339 0.8339 1.0357 1.0357 1.0421 0.8120 0.8120 0.7962 0.7962 0.8289 0.8289 0.4095 0.4095 0.7458 0.6589 0.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.97049553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12871795 PAW double counting = 18909.27587122 -18764.80626424 entropy T*S EENTRO = 0.05000671 eigenvalues EBANDS = -2133.70892051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51419278 eV energy without entropy = -383.56419949 energy(sigma->0) = -383.53086168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2661658E-04 (-0.1154306E-06) number of electron 184.0000043 magnetization augmentation part 6.1475232 magnetization Broyden mixing: rms(total) = 0.12556E-03 rms(broyden)= 0.12528E-03 rms(prec ) = 0.13695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6379 8.7403 6.2715 3.6844 2.5181 2.3450 2.3450 1.4744 1.4744 1.3091 1.1322 1.1322 1.0964 1.0964 0.8339 0.8339 1.0263 1.0263 0.8217 0.8217 0.8228 0.8228 0.4095 0.4095 0.7787 0.7787 0.7270 0.6585 0.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.97653277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12877653 PAW double counting = 18909.35378381 -18764.88413057 entropy T*S EENTRO = 0.05000880 eigenvalues EBANDS = -2133.70301683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51421940 eV energy without entropy = -383.56422819 energy(sigma->0) = -383.53088900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9257306E-05 (-0.4261379E-07) number of electron 184.0000043 magnetization augmentation part 6.1475232 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.27518603 -Hartree energ DENC = -20154.97763009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12872359 PAW double counting = 18909.36352210 -18764.89388616 entropy T*S EENTRO = 0.05001343 eigenvalues EBANDS = -2133.70186316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51422865 eV energy without entropy = -383.56424209 energy(sigma->0) = -383.53089980 -------------------------------------------------------------------------------------------------------- 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 -57.5931 2 -57.4328 3 -57.9719 4 -57.6485 5 -57.5663 6 -58.0268 7 -93.0769 8 -93.5284 9 -93.0622 10 -92.7957 11 -92.7829 12 -93.1763 13 -93.5766 14 -93.1397 15 -92.8349 16 -92.8000 17 -79.3775 18 -79.7204 19 -80.4370 20 -80.2481 21 -79.4968 22 -79.8086 23 -80.5018 24 -80.2966 25 -71.9840 26 -72.2382 27 -72.2570 28 -71.9495 29 -72.1619 30 -72.3435 31 -41.7086 32 -41.6153 33 -43.4221 34 -41.2284 35 -41.1852 36 -41.2879 37 -41.7678 38 -41.8032 39 -41.7397 40 -44.7626 41 -44.6987 42 -39.7644 43 -39.7351 44 -39.6973 45 -39.7676 46 -39.7321 47 -39.8141 48 -42.9264 49 -42.9510 50 -42.9324 51 -42.9581 52 -41.7652 53 -41.6761 54 -43.5324 55 -41.3687 56 -41.3061 57 -41.4446 58 -41.8201 59 -41.8507 60 -41.7983 61 -44.8228 62 -44.7372 63 -39.9210 64 -39.8514 65 -39.8574 66 -39.8370 67 -39.7470 68 -39.8077 69 -42.9214 70 -42.9206 71 -43.0413 72 -43.0685 E-fermi : -5.1942 XC(G=0): -1.0397 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0642 2.00000 2 -25.0122 2.00000 3 -24.5128 2.00000 4 -24.4570 2.00000 5 -24.1509 2.00000 6 -24.0687 2.00000 7 -23.6414 2.00000 8 -23.5376 2.00000 9 -20.5265 2.00000 10 -20.5112 2.00000 11 -20.3423 2.00000 12 -20.3255 2.00000 13 -19.5593 2.00000 14 -19.5407 2.00000 15 -17.2945 2.00000 16 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0.031 -0.007 -3.071 1.328 -0.077 -0.159 0.037 -0.008 -0.017 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 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 5063.39291 3576.26836 5158.60104 591.43316 -452.57188 1364.99383 Hartree 7061.69938 5704.06595 7389.20896 492.77996 -379.50432 1322.32460 E(xc) -723.79445 -724.00806 -723.82972 0.27715 -0.29930 -0.11566 Local -14117.06415-11269.17884-14514.78896 -1076.30317 810.33424 -2689.19213 n-local -65.34454 -63.03214 -64.65158 0.05858 -0.26100 -1.21510 augment 10.97830 10.20548 10.07288 -0.35545 1.47054 -0.05966 Kinetic 2746.02330 2741.74057 2721.24417 -7.68127 20.74809 3.32920 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3465069 -11.1759178 -11.3804557 0.2089710 -0.0836351 0.0650743 in kB -2.0199018 -1.9895336 -2.0259453 0.0372010 -0.0148887 0.0115845 external PRESSURE = -2.0117936 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 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0.355E-13 -.284E-12 -.256E-12 -.398E+02 0.589E+02 0.318E+02 -.168E-02 0.455E-02 -.307E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07674 10.58405 4.58402 -0.009143 0.000204 -0.004626 7.63355 7.97853 3.85307 -0.002828 0.000962 -0.001362 3.72767 9.15966 3.10385 -0.002440 0.001500 0.002084 19.73052 12.73489 7.60537 0.002727 0.003725 -0.001675 16.83186 11.57816 7.62411 0.003216 -0.000893 0.003857 18.23160 15.47591 7.60248 0.004020 0.005483 -0.004572 7.69320 9.84213 3.95627 0.000540 0.003590 -0.005124 4.67523 10.75298 3.37007 -0.011013 0.007287 -0.004905 10.43782 10.82745 5.09798 0.000066 0.000417 0.000970 13.11382 9.53850 5.11132 0.007162 -0.005983 -0.001990 10.86866 8.48538 6.96516 0.003837 0.005173 -0.007865 18.54636 11.45658 6.88820 -0.004719 0.003908 0.007302 19.65998 14.46740 6.93119 -0.006207 -0.007423 0.000696 19.45666 8.40454 6.83426 -0.006191 0.006942 0.004112 17.50767 6.37758 5.77700 0.001882 0.001659 -0.003050 17.35519 7.29200 8.70169 -0.002189 0.001145 0.001916 8.07001 10.50346 2.48802 0.005868 -0.016009 0.007948 8.89413 10.24626 5.01948 0.010113 0.001942 -0.005603 5.40839 11.26770 1.95418 0.007492 -0.004232 0.010063 3.61519 11.97557 3.77730 0.039871 0.000076 -0.012144 18.47912 11.62083 5.24329 0.002306 0.011378 -0.005059 19.14068 9.96245 7.25328 0.001049 -0.001125 0.003193 19.53901 14.24902 5.27406 0.001298 0.006389 -0.001981 21.08655 15.29767 7.16589 0.002115 0.016721 0.009327 11.48096 9.57056 5.72462 0.001309 0.010185 -0.005944 9.99325 9.24070 8.24589 -0.022855 -0.009795 -0.014781 13.77493 11.13262 5.20386 -0.020492 -0.006316 0.068396 18.09517 7.36146 7.10485 0.001308 -0.002098 -0.007187 18.40955 7.66858 10.00679 0.007037 -0.022297 0.002626 18.55762 5.12264 5.21699 0.008320 0.027612 -0.030082 5.72646 10.01250 5.46093 0.005316 0.003139 0.000335 6.31134 11.60134 4.94548 0.004199 -0.003050 -0.003059 7.30535 10.90880 2.02782 -0.006502 -0.001279 -0.002389 7.47871 7.51857 4.84069 -0.002729 0.000154 -0.003852 8.58527 7.59840 3.45157 -0.002569 -0.006752 -0.000370 6.83001 7.63836 3.18209 0.000580 -0.006065 0.002075 2.93221 9.28446 2.35295 0.002522 0.002716 0.002157 3.26099 8.80590 4.03675 -0.002016 0.000750 -0.000507 4.39875 8.36245 2.74973 -0.003879 -0.000114 0.001101 4.85405 11.73265 1.30813 -0.010829 0.007674 -0.008635 2.76353 11.72715 4.16571 -0.028041 -0.011552 0.013888 10.93029 11.22905 3.75017 0.000526 -0.002876 0.008912 10.40240 12.00474 6.01433 -0.003225 -0.007181 -0.004837 13.83235 8.48742 5.89848 -0.001888 0.005265 -0.003505 13.17549 9.19168 3.65890 -0.000465 0.004139 0.009055 9.92496 7.50295 6.35950 -0.001498 -0.002686 -0.001702 12.05285 7.80028 7.55321 0.002901 -0.002870 0.004023 9.04426 9.56952 8.08011 0.013219 -0.007147 0.001977 10.47221 9.85006 8.90491 0.002218 0.011779 0.009998 14.45888 11.43109 4.51305 0.026962 0.011486 -0.018328 13.94980 11.57680 6.10377 -0.000551 -0.020045 -0.046592 19.60796 12.76501 8.70168 0.003248 0.005303 0.002344 20.75288 12.36068 7.41722 -0.001470 0.001956 0.000023 18.84681 12.46839 4.91421 -0.002965 -0.014155 0.008688 16.83403 11.38076 8.70672 0.002389 0.001171 -0.000738 16.16949 10.83887 7.14798 0.003176 -0.002427 0.001161 16.39773 12.57675 7.46033 0.000959 -0.000732 -0.002325 18.20911 16.48480 7.16228 -0.003481 0.001403 -0.001044 18.29457 15.58625 8.69670 0.002938 0.000104 -0.004456 17.26904 14.99304 7.37627 -0.000598 0.001603 -0.001706 19.77423 14.99902 4.70501 0.003341 -0.004536 0.001254 21.09769 15.99579 7.83817 -0.001053 -0.003445 -0.003022 19.80164 8.30306 5.38299 0.003310 0.001461 -0.000493 20.63157 7.99543 7.65616 0.003017 -0.001644 0.004263 16.25425 5.73796 6.26949 -0.002049 0.004988 0.002466 17.26310 7.23364 4.58242 0.001118 0.002961 0.003235 16.23708 8.27755 8.79527 -0.003675 -0.006227 0.000789 16.84117 5.90263 8.87613 0.003982 -0.007079 -0.000075 18.60709 8.64077 10.22808 0.001239 0.016917 0.002700 19.22144 7.08769 10.20325 -0.009801 0.008303 -0.000576 19.29521 5.34335 4.55102 -0.022389 -0.005883 0.014171 18.84299 4.36516 5.83291 0.001057 -0.015655 0.009060 ----------------------------------------------------------------------------------- total drift: -0.002633 -0.029634 -0.003892 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5142286535 eV energy without entropy= -383.5642420864 energy(sigma->0) = -383.53089980 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.504 0.017 2.193 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.959 0.335 1.960 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.274 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.211 27 0.963 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 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 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 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 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.76 3.03 91.89 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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): 752.088 User time (sec): 658.867 System time (sec): 93.221 Elapsed time (sec): 753.859 Maximum memory used (kb): 1305012. Average memory used (kb): N/A Minor page faults: 405389 Major page faults: 0 Voluntary context switches: 13931