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 10:59:27 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 0.305- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.254 0.398 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 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.491 0.263- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.156 0.538 0.224- 20 1.67 19 1.67 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 0.460- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.421 0.457- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.583 0.320 0.385- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.579 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.523 0.164- 33 0.98 7 1.65 18 0.297 0.512 0.333- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.67 20 0.121 0.599 0.253- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.639 0.499 0.485- 14 1.64 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.68 24 0.703 0.767 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 0.461 0.549- 48 1.02 49 1.02 11 1.73 27 0.460 0.556 0.348- 51 1.01 50 1.02 10 1.73 28 0.603 0.369 0.474- 14 1.74 15 1.75 16 1.76 29 0.613 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.618 0.257 0.347- 71 1.01 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.227 0.381 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.184- 3 1.10 40 0.161 0.587 0.087- 19 0.97 41 0.092 0.585 0.278- 20 0.97 42 0.365 0.562 0.250- 9 1.49 43 0.346 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 0.423- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.477 0.538- 26 1.02 49 0.348 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.02 51 0.466 0.579 0.407- 27 1.01 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.11 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.541 0.478- 5 1.10 57 0.546 0.628 0.497- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.579- 6 1.10 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.801 0.523- 24 0.97 63 0.660 0.416 0.360- 14 1.49 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.412 0.587- 16 1.49 68 0.562 0.294 0.591- 16 1.49 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.681- 29 1.02 71 0.642 0.267 0.302- 30 1.01 72 0.627 0.218 0.387- 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) 0.202860270 0.529148490 0.304920010 0.254205310 0.398293570 0.257058010 0.124062460 0.458118920 0.207059700 0.657748720 0.637537460 0.507184060 0.561013910 0.578773060 0.509003520 0.607598630 0.774297740 0.505980490 0.256499580 0.491424910 0.263168460 0.155932490 0.537542710 0.224455960 0.348122860 0.541337280 0.339720870 0.437352230 0.476700000 0.341098340 0.362466310 0.424216930 0.464188920 0.618336440 0.573135390 0.460221480 0.655472660 0.724143070 0.461683050 0.648731670 0.420667670 0.456513140 0.583427200 0.319589540 0.385217630 0.578512630 0.363973170 0.580209340 0.268809080 0.523358490 0.164481140 0.296849320 0.511762050 0.333272480 0.180006360 0.563231060 0.129772810 0.120902330 0.598523340 0.253211280 0.615895940 0.580940400 0.350467580 0.638555900 0.498660100 0.484727370 0.652459220 0.712308270 0.351253040 0.702589770 0.766621470 0.477537730 0.383009980 0.478857260 0.382100610 0.332850220 0.461476690 0.549453230 0.459848650 0.556036640 0.347711550 0.603200130 0.368526350 0.473858030 0.613328700 0.383331350 0.667442020 0.618147300 0.256648230 0.347297950 0.191070300 0.501185470 0.363784220 0.210701130 0.580105180 0.328513610 0.243534170 0.545010970 0.134782320 0.248905620 0.375323740 0.322871450 0.285861350 0.379017050 0.230346320 0.227414520 0.381406900 0.212251730 0.097648960 0.464805400 0.156894110 0.108304050 0.440782400 0.269233910 0.146092260 0.417840380 0.183500330 0.161446370 0.586995490 0.087167140 0.092217380 0.585444940 0.278189080 0.364814310 0.561806460 0.250400200 0.346380020 0.600019870 0.400936520 0.461043920 0.423599340 0.392995550 0.439171700 0.459682640 0.244327530 0.331134860 0.375130860 0.423204660 0.401891580 0.389879100 0.503351880 0.301255880 0.477482680 0.537763710 0.348465280 0.492699350 0.593188060 0.482459090 0.571279470 0.300939970 0.465672940 0.578563190 0.406991150 0.654016720 0.639175870 0.580349800 0.691824070 0.619033940 0.493913400 0.628384580 0.622960580 0.328085590 0.560782530 0.569426710 0.581292360 0.539130380 0.541418080 0.477529990 0.546339890 0.628455300 0.497279500 0.606709250 0.824881190 0.477153960 0.610133170 0.779647980 0.578883780 0.575387950 0.750247390 0.491831550 0.659863810 0.749930810 0.313259680 0.702952510 0.800536660 0.523431220 0.660272550 0.415607600 0.359793810 0.687781120 0.399716500 0.511288730 0.541593610 0.288054670 0.418236290 0.575385510 0.362453070 0.305539510 0.540660210 0.412269730 0.586799830 0.562062230 0.294041450 0.591430350 0.619868260 0.432300950 0.681270830 0.640591080 0.354767200 0.680697410 0.642370770 0.267228170 0.302357910 0.627285720 0.217906850 0.387479550 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) 0.20286027 0.52914849 0.30492001 0.25420531 0.39829357 0.25705801 0.12406246 0.45811892 0.20705970 0.65774872 0.63753746 0.50718406 0.56101391 0.57877306 0.50900352 0.60759863 0.77429774 0.50598049 0.25649958 0.49142491 0.26316846 0.15593249 0.53754271 0.22445596 0.34812286 0.54133728 0.33972087 0.43735223 0.47670000 0.34109834 0.36246631 0.42421693 0.46418892 0.61833644 0.57313539 0.46022148 0.65547266 0.72414307 0.46168305 0.64873167 0.42066767 0.45651314 0.58342720 0.31958954 0.38521763 0.57851263 0.36397317 0.58020934 0.26880908 0.52335849 0.16448114 0.29684932 0.51176205 0.33327248 0.18000636 0.56323106 0.12977281 0.12090233 0.59852334 0.25321128 0.61589594 0.58094040 0.35046758 0.63855590 0.49866010 0.48472737 0.65245922 0.71230827 0.35125304 0.70258977 0.76662147 0.47753773 0.38300998 0.47885726 0.38210061 0.33285022 0.46147669 0.54945323 0.45984865 0.55603664 0.34771155 0.60320013 0.36852635 0.47385803 0.61332870 0.38333135 0.66744202 0.61814730 0.25664823 0.34729795 0.19107030 0.50118547 0.36378422 0.21070113 0.58010518 0.32851361 0.24353417 0.54501097 0.13478232 0.24890562 0.37532374 0.32287145 0.28586135 0.37901705 0.23034632 0.22741452 0.38140690 0.21225173 0.09764896 0.46480540 0.15689411 0.10830405 0.44078240 0.26923391 0.14609226 0.41784038 0.18350033 0.16144637 0.58699549 0.08716714 0.09221738 0.58544494 0.27818908 0.36481431 0.56180646 0.25040020 0.34638002 0.60001987 0.40093652 0.46104392 0.42359934 0.39299555 0.43917170 0.45968264 0.24432753 0.33113486 0.37513086 0.42320466 0.40189158 0.38987910 0.50335188 0.30125588 0.47748268 0.53776371 0.34846528 0.49269935 0.59318806 0.48245909 0.57127947 0.30093997 0.46567294 0.57856319 0.40699115 0.65401672 0.63917587 0.58034980 0.69182407 0.61903394 0.49391340 0.62838458 0.62296058 0.32808559 0.56078253 0.56942671 0.58129236 0.53913038 0.54141808 0.47752999 0.54633989 0.62845530 0.49727950 0.60670925 0.82488119 0.47715396 0.61013317 0.77964798 0.57888378 0.57538795 0.75024739 0.49183155 0.65986381 0.74993081 0.31325968 0.70295251 0.80053666 0.52343122 0.66027255 0.41560760 0.35979381 0.68778112 0.39971650 0.51128873 0.54159361 0.28805467 0.41823629 0.57538551 0.36245307 0.30553951 0.54066021 0.41226973 0.58679983 0.56206223 0.29404145 0.59143035 0.61986826 0.43230095 0.68127083 0.64059108 0.35476720 0.68069741 0.64237077 0.26722817 0.30235791 0.62728572 0.21790685 0.38747955 position of ions in cartesian coordinates (Angst): 6.08580810 10.58296980 4.57380015 7.62615930 7.96587140 3.85587015 3.72187380 9.16237840 3.10589550 19.73246160 12.75074920 7.60776090 16.83041730 11.57546120 7.63505280 18.22795890 15.48595480 7.58970735 7.69498740 9.82849820 3.94752690 4.67797470 10.75085420 3.36683940 10.44368580 10.82674560 5.09581305 13.12056690 9.53400000 5.11647510 10.87398930 8.48433860 6.96283380 18.55009320 11.46270780 6.90332220 19.66417980 14.48286140 6.92524575 19.46195010 8.41335340 6.84769710 17.50281600 6.39179080 5.77826445 17.35537890 7.27946340 8.70314010 8.06427240 10.46716980 2.46721710 8.90547960 10.23524100 4.99908720 5.40019080 11.26462120 1.94659215 3.62706990 11.97046680 3.79816920 18.47687820 11.61880800 5.25701370 19.15667700 9.97320200 7.27091055 19.57377660 14.24616540 5.26879560 21.07769310 15.33242940 7.16306595 11.49029940 9.57714520 5.73150915 9.98550660 9.22953380 8.24179845 13.79545950 11.12073280 5.21567325 18.09600390 7.37052700 7.10787045 18.39986100 7.66662700 10.01163030 18.54441900 5.13296460 5.20946925 5.73210900 10.02370940 5.45676330 6.32103390 11.60210360 4.92770415 7.30602510 10.90021940 2.02173480 7.46716860 7.50647480 4.84307175 8.57584050 7.58034100 3.45519480 6.82243560 7.62813800 3.18377595 2.92946880 9.29610800 2.35341165 3.24912150 8.81564800 4.03850865 4.38276780 8.35680760 2.75250495 4.84339110 11.73990980 1.30750710 2.76652140 11.70889880 4.17283620 10.94442930 11.23612920 3.75600300 10.39140060 12.00039740 6.01404780 13.83131760 8.47198680 5.89493325 13.17515100 9.19365280 3.66491295 9.93404580 7.50261720 6.34806990 12.05674740 7.79758200 7.55027820 9.03767640 9.54965360 8.06645565 10.45395840 9.85398700 8.89782090 14.47377270 11.42558940 4.51409955 13.97018820 11.57126380 6.10486725 19.62050160 12.78351740 8.70524700 20.75472210 12.38067880 7.40870100 18.85153740 12.45921160 4.92128385 16.82347590 11.38853420 8.71938540 16.17391140 10.82836160 7.16294985 16.39019670 12.56910600 7.45919250 18.20127750 16.49762380 7.15730940 18.30399510 15.59295960 8.68325670 17.26163850 15.00494780 7.37747325 19.79591430 14.99861620 4.69889520 21.08857530 16.01073320 7.85146830 19.80817650 8.31215200 5.39690715 20.63343360 7.99433000 7.66933095 16.24780830 5.76109340 6.27354435 17.26156530 7.24906140 4.58309265 16.21980630 8.24539460 8.80199745 16.86186690 5.88082900 8.87145525 18.59604780 8.64601900 10.21906245 19.21773240 7.09534400 10.21046115 19.27112310 5.34456340 4.53536865 18.81857160 4.35813700 5.81219325 -------------------------------------------------------------------------------------------------------- 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 2381 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447266E+04 (-0.4419046E+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 = 13785.43853092 -Hartree energ DENC = -19304.36195518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69360334 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02095300 eigenvalues EBANDS = -1103.37515217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.26593209 eV energy without entropy = 1447.24497908 energy(sigma->0) = 1447.25894775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223264E+04 (-0.1146188E+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 = 13785.43853092 -Hartree energ DENC = -19304.36195518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69360334 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02805435 eigenvalues EBANDS = -2326.64662081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.00156480 eV energy without entropy = 223.97351045 energy(sigma->0) = 223.99221335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871523E+03 (-0.5837805E+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 = 13785.43853092 -Hartree energ DENC = -19304.36195518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69360334 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03024530 eigenvalues EBANDS = -2913.80113755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.15076099 eV energy without entropy = -363.18100630 energy(sigma->0) = -363.16084276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7036287E+02 (-0.7009099E+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 = 13785.43853092 -Hartree energ DENC = -19304.36195518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69360334 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03894030 eigenvalues EBANDS = -2984.17270502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51363345 eV energy without entropy = -433.55257376 energy(sigma->0) = -433.52661356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573321E+01 (-0.1570830E+01) number of electron 184.0000020 magnetization augmentation part 8.2860990 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -19304.36195518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69360334 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03911566 eigenvalues EBANDS = -2985.74620091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08695399 eV energy without entropy = -435.12606965 energy(sigma->0) = -435.09999255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598775E+02 (-0.1482432E+02) number of electron 184.0000012 magnetization augmentation part 6.3912418 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21180E+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 = 13785.43853092 -Hartree energ DENC = -19733.22487076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.01379446 PAW double counting = 10120.05201374 -9974.55893731 entropy T*S EENTRO = 0.04568595 eigenvalues EBANDS = -2531.10712297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09920038 eV energy without entropy = -389.14488633 energy(sigma->0) = -389.11442903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475440E+01 (-0.1329803E+01) number of electron 184.0000010 magnetization augmentation part 6.0990199 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -19875.80236265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.22942907 PAW double counting = 15009.25240414 -14864.47770801 entropy T*S EENTRO = 0.02797754 eigenvalues EBANDS = -2392.53373663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62376002 eV energy without entropy = -385.65173757 energy(sigma->0) = -385.63308587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1471259E+01 (-0.2226669E+00) number of electron 184.0000011 magnetization augmentation part 6.1952867 magnetization Broyden mixing: rms(total) = 0.43178E+00 rms(broyden)= 0.43171E+00 rms(prec ) = 0.45119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 2.2759 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -19949.04000712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.22548242 PAW double counting = 17227.14347455 -17082.57869684 entropy T*S EENTRO = 0.03322390 eigenvalues EBANDS = -2321.61621451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15250110 eV energy without entropy = -384.18572500 energy(sigma->0) = -384.16357573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5471530E+00 (-0.1564668E+00) number of electron 184.0000011 magnetization augmentation part 6.1680893 magnetization Broyden mixing: rms(total) = 0.12607E+00 rms(broyden)= 0.12593E+00 rms(prec ) = 0.14438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 2.2967 1.0780 0.9449 0.9449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20031.81503596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43046831 PAW double counting = 18911.15642766 -18766.89935087 entropy T*S EENTRO = 0.01704970 eigenvalues EBANDS = -2242.17514342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60534806 eV energy without entropy = -383.62239777 energy(sigma->0) = -383.61103130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7786715E-01 (-0.1499411E-01) number of electron 184.0000011 magnetization augmentation part 6.1582376 magnetization Broyden mixing: rms(total) = 0.94692E-01 rms(broyden)= 0.94652E-01 rms(prec ) = 0.11152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2959 2.2667 1.2089 0.9617 1.0210 1.0210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20048.83178646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87971306 PAW double counting = 18976.00703355 -18831.72046319 entropy T*S EENTRO = 0.03639323 eigenvalues EBANDS = -2225.57860761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52748091 eV energy without entropy = -383.56387414 energy(sigma->0) = -383.53961198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2387052E-01 (-0.1755081E-01) number of electron 184.0000011 magnetization augmentation part 6.1581787 magnetization Broyden mixing: rms(total) = 0.84616E-01 rms(broyden)= 0.84428E-01 rms(prec ) = 0.99157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 2.2304 1.4711 1.0297 1.0297 0.7765 0.7765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20063.68451484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13861237 PAW double counting = 18973.76033764 -18829.41732006 entropy T*S EENTRO = 0.03970784 eigenvalues EBANDS = -2211.02066985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50361038 eV energy without entropy = -383.54331822 energy(sigma->0) = -383.51684633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2126427E-01 (-0.1668657E-01) number of electron 184.0000011 magnetization augmentation part 6.1535298 magnetization Broyden mixing: rms(total) = 0.68736E-01 rms(broyden)= 0.68518E-01 rms(prec ) = 0.82734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1029 2.2581 1.3905 0.9610 0.9610 0.8891 0.8891 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20073.68739796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34471596 PAW double counting = 18975.64341752 -18831.27828585 entropy T*S EENTRO = 0.04260648 eigenvalues EBANDS = -2201.22763878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48234611 eV energy without entropy = -383.52495259 energy(sigma->0) = -383.49654827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4761037E-02 (-0.8364558E-02) number of electron 184.0000011 magnetization augmentation part 6.1501874 magnetization Broyden mixing: rms(total) = 0.65580E-01 rms(broyden)= 0.65393E-01 rms(prec ) = 0.79491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 2.2643 2.2643 1.1048 1.1048 0.7906 0.7906 0.5059 0.3576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20077.12931043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40980395 PAW double counting = 18979.61085588 -18835.24033486 entropy T*S EENTRO = 0.04186137 eigenvalues EBANDS = -2197.85069750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47758508 eV energy without entropy = -383.51944645 energy(sigma->0) = -383.49153887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1445794E-01 (-0.9425874E-02) number of electron 184.0000011 magnetization augmentation part 6.1526499 magnetization Broyden mixing: rms(total) = 0.45613E-01 rms(broyden)= 0.45343E-01 rms(prec ) = 0.55542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 2.7090 2.7090 1.0886 1.0886 0.9268 0.8896 0.8896 0.3370 0.3370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20096.86825046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71222845 PAW double counting = 18953.98628753 -18809.55674034 entropy T*S EENTRO = 0.04216324 eigenvalues EBANDS = -2178.45905209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46312714 eV energy without entropy = -383.50529038 energy(sigma->0) = -383.47718155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4686040E-02 (-0.1258864E-02) number of electron 184.0000011 magnetization augmentation part 6.1506645 magnetization Broyden mixing: rms(total) = 0.27450E-01 rms(broyden)= 0.27445E-01 rms(prec ) = 0.33982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 3.2756 2.5136 1.0316 1.0316 1.1133 1.0957 1.0957 0.6311 0.3591 0.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20112.45622222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94114007 PAW double counting = 18933.62517057 -18789.16565156 entropy T*S EENTRO = 0.04174162 eigenvalues EBANDS = -2163.12485610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45844110 eV energy without entropy = -383.50018272 energy(sigma->0) = -383.47235497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8977633E-02 (-0.8001291E-03) number of electron 184.0000011 magnetization augmentation part 6.1474860 magnetization Broyden mixing: rms(total) = 0.14324E-01 rms(broyden)= 0.14234E-01 rms(prec ) = 0.19141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 3.8153 2.4638 1.6048 0.9757 0.9757 1.1621 1.0574 0.9602 0.7830 0.3530 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20123.24524600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05842426 PAW double counting = 18916.82239276 -18772.35915191 entropy T*S EENTRO = 0.04225494 eigenvalues EBANDS = -2152.46632929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46741873 eV energy without entropy = -383.50967368 energy(sigma->0) = -383.48150371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1358047E-01 (-0.5620390E-03) number of electron 184.0000011 magnetization augmentation part 6.1463429 magnetization Broyden mixing: rms(total) = 0.25972E-01 rms(broyden)= 0.25921E-01 rms(prec ) = 0.29389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 4.0285 2.3441 2.3441 1.0926 1.0926 1.1399 1.1399 0.8614 0.8614 0.7811 0.3529 0.3529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20132.19933353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11639199 PAW double counting = 18901.64847033 -18757.18177556 entropy T*S EENTRO = 0.04303679 eigenvalues EBANDS = -2143.58802573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48099920 eV energy without entropy = -383.52403599 energy(sigma->0) = -383.49534480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8565969E-02 (-0.3482596E-03) number of electron 184.0000011 magnetization augmentation part 6.1472655 magnetization Broyden mixing: rms(total) = 0.92114E-02 rms(broyden)= 0.91321E-02 rms(prec ) = 0.10684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 4.6519 2.3947 2.3947 1.1248 1.1248 1.1003 1.0770 1.0770 0.8619 0.8619 0.6481 0.3530 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20136.17197296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12788566 PAW double counting = 18902.67638026 -18758.20893598 entropy T*S EENTRO = 0.04306585 eigenvalues EBANDS = -2139.63622452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48956517 eV energy without entropy = -383.53263102 energy(sigma->0) = -383.50392046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4645273E-02 (-0.6575973E-04) number of electron 184.0000011 magnetization augmentation part 6.1475379 magnetization Broyden mixing: rms(total) = 0.66701E-02 rms(broyden)= 0.66664E-02 rms(prec ) = 0.78955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 5.2953 2.6986 2.4692 1.1099 1.1099 1.1740 1.1152 1.1152 0.9674 0.9674 0.7421 0.7421 0.3530 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20138.33869210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13257171 PAW double counting = 18901.32796177 -18756.85822711 entropy T*S EENTRO = 0.04345182 eigenvalues EBANDS = -2137.48151305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49421045 eV energy without entropy = -383.53766227 energy(sigma->0) = -383.50869439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6232414E-02 (-0.4076722E-04) number of electron 184.0000011 magnetization augmentation part 6.1472527 magnetization Broyden mixing: rms(total) = 0.59406E-02 rms(broyden)= 0.59333E-02 rms(prec ) = 0.68626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4967 6.2333 2.8572 2.4040 1.2959 1.2959 1.2346 1.0549 1.0549 0.9668 0.9668 0.8647 0.8647 0.6500 0.3530 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20140.20641050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13390321 PAW double counting = 18905.00333513 -18760.53354026 entropy T*S EENTRO = 0.04417938 eigenvalues EBANDS = -2135.62214633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50044286 eV energy without entropy = -383.54462224 energy(sigma->0) = -383.51516932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.4538451E-02 (-0.3133821E-04) number of electron 184.0000011 magnetization augmentation part 6.1473338 magnetization Broyden mixing: rms(total) = 0.37088E-02 rms(broyden)= 0.36934E-02 rms(prec ) = 0.46305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 6.3851 2.9502 2.3980 1.3118 1.3118 1.2502 1.0602 1.0602 1.0026 1.0026 0.8142 0.8142 0.3530 0.3530 0.6083 0.6083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20141.28031743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12980261 PAW double counting = 18906.79802388 -18762.32685588 entropy T*S EENTRO = 0.04502501 eigenvalues EBANDS = -2134.55089603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50498131 eV energy without entropy = -383.55000632 energy(sigma->0) = -383.51998965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1895963E-02 (-0.1390288E-04) number of electron 184.0000011 magnetization augmentation part 6.1473011 magnetization Broyden mixing: rms(total) = 0.29373E-02 rms(broyden)= 0.29307E-02 rms(prec ) = 0.37349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 6.3889 2.9569 2.3949 1.3112 1.3112 1.2750 1.0588 1.0588 0.9991 0.9991 0.8197 0.8197 0.6506 0.6506 0.3530 0.3530 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20141.46418888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12629449 PAW double counting = 18907.83982672 -18763.36870087 entropy T*S EENTRO = 0.04569417 eigenvalues EBANDS = -2134.36603940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50687727 eV energy without entropy = -383.55257144 energy(sigma->0) = -383.52210866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.6101537E-04 (-0.1820206E-05) number of electron 184.0000011 magnetization augmentation part 6.1473369 magnetization Broyden mixing: rms(total) = 0.30951E-02 rms(broyden)= 0.30948E-02 rms(prec ) = 0.38393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 6.3800 2.9535 2.3920 1.2960 1.2960 1.2848 1.0606 1.0606 1.0123 1.0123 0.8131 0.8131 0.6649 0.6649 0.3530 0.3530 0.4080 0.1284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20141.46228631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12632669 PAW double counting = 18907.80762855 -18763.33649930 entropy T*S EENTRO = 0.04561935 eigenvalues EBANDS = -2134.36784175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50681626 eV energy without entropy = -383.55243561 energy(sigma->0) = -383.52202271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) : 0.3258562E-04 (-0.1211905E-06) number of electron 184.0000011 magnetization augmentation part 6.1473386 magnetization Broyden mixing: rms(total) = 0.31047E-02 rms(broyden)= 0.31047E-02 rms(prec ) = 0.38614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 6.5550 2.9450 1.9107 2.4311 1.4330 1.4330 1.1286 1.0696 1.0696 0.9720 0.9720 0.8586 0.8586 0.7926 0.7926 0.6201 0.3530 0.3530 0.4455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20141.46181010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12646576 PAW double counting = 18907.78287258 -18763.31175066 entropy T*S EENTRO = 0.04556583 eigenvalues EBANDS = -2134.36836359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50678367 eV energy without entropy = -383.55234950 energy(sigma->0) = -383.52197228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1000858E-03 (-0.1129212E-04) number of electron 184.0000011 magnetization augmentation part 6.1472701 magnetization Broyden mixing: rms(total) = 0.27726E-02 rms(broyden)= 0.27677E-02 rms(prec ) = 0.34027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 6.7520 2.7607 3.0848 2.3753 1.4452 1.4452 1.3267 1.0920 1.0920 0.9955 0.9955 0.7951 0.7951 0.8131 0.8131 0.7680 0.7141 0.3530 0.3530 0.3921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20141.62529802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12894305 PAW double counting = 18908.40753387 -18763.93665463 entropy T*S EENTRO = 0.04450738 eigenvalues EBANDS = -2134.20615191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50688376 eV energy without entropy = -383.55139114 energy(sigma->0) = -383.52171955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1529016E-02 (-0.2295481E-04) number of electron 184.0000011 magnetization augmentation part 6.1472925 magnetization Broyden mixing: rms(total) = 0.31165E-02 rms(broyden)= 0.31107E-02 rms(prec ) = 0.34522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 6.8199 3.1984 3.1370 2.3591 1.4414 1.4414 1.3053 1.0809 1.0809 0.9216 0.9216 1.0048 1.0048 0.7803 0.7803 0.7979 0.7979 0.6452 0.3530 0.3530 0.4101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20141.77549782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12546926 PAW double counting = 18909.22758156 -18764.75657605 entropy T*S EENTRO = 0.04334328 eigenvalues EBANDS = -2134.05296952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50841277 eV energy without entropy = -383.55175606 energy(sigma->0) = -383.52286054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8510745E-03 (-0.1356220E-04) number of electron 184.0000011 magnetization augmentation part 6.1472120 magnetization Broyden mixing: rms(total) = 0.38760E-02 rms(broyden)= 0.38730E-02 rms(prec ) = 0.41089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 6.8658 3.5904 3.1202 2.3071 1.5785 1.5785 1.1644 1.1644 1.1660 0.9927 0.9927 1.0131 1.0131 0.7975 0.7975 0.7298 0.7298 0.7193 0.7193 0.3530 0.3530 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20141.84044973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12405043 PAW double counting = 18909.24927735 -18764.77833644 entropy T*S EENTRO = 0.04267621 eigenvalues EBANDS = -2133.98671818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50926385 eV energy without entropy = -383.55194006 energy(sigma->0) = -383.52348925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6799680E-03 (-0.5051962E-05) number of electron 184.0000011 magnetization augmentation part 6.1471972 magnetization Broyden mixing: rms(total) = 0.44667E-02 rms(broyden)= 0.44647E-02 rms(prec ) = 0.46266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5545 7.1880 4.4024 3.3234 2.0089 2.0089 1.8304 1.8304 1.2547 1.2547 1.1294 1.1294 1.0015 1.0015 0.7444 0.7444 0.7974 0.7974 0.7597 0.7597 0.6731 0.3530 0.3530 0.4070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20141.90439019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12301821 PAW double counting = 18908.35861882 -18763.88748757 entropy T*S EENTRO = 0.04189547 eigenvalues EBANDS = -2133.92183507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50994382 eV energy without entropy = -383.55183929 energy(sigma->0) = -383.52390897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.1770332E-02 (-0.3765143E-04) number of electron 184.0000011 magnetization augmentation part 6.1472354 magnetization Broyden mixing: rms(total) = 0.51940E-02 rms(broyden)= 0.51892E-02 rms(prec ) = 0.52940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5485 7.2926 4.7497 3.3884 2.0772 2.0772 2.0677 1.8567 1.2107 1.2107 1.1359 1.1359 1.0163 1.0163 0.7213 0.7213 0.8334 0.8334 0.3530 0.3530 0.6989 0.6989 0.6544 0.6544 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20142.08658208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12010667 PAW double counting = 18907.95676420 -18763.48558717 entropy T*S EENTRO = 0.04020847 eigenvalues EBANDS = -2133.73686076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51171415 eV energy without entropy = -383.55192262 energy(sigma->0) = -383.52511697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3778867E-03 (-0.3939455E-04) number of electron 184.0000011 magnetization augmentation part 6.1471301 magnetization Broyden mixing: rms(total) = 0.61918E-02 rms(broyden)= 0.61906E-02 rms(prec ) = 0.63709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 7.2892 4.7757 3.3836 2.0911 2.0911 2.0631 1.8520 1.2136 1.2136 1.1342 1.1342 1.0158 1.0158 0.7190 0.7190 0.8334 0.8334 0.3530 0.3530 0.6992 0.6992 0.6426 0.6426 0.4080 0.0395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20142.13851920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12007295 PAW double counting = 18907.85033442 -18763.37928920 entropy T*S EENTRO = 0.03946750 eigenvalues EBANDS = -2133.68439502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51209204 eV energy without entropy = -383.55155954 energy(sigma->0) = -383.52524787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2551293E-04 (-0.8106012E-05) number of electron 184.0000011 magnetization augmentation part 6.1471326 magnetization Broyden mixing: rms(total) = 0.71988E-02 rms(broyden)= 0.71986E-02 rms(prec ) = 0.73629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 7.3605 4.5646 3.5115 2.1888 2.1888 1.8773 1.8773 1.1579 1.1579 1.1071 1.1071 1.0256 1.0256 0.4269 0.8453 0.8453 0.6644 0.6644 0.7612 0.6771 0.6771 0.3530 0.3530 0.5019 0.5019 0.4056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20142.13553932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11996943 PAW double counting = 18907.97271939 -18763.50166506 entropy T*S EENTRO = 0.03964356 eigenvalues EBANDS = -2133.68743103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51206652 eV energy without entropy = -383.55171008 energy(sigma->0) = -383.52528104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1105676E-04 (-0.5393345E-05) number of electron 184.0000011 magnetization augmentation part 6.1471141 magnetization Broyden mixing: rms(total) = 0.65545E-02 rms(broyden)= 0.65543E-02 rms(prec ) = 0.67073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 7.3984 4.1152 3.5509 2.2312 2.2312 1.8672 1.8672 1.1627 1.1479 1.1479 1.1108 1.1108 1.0149 1.0149 0.7680 0.7680 0.8352 0.8352 0.7816 0.6990 0.6990 0.6628 0.3530 0.3530 0.5095 0.5095 0.4069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20142.13381305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11947552 PAW double counting = 18908.39770380 -18763.92659068 entropy T*S EENTRO = 0.04008208 eigenvalues EBANDS = -2133.68917176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51207758 eV energy without entropy = -383.55215966 energy(sigma->0) = -383.52543827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2969725E-03 (-0.1870817E-04) number of electron 184.0000011 magnetization augmentation part 6.1471876 magnetization Broyden mixing: rms(total) = 0.46917E-02 rms(broyden)= 0.46909E-02 rms(prec ) = 0.48323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 7.5065 3.4723 3.8750 1.9589 2.3452 2.3452 1.7609 1.7609 1.2898 1.2898 1.0942 1.0942 1.0256 0.9296 0.9296 0.9313 0.9313 0.8401 0.8401 0.7029 0.7029 0.6463 0.6463 0.3530 0.3530 0.5303 0.5303 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20142.12954041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11805609 PAW double counting = 18908.48333279 -18764.01200929 entropy T*S EENTRO = 0.04088960 eigenvalues EBANDS = -2133.69333985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51237455 eV energy without entropy = -383.55326415 energy(sigma->0) = -383.52600442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5703967E-03 (-0.1807722E-04) number of electron 184.0000011 magnetization augmentation part 6.1472822 magnetization Broyden mixing: rms(total) = 0.28649E-02 rms(broyden)= 0.28614E-02 rms(prec ) = 0.30001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 7.8521 4.3939 2.8441 2.8441 2.5229 2.5229 1.8466 1.8466 1.4272 1.4272 1.1955 1.0216 1.0216 0.9676 0.9676 0.9525 0.9525 0.8169 0.8169 0.7445 0.7445 0.6954 0.6954 0.6402 0.3530 0.3530 0.5275 0.5275 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20142.16629363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11680879 PAW double counting = 18909.61438023 -18765.14313091 entropy T*S EENTRO = 0.04183318 eigenvalues EBANDS = -2133.65677912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51294495 eV energy without entropy = -383.55477813 energy(sigma->0) = -383.52688934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.4974814E-03 (-0.4880246E-04) number of electron 184.0000011 magnetization augmentation part 6.1471475 magnetization Broyden mixing: rms(total) = 0.39307E-02 rms(broyden)= 0.39146E-02 rms(prec ) = 0.41002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 8.0622 4.7107 2.9209 2.9209 2.5542 2.5542 1.6734 1.6734 1.4158 1.4158 1.2082 1.0315 1.0315 1.0732 1.0732 0.8658 0.8658 0.8039 0.8039 0.7950 0.7950 0.7106 0.7106 0.5288 0.5288 0.6631 0.3530 0.3530 0.5735 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20142.20545252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11593737 PAW double counting = 18910.49039695 -18766.01907839 entropy T*S EENTRO = 0.04425683 eigenvalues EBANDS = -2133.61973919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51344243 eV energy without entropy = -383.55769926 energy(sigma->0) = -383.52819471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8170791E-04 (-0.4164762E-04) number of electron 184.0000011 magnetization augmentation part 6.1471731 magnetization Broyden mixing: rms(total) = 0.54173E-02 rms(broyden)= 0.54131E-02 rms(prec ) = 0.56065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 8.0595 4.7073 2.9328 2.9328 2.5552 2.5552 1.6683 1.6683 1.4049 1.4049 1.2034 1.0317 1.0317 1.0843 1.0843 0.8708 0.8708 0.8085 0.8085 0.7903 0.7903 0.7042 0.7042 0.5289 0.5289 0.6614 0.3530 0.3530 0.5832 0.4066 0.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20142.21941360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11608019 PAW double counting = 18910.44162168 -18765.97029862 entropy T*S EENTRO = 0.04516530 eigenvalues EBANDS = -2133.60691561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51352414 eV energy without entropy = -383.55868944 energy(sigma->0) = -383.52857924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6245980E-05 (-0.4444386E-05) number of electron 184.0000011 magnetization augmentation part 6.1471731 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.43853092 -Hartree energ DENC = -20142.22041103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11607958 PAW double counting = 18910.43491786 -18765.96359736 entropy T*S EENTRO = 0.04507179 eigenvalues EBANDS = -2133.60582774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51353038 eV energy without entropy = -383.55860217 energy(sigma->0) = -383.52855431 -------------------------------------------------------------------------------------------------------- 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 -57.5741 2 -57.4103 3 -57.9665 4 -57.6680 5 -57.5835 6 -58.0336 7 -93.0581 8 -93.5124 9 -93.0419 10 -92.7632 11 -92.7524 12 -93.2010 13 -93.5878 14 -93.1526 15 -92.8233 16 -92.8545 17 -79.3652 18 -79.6997 19 -80.4324 20 -80.2423 21 -79.5127 22 -79.8228 23 -80.5033 24 -80.3141 25 -71.9535 26 -72.1980 27 -72.2359 28 -71.9435 29 -72.3151 30 -72.3002 31 -41.6969 32 -41.6066 33 -43.4174 34 -41.2074 35 -41.1669 36 -41.2670 37 -41.7681 38 -41.7999 39 -41.7347 40 -44.7398 41 -44.6270 42 -39.7603 43 -39.7225 44 -39.6732 45 -39.7488 46 -39.6955 47 -39.7913 48 -42.9139 49 -42.8923 50 -42.8575 51 -43.0074 52 -41.7763 53 -41.6892 54 -43.5636 55 -41.3824 56 -41.3139 57 -41.4547 58 -41.8239 59 -41.8667 60 -41.8022 61 -44.8294 62 -44.7846 63 -39.9181 64 -39.8710 65 -39.8618 66 -39.8213 67 -39.7665 68 -39.8473 69 -43.0189 70 -43.0554 71 -43.0458 72 -43.0080 E-fermi : -5.1643 XC(G=0): -1.0641 alpha+bet 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5050.38530 3575.35513 5159.68540 601.92512 -444.60590 1357.03620 Hartree 7052.95431 5701.84335 7387.42725 500.90417 -374.38341 1316.61603 E(xc) -723.80636 -723.98331 -723.82363 0.28081 -0.29698 -0.11742 Local -14096.39144-11265.36380-14513.70539 -1094.93698 797.52057 -2675.98520 n-local -65.33102 -63.17081 -64.59662 0.14584 -0.23562 -1.46675 augment 11.01759 10.18725 10.06010 -0.33674 1.46347 -0.01221 Kinetic 2746.89978 2740.95929 2721.09854 -7.95344 20.61025 4.20893 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.5090875 -11.4101511 -11.0916086 0.0287921 0.0723730 0.2795810 in kB -2.0488443 -2.0312317 -1.9745249 0.0051256 0.0128838 0.0497709 external PRESSURE = -2.0182003 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.603E+02 0.462E+02 -.573E+01 0.407E+01 -.149E+01 0.116E-01 -.759E-02 0.543E-03 -.689E+02 0.117E+02 0.656E+02 0.742E+02 -.102E+02 -.706E+02 -.515E+01 -.149E+01 0.492E+01 -.371E-02 -.149E-02 0.177E-02 -.333E+02 0.836E+02 -.319E+02 0.351E+02 -.890E+02 0.360E+02 -.185E+01 0.548E+01 -.417E+01 -.170E-02 0.224E-02 -.469E-02 ----------------------------------------------------------------------------------------------- 0.410E+02 -.598E+02 -.321E+02 0.924E-13 0.711E-13 0.441E-12 -.409E+02 0.598E+02 0.324E+02 -.119E-01 0.527E-01 -.330E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08581 10.58297 4.57380 -0.020846 -0.000842 -0.011864 7.62616 7.96587 3.85587 -0.008363 -0.023576 -0.002712 3.72187 9.16238 3.10590 -0.017063 0.003983 -0.004197 19.73246 12.75075 7.60776 0.022751 0.034093 -0.003118 16.83042 11.57546 7.63505 0.031976 -0.003693 0.003785 18.22796 15.48595 7.58971 0.012399 0.006995 -0.000785 7.69499 9.82850 3.94753 0.040817 0.005875 0.002393 4.67797 10.75085 3.36684 0.038854 -0.043230 0.038716 10.44369 10.82675 5.09581 -0.008445 -0.040165 0.032942 13.12057 9.53400 5.11648 0.012106 0.011686 0.013776 10.87399 8.48434 6.96283 -0.038442 0.010449 0.000602 18.55009 11.46271 6.90332 -0.033717 0.002437 -0.029331 19.66418 14.48286 6.92525 -0.065834 -0.055789 -0.022063 19.46195 8.41335 6.84770 -0.054883 -0.021988 -0.036631 17.50282 6.39179 5.77826 0.079733 -0.029574 -0.072174 17.35538 7.27946 8.70314 -0.112126 -0.032579 -0.150538 8.06427 10.46717 2.46722 -0.010518 0.011923 0.007544 8.90548 10.23524 4.99909 -0.011888 0.003127 -0.000906 5.40019 11.26462 1.94659 -0.025580 0.059332 -0.065077 3.62707 11.97047 3.79817 -0.265905 -0.034397 0.090818 18.47688 11.61881 5.25701 -0.014174 -0.009684 0.028398 19.15668 9.97320 7.27091 -0.007615 -0.014549 0.020391 19.57378 14.24617 5.26880 -0.039441 -0.006809 0.038020 21.07769 15.33243 7.16307 0.024454 -0.096373 -0.073259 11.49030 9.57715 5.73151 -0.036767 -0.001626 -0.005766 9.98551 9.22953 8.24180 0.121667 0.019123 0.052239 13.79546 11.12073 5.21567 0.112920 -0.029279 -0.356929 18.09600 7.37053 7.10787 0.034888 0.040641 0.068347 18.39986 7.66663 10.01163 0.111538 0.159787 0.092637 18.54442 5.13296 5.20947 -0.138962 -0.055098 0.168353 5.73211 10.02371 5.45676 0.009516 -0.019526 0.007585 6.32103 11.60210 4.92770 0.018197 0.019311 -0.005652 7.30603 10.90022 2.02173 0.004586 -0.022362 -0.009258 7.46717 7.50647 4.84307 0.002375 0.009070 -0.000774 8.57584 7.58034 3.45519 0.005683 -0.011114 0.001131 6.82244 7.62814 3.18378 -0.002843 -0.003278 0.001848 2.92947 9.29611 2.35341 -0.010919 -0.006175 -0.000971 3.24912 8.81565 4.03851 0.001844 0.001562 -0.003286 4.38277 8.35681 2.75250 0.008492 0.001828 0.002680 4.84339 11.73991 1.30751 0.040410 -0.037959 0.048941 2.76652 11.70890 4.17284 0.215212 0.077968 -0.097121 10.94443 11.23613 3.75600 0.019146 0.006519 -0.028916 10.39140 12.00040 6.01405 -0.005771 0.011983 0.009398 13.83132 8.47199 5.89493 0.003427 0.002529 0.007575 13.17515 9.19365 3.66491 0.009540 -0.000830 -0.035831 9.93405 7.50262 6.34807 0.007204 0.000811 0.004573 12.05675 7.79758 7.55028 0.009648 -0.004291 0.014774 9.03768 9.54965 8.06646 -0.087694 0.019313 -0.016705 10.45396 9.85399 8.89782 -0.028806 -0.052579 -0.051544 14.47377 11.42559 4.51410 -0.130078 -0.070987 0.137818 13.97019 11.57126 6.10487 0.035672 0.085433 0.211799 19.62050 12.78352 8.70525 0.007375 0.005340 -0.002623 20.75472 12.38068 7.40870 -0.009039 -0.016745 0.018732 18.85154 12.45921 4.92128 0.017318 0.022248 -0.008978 16.82348 11.38853 8.71939 0.021595 0.003292 0.003948 16.17391 10.82836 7.16295 0.016331 -0.004766 -0.011730 16.39020 12.56911 7.45919 0.001306 0.009264 -0.003328 18.20128 16.49762 7.15731 -0.001278 0.003949 -0.019807 18.30400 15.59296 8.68326 -0.005418 0.006742 0.019422 17.26164 15.00495 7.37747 0.009448 -0.012258 -0.021672 19.79591 14.99862 4.69890 0.011417 0.021279 -0.026869 21.08858 16.01073 7.85147 0.000215 0.090672 0.098072 19.80818 8.31215 5.39691 0.008649 0.013389 0.001591 20.63343 7.99433 7.66933 0.001001 0.005913 0.019013 16.24781 5.76109 6.27354 -0.025366 -0.008940 0.013250 17.26157 7.24906 4.58309 -0.000467 0.010355 0.022133 16.21981 8.24539 8.80200 0.013248 -0.011007 0.009627 16.86187 5.88083 8.87146 0.020500 0.011532 0.019218 18.59605 8.64602 10.21906 -0.032197 -0.115979 -0.009372 19.21773 7.09534 10.21046 0.002575 -0.011308 0.006024 19.27112 5.34456 4.53537 0.107294 0.029303 -0.096541 18.81857 4.35814 5.81219 -0.022882 0.070301 -0.051785 ----------------------------------------------------------------------------------- total drift: 0.022885 -0.025903 -0.018782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5135303840 eV energy without entropy= -383.5586021708 energy(sigma->0) = -383.52855431 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.491 0.013 2.176 5 0.672 1.503 0.017 2.193 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.673 0.960 0.319 1.951 9 0.677 0.961 0.266 1.904 10 0.678 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.665 0.958 0.333 1.956 13 0.672 0.958 0.318 1.948 14 0.673 0.965 0.274 1.912 15 0.678 0.980 0.236 1.894 16 0.680 0.980 0.237 1.897 17 1.244 2.949 0.010 4.203 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.204 20 1.245 2.941 0.010 4.196 21 1.244 2.949 0.010 4.203 22 1.234 2.976 0.005 4.215 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.011 4.202 25 0.974 2.194 0.006 3.174 26 0.964 2.233 0.014 3.211 27 0.963 2.236 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.237 0.014 3.214 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.153 0.006 0.000 0.159 42 0.152 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 0.152 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 0.166 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 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 0.161 62 0.156 0.006 0.000 0.162 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 0.152 69 0.160 0.004 0.000 0.164 70 0.161 0.004 0.000 0.165 71 0.162 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.76 3.03 91.89 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): 743.282 User time (sec): 653.392 System time (sec): 89.890 Elapsed time (sec): 743.324 Maximum memory used (kb): 1291984. Average memory used (kb): N/A Minor page faults: 454528 Major page faults: 0 Voluntary context switches: 11689