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 01:35:22 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 0.202 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 36 1.10 35 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 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 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- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 51 1.02 50 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- 71 1.02 72 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 0.425 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 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 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 0.495- 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 0.476- 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 0.522- 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 0.306- 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 0.304- 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) 0.202491890 0.529210260 0.305648130 0.254479300 0.399030990 0.256822690 0.124267790 0.457971190 0.206921680 0.657676850 0.636651980 0.507010670 0.561074520 0.578925330 0.508204810 0.607744930 0.773758820 0.506893960 0.256417310 0.492202690 0.263848850 0.155811710 0.537664430 0.224639340 0.347912070 0.541411120 0.339868900 0.437101110 0.476917650 0.340709330 0.362287250 0.424287950 0.464288130 0.618186160 0.572819380 0.459123840 0.655318240 0.723283640 0.462130440 0.648524180 0.420204060 0.455527500 0.583598720 0.318796710 0.385113760 0.578504760 0.364664090 0.580067420 0.269028740 0.525324130 0.166051100 0.296450650 0.512394970 0.334737690 0.180323000 0.563440600 0.130348750 0.120487520 0.598802960 0.251647690 0.615956720 0.581060720 0.349460990 0.637940460 0.498074240 0.483448940 0.651127580 0.712500220 0.351655040 0.702891190 0.764706480 0.477803540 0.382673360 0.478523990 0.381539400 0.333133390 0.462071150 0.549710790 0.459077290 0.556625480 0.346902970 0.603166510 0.368007040 0.473619140 0.613687590 0.383427750 0.667081690 0.618640270 0.256104070 0.347814640 0.190895790 0.500571240 0.364108200 0.210361740 0.580033240 0.329805530 0.243510520 0.545430870 0.135267680 0.249323130 0.376018190 0.322638390 0.286192830 0.379969080 0.230073940 0.227703130 0.381922040 0.212153030 0.097752010 0.464170940 0.156864620 0.108734230 0.440231570 0.269114010 0.146675480 0.418161930 0.183309240 0.161824590 0.586600440 0.087204810 0.092092890 0.586449330 0.277673200 0.364292570 0.561381220 0.250051290 0.346769910 0.600218790 0.400924830 0.461080230 0.424504190 0.393243450 0.439189540 0.459612290 0.243937880 0.330794510 0.375139580 0.424055180 0.401740190 0.390029980 0.503610680 0.301515770 0.478572280 0.538796230 0.349116800 0.492491460 0.593711380 0.481923660 0.571596280 0.300913770 0.464936140 0.578833740 0.406791910 0.653569280 0.638186510 0.580097350 0.691750130 0.617902160 0.494565610 0.628221460 0.623445230 0.327611130 0.561210770 0.568994140 0.580349080 0.538997970 0.541992600 0.476409120 0.546637520 0.628875000 0.497331800 0.606984180 0.824182010 0.477487210 0.609798700 0.779268410 0.579845780 0.575677590 0.749592350 0.491705970 0.659075940 0.749937680 0.313711410 0.703287760 0.799707000 0.522463320 0.660046690 0.415116440 0.358759090 0.687707200 0.399777030 0.510333020 0.541835240 0.286801060 0.417955080 0.575448040 0.361635330 0.305512110 0.541283130 0.414038380 0.586309060 0.561310880 0.295210700 0.591793680 0.620280830 0.432034670 0.681967700 0.640729130 0.354352800 0.680178600 0.643244080 0.267155450 0.303517060 0.628174620 0.218295230 0.389013910 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) 0.20249189 0.52921026 0.30564813 0.25447930 0.39903099 0.25682269 0.12426779 0.45797119 0.20692168 0.65767685 0.63665198 0.50701067 0.56107452 0.57892533 0.50820481 0.60774493 0.77375882 0.50689396 0.25641731 0.49220269 0.26384885 0.15581171 0.53766443 0.22463934 0.34791207 0.54141112 0.33986890 0.43710111 0.47691765 0.34070933 0.36228725 0.42428795 0.46428813 0.61818616 0.57281938 0.45912384 0.65531824 0.72328364 0.46213044 0.64852418 0.42020406 0.45552750 0.58359872 0.31879671 0.38511376 0.57850476 0.36466409 0.58006742 0.26902874 0.52532413 0.16605110 0.29645065 0.51239497 0.33473769 0.18032300 0.56344060 0.13034875 0.12048752 0.59880296 0.25164769 0.61595672 0.58106072 0.34946099 0.63794046 0.49807424 0.48344894 0.65112758 0.71250022 0.35165504 0.70289119 0.76470648 0.47780354 0.38267336 0.47852399 0.38153940 0.33313339 0.46207115 0.54971079 0.45907729 0.55662548 0.34690297 0.60316651 0.36800704 0.47361914 0.61368759 0.38342775 0.66708169 0.61864027 0.25610407 0.34781464 0.19089579 0.50057124 0.36410820 0.21036174 0.58003324 0.32980553 0.24351052 0.54543087 0.13526768 0.24932313 0.37601819 0.32263839 0.28619283 0.37996908 0.23007394 0.22770313 0.38192204 0.21215303 0.09775201 0.46417094 0.15686462 0.10873423 0.44023157 0.26911401 0.14667548 0.41816193 0.18330924 0.16182459 0.58660044 0.08720481 0.09209289 0.58644933 0.27767320 0.36429257 0.56138122 0.25005129 0.34676991 0.60021879 0.40092483 0.46108023 0.42450419 0.39324345 0.43918954 0.45961229 0.24393788 0.33079451 0.37513958 0.42405518 0.40174019 0.39002998 0.50361068 0.30151577 0.47857228 0.53879623 0.34911680 0.49249146 0.59371138 0.48192366 0.57159628 0.30091377 0.46493614 0.57883374 0.40679191 0.65356928 0.63818651 0.58009735 0.69175013 0.61790216 0.49456561 0.62822146 0.62344523 0.32761113 0.56121077 0.56899414 0.58034908 0.53899797 0.54199260 0.47640912 0.54663752 0.62887500 0.49733180 0.60698418 0.82418201 0.47748721 0.60979870 0.77926841 0.57984578 0.57567759 0.74959235 0.49170597 0.65907594 0.74993768 0.31371141 0.70328776 0.79970700 0.52246332 0.66004669 0.41511644 0.35875909 0.68770720 0.39977703 0.51033302 0.54183524 0.28680106 0.41795508 0.57544804 0.36163533 0.30551211 0.54128313 0.41403838 0.58630906 0.56131088 0.29521070 0.59179368 0.62028083 0.43203467 0.68196770 0.64072913 0.35435280 0.68017860 0.64324408 0.26715545 0.30351706 0.62817462 0.21829523 0.38901391 position of ions in cartesian coordinates (Angst): 6.07475670 10.58420520 4.58472195 7.63437900 7.98061980 3.85234035 3.72803370 9.15942380 3.10382520 19.73030550 12.73303960 7.60516005 16.83223560 11.57850660 7.62307215 18.23234790 15.47517640 7.60340940 7.69251930 9.84405380 3.95773275 4.67435130 10.75328860 3.36959010 10.43736210 10.82822240 5.09803350 13.11303330 9.53835300 5.11063995 10.86861750 8.48575900 6.96432195 18.54558480 11.45638760 6.88685760 19.65954720 14.46567280 6.93195660 19.45572540 8.40408120 6.83291250 17.50796160 6.37593420 5.77670640 17.35514280 7.29328180 8.70101130 8.07086220 10.50648260 2.49076650 8.89351950 10.24789940 5.02106535 5.40969000 11.26881200 1.95523125 3.61462560 11.97605920 3.77471535 18.47870160 11.62121440 5.24191485 19.13821380 9.96148480 7.25173410 19.53382740 14.25000440 5.27482560 21.08673570 15.29412960 7.16705310 11.48020080 9.57047980 5.72309100 9.99400170 9.24142300 8.24566185 13.77231870 11.13250960 5.20354455 18.09499530 7.36014080 7.10428710 18.41062770 7.66855500 10.00622535 18.55920810 5.12208140 5.21721960 5.72687370 10.01142480 5.46162300 6.31085220 11.60066480 4.94708295 7.30531560 10.90861740 2.02901520 7.47969390 7.52036380 4.83957585 8.58578490 7.59938160 3.45110910 6.83109390 7.63844080 3.18229545 2.93256030 9.28341880 2.35296930 3.26202690 8.80463140 4.03671015 4.40026440 8.36323860 2.74963860 4.85473770 11.73200880 1.30807215 2.76278670 11.72898660 4.16509800 10.92877710 11.22762440 3.75076935 10.40309730 12.00437580 6.01387245 13.83240690 8.49008380 5.89865175 13.17568620 9.19224580 3.65906820 9.92383530 7.50279160 6.36082770 12.05220570 7.80059960 7.55416020 9.04547310 9.57144560 8.08194345 10.47350400 9.84982920 8.90567070 14.45770980 11.43192560 4.51370655 13.94808420 11.57667480 6.10187865 19.60707840 12.76373020 8.70146025 20.75250390 12.35804320 7.41848415 18.84664380 12.46890460 4.91416695 16.83632310 11.37988280 8.70523620 16.16993910 10.83985200 7.14613680 16.39912560 12.57750000 7.45997700 18.20952540 16.48364020 7.16230815 18.29396100 15.58536820 8.69768670 17.27032770 14.99184700 7.37558955 19.77227820 14.99875360 4.70567115 21.09863280 15.99414000 7.83694980 19.80140070 8.30232880 5.38138635 20.63121600 7.99554060 7.65499530 16.25505720 5.73602120 6.26932620 17.26344120 7.23270660 4.58268165 16.23849390 8.28076760 8.79463590 16.83932640 5.90421400 8.87690520 18.60842490 8.64069340 10.22951550 19.22187390 7.08705600 10.20267900 19.29732240 5.34310900 4.55275590 18.84523860 4.36590460 5.83520865 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2377 Maximum index for augmentation-charges 1420 (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) : 0.1447295E+04 (-0.4419415E+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 = 13801.52738955 -Hartree energ DENC = -19320.09394283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72903122 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02398997 eigenvalues EBANDS = -1103.74145121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.29496889 eV energy without entropy = 1447.27097892 energy(sigma->0) = 1447.28697223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223117E+04 (-0.1145953E+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 = 13801.52738955 -Hartree energ DENC = -19320.09394283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72903122 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03580571 eigenvalues EBANDS = -2326.87064002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.17759581 eV energy without entropy = 224.14179010 energy(sigma->0) = 224.16566057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872720E+03 (-0.5838373E+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 = 13801.52738955 -Hartree energ DENC = -19320.09394283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72903122 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03465027 eigenvalues EBANDS = -2914.14152764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09444724 eV energy without entropy = -363.12909751 energy(sigma->0) = -363.10599733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043107E+02 (-0.7015522E+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 = 13801.52738955 -Hartree energ DENC = -19320.09394283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72903122 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03916334 eigenvalues EBANDS = -2984.57711371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52552025 eV energy without entropy = -433.56468358 energy(sigma->0) = -433.53857469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572147E+01 (-0.1569651E+01) number of electron 184.0000060 magnetization augmentation part 8.2867691 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44215E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -19320.09394283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72903122 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939551 eigenvalues EBANDS = -2986.14949275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09766711 eV energy without entropy = -435.13706262 energy(sigma->0) = -435.11079895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599434E+02 (-0.1480832E+02) number of electron 184.0000044 magnetization augmentation part 6.3927501 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -19748.96658283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04613601 PAW double counting = 10122.27415548 -9976.78374843 entropy T*S EENTRO = 0.04793939 eigenvalues EBANDS = -2531.49032298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10332821 eV energy without entropy = -389.15126760 energy(sigma->0) = -389.11930801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475103E+01 (-0.1348487E+01) number of electron 184.0000041 magnetization augmentation part 6.1000297 magnetization Broyden mixing: rms(total) = 0.10402E+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= 1.2884 1.2884 1.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -19891.81727045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26874703 PAW double counting = 15017.03217860 -14872.26275603 entropy T*S EENTRO = 0.02858205 eigenvalues EBANDS = -2392.64680131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62822497 eV energy without entropy = -385.65680702 energy(sigma->0) = -385.63775232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477467E+01 (-0.2093473E+00) number of electron 184.0000042 magnetization augmentation part 6.1968597 magnetization Broyden mixing: rms(total) = 0.43210E+00 rms(broyden)= 0.43203E+00 rms(prec ) = 0.45168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 2.2749 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -19964.96550712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25921870 PAW double counting = 17234.05016414 -17089.49065723 entropy T*S EENTRO = 0.04081582 eigenvalues EBANDS = -2321.81388726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15075779 eV energy without entropy = -384.19157361 energy(sigma->0) = -384.16436306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5437263E+00 (-0.1667702E+00) number of electron 184.0000043 magnetization augmentation part 6.1678315 magnetization Broyden mixing: rms(total) = 0.13756E+00 rms(broyden)= 0.13740E+00 rms(prec ) = 0.15642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 2.2896 1.0832 0.9273 0.9273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20047.87877430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47091977 PAW double counting = 18919.81233902 -18775.56248798 entropy T*S EENTRO = 0.02556216 eigenvalues EBANDS = -2242.24368531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60703150 eV energy without entropy = -383.63259366 energy(sigma->0) = -383.61555222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6301199E-01 (-0.3688354E-01) number of electron 184.0000042 magnetization augmentation part 6.1601833 magnetization Broyden mixing: rms(total) = 0.10420E+00 rms(broyden)= 0.10401E+00 rms(prec ) = 0.12098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 2.3094 1.0968 1.0222 0.7578 0.7578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20063.97942288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88380488 PAW double counting = 18977.18371887 -18832.90252514 entropy T*S EENTRO = 0.03167441 eigenvalues EBANDS = -2226.53036479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54401952 eV energy without entropy = -383.57569392 energy(sigma->0) = -383.55457765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2936285E-01 (-0.2002599E-01) number of electron 184.0000042 magnetization augmentation part 6.1556327 magnetization Broyden mixing: rms(total) = 0.95909E-01 rms(broyden)= 0.95725E-01 rms(prec ) = 0.11338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 2.2489 1.3244 1.0982 1.0982 0.9145 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20073.08718866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09425979 PAW double counting = 19002.16940382 -18857.86426231 entropy T*S EENTRO = 0.04155638 eigenvalues EBANDS = -2217.63752084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51465667 eV energy without entropy = -383.55621305 energy(sigma->0) = -383.52850880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2084582E-01 (-0.2445587E-01) number of electron 184.0000042 magnetization augmentation part 6.1591516 magnetization Broyden mixing: rms(total) = 0.88578E-01 rms(broyden)= 0.88315E-01 rms(prec ) = 0.10192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 2.0631 1.8877 1.0629 1.0629 0.7501 0.7501 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20087.89539553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32247697 PAW double counting = 18984.97013098 -18840.60668008 entropy T*S EENTRO = 0.04443722 eigenvalues EBANDS = -2203.09787556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49381085 eV energy without entropy = -383.53824808 energy(sigma->0) = -383.50862326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1479098E-01 (-0.1745899E-01) number of electron 184.0000042 magnetization augmentation part 6.1542888 magnetization Broyden mixing: rms(total) = 0.74508E-01 rms(broyden)= 0.74228E-01 rms(prec ) = 0.87472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 2.1350 2.1350 1.0909 1.0909 0.7867 0.7867 0.4236 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20097.91399694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50731670 PAW double counting = 18975.31999677 -18830.93290752 entropy T*S EENTRO = 0.04597098 eigenvalues EBANDS = -2193.27449503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47901988 eV energy without entropy = -383.52499086 energy(sigma->0) = -383.49434354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1395878E-01 (-0.6229255E-02) number of electron 184.0000042 magnetization augmentation part 6.1529728 magnetization Broyden mixing: rms(total) = 0.42738E-01 rms(broyden)= 0.42551E-01 rms(prec ) = 0.52942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 2.5763 2.5763 1.0969 1.0969 0.9368 0.9368 0.8394 0.3879 0.3879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20109.52016945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70147599 PAW double counting = 18969.43040685 -18825.01768782 entropy T*S EENTRO = 0.04415602 eigenvalues EBANDS = -2181.87233784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46506109 eV energy without entropy = -383.50921712 energy(sigma->0) = -383.47977977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2584558E-02 (-0.2092317E-02) number of electron 184.0000042 magnetization augmentation part 6.1503910 magnetization Broyden mixing: rms(total) = 0.32632E-01 rms(broyden)= 0.32479E-01 rms(prec ) = 0.39614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2079 2.9063 2.6173 1.1299 1.1299 1.0664 0.9236 0.9236 0.5607 0.4107 0.4107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20126.94933252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95514906 PAW double counting = 18947.96425932 -18803.51634099 entropy T*S EENTRO = 0.04513196 eigenvalues EBANDS = -2164.73043851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46247654 eV energy without entropy = -383.50760849 energy(sigma->0) = -383.47752052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4457059E-02 (-0.1300818E-02) number of electron 184.0000042 magnetization augmentation part 6.1495058 magnetization Broyden mixing: rms(total) = 0.20125E-01 rms(broyden)= 0.20064E-01 rms(prec ) = 0.25703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2183 3.3586 2.5260 1.1545 1.1545 0.9720 0.9720 0.9762 0.7514 0.7303 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20134.99619821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04678332 PAW double counting = 18933.78378316 -18789.32815695 entropy T*S EENTRO = 0.04653922 eigenvalues EBANDS = -2156.78877929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46693359 eV energy without entropy = -383.51347282 energy(sigma->0) = -383.48244667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6764543E-02 (-0.2655389E-03) number of electron 184.0000042 magnetization augmentation part 6.1488185 magnetization Broyden mixing: rms(total) = 0.16457E-01 rms(broyden)= 0.16419E-01 rms(prec ) = 0.20566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2418 3.6250 2.5084 1.2873 1.2119 1.2119 1.0257 1.0257 0.8159 0.8159 0.5519 0.4108 0.4108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20141.51110414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09969393 PAW double counting = 18920.55547900 -18776.09339126 entropy T*S EENTRO = 0.04855531 eigenvalues EBANDS = -2150.34202611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47369814 eV energy without entropy = -383.52225344 energy(sigma->0) = -383.48988324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.9481150E-02 (-0.3374453E-03) number of electron 184.0000042 magnetization augmentation part 6.1477239 magnetization Broyden mixing: rms(total) = 0.14392E-01 rms(broyden)= 0.14350E-01 rms(prec ) = 0.17324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 3.7504 2.5346 1.4416 1.4416 1.0561 1.0561 0.9894 0.9894 0.7857 0.7857 0.5588 0.4087 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20147.65782432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13941173 PAW double counting = 18913.68823004 -18769.22618504 entropy T*S EENTRO = 0.05091092 eigenvalues EBANDS = -2144.24681775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48317929 eV energy without entropy = -383.53409020 energy(sigma->0) = -383.50014959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6957978E-02 (-0.4351667E-03) number of electron 184.0000042 magnetization augmentation part 6.1485208 magnetization Broyden mixing: rms(total) = 0.14473E-01 rms(broyden)= 0.14434E-01 rms(prec ) = 0.16039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 4.0516 2.5454 1.9194 1.3597 1.0322 1.0322 1.0025 1.0025 0.8018 0.8018 0.4094 0.4094 0.5274 0.5274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20150.49279687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14165237 PAW double counting = 18911.71783327 -18767.25430788 entropy T*S EENTRO = 0.04960354 eigenvalues EBANDS = -2141.42121684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49013727 eV energy without entropy = -383.53974081 energy(sigma->0) = -383.50667178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3707287E-02 (-0.1122951E-03) number of electron 184.0000042 magnetization augmentation part 6.1485179 magnetization Broyden mixing: rms(total) = 0.15201E-01 rms(broyden)= 0.15198E-01 rms(prec ) = 0.16494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 4.4976 2.5516 2.0667 0.9704 0.9704 1.2290 1.0713 1.0713 0.7604 0.7604 0.7883 0.7883 0.5112 0.4093 0.4093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20152.69987228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15277541 PAW double counting = 18911.56203616 -18767.09789699 entropy T*S EENTRO = 0.04958787 eigenvalues EBANDS = -2139.22956988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49384455 eV energy without entropy = -383.54343242 energy(sigma->0) = -383.51037384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1839131E-02 (-0.1361281E-03) number of electron 184.0000042 magnetization augmentation part 6.1485155 magnetization Broyden mixing: rms(total) = 0.13960E-01 rms(broyden)= 0.13943E-01 rms(prec ) = 0.15734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 5.0405 2.7893 2.4286 1.4421 1.1660 1.1660 1.1250 1.1250 0.8479 0.8479 0.7035 0.7035 0.6548 0.6020 0.4091 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20154.11853827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16214386 PAW double counting = 18910.41970695 -18765.95462695 entropy T*S EENTRO = 0.05046717 eigenvalues EBANDS = -2137.82393159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49568368 eV energy without entropy = -383.54615085 energy(sigma->0) = -383.51250607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7484773E-02 (-0.1879735E-03) number of electron 184.0000042 magnetization augmentation part 6.1480087 magnetization Broyden mixing: rms(total) = 0.87623E-02 rms(broyden)= 0.87198E-02 rms(prec ) = 0.96866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 5.7089 2.7377 2.4181 1.3483 1.2659 1.2659 1.0084 1.0084 1.0103 1.0103 0.7080 0.7080 0.6320 0.6320 0.5619 0.4090 0.4090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20156.11405582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16186252 PAW double counting = 18917.57392436 -18773.10947443 entropy T*S EENTRO = 0.04943404 eigenvalues EBANDS = -2135.83395427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50316846 eV energy without entropy = -383.55260250 energy(sigma->0) = -383.51964647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1540784E-02 (-0.1764486E-04) number of electron 184.0000042 magnetization augmentation part 6.1479977 magnetization Broyden mixing: rms(total) = 0.47092E-02 rms(broyden)= 0.47052E-02 rms(prec ) = 0.53229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 6.3844 3.0252 2.3974 1.3454 1.3454 1.2952 1.1099 1.1099 1.0945 1.0945 0.6535 0.6535 0.7036 0.7036 0.6797 0.5885 0.4091 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20156.76350332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16389213 PAW double counting = 18916.72845384 -18772.26293624 entropy T*S EENTRO = 0.04973377 eigenvalues EBANDS = -2135.18944456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50470924 eV energy without entropy = -383.55444301 energy(sigma->0) = -383.52128716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3208500E-02 (-0.1628736E-04) number of electron 184.0000042 magnetization augmentation part 6.1479438 magnetization Broyden mixing: rms(total) = 0.32864E-02 rms(broyden)= 0.32848E-02 rms(prec ) = 0.37126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 6.6055 3.0310 2.0738 2.0738 1.5213 1.5213 1.1499 1.1499 0.9960 0.9960 0.6847 0.6847 0.9143 0.7676 0.4091 0.4091 0.5713 0.6289 0.6289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20157.51793829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16121605 PAW double counting = 18917.36321886 -18772.89710086 entropy T*S EENTRO = 0.04982747 eigenvalues EBANDS = -2134.43623612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50791774 eV energy without entropy = -383.55774521 energy(sigma->0) = -383.52452690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2570954E-02 (-0.4015968E-04) number of electron 184.0000042 magnetization augmentation part 6.1481752 magnetization Broyden mixing: rms(total) = 0.46723E-02 rms(broyden)= 0.46532E-02 rms(prec ) = 0.52298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 7.2415 3.3875 2.3346 2.3346 1.4068 1.4068 1.0612 1.0612 1.1513 1.1513 0.6693 0.6693 0.9303 0.7862 0.7862 0.6922 0.6922 0.4091 0.4091 0.5759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20157.77664762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15694918 PAW double counting = 18917.80647979 -18773.33924141 entropy T*S EENTRO = 0.05026077 eigenvalues EBANDS = -2134.17738456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51048869 eV energy without entropy = -383.56074947 energy(sigma->0) = -383.52724229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1380229E-02 (-0.9555399E-05) number of electron 184.0000042 magnetization augmentation part 6.1480250 magnetization Broyden mixing: rms(total) = 0.23957E-02 rms(broyden)= 0.23915E-02 rms(prec ) = 0.26220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 7.4998 3.5343 2.3294 2.3294 1.3724 1.3724 1.4373 1.0696 1.0696 1.0866 1.0866 0.6796 0.6796 0.8281 0.8281 0.4091 0.4091 0.6657 0.6657 0.6888 0.5765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.00778426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15468006 PAW double counting = 18918.65503096 -18774.18807102 entropy T*S EENTRO = 0.05012742 eigenvalues EBANDS = -2133.94494724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51186892 eV energy without entropy = -383.56199635 energy(sigma->0) = -383.52857807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6643415E-03 (-0.4805068E-05) number of electron 184.0000042 magnetization augmentation part 6.1479273 magnetization Broyden mixing: rms(total) = 0.11162E-02 rms(broyden)= 0.11125E-02 rms(prec ) = 0.12788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 7.6269 3.9463 2.2725 2.2725 1.8749 1.2836 1.2836 1.1629 1.1629 1.1236 1.1236 0.9617 0.9617 0.6805 0.6805 0.4091 0.4091 0.6732 0.6732 0.7397 0.7114 0.5776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.08785722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15405950 PAW double counting = 18918.83181295 -18774.36499969 entropy T*S EENTRO = 0.05001920 eigenvalues EBANDS = -2133.86466316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51253327 eV energy without entropy = -383.56255247 energy(sigma->0) = -383.52920633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5663063E-03 (-0.2171018E-05) number of electron 184.0000042 magnetization augmentation part 6.1479476 magnetization Broyden mixing: rms(total) = 0.89927E-03 rms(broyden)= 0.89839E-03 rms(prec ) = 0.10041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5247 8.0736 4.4999 2.3954 2.3954 1.5676 1.5676 1.4274 1.4274 1.1192 1.1192 1.0358 1.0358 0.9308 0.9308 0.6805 0.6805 0.4091 0.4091 0.6720 0.6720 0.7203 0.7203 0.5779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.12957505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15294421 PAW double counting = 18919.28436630 -18774.81774408 entropy T*S EENTRO = 0.04998995 eigenvalues EBANDS = -2133.82217605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51309957 eV energy without entropy = -383.56308952 energy(sigma->0) = -383.52976289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3607405E-03 (-0.1309486E-05) number of electron 184.0000042 magnetization augmentation part 6.1479117 magnetization Broyden mixing: rms(total) = 0.56937E-03 rms(broyden)= 0.56571E-03 rms(prec ) = 0.63605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 8.1829 5.0828 2.6090 2.6090 1.5222 1.5222 1.5322 1.5322 1.0357 1.0357 1.1062 1.1062 0.9992 0.9992 0.6806 0.6806 0.9483 0.4091 0.4091 0.6772 0.6772 0.7450 0.7450 0.5773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.18227294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15247206 PAW double counting = 18919.41092032 -18774.94449237 entropy T*S EENTRO = 0.04995819 eigenvalues EBANDS = -2133.76914073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51346031 eV energy without entropy = -383.56341851 energy(sigma->0) = -383.53011304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1887456E-03 (-0.7991830E-06) number of electron 184.0000042 magnetization augmentation part 6.1478792 magnetization Broyden mixing: rms(total) = 0.54790E-03 rms(broyden)= 0.54737E-03 rms(prec ) = 0.59743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5768 8.3335 5.2658 2.6622 2.6622 1.9118 1.9118 1.3616 1.3616 1.2172 1.2172 1.0999 1.0999 0.9612 0.9612 0.6805 0.6805 0.9303 0.9303 0.4091 0.4091 0.6758 0.6758 0.5774 0.7117 0.7117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.19641488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15230206 PAW double counting = 18919.23354268 -18774.76714058 entropy T*S EENTRO = 0.04998240 eigenvalues EBANDS = -2133.75501588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51364906 eV energy without entropy = -383.56363146 energy(sigma->0) = -383.53030986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8491141E-04 (-0.4787826E-06) number of electron 184.0000042 magnetization augmentation part 6.1478542 magnetization Broyden mixing: rms(total) = 0.44195E-03 rms(broyden)= 0.44188E-03 rms(prec ) = 0.48113E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5885 8.4277 5.6443 2.7697 2.7697 1.9619 1.9619 1.4444 1.4444 1.0618 1.0618 1.0846 1.0846 1.0613 1.0613 0.9589 0.9589 0.6806 0.6806 0.9772 0.4091 0.4091 0.6748 0.6748 0.7303 0.7303 0.5774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.21301905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15228330 PAW double counting = 18919.07125515 -18774.60483911 entropy T*S EENTRO = 0.04997895 eigenvalues EBANDS = -2133.73848836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51373397 eV energy without entropy = -383.56371292 energy(sigma->0) = -383.53039362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3918951E-04 (-0.1793352E-06) number of electron 184.0000042 magnetization augmentation part 6.1478601 magnetization Broyden mixing: rms(total) = 0.34134E-03 rms(broyden)= 0.34113E-03 rms(prec ) = 0.37357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6042 8.5394 5.7748 3.0516 2.5795 1.9543 1.9543 1.6444 1.6444 1.2032 1.2032 1.1989 1.1989 0.6805 0.6805 0.9542 0.9542 1.0966 1.0179 1.0179 0.4091 0.4091 0.6750 0.6750 0.5774 0.7721 0.7238 0.7238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.21918349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15212071 PAW double counting = 18918.94025523 -18774.47384373 entropy T*S EENTRO = 0.04996820 eigenvalues EBANDS = -2133.73218523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51377316 eV energy without entropy = -383.56374136 energy(sigma->0) = -383.53042923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2778018E-04 (-0.2638446E-06) number of electron 184.0000042 magnetization augmentation part 6.1479172 magnetization Broyden mixing: rms(total) = 0.15738E-03 rms(broyden)= 0.15634E-03 rms(prec ) = 0.17133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5914 8.5714 6.0108 3.1998 2.5938 1.8927 1.8927 1.5018 1.5018 1.6227 1.0841 1.0841 1.1920 1.1920 0.6805 0.6805 0.9948 0.9948 0.9083 0.9083 0.9307 0.9307 0.4091 0.4091 0.6746 0.6746 0.5774 0.7232 0.7232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.22555546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15204278 PAW double counting = 18918.81534820 -18774.34888977 entropy T*S EENTRO = 0.04997686 eigenvalues EBANDS = -2133.72581870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51380094 eV energy without entropy = -383.56377780 energy(sigma->0) = -383.53045989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1465972E-04 (-0.8767596E-07) number of electron 184.0000042 magnetization augmentation part 6.1479060 magnetization Broyden mixing: rms(total) = 0.11876E-03 rms(broyden)= 0.11862E-03 rms(prec ) = 0.12965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6021 8.6093 6.1559 3.4613 2.5163 2.0303 1.9495 1.9495 1.2199 1.2199 1.3770 1.3770 1.1237 1.1237 0.6805 0.6805 0.9524 0.9524 1.0660 1.0660 0.9964 0.9964 0.4091 0.4091 0.6746 0.6746 0.5774 0.7412 0.7412 0.7296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.23084789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15221797 PAW double counting = 18918.79939643 -18774.33297838 entropy T*S EENTRO = 0.04997989 eigenvalues EBANDS = -2133.72067877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51381560 eV energy without entropy = -383.56379548 energy(sigma->0) = -383.53047556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1006228E-04 (-0.9170872E-07) number of electron 184.0000042 magnetization augmentation part 6.1478826 magnetization Broyden mixing: rms(total) = 0.19053E-03 rms(broyden)= 0.19036E-03 rms(prec ) = 0.20517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5991 8.7123 6.2639 3.5313 2.5112 2.3315 2.3315 1.5665 1.5665 0.9969 0.9969 1.1301 1.1301 1.1830 1.1830 1.1866 0.6805 0.6805 1.0281 1.0281 0.9184 0.9184 0.9520 0.9520 0.4091 0.4091 0.6746 0.6746 0.5774 0.7244 0.7244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.23387203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15227992 PAW double counting = 18918.80361118 -18774.33718942 entropy T*S EENTRO = 0.04998488 eigenvalues EBANDS = -2133.71773533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51382566 eV energy without entropy = -383.56381054 energy(sigma->0) = -383.53048729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7891673E-05 (-0.3052472E-07) number of electron 184.0000042 magnetization augmentation part 6.1478826 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.52738955 -Hartree energ DENC = -20158.23627852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15221893 PAW double counting = 18918.80918251 -18774.34273726 entropy T*S EENTRO = 0.04998254 eigenvalues EBANDS = -2133.71529689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51383355 eV energy without entropy = -383.56381609 energy(sigma->0) = -383.53049440 -------------------------------------------------------------------------------------------------------- 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 -57.5922 2 -57.4293 3 -57.9731 4 -57.6494 5 -57.5651 6 -58.0247 7 -93.0746 8 -93.5283 9 -93.0575 10 -92.7913 11 -92.7828 12 -93.1746 13 -93.5760 14 -93.1398 15 -92.8332 16 -92.8011 17 -79.3750 18 -79.7184 19 -80.4391 20 -80.2504 21 -79.4971 22 -79.8084 23 -80.5021 24 -80.2973 25 -71.9827 26 -72.2367 27 -72.2531 28 -71.9491 29 -72.1618 30 -72.3409 31 -41.7089 32 -41.6157 33 -43.4189 34 -41.2271 35 -41.1821 36 -41.2864 37 -41.7699 38 -41.8046 39 -41.7411 40 -44.7612 41 -44.6936 42 -39.7675 43 -39.7401 44 -39.7013 45 -39.7708 46 -39.7302 47 -39.8127 48 -42.9280 49 -42.9454 50 -42.9234 51 -42.9675 52 -41.7666 53 -41.6785 54 -43.5346 55 -41.3715 56 -41.3079 57 -41.4464 58 -41.8196 59 -41.8486 60 -41.7966 61 -44.8251 62 -44.7419 63 -39.9193 64 -39.8481 65 -39.8587 66 -39.8361 67 -39.7474 68 -39.8043 69 -42.9160 70 -42.9214 71 -43.0452 72 -43.0619 E-fermi : -5.1928 XC(G=0): -1.0391 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0652 2.00000 2 -25.0140 2.00000 3 -24.5155 2.00000 4 -24.4569 2.00000 5 -24.1517 2.00000 6 -24.0683 2.00000 7 -23.6425 2.00000 8 -23.5359 2.00000 9 -20.5256 2.00000 10 -20.5119 2.00000 11 -20.3397 2.00000 12 -20.3253 2.00000 13 -19.5593 2.00000 14 -19.5407 2.00000 15 -17.2955 2.00000 16 -17.2351 2.00000 17 -16.7991 2.00000 18 -16.7070 2.00000 19 -16.3922 2.00000 20 -16.2829 2.00000 21 -13.7143 2.00000 22 -13.5991 2.00000 23 -13.3724 2.00000 24 -13.2365 2.00000 25 -12.8129 2.00000 26 -12.7713 2.00000 27 -12.5660 2.00000 28 -12.5186 2.00000 29 -12.2673 2.00000 30 -12.1422 2.00000 31 -11.7042 2.00000 32 -11.6290 2.00000 33 -11.4530 2.00000 34 -11.3586 2.00000 35 -11.3164 2.00000 36 -11.3099 2.00000 37 -10.5635 2.00000 38 -10.5224 2.00000 39 -10.2437 2.00000 40 -10.1820 2.00000 41 -10.0070 2.00000 42 -9.9306 2.00000 43 -9.8533 2.00000 44 -9.7905 2.00000 45 -9.6602 2.00000 46 -9.6303 2.00000 47 -9.5591 2.00000 48 -9.4872 2.00000 49 -9.4582 2.00000 50 -9.3915 2.00000 51 -9.2724 2.00000 52 -9.1710 2.00000 53 -9.1597 2.00000 54 -9.0993 2.00000 55 -9.0865 2.00000 56 -8.9521 2.00000 57 -8.8006 2.00000 58 -8.7274 2.00000 59 -8.6494 2.00000 60 -8.6360 2.00000 61 -8.4758 2.00000 62 -8.4510 2.00000 63 -8.2258 2.00000 64 -8.1973 2.00000 65 -8.1052 2.00000 66 -8.0800 2.00000 67 -7.9341 2.00000 68 -7.9283 2.00000 69 -7.8591 2.00000 70 -7.7970 2.00000 71 -7.5337 2.00000 72 -7.4730 2.00000 73 -7.4294 2.00000 74 -7.3568 2.00000 75 -7.1987 2.00000 76 -7.1042 2.00000 77 -7.0786 2.00000 78 -7.0461 2.00000 79 -6.8762 2.00000 80 -6.8622 2.00000 81 -6.7673 2.00000 82 -6.7381 2.00000 83 -6.7058 2.00000 84 -6.5721 2.00000 85 -6.0996 2.00000 86 -6.0436 2.00000 87 -5.9607 2.00000 88 -5.9009 2.00001 89 -5.4023 2.05875 90 -5.4000 2.05694 91 -5.3507 1.97440 92 -5.3301 1.90991 93 -0.8344 -0.00000 94 -0.7692 -0.00000 95 -0.3728 -0.00000 96 -0.3472 -0.00000 97 -0.2079 -0.00000 98 -0.1098 -0.00000 99 -0.0656 -0.00000 100 -0.0434 -0.00000 101 0.1392 0.00000 102 0.2363 0.00000 103 0.2839 0.00000 104 0.3338 0.00000 105 0.3718 0.00000 106 0.4075 0.00000 107 0.5094 0.00000 108 0.5217 0.00000 109 0.5409 0.00000 110 0.5974 0.00000 111 0.6345 0.00000 112 0.6603 0.00000 113 0.6707 0.00000 114 0.6970 0.00000 115 0.7498 0.00000 116 0.7576 0.00000 117 0.7992 0.00000 118 0.8158 0.00000 119 0.8288 0.00000 120 0.8432 0.00000 121 0.9047 0.00000 122 0.9158 0.00000 123 0.9237 0.00000 124 1.0296 0.00000 125 1.0486 0.00000 126 1.0793 0.00000 127 1.0983 0.00000 128 1.1119 0.00000 129 1.1403 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006 -3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.036 -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 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -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 5065.65484 3577.53859 5158.32107 590.40724 -452.95698 1366.56882 Hartree 7063.34648 5705.44804 7389.44227 491.76423 -379.92506 1323.63335 E(xc) -723.81914 -724.03663 -723.85987 0.27843 -0.29822 -0.11219 Local -14120.87429-11271.93857-14514.76839 -1074.15349 811.20930 -2692.00757 n-local -65.33357 -63.02795 -64.63718 0.04166 -0.27470 -1.24084 augment 10.96891 10.21083 10.07124 -0.36328 1.46805 -0.06093 Kinetic 2746.03194 2741.97255 2721.42321 -7.75389 20.71763 3.22384 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2620796 -11.0703807 -11.2448951 0.2208970 -0.0599724 0.0044866 in kB -2.0048721 -1.9707459 -2.0018129 0.0393240 -0.0106763 0.0007987 external PRESSURE = -1.9924770 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.935E+02 -.310E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 -.205E-04 -.694E-05 0.853E-04 0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.318E+00 -.304E+01 -.264E+00 0.846E-04 -.850E-04 -.418E-04 0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.248E+00 -.169E-04 0.226E-04 0.336E-05 -.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.168E+00 0.258E+01 -.483E-04 -.548E-04 0.251E-04 0.883E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.285E+01 0.552E+00 0.124E+01 -.106E-03 0.357E-05 0.340E-04 0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.167E+01 0.125E+01 -.328E-04 -.851E-04 0.100E-03 0.786E+02 0.546E+02 -.179E+01 -.808E+02 -.564E+02 0.187E+00 0.217E+01 0.182E+01 0.159E+01 0.135E-03 -.226E-04 0.110E-03 0.112E+03 0.230E+02 -.218E+02 -.113E+03 -.259E+02 0.234E+02 0.153E+00 0.287E+01 -.163E+01 -.942E-05 -.487E-04 0.300E-04 -.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.248E+01 0.120E+01 0.213E-03 -.153E-03 0.291E-04 -.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.100E+01 0.869E+00 0.531E-04 0.346E-03 0.636E-04 0.901E+01 0.161E+03 -.742E+02 -.920E+01 -.164E+03 0.755E+02 0.191E+00 0.218E+01 -.137E+01 0.324E-03 0.131E-04 -.429E-03 -.238E+02 -.477E+02 -.466E+02 0.221E+02 0.505E+02 0.470E+02 0.175E+01 -.278E+01 -.375E+00 0.103E-03 -.300E-03 0.124E-03 -.370E+02 -.867E+02 -.564E+02 0.350E+02 0.863E+02 0.590E+02 0.204E+01 0.404E+00 -.263E+01 -.564E-04 -.858E-04 0.107E-04 -.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.219E+01 0.148E+01 0.115E-03 0.367E-03 -.642E-05 0.599E+02 0.957E+02 0.862E+02 -.618E+02 -.961E+02 -.878E+02 0.182E+01 0.343E+00 0.160E+01 -.466E-04 -.980E-04 -.111E-03 0.831E+02 0.107E+03 -.977E+02 -.844E+02 -.107E+03 0.996E+02 0.138E+01 0.195E+00 -.194E+01 -.196E-03 -.155E-04 -.141E-03 -.934E+02 -.652E+02 0.260E+03 0.129E+03 0.626E+02 -.270E+03 -.360E+02 0.265E+01 0.104E+02 0.136E-03 -.470E-04 -.175E-03 0.661E+02 -.555E+02 -.104E+03 -.730E+02 0.525E+02 0.121E+03 0.688E+01 0.296E+01 -.176E+02 0.162E-03 -.484E-04 0.148E-03 0.582E+02 -.111E+03 0.243E+03 -.244E+02 0.102E+03 -.241E+03 -.338E+02 0.881E+01 -.164E+01 0.261E-04 -.646E-04 -.133E-03 0.227E+03 -.228E+03 -.518E+02 -.211E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.853E+01 -.584E-04 -.936E-04 0.157E-03 -.202E+02 0.264E+02 0.288E+03 0.505E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.288E-05 0.137E-04 -.160E-03 -.193E+03 0.455E+02 -.830E+02 0.198E+03 -.436E+02 0.978E+02 -.535E+01 -.184E+01 -.148E+02 0.124E-03 0.875E-04 0.188E-03 -.795E+02 -.116E+03 0.249E+03 0.689E+02 0.828E+02 -.254E+03 0.105E+02 0.328E+02 0.561E+01 -.293E-04 -.163E-03 -.145E-03 -.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.473E+01 -.263E+02 0.139E+02 0.234E+02 -.151E-03 -.120E-03 0.813E-04 -.183E+02 0.485E+02 -.593E+01 0.182E+02 -.501E+02 0.629E+01 0.102E+00 0.161E+01 -.350E+00 0.361E-03 0.547E-04 -.144E-03 0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.115E+01 0.153E+02 -.308E+01 0.877E-04 0.220E-03 -.130E-03 -.130E+02 -.120E+03 0.601E+02 -.777E+00 0.121E+03 -.647E+02 0.138E+02 -.168E+00 0.465E+01 -.200E-03 0.375E-04 -.942E-04 -.286E+02 0.124E+03 0.334E+00 0.275E+02 -.124E+03 0.773E-01 0.107E+01 0.632E+00 -.416E+00 -.216E-04 -.149E-03 -.202E-03 -.602E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.608E+01 0.141E-03 0.131E-03 -.228E-03 -.679E+02 0.180E+03 0.985E+02 0.541E+02 -.181E+03 -.104E+03 0.138E+02 0.117E+01 0.590E+01 0.521E-04 0.896E-04 0.922E-04 0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.160E-04 -.174E-05 0.426E-04 0.788E+01 -.737E+02 -.428E+02 -.674E+01 0.785E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.334E-06 0.144E-04 0.339E-04 0.442E+02 -.463E+02 0.773E+02 -.503E+02 0.497E+02 -.812E+02 0.614E+01 -.335E+01 0.395E+01 -.149E-04 0.119E-04 -.513E-04 0.253E+02 0.631E+02 -.495E+02 -.260E+02 -.654E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 0.148E-04 -.222E-04 0.787E-05 -.375E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 0.367E-04 -.280E-04 -.179E-04 0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.113E-04 -.272E-04 -.256E-04 0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 -.147E-04 0.612E-05 -.176E-04 0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.145E-04 0.404E-05 0.313E-04 0.188E+01 0.677E+02 0.277E+02 0.138E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.118E-04 -.104E-04 -.142E-04 0.632E+02 -.602E+02 0.931E+02 -.678E+02 0.643E+02 -.988E+02 0.458E+01 -.402E+01 0.565E+01 -.850E-05 0.119E-05 -.430E-04 0.112E+03 0.289E+00 -.449E+02 -.119E+03 -.216E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.509E-04 -.196E-04 0.495E-04 -.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.510E+02 -.102E+01 -.866E+00 0.287E+01 0.626E-04 -.129E-04 0.724E-05 0.638E+01 -.625E+02 -.270E+02 -.644E+01 0.649E+02 0.289E+02 0.605E-01 -.245E+01 -.190E+01 0.415E-04 -.901E-05 0.854E-07 -.169E+02 0.409E+02 -.860E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.158E-04 0.369E-04 -.216E-04 -.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.728E+00 0.299E+01 0.125E-04 0.374E-04 0.415E-04 0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.215E+00 0.195E+01 0.205E+01 0.125E+01 0.296E-04 -.168E-04 -.538E-04 -.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.580E-04 0.712E-05 -.527E-04 0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 -.176E-03 0.856E-04 -.346E-04 -.197E+02 -.433E+02 -.780E+02 0.231E+02 0.475E+02 0.828E+02 -.337E+01 -.421E+01 -.473E+01 0.107E-03 0.144E-03 0.112E-03 -.452E+02 -.386E+02 0.668E+02 0.500E+02 0.408E+02 -.718E+02 -.478E+01 -.216E+01 0.493E+01 -.177E-03 -.720E-04 0.153E-03 -.573E+01 -.538E+02 -.598E+02 0.690E+01 0.570E+02 0.661E+02 -.117E+01 -.320E+01 -.633E+01 -.512E-04 -.112E-03 -.222E-03 -.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.547E+00 -.101E+00 -.523E+01 -.183E-04 -.531E-05 0.138E-04 -.926E+02 0.163E+02 -.781E+01 0.975E+02 -.181E+02 0.696E+01 -.489E+01 0.182E+01 0.843E+00 -.182E-04 -.229E-04 -.454E-05 -.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.289E+01 0.134E-04 0.265E-04 -.340E-04 0.163E+02 -.334E+01 -.799E+02 -.163E+02 0.234E+01 0.852E+02 0.310E-01 0.995E+00 -.529E+01 -.179E-04 0.103E-04 0.477E-05 0.465E+02 0.254E+02 0.762E+01 -.498E+02 -.290E+02 -.995E+01 0.326E+01 0.364E+01 0.233E+01 -.337E-04 0.933E-05 -.586E-05 0.424E+02 -.632E+02 -.926E+01 -.446E+02 0.680E+02 0.848E+01 0.214E+01 -.482E+01 0.779E+00 -.243E-04 -.159E-04 0.932E-05 0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.713E-05 -.279E-04 0.211E-04 0.473E+01 -.349E+02 -.734E+02 -.450E+01 0.355E+02 0.787E+02 -.229E+00 -.556E+00 -.532E+01 -.857E-05 -.164E-04 0.420E-04 0.626E+02 -.139E+02 -.368E+00 -.674E+02 0.116E+02 -.735E+00 0.474E+01 0.232E+01 0.110E+01 -.116E-04 -.234E-04 0.194E-04 -.347E+02 -.887E+02 0.866E+02 0.368E+02 0.950E+02 -.916E+02 -.203E+01 -.628E+01 0.504E+01 -.803E-05 -.324E-04 -.265E-04 -.367E+02 -.901E+02 -.711E+02 0.371E+02 0.961E+02 0.768E+02 -.350E+00 -.605E+01 -.569E+01 -.189E-04 -.763E-05 0.383E-04 -.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.724E+00 0.158E+00 0.298E+01 0.250E-04 0.490E-05 -.927E-05 -.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.843E+00 -.171E+01 0.191E-04 0.915E-05 -.235E-04 0.384E+02 0.423E+02 -.573E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.983E+00 0.236E-05 0.699E-05 -.204E-04 0.820E+01 0.476E+00 0.514E+02 -.874E+01 0.131E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 -.769E-05 -.974E-05 0.208E-04 0.395E+02 -.359E+01 -.262E+02 -.418E+02 0.559E+01 0.264E+02 0.231E+01 -.201E+01 -.197E+00 -.289E-04 0.231E-04 -.178E-04 0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.392E+00 -.882E-05 -.113E-05 -.424E-04 -.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 0.333E-04 0.171E-03 0.641E-06 -.749E+02 0.569E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 0.130E-03 -.690E-04 -.158E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 -.867E-05 0.138E-04 0.455E-04 -.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 -.394E-05 0.493E-04 -.972E-05 ----------------------------------------------------------------------------------------------- 0.396E+02 -.586E+02 -.318E+02 -.213E-12 0.597E-12 -.419E-12 -.396E+02 0.586E+02 0.318E+02 0.972E-03 -.146E-03 -.931E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07476 10.58421 4.58472 0.011020 -0.003639 -0.002699 7.63438 7.98062 3.85234 -0.001983 -0.009162 0.002464 3.72803 9.15942 3.10383 -0.000816 -0.001603 -0.000521 19.73031 12.73304 7.60516 0.001023 0.006682 0.002370 16.83224 11.57851 7.62307 0.001214 -0.000300 -0.000981 18.23235 15.47518 7.60341 -0.003866 -0.000293 -0.002174 7.69252 9.84405 3.95773 0.010093 -0.004083 -0.006655 4.67435 10.75329 3.36959 0.001819 0.000615 0.007060 10.43736 10.82822 5.09803 -0.001502 -0.014781 0.004534 13.11303 9.53835 5.11064 -0.001582 0.005395 0.000570 10.86862 8.48576 6.96432 -0.002565 0.003591 0.003155 18.54558 11.45639 6.88686 0.004948 -0.005218 0.002950 19.65955 14.46567 6.93196 -0.007705 0.003387 -0.001580 19.45573 8.40408 6.83291 0.002353 0.000605 0.002055 17.50796 6.37593 5.77671 0.004706 0.007408 -0.004142 17.35514 7.29328 8.70101 -0.001552 -0.003412 0.013934 8.07086 10.50648 2.49077 -0.000213 -0.006064 -0.005262 8.89352 10.24790 5.02107 -0.004417 -0.002082 -0.003540 5.40969 11.26881 1.95523 -0.003770 -0.002573 -0.001841 3.61463 11.97606 3.77472 0.001871 0.001878 0.003011 18.47870 11.62121 5.24191 0.000396 0.001357 0.003911 19.13821 9.96148 7.25173 0.003311 0.002219 0.001693 19.53383 14.25000 5.27483 0.009526 -0.002145 -0.001321 21.08674 15.29413 7.16705 0.010557 0.009158 -0.003320 11.48020 9.57048 5.72309 -0.002965 -0.002487 0.006821 9.99400 9.24142 8.24566 -0.003231 -0.000779 -0.000388 13.77232 11.13251 5.20354 0.006354 0.006470 0.006108 18.09500 7.36014 7.10429 0.003928 0.004013 -0.004494 18.41063 7.66856 10.00623 -0.001643 -0.001497 -0.001995 18.55921 5.12208 5.21722 -0.002913 0.003197 -0.002598 5.72687 10.01142 5.46162 -0.003172 0.002800 0.000973 6.31085 11.60066 4.94708 -0.001110 0.002959 -0.002387 7.30532 10.90862 2.02902 -0.001384 0.000550 -0.002556 7.47969 7.52036 4.83958 -0.003070 -0.004015 0.006989 8.58578 7.59938 3.45111 -0.000259 0.000779 -0.000480 6.83109 7.63844 3.18230 -0.004699 -0.000292 -0.003543 2.93256 9.28342 2.35297 -0.000730 0.001240 0.000274 3.26203 8.80463 4.03671 -0.001750 0.003538 -0.001352 4.40026 8.36324 2.74964 -0.004230 -0.001756 -0.000083 4.85474 11.73201 1.30807 -0.002346 0.002906 -0.002853 2.76279 11.72899 4.16510 -0.000285 -0.004951 0.001803 10.92878 11.22762 3.75077 0.007299 0.007192 -0.012332 10.40310 12.00438 6.01387 -0.002077 0.009313 0.007128 13.83241 8.49008 5.89865 0.003655 -0.011922 0.004037 13.17569 9.19225 3.65907 -0.000075 -0.002792 -0.005461 9.92384 7.50279 6.36083 0.002210 -0.000674 -0.004145 12.05221 7.80060 7.55416 0.002041 -0.000644 -0.002201 9.04547 9.57145 8.08194 -0.002207 -0.006292 -0.006081 10.47350 9.84983 8.90567 0.000694 0.001064 0.000071 14.45771 11.43193 4.51371 0.007241 -0.001726 -0.011012 13.94808 11.57667 6.10188 0.000341 -0.001777 0.007656 19.60708 12.76373 8.70146 0.000929 0.003047 0.000377 20.75250 12.35804 7.41848 0.001781 0.003684 -0.004051 18.84664 12.46890 4.91417 -0.000294 -0.003448 0.001415 16.83632 11.37988 8.70524 -0.004162 0.001062 0.004909 16.16994 10.83985 7.14614 -0.002211 -0.004229 0.003436 16.39913 12.57750 7.45998 -0.003771 0.001018 0.000721 18.20953 16.48364 7.16231 -0.000091 0.001826 0.001250 18.29396 15.58537 8.69769 0.002030 0.001990 -0.005113 17.27033 14.99185 7.37559 -0.002109 0.002858 0.002012 19.77228 14.99875 4.70567 0.004000 -0.000173 -0.000365 21.09863 15.99414 7.83695 -0.002763 0.005170 0.004836 19.80140 8.30233 5.38139 -0.000027 0.001775 0.006143 20.63122 7.99554 7.65500 -0.001786 0.000449 0.000602 16.25506 5.73602 6.26933 -0.005555 0.001881 0.002457 17.26344 7.23271 4.58268 -0.000624 0.001270 0.000964 16.23849 8.28077 8.79464 -0.000740 -0.008888 0.000790 16.83933 5.90421 8.87691 0.005146 0.000883 -0.002623 18.60842 8.64069 10.22952 -0.003345 -0.001670 -0.003578 19.22187 7.08706 10.20268 -0.004943 0.003666 -0.000261 19.29732 5.34311 4.55276 -0.006411 -0.000303 -0.001390 18.84524 4.36590 5.83521 -0.003535 -0.003222 -0.004102 ----------------------------------------------------------------------------------- total drift: -0.000101 -0.011694 -0.004375 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5138335531 eV energy without entropy= -383.5638160943 energy(sigma->0) = -383.53049440 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.678 0.984 0.238 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.960 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.274 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 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 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 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 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 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 0.152 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 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 740.199 User time (sec): 658.374 System time (sec): 81.825 Elapsed time (sec): 741.624 Maximum memory used (kb): 1305492. Average memory used (kb): N/A Minor page faults: 421862 Major page faults: 0 Voluntary context switches: 13545