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 03:12:42 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 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 0.121 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 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 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 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 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 0.303- 30 1.02 72 0.628 0.218 0.389- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202518070 0.529206490 0.305637870 0.254470150 0.398999470 0.256840140 0.124262590 0.457972300 0.206920090 0.657679240 0.636680010 0.507012550 0.561071390 0.578919360 0.508228470 0.607735440 0.773773910 0.506879220 0.256429170 0.492174020 0.263811690 0.155819640 0.537659410 0.224654750 0.347913880 0.541373820 0.339878160 0.437103300 0.476926240 0.340719910 0.362286950 0.424290670 0.464304220 0.618197970 0.572815950 0.459150130 0.655314460 0.723312310 0.462115580 0.648537090 0.420216800 0.455554590 0.583600810 0.318826250 0.385110190 0.578502010 0.364642720 0.580107270 0.269018570 0.525275300 0.166002670 0.296455170 0.512368280 0.334701420 0.180311840 0.563418090 0.130329370 0.120500450 0.598797510 0.251695360 0.615964230 0.581060850 0.349486010 0.637968310 0.498084550 0.483479980 0.651186540 0.712481450 0.351631650 0.702894460 0.764765740 0.477778810 0.382677010 0.478523060 0.381580600 0.333120470 0.462057400 0.549707100 0.459100850 0.556637890 0.346942440 0.603172310 0.368030580 0.473620670 0.613677900 0.383419380 0.667085280 0.618626730 0.256119960 0.347795940 0.190888860 0.500586490 0.364091200 0.210366300 0.580047670 0.329771820 0.243509570 0.545438470 0.135236430 0.249313450 0.375987170 0.322665210 0.286189810 0.379954570 0.230084160 0.227690550 0.381923610 0.212147290 0.097747960 0.464187300 0.156863890 0.108724200 0.440253220 0.269114170 0.146660440 0.418149370 0.183310790 0.161815870 0.586612990 0.087201420 0.092093390 0.586417640 0.277693010 0.364311010 0.561410790 0.250018810 0.346763660 0.600237840 0.400945680 0.461082850 0.424452600 0.393246960 0.439187950 0.459598880 0.243926050 0.330806890 0.375142890 0.424027760 0.401747800 0.390023910 0.503588420 0.301506760 0.478540910 0.538759150 0.349105450 0.492497360 0.593698980 0.481943680 0.571586980 0.300878110 0.464951450 0.578831670 0.406823680 0.653578200 0.638204700 0.580102670 0.691754370 0.617944450 0.494539340 0.628220970 0.623433740 0.327610670 0.561184170 0.569008070 0.580385330 0.538990150 0.541975290 0.476446070 0.546619910 0.628867180 0.497340700 0.606980980 0.824193970 0.477489940 0.609803890 0.779282390 0.579824150 0.575666170 0.749612230 0.491722610 0.659095730 0.749942690 0.313697380 0.703277990 0.799731490 0.522486240 0.660047230 0.415126960 0.358796710 0.687709350 0.399775860 0.510355380 0.541822720 0.286827610 0.417960200 0.575444430 0.361645670 0.305510860 0.541269340 0.413988110 0.586321840 0.561330780 0.295190900 0.591776040 0.620267480 0.432033900 0.681936460 0.640719320 0.354370220 0.680188280 0.643217120 0.267158080 0.303489550 0.628152680 0.218277370 0.388972560 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) 0.20251807 0.52920649 0.30563787 0.25447015 0.39899947 0.25684014 0.12426259 0.45797230 0.20692009 0.65767924 0.63668001 0.50701255 0.56107139 0.57891936 0.50822847 0.60773544 0.77377391 0.50687922 0.25642917 0.49217402 0.26381169 0.15581964 0.53765941 0.22465475 0.34791388 0.54137382 0.33987816 0.43710330 0.47692624 0.34071991 0.36228695 0.42429067 0.46430422 0.61819797 0.57281595 0.45915013 0.65531446 0.72331231 0.46211558 0.64853709 0.42021680 0.45555459 0.58360081 0.31882625 0.38511019 0.57850201 0.36464272 0.58010727 0.26901857 0.52527530 0.16600267 0.29645517 0.51236828 0.33470142 0.18031184 0.56341809 0.13032937 0.12050045 0.59879751 0.25169536 0.61596423 0.58106085 0.34948601 0.63796831 0.49808455 0.48347998 0.65118654 0.71248145 0.35163165 0.70289446 0.76476574 0.47777881 0.38267701 0.47852306 0.38158060 0.33312047 0.46205740 0.54970710 0.45910085 0.55663789 0.34694244 0.60317231 0.36803058 0.47362067 0.61367790 0.38341938 0.66708528 0.61862673 0.25611996 0.34779594 0.19088886 0.50058649 0.36409120 0.21036630 0.58004767 0.32977182 0.24350957 0.54543847 0.13523643 0.24931345 0.37598717 0.32266521 0.28618981 0.37995457 0.23008416 0.22769055 0.38192361 0.21214729 0.09774796 0.46418730 0.15686389 0.10872420 0.44025322 0.26911417 0.14666044 0.41814937 0.18331079 0.16181587 0.58661299 0.08720142 0.09209339 0.58641764 0.27769301 0.36431101 0.56141079 0.25001881 0.34676366 0.60023784 0.40094568 0.46108285 0.42445260 0.39324696 0.43918795 0.45959888 0.24392605 0.33080689 0.37514289 0.42402776 0.40174780 0.39002391 0.50358842 0.30150676 0.47854091 0.53875915 0.34910545 0.49249736 0.59369898 0.48194368 0.57158698 0.30087811 0.46495145 0.57883167 0.40682368 0.65357820 0.63820470 0.58010267 0.69175437 0.61794445 0.49453934 0.62822097 0.62343374 0.32761067 0.56118417 0.56900807 0.58038533 0.53899015 0.54197529 0.47644607 0.54661991 0.62886718 0.49734070 0.60698098 0.82419397 0.47748994 0.60980389 0.77928239 0.57982415 0.57566617 0.74961223 0.49172261 0.65909573 0.74994269 0.31369738 0.70327799 0.79973149 0.52248624 0.66004723 0.41512696 0.35879671 0.68770935 0.39977586 0.51035538 0.54182272 0.28682761 0.41796020 0.57544443 0.36164567 0.30551086 0.54126934 0.41398811 0.58632184 0.56133078 0.29519090 0.59177604 0.62026748 0.43203390 0.68193646 0.64071932 0.35437022 0.68018828 0.64321712 0.26715808 0.30348955 0.62815268 0.21827737 0.38897256 position of ions in cartesian coordinates (Angst): 6.07554210 10.58412980 4.58456805 7.63410450 7.97998940 3.85260210 3.72787770 9.15944600 3.10380135 19.73037720 12.73360020 7.60518825 16.83214170 11.57838720 7.62342705 18.23206320 15.47547820 7.60318830 7.69287510 9.84348040 3.95717535 4.67458920 10.75318820 3.36982125 10.43741640 10.82747640 5.09817240 13.11309900 9.53852480 5.11079865 10.86860850 8.48581340 6.96456330 18.54593910 11.45631900 6.88725195 19.65943380 14.46624620 6.93173370 19.45611270 8.40433600 6.83331885 17.50802430 6.37652500 5.77665285 17.35506030 7.29285440 8.70160905 8.07055710 10.50550600 2.49004005 8.89365510 10.24736560 5.02052130 5.40935520 11.26836180 1.95494055 3.61501350 11.97595020 3.77543040 18.47892690 11.62121700 5.24229015 19.13904930 9.96169100 7.25219970 19.53559620 14.24962900 5.27447475 21.08683380 15.29531480 7.16668215 11.48031030 9.57046120 5.72370900 9.99361410 9.24114800 8.24560650 13.77302550 11.13275780 5.20413660 18.09516930 7.36061160 7.10431005 18.41033700 7.66838760 10.00627920 18.55880190 5.12239920 5.21693910 5.72666580 10.01172980 5.46136800 6.31098900 11.60095340 4.94657730 7.30528710 10.90876940 2.02854645 7.47940350 7.51974340 4.83997815 8.58569430 7.59909140 3.45126240 6.83071650 7.63847220 3.18220935 2.93243880 9.28374600 2.35295835 3.26172600 8.80506440 4.03671255 4.39981320 8.36298740 2.74966185 4.85447610 11.73225980 1.30802130 2.76280170 11.72835280 4.16539515 10.92933030 11.22821580 3.75028215 10.40290980 12.00475680 6.01418520 13.83248550 8.48905200 5.89870440 13.17563850 9.19197760 3.65889075 9.92420670 7.50285780 6.36041640 12.05243400 7.80047820 7.55382630 9.04520280 9.57081820 8.08138725 10.47316350 9.84994720 8.90548470 14.45831040 11.43173960 4.51317165 13.94854350 11.57663340 6.10235520 19.60734600 12.76409400 8.70154005 20.75263110 12.35888900 7.41809010 18.84662910 12.46867480 4.91416005 16.83552510 11.38016140 8.70577995 16.16970450 10.83950580 7.14669105 16.39859730 12.57734360 7.46011050 18.20942940 16.48387940 7.16234910 18.29411670 15.58564780 8.69736225 17.26998510 14.99224460 7.37583915 19.77287190 14.99885380 4.70546070 21.09833970 15.99462980 7.83729360 19.80141690 8.30253920 5.38195065 20.63128050 7.99551720 7.65533070 16.25468160 5.73655220 6.26940300 17.26333290 7.23291340 4.58266290 16.23808020 8.27976220 8.79482760 16.83992340 5.90381800 8.87664060 18.60802440 8.64067800 10.22904690 19.22157960 7.08740440 10.20282420 19.29651360 5.34316160 4.55234325 18.84458040 4.36554740 5.83458840 -------------------------------------------------------------------------------------------------------- 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 2378 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) : 0.1447253E+04 (-0.4419354E+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 = 13800.49652281 -Hartree energ DENC = -19319.15448023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72348858 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02374457 eigenvalues EBANDS = -1103.68598338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.25324454 eV energy without entropy = 1447.22949997 energy(sigma->0) = 1447.24532969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223106E+04 (-0.1145957E+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 = 13800.49652281 -Hartree energ DENC = -19319.15448023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72348858 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03569822 eigenvalues EBANDS = -2326.80403937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.14714221 eV energy without entropy = 224.11144399 energy(sigma->0) = 224.13524280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872364E+03 (-0.5838009E+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 = 13800.49652281 -Hartree energ DENC = -19319.15448023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72348858 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03443134 eigenvalues EBANDS = -2914.03917172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08925703 eV energy without entropy = -363.12368837 energy(sigma->0) = -363.10073414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042920E+02 (-0.7015381E+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 = 13800.49652281 -Hartree energ DENC = -19319.15448023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72348858 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03920150 eigenvalues EBANDS = -2984.47313936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51845450 eV energy without entropy = -433.55765601 energy(sigma->0) = -433.53152167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572192E+01 (-0.1569695E+01) number of electron 184.0000059 magnetization augmentation part 8.2865980 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -19319.15448023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72348858 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939491 eigenvalues EBANDS = -2986.04552436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09064609 eV energy without entropy = -435.13004101 energy(sigma->0) = -435.10377773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598783E+02 (-0.1480776E+02) number of electron 184.0000044 magnetization augmentation part 6.3925962 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -19747.97922898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03897533 PAW double counting = 10121.64791647 -9976.15678591 entropy T*S EENTRO = 0.04834639 eigenvalues EBANDS = -2531.44026588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10281418 eV energy without entropy = -389.15116057 energy(sigma->0) = -389.11892964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472944E+01 (-0.1354457E+01) number of electron 184.0000041 magnetization augmentation part 6.0998155 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= 1.2880 1.2880 1.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -19890.80782801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25913424 PAW double counting = 15014.74494751 -14869.97425149 entropy T*S EENTRO = 0.02798472 eigenvalues EBANDS = -2392.61808601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62987064 eV energy without entropy = -385.65785536 energy(sigma->0) = -385.63919888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477596E+01 (-0.2118635E+00) number of electron 184.0000042 magnetization augmentation part 6.1965112 magnetization Broyden mixing: rms(total) = 0.43290E+00 rms(broyden)= 0.43282E+00 rms(prec ) = 0.45250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 2.2740 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -19963.93213170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24781090 PAW double counting = 17230.02433605 -17085.46331747 entropy T*S EENTRO = 0.03993526 eigenvalues EBANDS = -2321.80713632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15227487 eV energy without entropy = -384.19221013 energy(sigma->0) = -384.16558663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5422617E+00 (-0.1734156E+00) number of electron 184.0000042 magnetization augmentation part 6.1679172 magnetization Broyden mixing: rms(total) = 0.13718E+00 rms(broyden)= 0.13702E+00 rms(prec ) = 0.15575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.2904 1.0815 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20046.77441307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45739754 PAW double counting = 18916.47730657 -18772.22566724 entropy T*S EENTRO = 0.02367762 eigenvalues EBANDS = -2242.30654298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61001315 eV energy without entropy = -383.63369077 energy(sigma->0) = -383.61790569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6979528E-01 (-0.2870475E-01) number of electron 184.0000042 magnetization augmentation part 6.1601269 magnetization Broyden mixing: rms(total) = 0.10501E+00 rms(broyden)= 0.10482E+00 rms(prec ) = 0.12191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 2.3094 1.0827 1.0387 0.7592 0.7592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20062.93613761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87547144 PAW double counting = 18976.05740999 -18831.77511319 entropy T*S EENTRO = 0.03441129 eigenvalues EBANDS = -2226.53448819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54021787 eV energy without entropy = -383.57462916 energy(sigma->0) = -383.55168830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2058755E-01 (-0.2877479E-01) number of electron 184.0000042 magnetization augmentation part 6.1554290 magnetization Broyden mixing: rms(total) = 0.99454E-01 rms(broyden)= 0.99254E-01 rms(prec ) = 0.11696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 2.2474 1.3251 1.0917 1.0917 0.9091 0.3756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20071.96034657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08357721 PAW double counting = 18999.93410148 -18855.62790263 entropy T*S EENTRO = 0.03940464 eigenvalues EBANDS = -2217.72669286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51963032 eV energy without entropy = -383.55903496 energy(sigma->0) = -383.53276520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2651902E-01 (-0.2266977E-01) number of electron 184.0000042 magnetization augmentation part 6.1591450 magnetization Broyden mixing: rms(total) = 0.91554E-01 rms(broyden)= 0.91284E-01 rms(prec ) = 0.10507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 2.0989 1.8338 1.0620 1.0620 0.7354 0.7354 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20086.43711568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30562415 PAW double counting = 18982.11460975 -18837.75073926 entropy T*S EENTRO = 0.04566513 eigenvalues EBANDS = -2203.50938380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49311130 eV energy without entropy = -383.53877643 energy(sigma->0) = -383.50833301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1628645E-01 (-0.1787848E-01) number of electron 184.0000042 magnetization augmentation part 6.1542248 magnetization Broyden mixing: rms(total) = 0.67759E-01 rms(broyden)= 0.67466E-01 rms(prec ) = 0.80561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1065 2.1390 2.1390 1.0971 1.0971 0.7491 0.7491 0.4410 0.4410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20096.11774714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48640188 PAW double counting = 18974.59605255 -18830.20984732 entropy T*S EENTRO = 0.04574459 eigenvalues EBANDS = -2194.01565781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47682485 eV energy without entropy = -383.52256944 energy(sigma->0) = -383.49207305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1236602E-01 (-0.2154462E-02) number of electron 184.0000042 magnetization augmentation part 6.1526060 magnetization Broyden mixing: rms(total) = 0.32860E-01 rms(broyden)= 0.32658E-01 rms(prec ) = 0.43709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 2.6258 2.6258 1.1015 1.1015 0.8960 0.8960 0.8692 0.3975 0.3975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20108.51019627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69346610 PAW double counting = 18968.39197403 -18823.97796659 entropy T*S EENTRO = 0.04390502 eigenvalues EBANDS = -2181.84386952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46445883 eV energy without entropy = -383.50836385 energy(sigma->0) = -383.47909384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2544809E-02 (-0.1298272E-02) number of electron 184.0000042 magnetization augmentation part 6.1503530 magnetization Broyden mixing: rms(total) = 0.19305E-01 rms(broyden)= 0.19261E-01 rms(prec ) = 0.26750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2211 2.9519 2.6042 1.1446 1.1446 1.0842 0.9267 0.9267 0.6067 0.4109 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20127.14824373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96548651 PAW double counting = 18944.99738886 -18800.54661348 entropy T*S EENTRO = 0.04529997 eigenvalues EBANDS = -2163.51346056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46191402 eV energy without entropy = -383.50721400 energy(sigma->0) = -383.47701401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6232515E-02 (-0.6325601E-03) number of electron 184.0000042 magnetization augmentation part 6.1487917 magnetization Broyden mixing: rms(total) = 0.19377E-01 rms(broyden)= 0.19362E-01 rms(prec ) = 0.24634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 3.4210 2.5498 1.2054 1.2054 0.9923 0.9923 0.9638 0.7628 0.7628 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20135.06475091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04847302 PAW double counting = 18930.09687283 -18785.63994695 entropy T*S EENTRO = 0.04760579 eigenvalues EBANDS = -2155.69462872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46814654 eV energy without entropy = -383.51575233 energy(sigma->0) = -383.48401514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7854410E-02 (-0.2990023E-03) number of electron 184.0000042 magnetization augmentation part 6.1484278 magnetization Broyden mixing: rms(total) = 0.17195E-01 rms(broyden)= 0.17132E-01 rms(prec ) = 0.20928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2339 3.6283 2.5272 1.2630 1.2630 1.1610 1.0198 1.0198 0.7392 0.7392 0.6324 0.4071 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20142.29334700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09822842 PAW double counting = 18912.42554216 -18767.96035343 entropy T*S EENTRO = 0.05022709 eigenvalues EBANDS = -2148.53452658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47600095 eV energy without entropy = -383.52622803 energy(sigma->0) = -383.49274331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6258606E-02 (-0.2793763E-03) number of electron 184.0000042 magnetization augmentation part 6.1479003 magnetization Broyden mixing: rms(total) = 0.12216E-01 rms(broyden)= 0.12200E-01 rms(prec ) = 0.15150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 3.8110 2.5568 1.7209 1.3642 1.0872 1.0872 0.9996 0.9996 0.8120 0.8120 0.6003 0.4060 0.4060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20146.23582959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12463666 PAW double counting = 18909.87397506 -18765.40928443 entropy T*S EENTRO = 0.05077372 eigenvalues EBANDS = -2144.62475937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48225955 eV energy without entropy = -383.53303327 energy(sigma->0) = -383.49918413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8412063E-02 (-0.3205701E-03) number of electron 184.0000042 magnetization augmentation part 6.1480985 magnetization Broyden mixing: rms(total) = 0.14249E-01 rms(broyden)= 0.14216E-01 rms(prec ) = 0.15920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2435 4.0243 2.4935 1.7643 0.8358 0.8358 1.1544 1.1544 0.9904 0.9904 0.8611 0.8611 0.6305 0.4062 0.4062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20149.87739331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13583906 PAW double counting = 18910.86348343 -18766.39872662 entropy T*S EENTRO = 0.04935811 eigenvalues EBANDS = -2141.00146069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49067162 eV energy without entropy = -383.54002972 energy(sigma->0) = -383.50712432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1259279E-03 (-0.2978736E-03) number of electron 184.0000042 magnetization augmentation part 6.1483347 magnetization Broyden mixing: rms(total) = 0.95778E-02 rms(broyden)= 0.95461E-02 rms(prec ) = 0.11580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 4.6308 2.4627 2.4627 1.0071 1.0071 1.1200 1.1200 1.1075 0.8364 0.8364 0.7966 0.7966 0.4060 0.4060 0.4686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20150.56169289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14566659 PAW double counting = 18909.33960973 -18764.87382839 entropy T*S EENTRO = 0.05054098 eigenvalues EBANDS = -2140.32907012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49054569 eV energy without entropy = -383.54108667 energy(sigma->0) = -383.50739268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7374614E-02 (-0.6625875E-04) number of electron 184.0000042 magnetization augmentation part 6.1479458 magnetization Broyden mixing: rms(total) = 0.77791E-02 rms(broyden)= 0.77745E-02 rms(prec ) = 0.90114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 5.3308 2.6633 2.3626 1.2676 1.2676 1.3350 0.7779 0.7779 1.0006 1.0006 0.8848 0.8848 0.4063 0.4063 0.6426 0.5289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20153.77504842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15707167 PAW double counting = 18911.57445030 -18767.10896923 entropy T*S EENTRO = 0.05015946 eigenvalues EBANDS = -2137.13381250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49792030 eV energy without entropy = -383.54807976 energy(sigma->0) = -383.51464012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4482392E-02 (-0.5846002E-04) number of electron 184.0000042 magnetization augmentation part 6.1479250 magnetization Broyden mixing: rms(total) = 0.44609E-02 rms(broyden)= 0.44314E-02 rms(prec ) = 0.52956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 5.7015 2.7393 2.3824 1.3631 1.3631 1.3271 1.0528 1.0528 0.8040 0.8040 0.8617 0.8617 0.6288 0.6288 0.4062 0.4062 0.5245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20155.15393125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15599561 PAW double counting = 18911.67043385 -18767.20399237 entropy T*S EENTRO = 0.04985353 eigenvalues EBANDS = -2135.75899047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50240269 eV energy without entropy = -383.55225622 energy(sigma->0) = -383.51902054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3509816E-02 (-0.1955040E-04) number of electron 184.0000042 magnetization augmentation part 6.1478016 magnetization Broyden mixing: rms(total) = 0.40095E-02 rms(broyden)= 0.40052E-02 rms(prec ) = 0.46002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 6.3491 3.0334 2.5216 1.7455 1.2463 1.2463 1.2048 1.2048 0.7725 0.7725 1.0322 0.8967 0.8967 0.4063 0.4063 0.6236 0.6236 0.5682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20155.90774758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15390296 PAW double counting = 18913.74509546 -18769.27855905 entropy T*S EENTRO = 0.04987940 eigenvalues EBANDS = -2135.00671211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50591251 eV energy without entropy = -383.55579191 energy(sigma->0) = -383.52253898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4006450E-02 (-0.2200086E-04) number of electron 184.0000042 magnetization augmentation part 6.1478795 magnetization Broyden mixing: rms(total) = 0.38987E-02 rms(broyden)= 0.38888E-02 rms(prec ) = 0.43310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4594 7.2296 3.3570 2.2359 2.2359 1.2830 1.2830 1.2712 1.0689 1.0689 0.7728 0.7728 0.8801 0.8801 0.4063 0.4063 0.6695 0.6695 0.6871 0.5515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20156.65021620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14961299 PAW double counting = 18917.51634531 -18773.04906049 entropy T*S EENTRO = 0.04986230 eigenvalues EBANDS = -2134.26469128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50991896 eV energy without entropy = -383.55978126 energy(sigma->0) = -383.52653973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1352992E-02 (-0.7228699E-05) number of electron 184.0000042 magnetization augmentation part 6.1478824 magnetization Broyden mixing: rms(total) = 0.23981E-02 rms(broyden)= 0.23926E-02 rms(prec ) = 0.26821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 7.5235 3.4367 2.3088 2.3088 1.3219 1.3219 1.2079 1.0992 1.0734 0.8080 0.8080 0.8331 0.8331 0.8363 0.8363 0.6611 0.6611 0.4063 0.4063 0.5392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20156.93397345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14670446 PAW double counting = 18916.75932230 -18772.29139148 entropy T*S EENTRO = 0.04986962 eigenvalues EBANDS = -2133.98003181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51127195 eV energy without entropy = -383.56114157 energy(sigma->0) = -383.52789516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8098229E-03 (-0.5953435E-05) number of electron 184.0000042 magnetization augmentation part 6.1478424 magnetization Broyden mixing: rms(total) = 0.12932E-02 rms(broyden)= 0.12867E-02 rms(prec ) = 0.14856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 7.6289 3.8878 2.3578 2.3578 1.4847 1.4847 1.1861 1.1861 0.8035 0.8035 1.0096 0.8697 0.8697 0.9425 0.9425 0.7702 0.7004 0.7004 0.4063 0.4063 0.5428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20157.01596127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14552567 PAW double counting = 18916.25821859 -18771.79010472 entropy T*S EENTRO = 0.05003372 eigenvalues EBANDS = -2133.89802217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51208178 eV energy without entropy = -383.56211550 energy(sigma->0) = -383.52875968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1042987E-02 (-0.5173307E-05) number of electron 184.0000042 magnetization augmentation part 6.1477446 magnetization Broyden mixing: rms(total) = 0.15366E-02 rms(broyden)= 0.15337E-02 rms(prec ) = 0.16848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 7.9425 4.3687 2.4123 2.4123 2.2027 1.2654 1.2654 1.2409 0.8236 0.8236 1.0731 1.0731 0.8100 0.8100 0.9009 0.9009 0.4063 0.4063 0.6788 0.6788 0.7127 0.5413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20157.05041252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14348061 PAW double counting = 18916.85044099 -18772.38259699 entropy T*S EENTRO = 0.05004321 eigenvalues EBANDS = -2133.86230845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51312476 eV energy without entropy = -383.56316797 energy(sigma->0) = -383.52980583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.4605580E-03 (-0.2441722E-05) number of electron 184.0000042 magnetization augmentation part 6.1476973 magnetization Broyden mixing: rms(total) = 0.86147E-03 rms(broyden)= 0.85837E-03 rms(prec ) = 0.95024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 8.1022 4.8883 2.5333 2.5333 1.5884 1.5884 1.3290 1.3290 1.0915 0.9885 0.9885 0.8193 0.8193 0.8531 0.8531 0.8986 0.8075 0.8075 0.4063 0.4063 0.6762 0.6762 0.5418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20157.10429958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14278543 PAW double counting = 18916.53226170 -18772.06448500 entropy T*S EENTRO = 0.04998152 eigenvalues EBANDS = -2133.80805781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51358532 eV energy without entropy = -383.56356685 energy(sigma->0) = -383.53024583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1710412E-03 (-0.8223850E-06) number of electron 184.0000042 magnetization augmentation part 6.1477326 magnetization Broyden mixing: rms(total) = 0.46968E-03 rms(broyden)= 0.46580E-03 rms(prec ) = 0.53133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5701 8.1969 5.0627 2.6564 2.6564 1.9458 1.9458 1.3392 1.3392 0.8187 0.8187 1.0034 1.0034 0.8266 0.8266 0.9650 0.9650 0.8712 0.8712 0.8430 0.4063 0.4063 0.6860 0.6860 0.5419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20157.12116338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14238480 PAW double counting = 18916.46596203 -18771.99816211 entropy T*S EENTRO = 0.04998538 eigenvalues EBANDS = -2133.79099149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51375636 eV energy without entropy = -383.56374174 energy(sigma->0) = -383.53041815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1466547E-03 (-0.5373351E-06) number of electron 184.0000042 magnetization augmentation part 6.1477505 magnetization Broyden mixing: rms(total) = 0.19035E-03 rms(broyden)= 0.18947E-03 rms(prec ) = 0.22739E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5939 8.3931 5.4574 3.1345 2.5404 2.0184 2.0184 1.3177 1.3177 1.0294 1.0294 0.8185 0.8185 1.0649 1.0649 0.8284 0.8284 0.8583 0.8583 0.8607 0.8607 0.4063 0.4063 0.6880 0.6880 0.5419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20157.16206420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14263276 PAW double counting = 18916.03785057 -18771.57014443 entropy T*S EENTRO = 0.04999336 eigenvalues EBANDS = -2133.75039949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51390302 eV energy without entropy = -383.56389637 energy(sigma->0) = -383.53056747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6660922E-04 (-0.2746942E-06) number of electron 184.0000042 magnetization augmentation part 6.1477548 magnetization Broyden mixing: rms(total) = 0.21636E-03 rms(broyden)= 0.21605E-03 rms(prec ) = 0.24139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6078 8.4961 5.7290 3.2782 2.3367 2.3367 1.5886 1.5886 1.4738 1.1568 1.1568 1.0439 1.0439 1.0525 1.0525 0.8186 0.8186 0.8124 0.8124 0.8419 0.8419 0.4063 0.4063 0.7970 0.6857 0.6857 0.5419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20157.17461015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14266696 PAW double counting = 18915.93920833 -18771.47149809 entropy T*S EENTRO = 0.04999736 eigenvalues EBANDS = -2133.73796245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51396963 eV energy without entropy = -383.56396699 energy(sigma->0) = -383.53063541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3066426E-04 (-0.1227524E-06) number of electron 184.0000042 magnetization augmentation part 6.1477534 magnetization Broyden mixing: rms(total) = 0.14380E-03 rms(broyden)= 0.14363E-03 rms(prec ) = 0.16302E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6445 8.6850 6.1600 3.5272 2.3715 2.3715 1.9217 1.4809 1.4809 1.5311 1.1597 1.1597 1.0592 1.0592 0.8193 0.8193 1.0734 0.8221 0.8221 0.4063 0.4063 0.8512 0.8512 0.8229 0.8229 0.6869 0.6869 0.5419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20157.18109487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14270452 PAW double counting = 18916.09488765 -18771.62712908 entropy T*S EENTRO = 0.04998882 eigenvalues EBANDS = -2133.73158574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51400029 eV energy without entropy = -383.56398911 energy(sigma->0) = -383.53066323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2741540E-04 (-0.1183452E-06) number of electron 184.0000042 magnetization augmentation part 6.1477538 magnetization Broyden mixing: rms(total) = 0.11523E-03 rms(broyden)= 0.11492E-03 rms(prec ) = 0.13013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6524 8.7540 6.2880 3.7385 2.5320 2.3230 2.3230 1.5283 1.5283 1.1994 1.1994 1.0779 1.0779 0.8191 0.8191 1.1559 1.1559 0.8199 0.8199 0.4063 0.4063 0.8944 0.8944 0.9220 0.8334 0.8334 0.6882 0.6882 0.5419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20157.18517474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14265475 PAW double counting = 18916.16075949 -18771.69298882 entropy T*S EENTRO = 0.04999479 eigenvalues EBANDS = -2133.72750158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51402771 eV energy without entropy = -383.56402249 energy(sigma->0) = -383.53069263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7986810E-05 (-0.3940325E-07) number of electron 184.0000042 magnetization augmentation part 6.1477538 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.49652281 -Hartree energ DENC = -20157.18854314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14265241 PAW double counting = 18916.11895230 -18771.65120362 entropy T*S EENTRO = 0.04999485 eigenvalues EBANDS = -2133.72411689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51403569 eV energy without entropy = -383.56403054 energy(sigma->0) = -383.53070064 -------------------------------------------------------------------------------------------------------- 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 -57.5916 2 -57.4300 3 -57.9724 4 -57.6496 5 -57.5664 6 -58.0262 7 -93.0744 8 -93.5278 9 -93.0589 10 -92.7942 11 -92.7822 12 -93.1761 13 -93.5771 14 -93.1392 15 -92.8335 16 -92.8014 17 -79.3760 18 -79.7197 19 -80.4377 20 -80.2502 21 -79.4976 22 -79.8101 23 -80.5019 24 -80.2957 25 -71.9840 26 -72.2368 27 -72.2551 28 -71.9486 29 -72.1625 30 -72.3424 31 -41.7078 32 -41.6144 33 -43.4184 34 -41.2265 35 -41.1820 36 -41.2861 37 -41.7693 38 -41.8042 39 -41.7404 40 -44.7584 41 -44.6898 42 -39.7624 43 -39.7340 44 -39.6979 45 -39.7706 46 -39.7293 47 -39.8119 48 -42.9299 49 -42.9441 50 -42.9193 51 -42.9718 52 -41.7661 53 -41.6782 54 -43.5370 55 -41.3707 56 -41.3067 57 -41.4452 58 -41.8221 59 -41.8511 60 -41.7987 61 -44.8247 62 -44.7403 63 -39.9202 64 -39.8495 65 -39.8561 66 -39.8374 67 -39.7493 68 -39.8074 69 -42.9172 70 -42.9255 71 -43.0490 72 -43.0609 E-fermi : -5.1936 XC(G=0): -1.0393 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0642 2.00000 2 -25.0119 2.00000 3 -24.5136 2.00000 4 -24.4552 2.00000 5 -24.1530 2.00000 6 -24.0693 2.00000 7 -23.6440 2.00000 8 -23.5371 2.00000 9 -20.5266 2.00000 10 -20.5121 2.00000 11 -20.3423 2.00000 12 -20.3253 2.00000 13 -19.5581 2.00000 14 -19.5426 2.00000 15 -17.2963 2.00000 16 -17.2340 2.00000 17 -16.7993 2.00000 18 -16.7062 2.00000 19 -16.3917 2.00000 20 -16.2822 2.00000 21 -13.7141 2.00000 22 -13.5978 2.00000 23 -13.3721 2.00000 24 -13.2360 2.00000 25 -12.8128 2.00000 26 -12.7714 2.00000 27 -12.5634 2.00000 28 -12.5170 2.00000 29 -12.2681 2.00000 30 -12.1425 2.00000 31 -11.7058 2.00000 32 -11.6298 2.00000 33 -11.4546 2.00000 34 -11.3604 2.00000 35 -11.3186 2.00000 36 -11.3116 2.00000 37 -10.5641 2.00000 38 -10.5218 2.00000 39 -10.2444 2.00000 40 -10.1814 2.00000 41 -10.0076 2.00000 42 -9.9303 2.00000 43 -9.8543 2.00000 44 -9.7897 2.00000 45 -9.6608 2.00000 46 -9.6305 2.00000 47 -9.5591 2.00000 48 -9.4868 2.00000 49 -9.4582 2.00000 50 -9.3902 2.00000 51 -9.2725 2.00000 52 -9.1707 2.00000 53 -9.1599 2.00000 54 -9.0992 2.00000 55 -9.0862 2.00000 56 -8.9519 2.00000 57 -8.8005 2.00000 58 -8.7269 2.00000 59 -8.6494 2.00000 60 -8.6365 2.00000 61 -8.4759 2.00000 62 -8.4510 2.00000 63 -8.2267 2.00000 64 -8.1977 2.00000 65 -8.1041 2.00000 66 -8.0789 2.00000 67 -7.9334 2.00000 68 -7.9288 2.00000 69 -7.8585 2.00000 70 -7.7967 2.00000 71 -7.5342 2.00000 72 -7.4722 2.00000 73 -7.4298 2.00000 74 -7.3559 2.00000 75 -7.1992 2.00000 76 -7.1036 2.00000 77 -7.0778 2.00000 78 -7.0460 2.00000 79 -6.8769 2.00000 80 -6.8610 2.00000 81 -6.7681 2.00000 82 -6.7365 2.00000 83 -6.7066 2.00000 84 -6.5726 2.00000 85 -6.1000 2.00000 86 -6.0442 2.00000 87 -5.9610 2.00000 88 -5.9006 2.00001 89 -5.4032 2.05882 90 -5.4012 2.05721 91 -5.3512 1.97380 92 -5.3310 1.91016 93 -0.8346 -0.00000 94 -0.7694 -0.00000 95 -0.3732 -0.00000 96 -0.3474 -0.00000 97 -0.2080 -0.00000 98 -0.1102 -0.00000 99 -0.0660 -0.00000 100 -0.0436 -0.00000 101 0.1393 0.00000 102 0.2362 0.00000 103 0.2838 0.00000 104 0.3336 0.00000 105 0.3715 0.00000 106 0.4069 0.00000 107 0.5091 0.00000 108 0.5214 0.00000 109 0.5408 0.00000 110 0.5973 0.00000 111 0.6348 0.00000 112 0.6598 0.00000 113 0.6703 0.00000 114 0.6969 0.00000 115 0.7492 0.00000 116 0.7569 0.00000 117 0.7994 0.00000 118 0.8155 0.00000 119 0.8284 0.00000 120 0.8428 0.00000 121 0.9043 0.00000 122 0.9156 0.00000 123 0.9234 0.00000 124 1.0294 0.00000 125 1.0482 0.00000 126 1.0792 0.00000 127 1.0982 0.00000 128 1.1120 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 0.004 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 -18.655 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.248 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006 -3.071 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5064.98602 3577.04533 5158.45229 590.55231 -452.81362 1366.15298 Hartree 7062.88566 5704.91580 7389.38764 492.07286 -379.77703 1323.23977 E(xc) -723.80879 -724.02561 -723.84691 0.27827 -0.29857 -0.11385 Local -14119.78630-11270.87380-14514.83333 -1074.67592 810.90618 -2691.20913 n-local -65.32977 -63.01685 -64.65908 0.03519 -0.27259 -1.22494 augment 10.97243 10.20833 10.07281 -0.35925 1.46893 -0.06136 Kinetic 2746.01461 2741.89029 2721.35597 -7.70819 20.73227 3.25649 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3033989 -11.0937579 -11.3078636 0.1952631 -0.0544237 0.0399589 in kB -2.0122277 -1.9749075 -2.0130225 0.0347607 -0.0096885 0.0071135 external PRESSURE = -2.0000526 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 ----------------------------------------------------------------------------------------------- 0.934E+02 -.310E+02 -.107E+03 -.922E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.328E+01 0.130E-03 -.329E-04 0.118E-03 0.522E+02 0.182E+03 0.273E+02 -.519E+02 -.179E+03 -.270E+02 -.315E+00 -.303E+01 -.270E+00 0.185E-03 0.748E-05 0.501E-04 0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.244E+00 0.986E-04 0.507E-04 0.269E-04 -.123E+03 -.279E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.170E+00 0.258E+01 -.938E-04 0.699E-04 -.622E-04 0.882E+02 -.526E+02 -.857E+02 -.854E+02 0.521E+02 0.844E+02 -.285E+01 0.552E+00 0.125E+01 -.309E-03 0.149E-03 -.139E-03 0.563E+02 -.147E+03 -.630E+02 -.540E+02 0.145E+03 0.617E+02 -.222E+01 0.166E+01 0.125E+01 -.729E-04 -.127E-03 0.611E-04 0.786E+02 0.546E+02 -.172E+01 -.807E+02 -.564E+02 0.129E+00 0.217E+01 0.182E+01 0.159E+01 0.218E-03 -.283E-04 0.126E-03 0.112E+03 0.230E+02 -.218E+02 -.112E+03 -.259E+02 0.234E+02 0.154E+00 0.287E+01 -.164E+01 0.732E-04 -.470E-04 0.718E-04 -.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.163E+01 -.245E+01 0.118E+01 0.388E-03 -.239E-03 0.181E-03 -.611E+02 0.938E+02 0.732E+02 0.627E+02 -.948E+02 -.740E+02 -.162E+01 0.100E+01 0.871E+00 -.145E-03 0.438E-03 0.146E-03 0.900E+01 0.161E+03 -.742E+02 -.919E+01 -.164E+03 0.756E+02 0.193E+00 0.217E+01 -.136E+01 0.493E-04 0.354E-03 -.893E-04 -.238E+02 -.478E+02 -.467E+02 0.220E+02 0.505E+02 0.471E+02 0.174E+01 -.277E+01 -.371E+00 -.126E-03 0.160E-03 -.177E-03 -.370E+02 -.868E+02 -.564E+02 0.349E+02 0.864E+02 0.590E+02 0.205E+01 0.413E+00 -.262E+01 -.998E-04 -.454E-04 -.557E-05 -.201E+03 0.101E+03 0.502E+02 0.203E+03 -.103E+03 -.516E+02 -.197E+01 0.219E+01 0.148E+01 0.250E-03 0.191E-03 -.460E-03 0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.181E+01 0.333E+00 0.161E+01 -.175E-03 -.161E-03 -.327E-03 0.831E+02 0.107E+03 -.976E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.197E+00 -.197E+01 -.787E-03 -.101E-03 -.753E-03 -.933E+02 -.651E+02 0.260E+03 0.129E+03 0.624E+02 -.270E+03 -.360E+02 0.269E+01 0.104E+02 0.259E-03 -.820E-04 0.245E-04 0.661E+02 -.555E+02 -.104E+03 -.729E+02 0.525E+02 0.121E+03 0.689E+01 0.295E+01 -.176E+02 0.471E-03 -.116E-03 0.256E-03 0.582E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.884E+01 -.162E+01 0.159E-03 -.112E-03 -.503E-04 0.227E+03 -.228E+03 -.519E+02 -.211E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.849E+01 0.114E-03 -.947E-04 0.178E-03 -.201E+02 0.263E+02 0.288E+03 0.502E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 -.186E-03 0.747E-04 -.202E-03 -.193E+03 0.454E+02 -.831E+02 0.198E+03 -.436E+02 0.979E+02 -.537E+01 -.184E+01 -.148E+02 0.418E-05 0.423E-03 -.495E-03 -.798E+02 -.115E+03 0.249E+03 0.693E+02 0.826E+02 -.254E+03 0.105E+02 0.328E+02 0.561E+01 -.101E-03 -.163E-03 -.134E-03 -.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.464E+01 -.263E+02 0.139E+02 0.234E+02 -.170E-03 -.164E-03 0.796E-05 -.184E+02 0.484E+02 -.598E+01 0.183E+02 -.500E+02 0.635E+01 0.930E-01 0.162E+01 -.370E+00 0.316E-03 0.182E-03 0.896E-04 0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.114E+01 0.153E+02 -.310E+01 0.949E-04 0.366E-04 -.130E-03 -.130E+02 -.120E+03 0.601E+02 -.743E+00 0.121E+03 -.647E+02 0.138E+02 -.180E+00 0.464E+01 -.665E-03 -.875E-05 -.126E-03 -.286E+02 0.124E+03 0.321E+00 0.275E+02 -.124E+03 0.104E+00 0.107E+01 0.619E+00 -.421E+00 -.167E-03 0.118E-04 -.818E-03 -.602E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.609E+01 0.273E-03 0.208E-03 -.472E-03 -.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.115E+01 0.589E+01 0.488E-04 -.238E-04 -.630E-04 0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 0.240E-04 -.666E-07 0.446E-04 0.788E+01 -.737E+02 -.428E+02 -.675E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.305E-04 -.629E-05 0.393E-04 0.442E+02 -.464E+02 0.773E+02 -.503E+02 0.498E+02 -.812E+02 0.613E+01 -.336E+01 0.395E+01 0.310E-04 -.875E-05 -.177E-04 0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.477E-04 0.535E-05 0.217E-04 -.375E+02 0.597E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 0.504E-04 -.140E-05 0.104E-04 0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.385E-04 -.101E-04 -.720E-05 0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.174E-04 0.838E-05 -.508E-05 0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.167E-04 0.146E-04 0.244E-04 0.189E+01 0.677E+02 0.277E+02 0.136E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.287E-04 0.871E-05 -.321E-05 0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.643E+02 -.987E+02 0.457E+01 -.402E+01 0.564E+01 0.821E-05 -.316E-05 -.386E-04 0.112E+03 0.322E+00 -.448E+02 -.119E+03 -.219E+01 0.482E+02 0.736E+01 0.187E+01 -.335E+01 -.533E-05 -.129E-04 0.435E-04 -.141E+02 -.343E+02 0.481E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.868E+00 0.286E+01 0.763E-04 -.408E-04 0.677E-04 0.639E+01 -.625E+02 -.269E+02 -.645E+01 0.649E+02 0.288E+02 0.606E-01 -.245E+01 -.189E+01 0.634E-04 -.793E-04 0.859E-05 -.168E+02 0.409E+02 -.858E+01 0.183E+02 -.431E+02 0.102E+02 -.148E+01 0.214E+01 -.159E+01 -.115E-03 0.103E-03 -.478E-04 -.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.729E+00 0.299E+01 -.284E-04 0.748E-04 0.111E-03 0.246E+02 0.596E+02 -.145E+01 -.266E+02 -.616E+02 0.200E+00 0.195E+01 0.205E+01 0.125E+01 0.475E-04 0.718E-04 0.712E-05 -.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 -.404E-04 0.875E-04 -.695E-04 0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.675E+01 -.224E+01 0.112E+01 0.120E-03 -.212E-04 0.664E-06 -.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.827E+02 -.337E+01 -.421E+01 -.473E+01 -.380E-04 -.463E-04 -.109E-03 -.451E+02 -.386E+02 0.669E+02 0.499E+02 0.407E+02 -.718E+02 -.477E+01 -.216E+01 0.493E+01 -.242E-03 -.885E-04 0.166E-03 -.571E+01 -.538E+02 -.598E+02 0.689E+01 0.570E+02 0.662E+02 -.117E+01 -.320E+01 -.633E+01 -.121E-03 -.138E-03 -.241E-03 -.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.546E+00 -.999E-01 -.523E+01 -.286E-04 0.327E-04 0.530E-05 -.926E+02 0.163E+02 -.779E+01 0.975E+02 -.181E+02 0.694E+01 -.489E+01 0.181E+01 0.846E+00 -.153E-04 0.111E-04 -.245E-04 -.348E+02 -.622E+02 0.741E+02 0.377E+02 0.691E+02 -.770E+02 -.296E+01 -.689E+01 0.289E+01 -.318E-04 -.175E-04 -.224E-04 0.163E+02 -.336E+01 -.799E+02 -.163E+02 0.237E+01 0.852E+02 0.348E-01 0.993E+00 -.528E+01 -.772E-04 0.634E-04 -.671E-05 0.465E+02 0.254E+02 0.760E+01 -.497E+02 -.290E+02 -.992E+01 0.326E+01 0.364E+01 0.233E+01 -.124E-03 0.315E-04 -.657E-04 0.424E+02 -.632E+02 -.925E+01 -.446E+02 0.680E+02 0.847E+01 0.214E+01 -.482E+01 0.780E+00 -.750E-04 0.750E-05 -.216E-04 0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 -.175E-04 -.545E-04 0.220E-04 0.472E+01 -.349E+02 -.734E+02 -.448E+01 0.355E+02 0.787E+02 -.231E+00 -.556E+00 -.532E+01 -.217E-04 -.220E-04 0.227E-04 0.626E+02 -.139E+02 -.377E+00 -.674E+02 0.116E+02 -.725E+00 0.474E+01 0.232E+01 0.110E+01 -.150E-04 -.257E-04 0.131E-04 -.346E+02 -.887E+02 0.866E+02 0.367E+02 0.950E+02 -.916E+02 -.202E+01 -.628E+01 0.504E+01 -.138E-04 -.256E-04 -.352E-04 -.367E+02 -.900E+02 -.712E+02 0.370E+02 0.960E+02 0.769E+02 -.347E+00 -.604E+01 -.570E+01 -.225E-04 -.211E-04 0.240E-04 -.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.723E+00 0.158E+00 0.298E+01 0.306E-04 0.161E-04 -.556E-04 -.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 0.967E-04 0.886E-05 -.103E-03 0.384E+02 0.423E+02 -.571E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.982E+00 -.807E-04 -.119E-04 -.571E-04 0.821E+01 0.472E+00 0.514E+02 -.875E+01 0.132E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 -.523E-04 0.217E-04 -.329E-04 0.395E+02 -.358E+01 -.262E+02 -.418E+02 0.558E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 -.202E-03 0.900E-04 -.102E-03 0.196E+02 0.561E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.390E+00 -.119E-03 -.108E-03 -.100E-03 -.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 0.912E-04 0.511E-03 0.846E-04 -.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.568E+01 0.414E+01 -.148E+01 0.409E-03 -.266E-03 0.516E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.479E+01 -.190E-04 -.234E-05 0.317E-04 -.343E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.194E+01 0.539E+01 -.430E+01 -.112E-04 0.338E-04 -.486E-04 ----------------------------------------------------------------------------------------------- 0.396E+02 -.587E+02 -.318E+02 -.568E-13 -.298E-12 0.206E-12 -.396E+02 0.587E+02 0.318E+02 -.254E-03 0.999E-03 -.358E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07554 10.58413 4.58457 0.001174 -0.000573 -0.004947 7.63410 7.97999 3.85260 -0.001262 -0.007405 0.000803 3.72788 9.15945 3.10380 0.000610 0.000875 0.000665 19.73038 12.73360 7.60519 0.000247 0.006180 0.003303 16.83214 11.57839 7.62343 -0.000450 -0.000020 -0.000671 18.23206 15.47548 7.60319 -0.001058 -0.002165 -0.003415 7.69288 9.84348 3.95718 0.000334 -0.004940 -0.000172 4.67459 10.75319 3.36982 0.003112 -0.001094 0.001713 10.43742 10.82748 5.09817 0.002976 0.007374 -0.002753 13.11310 9.53852 5.11080 0.005815 -0.001710 0.003261 10.86861 8.48581 6.96456 -0.000601 -0.004490 0.002245 18.54594 11.45632 6.88725 -0.000683 0.001552 0.002783 19.65943 14.46625 6.93173 0.003907 0.001949 -0.002369 19.45611 8.40434 6.83332 -0.001146 -0.003458 0.002427 17.50802 6.37653 5.77665 -0.002623 0.002827 0.003018 17.35506 7.29285 8.70161 0.002606 -0.002154 -0.006573 8.07056 10.50551 2.49004 -0.001449 -0.003781 -0.010743 8.89366 10.24737 5.02052 0.000074 -0.002194 -0.002089 5.40936 11.26836 1.95494 -0.005983 0.001907 -0.005077 3.61501 11.97595 3.77543 -0.010752 -0.001628 0.009358 18.47893 11.62122 5.24229 -0.003018 -0.006015 0.006345 19.13905 9.96169 7.25220 0.001894 0.006379 0.003036 19.53560 14.24963 5.27447 0.005170 -0.000236 0.003080 21.08683 15.29531 7.16668 -0.000108 0.003560 -0.004137 11.48031 9.57046 5.72371 0.003544 0.000428 -0.000033 9.99361 9.24115 8.24561 0.006110 0.001527 0.006559 13.77303 11.13276 5.20414 0.012458 -0.004827 -0.023578 18.09517 7.36061 7.10431 -0.001689 0.001282 0.003200 18.41034 7.66839 10.00628 -0.004302 0.008695 0.004107 18.55880 5.12240 5.21694 -0.007196 -0.006396 0.010211 5.72667 10.01173 5.46137 0.000496 0.003011 0.001326 6.31099 11.60095 4.94658 0.000620 -0.000183 -0.002546 7.30529 10.90877 2.02855 0.002133 -0.003186 0.001411 7.47940 7.51974 4.83998 -0.002876 -0.001694 0.002171 8.58569 7.59909 3.45126 -0.003290 -0.001121 0.000226 6.83072 7.63847 3.18221 -0.002004 -0.001896 -0.001067 2.93244 9.28375 2.35296 -0.000423 0.001645 0.000178 3.26173 8.80506 4.03671 -0.002588 0.001846 -0.000310 4.39981 8.36299 2.74966 -0.004264 -0.001215 0.000233 4.85448 11.73226 1.30802 0.000898 -0.000596 0.002327 2.76280 11.72835 4.16540 0.012163 -0.000773 -0.004035 10.92933 11.22822 3.75028 0.002114 -0.000002 0.003666 10.40291 12.00476 6.01419 -0.002514 -0.004197 -0.002056 13.83249 8.48905 5.89870 -0.001665 -0.001490 -0.002158 13.17564 9.19198 3.65889 -0.000604 0.001279 0.001424 9.92421 7.50286 6.36042 0.001622 -0.000585 -0.003300 12.05243 7.80048 7.55383 0.000863 0.000026 -0.000726 9.04520 9.57082 8.08139 -0.007893 -0.003102 -0.005519 10.47316 9.84995 8.90548 -0.004508 -0.002354 -0.004147 14.45831 11.43174 4.51317 -0.007631 -0.005722 0.009734 13.94854 11.57663 6.10236 0.005548 0.004828 0.014672 19.60735 12.76409 8.70154 0.001778 0.003719 -0.000411 20.75263 12.35889 7.41809 0.001344 0.003672 -0.003073 18.84663 12.46867 4.91416 0.003077 0.002275 0.000346 16.83553 11.38016 8.70578 -0.001808 0.001249 0.001706 16.16970 10.83951 7.14669 0.001589 -0.001447 0.004204 16.39860 12.57734 7.46011 -0.000198 -0.002940 0.000075 18.20943 16.48388 7.16235 -0.001511 0.006586 -0.001277 18.29412 15.58565 8.69736 0.002624 0.001817 -0.002365 17.26999 14.99224 7.37584 -0.003812 0.001883 0.000521 19.77287 14.99885 4.70546 0.004429 0.000199 -0.001064 21.09834 15.99463 7.83729 -0.002041 0.006670 0.006290 19.80142 8.30254 5.38195 0.002083 0.002099 0.002283 20.63128 7.99552 7.65533 0.001360 -0.000308 0.002528 16.25468 5.73655 6.26940 0.000571 0.005117 0.000378 17.26333 7.23291 4.58266 -0.000549 0.004179 -0.001698 16.23808 8.27976 8.79483 -0.002603 -0.007099 0.001369 16.83992 5.90382 8.87664 0.003512 -0.004519 -0.001208 18.60802 8.64068 10.22905 -0.003815 -0.001969 -0.003038 19.22158 7.08740 10.20282 0.004104 -0.003611 0.001919 19.29651 5.34316 4.55234 0.002241 0.001697 -0.008767 18.84458 4.36555 5.83459 -0.006285 0.004765 -0.009777 ----------------------------------------------------------------------------------- total drift: -0.002718 -0.020274 -0.001920 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5140356920 eV energy without entropy= -383.5640305401 energy(sigma->0) = -383.53070064 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.504 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 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 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.896 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 4.199 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 3.212 28 0.975 2.195 0.006 3.175 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 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- 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): 721.768 User time (sec): 650.070 System time (sec): 71.698 Elapsed time (sec): 722.902 Maximum memory used (kb): 1305432. Average memory used (kb): N/A Minor page faults: 376588 Major page faults: 0 Voluntary context switches: 11770