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 11:11:59 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.254 0.398 0.257- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.491 0.263- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.156 0.538 0.224- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.421 0.457- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.583 0.320 0.385- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.579 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.523 0.164- 33 0.98 7 1.65 18 0.297 0.512 0.333- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.67 20 0.121 0.599 0.253- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.639 0.499 0.485- 14 1.64 12 1.65 23 0.653 0.712 0.351- 61 0.97 13 1.68 24 0.703 0.767 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.461 0.549- 48 1.02 49 1.02 11 1.73 27 0.460 0.556 0.348- 51 1.01 50 1.02 10 1.73 28 0.603 0.369 0.474- 14 1.74 15 1.75 16 1.76 29 0.613 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.618 0.257 0.347- 71 1.01 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.227 0.381 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.183- 3 1.10 40 0.161 0.587 0.087- 19 0.97 41 0.092 0.585 0.278- 20 0.97 42 0.365 0.562 0.250- 9 1.49 43 0.346 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.423- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.478 0.538- 26 1.02 49 0.348 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.02 51 0.466 0.579 0.407- 27 1.01 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.11 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.541 0.478- 5 1.10 57 0.546 0.628 0.497- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.579- 6 1.10 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.801 0.523- 24 0.97 63 0.660 0.416 0.360- 14 1.49 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.412 0.587- 16 1.49 68 0.562 0.294 0.591- 16 1.49 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.681- 29 1.02 71 0.642 0.267 0.302- 30 1.01 72 0.627 0.218 0.387- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202857310 0.529169490 0.304941100 0.254210130 0.398304650 0.257071010 0.124063840 0.458116970 0.207050050 0.657744680 0.637529430 0.507164610 0.561004220 0.578768840 0.509023220 0.607599460 0.774298540 0.506022480 0.256483900 0.491429690 0.263173680 0.155939080 0.537534500 0.224451880 0.348122280 0.541344670 0.339716240 0.437353880 0.476700330 0.341098510 0.362468170 0.424207270 0.464216080 0.618335750 0.573130890 0.460207940 0.655472140 0.724130590 0.461673090 0.648742850 0.420659710 0.456512500 0.583427270 0.319578550 0.385241740 0.578509940 0.363980780 0.580190090 0.268790890 0.523371350 0.164496810 0.296856610 0.511727420 0.333275690 0.180015330 0.563190150 0.129767100 0.120910460 0.598502230 0.253228080 0.615926620 0.580946830 0.350433290 0.638586050 0.498658490 0.484729820 0.652516080 0.712280040 0.351221470 0.702571850 0.766618180 0.477508940 0.383012830 0.478858250 0.382121160 0.332840730 0.461470140 0.549449820 0.459832010 0.556058500 0.347749470 0.603200040 0.368535830 0.473876900 0.613332000 0.383314550 0.667451180 0.618148870 0.256651050 0.347288710 0.191051780 0.501165290 0.363746000 0.210702530 0.580130600 0.328515410 0.243534050 0.545062610 0.134730830 0.248918720 0.375301820 0.322860130 0.285870260 0.379026500 0.230372730 0.227416990 0.381448530 0.212265930 0.097645320 0.464807940 0.156885380 0.108309800 0.440789850 0.269238990 0.146102670 0.417839570 0.183496370 0.161453540 0.586988320 0.087187490 0.092210420 0.585447900 0.278201820 0.364800600 0.561817070 0.250404270 0.346397230 0.600018370 0.400924130 0.461033840 0.423589820 0.392976690 0.439167940 0.459655890 0.244322210 0.331140980 0.375148380 0.423217480 0.401897140 0.389871800 0.503321740 0.301256920 0.477503830 0.537779440 0.348468150 0.492700470 0.593185780 0.482456430 0.571288800 0.300931200 0.465672780 0.578585180 0.406982750 0.654013170 0.639143360 0.580334700 0.691827860 0.619065030 0.493916440 0.628371730 0.622976110 0.328039750 0.560745690 0.569433900 0.581311570 0.539108720 0.541434250 0.477540640 0.546322050 0.628447330 0.497306420 0.606717010 0.824870670 0.477163870 0.610116200 0.779654220 0.578940400 0.575386380 0.750248020 0.491856080 0.659854930 0.749947530 0.313246810 0.702959050 0.800525890 0.523397190 0.660259690 0.415594710 0.359779510 0.687794870 0.399711860 0.511295550 0.541595620 0.288040860 0.418209360 0.575381670 0.362420070 0.305528350 0.540659900 0.412294120 0.586800910 0.562050460 0.294045060 0.591426230 0.619870870 0.432296050 0.681254490 0.640592020 0.354771830 0.680697300 0.642372900 0.267233650 0.302363890 0.627293750 0.217892170 0.387499420 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) 0.20285731 0.52916949 0.30494110 0.25421013 0.39830465 0.25707101 0.12406384 0.45811697 0.20705005 0.65774468 0.63752943 0.50716461 0.56100422 0.57876884 0.50902322 0.60759946 0.77429854 0.50602248 0.25648390 0.49142969 0.26317368 0.15593908 0.53753450 0.22445188 0.34812228 0.54134467 0.33971624 0.43735388 0.47670033 0.34109851 0.36246817 0.42420727 0.46421608 0.61833575 0.57313089 0.46020794 0.65547214 0.72413059 0.46167309 0.64874285 0.42065971 0.45651250 0.58342727 0.31957855 0.38524174 0.57850994 0.36398078 0.58019009 0.26879089 0.52337135 0.16449681 0.29685661 0.51172742 0.33327569 0.18001533 0.56319015 0.12976710 0.12091046 0.59850223 0.25322808 0.61592662 0.58094683 0.35043329 0.63858605 0.49865849 0.48472982 0.65251608 0.71228004 0.35122147 0.70257185 0.76661818 0.47750894 0.38301283 0.47885825 0.38212116 0.33284073 0.46147014 0.54944982 0.45983201 0.55605850 0.34774947 0.60320004 0.36853583 0.47387690 0.61333200 0.38331455 0.66745118 0.61814887 0.25665105 0.34728871 0.19105178 0.50116529 0.36374600 0.21070253 0.58013060 0.32851541 0.24353405 0.54506261 0.13473083 0.24891872 0.37530182 0.32286013 0.28587026 0.37902650 0.23037273 0.22741699 0.38144853 0.21226593 0.09764532 0.46480794 0.15688538 0.10830980 0.44078985 0.26923899 0.14610267 0.41783957 0.18349637 0.16145354 0.58698832 0.08718749 0.09221042 0.58544790 0.27820182 0.36480060 0.56181707 0.25040427 0.34639723 0.60001837 0.40092413 0.46103384 0.42358982 0.39297669 0.43916794 0.45965589 0.24432221 0.33114098 0.37514838 0.42321748 0.40189714 0.38987180 0.50332174 0.30125692 0.47750383 0.53777944 0.34846815 0.49270047 0.59318578 0.48245643 0.57128880 0.30093120 0.46567278 0.57858518 0.40698275 0.65401317 0.63914336 0.58033470 0.69182786 0.61906503 0.49391644 0.62837173 0.62297611 0.32803975 0.56074569 0.56943390 0.58131157 0.53910872 0.54143425 0.47754064 0.54632205 0.62844733 0.49730642 0.60671701 0.82487067 0.47716387 0.61011620 0.77965422 0.57894040 0.57538638 0.75024802 0.49185608 0.65985493 0.74994753 0.31324681 0.70295905 0.80052589 0.52339719 0.66025969 0.41559471 0.35977951 0.68779487 0.39971186 0.51129555 0.54159562 0.28804086 0.41820936 0.57538167 0.36242007 0.30552835 0.54065990 0.41229412 0.58680091 0.56205046 0.29404506 0.59142623 0.61987087 0.43229605 0.68125449 0.64059202 0.35477183 0.68069730 0.64237290 0.26723365 0.30236389 0.62729375 0.21789217 0.38749942 position of ions in cartesian coordinates (Angst): 6.08571930 10.58338980 4.57411650 7.62630390 7.96609300 3.85606515 3.72191520 9.16233940 3.10575075 19.73234040 12.75058860 7.60746915 16.83012660 11.57537680 7.63534830 18.22798380 15.48597080 7.59033720 7.69451700 9.82859380 3.94760520 4.67817240 10.75069000 3.36677820 10.44366840 10.82689340 5.09574360 13.12061640 9.53400660 5.11647765 10.87404510 8.48414540 6.96324120 18.55007250 11.46261780 6.90311910 19.66416420 14.48261180 6.92509635 19.46228550 8.41319420 6.84768750 17.50281810 6.39157100 5.77862610 17.35529820 7.27961560 8.70285135 8.06372670 10.46742700 2.46745215 8.90569830 10.23454840 4.99913535 5.40045990 11.26380300 1.94650650 3.62731380 11.97004460 3.79842120 18.47779860 11.61893660 5.25649935 19.15758150 9.97316980 7.27094730 19.57548240 14.24560080 5.26832205 21.07715550 15.33236360 7.16263410 11.49038490 9.57716500 5.73181740 9.98522190 9.22940280 8.24174730 13.79496030 11.12117000 5.21624205 18.09600120 7.37071660 7.10815350 18.39996000 7.66629100 10.01176770 18.54446610 5.13302100 5.20933065 5.73155340 10.02330580 5.45619000 6.32107590 11.60261200 4.92773115 7.30602150 10.90125220 2.02096245 7.46756160 7.50603640 4.84290195 8.57610780 7.58053000 3.45559095 6.82250970 7.62897060 3.18398895 2.92935960 9.29615880 2.35328070 3.24929400 8.81579700 4.03858485 4.38308010 8.35679140 2.75244555 4.84360620 11.73976640 1.30781235 2.76631260 11.70895800 4.17302730 10.94401800 11.23634140 3.75606405 10.39191690 12.00036740 6.01386195 13.83101520 8.47179640 5.89465035 13.17503820 9.19311780 3.66483315 9.93422940 7.50296760 6.34826220 12.05691420 7.79743600 7.54982610 9.03770760 9.55007660 8.06669160 10.45404450 9.85400940 8.89778670 14.47369290 11.42577600 4.51396800 13.97018340 11.57170360 6.10474125 19.62039510 12.78286720 8.70502050 20.75483580 12.38130060 7.40874660 18.85115190 12.45952220 4.92059625 16.82237070 11.38867800 8.71967355 16.17326160 10.82868500 7.16310960 16.38966150 12.56894660 7.45959630 18.20151030 16.49741340 7.15745805 18.30348600 15.59308440 8.68410600 17.26159140 15.00496040 7.37784120 19.79564790 14.99895060 4.69870215 21.08877150 16.01051780 7.85095785 19.80779070 8.31189420 5.39669265 20.63384610 7.99423720 7.66943325 16.24786860 5.76081720 6.27314040 17.26145010 7.24840140 4.58292525 16.21979700 8.24588240 8.80201365 16.86151380 5.88090120 8.87139345 18.59612610 8.64592100 10.21881735 19.21776060 7.09543660 10.21045950 19.27118700 5.34467300 4.53545835 18.81881250 4.35784340 5.81249130 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2382 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447213E+04 (-0.4418997E+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 = 13784.94129598 -Hartree energ DENC = -19303.95734013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68907023 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02092805 eigenvalues EBANDS = -1103.33072358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.21318274 eV energy without entropy = 1447.19225469 energy(sigma->0) = 1447.20620672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223228E+04 (-0.1146155E+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 = 13784.94129598 -Hartree energ DENC = -19303.95734013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68907023 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02812329 eigenvalues EBANDS = -2326.56543818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 223.98566337 eV energy without entropy = 223.95754009 energy(sigma->0) = 223.97628894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871250E+03 (-0.5837521E+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 = 13784.94129598 -Hartree energ DENC = -19303.95734013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68907023 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03025218 eigenvalues EBANDS = -2913.69258055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.13935009 eV energy without entropy = -363.16960228 energy(sigma->0) = -363.14943416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7036923E+02 (-0.7009715E+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 = 13784.94129598 -Hartree energ DENC = -19303.95734013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68907023 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03893970 eigenvalues EBANDS = -2984.07049929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50858132 eV energy without entropy = -433.54752102 energy(sigma->0) = -433.52156122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573623E+01 (-0.1571133E+01) number of electron 184.0000025 magnetization augmentation part 8.2858787 magnetization Broyden mixing: rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -19303.95734013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68907023 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03912071 eigenvalues EBANDS = -2985.64430370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08220472 eV energy without entropy = -435.12132543 energy(sigma->0) = -435.09524495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598439E+02 (-0.1482332E+02) number of electron 184.0000017 magnetization augmentation part 6.3910456 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -19732.80764574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.00817298 PAW double counting = 10119.39428286 -9973.90083328 entropy T*S EENTRO = 0.04568300 eigenvalues EBANDS = -2531.02047841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09781700 eV energy without entropy = -389.14350000 energy(sigma->0) = -389.11304467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475043E+01 (-0.1328988E+01) number of electron 184.0000015 magnetization augmentation part 6.0988089 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -19875.36802926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.22278385 PAW double counting = 15007.60751324 -14862.83227158 entropy T*S EENTRO = 0.02809385 eigenvalues EBANDS = -2392.46386608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62277440 eV energy without entropy = -385.65086825 energy(sigma->0) = -385.63213901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1470987E+01 (-0.2227574E+00) number of electron 184.0000016 magnetization augmentation part 6.1948998 magnetization Broyden mixing: rms(total) = 0.43174E+00 rms(broyden)= 0.43167E+00 rms(prec ) = 0.45115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 2.2757 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -19948.60359750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.21863113 PAW double counting = 17224.88108585 -17080.31566169 entropy T*S EENTRO = 0.03319226 eigenvalues EBANDS = -2321.54843903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15178740 eV energy without entropy = -384.18497966 energy(sigma->0) = -384.16285149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5473578E+00 (-0.1559375E+00) number of electron 184.0000016 magnetization augmentation part 6.1680547 magnetization Broyden mixing: rms(total) = 0.12596E+00 rms(broyden)= 0.12582E+00 rms(prec ) = 0.14429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 2.2969 1.0758 0.9459 0.9459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20031.35129619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42150826 PAW double counting = 18907.62579199 -18763.36719445 entropy T*S EENTRO = 0.01708465 eigenvalues EBANDS = -2242.13332543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60442959 eV energy without entropy = -383.62151424 energy(sigma->0) = -383.61012447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7791561E-01 (-0.1501662E-01) number of electron 184.0000016 magnetization augmentation part 6.1580475 magnetization Broyden mixing: rms(total) = 0.94496E-01 rms(broyden)= 0.94456E-01 rms(prec ) = 0.11130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 2.2678 1.2076 0.9623 1.0189 1.0189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20048.41063427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87307237 PAW double counting = 18973.17345327 -18828.88596392 entropy T*S EENTRO = 0.03645485 eigenvalues EBANDS = -2225.49589785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52651398 eV energy without entropy = -383.56296883 energy(sigma->0) = -383.53866559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2404706E-01 (-0.1666093E-01) number of electron 184.0000016 magnetization augmentation part 6.1580245 magnetization Broyden mixing: rms(total) = 0.85307E-01 rms(broyden)= 0.85116E-01 rms(prec ) = 0.99891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 2.2298 1.4728 1.0311 1.0311 0.7723 0.7723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20063.19998868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13145358 PAW double counting = 18971.42401845 -18827.08038544 entropy T*S EENTRO = 0.04031341 eigenvalues EBANDS = -2211.00087982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50246692 eV energy without entropy = -383.54278033 energy(sigma->0) = -383.51590472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2103147E-01 (-0.1725520E-01) number of electron 184.0000016 magnetization augmentation part 6.1532532 magnetization Broyden mixing: rms(total) = 0.67154E-01 rms(broyden)= 0.66932E-01 rms(prec ) = 0.81135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1094 2.2581 1.3930 0.9567 0.9567 0.9038 0.9038 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20073.21408531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33741951 PAW double counting = 18972.81401474 -18828.44823026 entropy T*S EENTRO = 0.04248023 eigenvalues EBANDS = -2201.19603595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48143545 eV energy without entropy = -383.52391568 energy(sigma->0) = -383.49559553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4133192E-02 (-0.9562023E-02) number of electron 184.0000016 magnetization augmentation part 6.1497636 magnetization Broyden mixing: rms(total) = 0.70938E-01 rms(broyden)= 0.70744E-01 rms(prec ) = 0.84906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1470 2.2645 2.2645 1.1055 1.1055 0.7853 0.7853 0.5019 0.3632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20077.21642770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41231070 PAW double counting = 18976.76613709 -18832.39367898 entropy T*S EENTRO = 0.04234018 eigenvalues EBANDS = -2197.27098512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47730226 eV energy without entropy = -383.51964244 energy(sigma->0) = -383.49141565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1545217E-01 (-0.1132296E-01) number of electron 184.0000016 magnetization augmentation part 6.1523563 magnetization Broyden mixing: rms(total) = 0.43708E-01 rms(broyden)= 0.43405E-01 rms(prec ) = 0.53707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 2.7912 2.6527 1.0887 1.0887 0.9316 0.8794 0.8794 0.3399 0.3399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20096.36179734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70474252 PAW double counting = 18951.28326001 -18806.85335470 entropy T*S EENTRO = 0.04234622 eigenvalues EBANDS = -2178.46004839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46185009 eV energy without entropy = -383.50419631 energy(sigma->0) = -383.47596550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4131191E-02 (-0.1279045E-02) number of electron 184.0000016 magnetization augmentation part 6.1504818 magnetization Broyden mixing: rms(total) = 0.29859E-01 rms(broyden)= 0.29856E-01 rms(prec ) = 0.36248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2495 3.2657 2.5173 1.0370 1.0370 1.0991 1.1003 1.1003 0.6033 0.3675 0.3675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20112.36781125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94008317 PAW double counting = 18930.92237140 -18786.46147271 entropy T*S EENTRO = 0.04206019 eigenvalues EBANDS = -2162.71595128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45771890 eV energy without entropy = -383.49977909 energy(sigma->0) = -383.47173897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9134230E-02 (-0.7958468E-03) number of electron 184.0000016 magnetization augmentation part 6.1472019 magnetization Broyden mixing: rms(total) = 0.14809E-01 rms(broyden)= 0.14684E-01 rms(prec ) = 0.19616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 3.7971 2.4610 1.5536 0.9792 0.9792 1.1358 1.1358 0.9229 0.7326 0.3605 0.3605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20122.88241275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05116674 PAW double counting = 18913.68960024 -18769.22592565 entropy T*S EENTRO = 0.04260593 eigenvalues EBANDS = -2152.32488921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46685313 eV energy without entropy = -383.50945906 energy(sigma->0) = -383.48105511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1270905E-01 (-0.4479215E-03) number of electron 184.0000016 magnetization augmentation part 6.1462569 magnetization Broyden mixing: rms(total) = 0.23128E-01 rms(broyden)= 0.23089E-01 rms(prec ) = 0.26291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 4.0694 2.3500 2.3500 1.0818 1.0818 1.1255 1.1255 0.8229 0.8229 0.7990 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20131.53240354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10912658 PAW double counting = 18899.66093062 -18755.19349279 entropy T*S EENTRO = 0.04338414 eigenvalues EBANDS = -2143.75010875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47956218 eV energy without entropy = -383.52294631 energy(sigma->0) = -383.49402356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8744770E-02 (-0.2095459E-03) number of electron 184.0000016 magnetization augmentation part 6.1469539 magnetization Broyden mixing: rms(total) = 0.94229E-02 rms(broyden)= 0.93863E-02 rms(prec ) = 0.10929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 4.7340 2.4275 2.4275 1.1039 1.1039 1.1482 1.0690 1.0690 0.8479 0.8479 0.6552 0.3604 0.3604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20135.73106651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12217969 PAW double counting = 18899.55194740 -18755.08389453 entropy T*S EENTRO = 0.04373412 eigenvalues EBANDS = -2139.57420870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48830695 eV energy without entropy = -383.53204106 energy(sigma->0) = -383.50288499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5282048E-02 (-0.5637029E-04) number of electron 184.0000016 magnetization augmentation part 6.1472310 magnetization Broyden mixing: rms(total) = 0.78321E-02 rms(broyden)= 0.78300E-02 rms(prec ) = 0.90683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 5.4877 2.7501 2.4507 1.0382 1.0382 1.1689 1.1581 1.1581 1.0135 1.0135 0.7608 0.7608 0.3604 0.3604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20138.05858744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12553774 PAW double counting = 18898.33935180 -18753.86884971 entropy T*S EENTRO = 0.04444652 eigenvalues EBANDS = -2137.25848949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49358899 eV energy without entropy = -383.53803551 energy(sigma->0) = -383.50840450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6851684E-02 (-0.5510302E-04) number of electron 184.0000016 magnetization augmentation part 6.1470750 magnetization Broyden mixing: rms(total) = 0.50303E-02 rms(broyden)= 0.50086E-02 rms(prec ) = 0.61370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 5.9090 2.8301 2.4290 1.2213 1.2213 1.2061 1.0324 1.0324 1.0261 1.0261 0.7863 0.7863 0.6306 0.3604 0.3604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20140.02145549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12609282 PAW double counting = 18902.68453394 -18758.21351814 entropy T*S EENTRO = 0.04567153 eigenvalues EBANDS = -2135.30476692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50044068 eV energy without entropy = -383.54611220 energy(sigma->0) = -383.51566452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2638061E-02 (-0.3086206E-04) number of electron 184.0000016 magnetization augmentation part 6.1470887 magnetization Broyden mixing: rms(total) = 0.40205E-02 rms(broyden)= 0.40119E-02 rms(prec ) = 0.50407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 5.9095 2.8100 2.4327 1.2599 1.2599 1.2150 1.0339 1.0339 0.9658 0.9658 0.8495 0.8495 0.6585 0.3604 0.3604 0.4211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20140.52246440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12269929 PAW double counting = 18903.59045780 -18759.11889363 entropy T*S EENTRO = 0.04666701 eigenvalues EBANDS = -2134.80454640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50307874 eV energy without entropy = -383.54974575 energy(sigma->0) = -383.51863441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2074216E-03 (-0.5420497E-05) number of electron 184.0000016 magnetization augmentation part 6.1471551 magnetization Broyden mixing: rms(total) = 0.40458E-02 rms(broyden)= 0.40453E-02 rms(prec ) = 0.50310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 5.9186 2.7976 2.4338 1.2533 1.2533 1.1988 1.0393 1.0393 0.9723 0.9723 0.8384 0.8384 0.6497 0.3604 0.3604 0.6034 0.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20140.51940532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12315271 PAW double counting = 18903.46946770 -18758.99787796 entropy T*S EENTRO = 0.04649173 eigenvalues EBANDS = -2134.80770175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50287132 eV energy without entropy = -383.54936305 energy(sigma->0) = -383.51836856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) : 0.8958972E-04 (-0.4291004E-06) number of electron 184.0000016 magnetization augmentation part 6.1471633 magnetization Broyden mixing: rms(total) = 0.40596E-02 rms(broyden)= 0.40594E-02 rms(prec ) = 0.50699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 6.0317 2.7892 2.4643 1.6231 1.2346 1.2346 1.1258 1.1258 1.1615 0.7784 0.7784 0.9018 0.9018 0.8104 0.8104 0.3604 0.3604 0.6233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20140.53253451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12368325 PAW double counting = 18903.48791481 -18759.01633806 entropy T*S EENTRO = 0.04638815 eigenvalues EBANDS = -2134.79489693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50278173 eV energy without entropy = -383.54916987 energy(sigma->0) = -383.51824444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.4659779E-03 (-0.1586388E-04) number of electron 184.0000016 magnetization augmentation part 6.1470686 magnetization Broyden mixing: rms(total) = 0.43453E-02 rms(broyden)= 0.43404E-02 rms(prec ) = 0.51089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 6.5602 2.3838 2.9372 2.3684 1.5995 1.3775 1.3775 1.0555 1.0555 0.8851 0.8851 0.9322 0.9322 0.8253 0.8253 0.3604 0.3604 0.6827 0.5595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20140.74576540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12618201 PAW double counting = 18905.44821404 -18760.97708485 entropy T*S EENTRO = 0.04527210 eigenvalues EBANDS = -2134.58306720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50324771 eV energy without entropy = -383.54851981 energy(sigma->0) = -383.51833841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3446762E-02 (-0.5819267E-04) number of electron 184.0000016 magnetization augmentation part 6.1471998 magnetization Broyden mixing: rms(total) = 0.67783E-02 rms(broyden)= 0.67726E-02 rms(prec ) = 0.70586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 6.6400 2.6164 3.0638 2.3314 1.6425 1.3723 1.3723 1.0495 1.0495 1.0565 1.0565 0.8335 0.8335 0.7930 0.7930 0.3604 0.3604 0.6732 0.6732 0.5789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.24171475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12057211 PAW double counting = 18909.02676486 -18764.55524437 entropy T*S EENTRO = 0.04363379 eigenvalues EBANDS = -2134.08370768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50669447 eV energy without entropy = -383.55032826 energy(sigma->0) = -383.52123906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1193961E-02 (-0.2470877E-04) number of electron 184.0000016 magnetization augmentation part 6.1468852 magnetization Broyden mixing: rms(total) = 0.87741E-02 rms(broyden)= 0.87730E-02 rms(prec ) = 0.89804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 6.8367 2.8896 3.1381 2.2232 1.8287 1.0452 1.0452 1.3134 1.3134 1.0442 1.0442 0.9361 0.9361 0.8758 0.8758 0.3604 0.3604 0.6414 0.6414 0.6266 0.6872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.35377714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11911455 PAW double counting = 18909.24592286 -18764.77457943 entropy T*S EENTRO = 0.04310375 eigenvalues EBANDS = -2133.97067459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50788843 eV energy without entropy = -383.55099217 energy(sigma->0) = -383.52225634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6445894E-03 (-0.4194370E-05) number of electron 184.0000016 magnetization augmentation part 6.1469847 magnetization Broyden mixing: rms(total) = 0.81680E-02 rms(broyden)= 0.81665E-02 rms(prec ) = 0.83170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 6.9555 3.2342 3.1933 2.2415 1.6649 1.6649 1.8153 1.1646 1.1646 1.0123 1.0123 1.0538 1.0538 0.8669 0.8669 0.6821 0.6821 0.3604 0.3604 0.6730 0.6296 0.6296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.46995749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11745015 PAW double counting = 18908.62413066 -18764.15234082 entropy T*S EENTRO = 0.04237027 eigenvalues EBANDS = -2133.85318736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50853302 eV energy without entropy = -383.55090329 energy(sigma->0) = -383.52265644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8232754E-03 (-0.1293936E-04) number of electron 184.0000016 magnetization augmentation part 6.1470007 magnetization Broyden mixing: rms(total) = 0.60037E-02 rms(broyden)= 0.60002E-02 rms(prec ) = 0.61322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 6.9675 3.4283 3.2276 2.2852 1.8953 1.8953 1.6133 1.2322 1.2322 1.0371 1.0371 1.1007 1.1007 0.7937 0.7937 0.8415 0.8415 0.3604 0.3604 0.6637 0.6637 0.6612 0.6196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.55688977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11604784 PAW double counting = 18906.97637436 -18762.50423795 entropy T*S EENTRO = 0.04113105 eigenvalues EBANDS = -2133.76478340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50935629 eV energy without entropy = -383.55048734 energy(sigma->0) = -383.52306664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.7067928E-03 (-0.2819909E-04) number of electron 184.0000016 magnetization augmentation part 6.1469760 magnetization Broyden mixing: rms(total) = 0.56582E-02 rms(broyden)= 0.56562E-02 rms(prec ) = 0.58243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 6.9693 3.5184 3.2053 2.0322 2.0322 2.2913 1.5385 1.2554 1.2554 1.0356 1.0356 1.0846 1.0846 0.8228 0.8228 0.8500 0.8500 0.3604 0.3604 0.6288 0.6288 0.6651 0.6049 0.3565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.61318920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11528630 PAW double counting = 18906.41950245 -18761.94755837 entropy T*S EENTRO = 0.04011020 eigenvalues EBANDS = -2133.70721603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51006309 eV energy without entropy = -383.55017328 energy(sigma->0) = -383.52343315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.2539536E-03 (-0.1423648E-04) number of electron 184.0000016 magnetization augmentation part 6.1469810 magnetization Broyden mixing: rms(total) = 0.63936E-02 rms(broyden)= 0.63929E-02 rms(prec ) = 0.65963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 7.0314 3.5668 3.2768 2.2916 1.8569 1.8569 1.7511 1.2599 1.2599 1.0516 1.0516 1.0452 1.0452 0.7543 0.7543 0.8608 0.8608 0.3604 0.3604 0.6444 0.6444 0.6655 0.6523 0.5881 0.5881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.63591367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11503618 PAW double counting = 18906.07284830 -18761.60084470 entropy T*S EENTRO = 0.03964202 eigenvalues EBANDS = -2133.68408675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51031704 eV energy without entropy = -383.54995906 energy(sigma->0) = -383.52353105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9686426E-04 (-0.3766622E-05) number of electron 184.0000016 magnetization augmentation part 6.1469920 magnetization Broyden mixing: rms(total) = 0.81702E-02 rms(broyden)= 0.81701E-02 rms(prec ) = 0.83628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 7.0437 3.4640 3.2760 2.2575 1.9591 1.9591 1.7612 0.7170 1.3369 1.3369 1.0405 1.0405 0.8992 0.8992 1.0022 1.0022 0.8573 0.8573 0.6787 0.6787 0.3604 0.3604 0.6547 0.6547 0.6172 0.6172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.65675167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11502631 PAW double counting = 18907.04292410 -18762.57106436 entropy T*S EENTRO = 0.03955885 eigenvalues EBANDS = -2133.66310871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51041390 eV energy without entropy = -383.54997276 energy(sigma->0) = -383.52360019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5176251E-03 (-0.4048371E-05) number of electron 184.0000016 magnetization augmentation part 6.1470474 magnetization Broyden mixing: rms(total) = 0.66237E-02 rms(broyden)= 0.66234E-02 rms(prec ) = 0.68031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4958 7.4237 3.5985 2.4914 2.4914 2.3183 1.8918 1.8918 1.8145 1.8145 1.4000 1.0616 1.0616 1.0368 1.0368 1.0050 1.0050 0.7776 0.7776 0.8324 0.8324 0.3604 0.3604 0.6244 0.6244 0.6923 0.6361 0.5265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.65125455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11307603 PAW double counting = 18905.89297043 -18761.42079820 entropy T*S EENTRO = 0.03994230 eigenvalues EBANDS = -2133.66786912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51093153 eV energy without entropy = -383.55087383 energy(sigma->0) = -383.52424563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1065395E-02 (-0.1211855E-03) number of electron 184.0000016 magnetization augmentation part 6.1469741 magnetization Broyden mixing: rms(total) = 0.50254E-02 rms(broyden)= 0.50129E-02 rms(prec ) = 0.52237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 7.4461 3.6174 2.6055 2.6055 2.2561 1.8328 1.8328 1.8568 1.8568 1.4152 1.0592 1.0592 0.9695 0.9695 0.9928 0.9928 0.7845 0.7845 0.8131 0.8131 0.3604 0.3604 0.6272 0.6272 0.6799 0.6344 0.5596 0.5596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.69093940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10969090 PAW double counting = 18904.62416580 -18760.15156461 entropy T*S EENTRO = 0.04295404 eigenvalues EBANDS = -2133.62930524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51199692 eV energy without entropy = -383.55495097 energy(sigma->0) = -383.52631494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8807403E-04 (-0.5666134E-04) number of electron 184.0000016 magnetization augmentation part 6.1470640 magnetization Broyden mixing: rms(total) = 0.41641E-02 rms(broyden)= 0.41614E-02 rms(prec ) = 0.43698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 7.4643 3.6751 2.6831 2.6831 2.2565 1.8292 1.8292 1.7930 1.7930 1.4772 1.0620 1.0620 0.9570 0.9570 0.9870 0.9870 0.7425 0.7425 0.8080 0.8080 0.3604 0.3604 0.6467 0.6467 0.6647 0.6337 0.5884 0.5884 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.69066412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10954129 PAW double counting = 18904.77099250 -18760.29829777 entropy T*S EENTRO = 0.04352579 eigenvalues EBANDS = -2133.63018426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51208500 eV energy without entropy = -383.55561079 energy(sigma->0) = -383.52659359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2417936E-04 (-0.3207488E-05) number of electron 184.0000016 magnetization augmentation part 6.1470369 magnetization Broyden mixing: rms(total) = 0.42227E-02 rms(broyden)= 0.42220E-02 rms(prec ) = 0.44394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 7.5987 3.8330 2.7929 2.7929 2.4157 2.4157 1.6050 1.6050 1.3982 1.3982 1.0978 1.0978 0.7345 0.7345 0.9606 0.9606 0.9797 0.7223 0.7223 0.8979 0.8149 0.8149 0.7714 0.3604 0.3604 0.5867 0.5867 0.6229 0.5705 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.69302760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10972318 PAW double counting = 18905.02231360 -18760.54968385 entropy T*S EENTRO = 0.04382628 eigenvalues EBANDS = -2133.62821401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51206082 eV energy without entropy = -383.55588710 energy(sigma->0) = -383.52666958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1527533E-03 (-0.9079405E-06) number of electron 184.0000016 magnetization augmentation part 6.1470401 magnetization Broyden mixing: rms(total) = 0.44289E-02 rms(broyden)= 0.44282E-02 rms(prec ) = 0.46796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4865 7.8482 4.3406 3.2539 3.2539 2.5391 2.5391 1.4631 1.4631 1.5051 1.5051 1.1579 1.1579 1.0684 1.0684 0.9270 0.9270 0.8012 0.8012 1.0431 0.8487 0.8487 0.3604 0.3604 0.7164 0.7164 0.7327 0.7327 0.6339 0.5889 0.5889 0.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.70909803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10922524 PAW double counting = 18905.46848649 -18760.99572065 entropy T*S EENTRO = 0.04417178 eigenvalues EBANDS = -2133.61227998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51221357 eV energy without entropy = -383.55638535 energy(sigma->0) = -383.52693750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.2698006E-03 (-0.3925067E-04) number of electron 184.0000016 magnetization augmentation part 6.1470176 magnetization Broyden mixing: rms(total) = 0.95228E-02 rms(broyden)= 0.94985E-02 rms(prec ) = 0.10158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 7.8481 4.3425 3.2549 3.2549 2.5389 2.5389 1.4611 1.4611 1.5057 1.5057 1.1576 1.1576 1.0683 1.0683 0.9269 0.9269 0.8011 0.8011 1.0436 0.8486 0.8486 0.3604 0.3604 0.7159 0.7159 0.7331 0.7331 0.6336 0.5884 0.5884 0.0037 0.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.69619118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10913349 PAW double counting = 18906.39833048 -18761.92541404 entropy T*S EENTRO = 0.04779382 eigenvalues EBANDS = -2133.62859792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51194377 eV energy without entropy = -383.55973759 energy(sigma->0) = -383.52787504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2026323E-04 (-0.2818323E-04) number of electron 184.0000016 magnetization augmentation part 6.1469661 magnetization Broyden mixing: rms(total) = 0.82337E-02 rms(broyden)= 0.82324E-02 rms(prec ) = 0.88329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 7.8566 4.3468 3.2532 3.2532 2.5446 2.5446 1.4312 1.4312 1.4974 1.4974 1.1600 1.1600 1.0653 1.0653 0.9303 0.9303 1.0600 0.8044 0.8044 0.8480 0.8480 0.7095 0.7095 0.7360 0.7360 0.3604 0.3604 0.6268 0.5808 0.5808 0.0280 0.0887 0.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.69730328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10916682 PAW double counting = 18906.43066372 -18761.95775595 entropy T*S EENTRO = 0.04777368 eigenvalues EBANDS = -2133.62751060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51196403 eV energy without entropy = -383.55973771 energy(sigma->0) = -383.52788859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4289122E-04 (-0.4687899E-06) number of electron 184.0000016 magnetization augmentation part 6.1469755 magnetization Broyden mixing: rms(total) = 0.78940E-02 rms(broyden)= 0.78939E-02 rms(prec ) = 0.84704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 7.8601 4.3517 3.2770 3.2770 2.5461 2.5461 1.4025 1.4025 1.4958 1.4958 1.1615 1.1615 1.0655 1.0655 0.9289 0.9289 1.0641 0.8030 0.8030 0.8487 0.8487 0.7027 0.7027 0.7365 0.7365 0.6268 0.5830 0.5830 0.3604 0.3604 0.0445 0.2407 0.2407 0.2913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.70010165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10909152 PAW double counting = 18906.14584713 -18761.67291095 entropy T*S EENTRO = 0.04759234 eigenvalues EBANDS = -2133.62452689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51200692 eV energy without entropy = -383.55959927 energy(sigma->0) = -383.52787104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) : 0.1683901E-04 (-0.2019427E-06) number of electron 184.0000016 magnetization augmentation part 6.1469795 magnetization Broyden mixing: rms(total) = 0.84049E-02 rms(broyden)= 0.84048E-02 rms(prec ) = 0.89997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 7.8941 4.4273 2.8907 2.8907 2.5750 2.5750 1.6366 1.6366 1.1219 1.4852 1.4852 0.9689 0.9689 1.0726 1.0726 1.1235 1.1235 1.1104 0.8032 0.8032 0.8485 0.8485 0.3604 0.3604 0.6804 0.6804 0.6927 0.6927 0.6290 0.6015 0.6015 0.5465 0.5465 0.0463 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.69816750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10911168 PAW double counting = 18906.00678945 -18761.53382898 entropy T*S EENTRO = 0.04773315 eigenvalues EBANDS = -2133.62662947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51199009 eV energy without entropy = -383.55972324 energy(sigma->0) = -383.52790114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3170120E-03 (-0.4466642E-05) number of electron 184.0000016 magnetization augmentation part 6.1470010 magnetization Broyden mixing: rms(total) = 0.53102E-02 rms(broyden)= 0.53002E-02 rms(prec ) = 0.56529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 8.0663 4.6388 3.1054 2.0378 2.0378 2.5628 2.5628 1.9464 1.9464 1.5243 1.5243 1.2868 1.0411 1.0411 1.0705 1.0705 1.0101 1.0101 0.9037 0.9037 0.7906 0.7906 0.6506 0.6506 0.3604 0.3604 0.7198 0.7198 0.6856 0.6856 0.6337 0.5803 0.5803 0.5348 0.0463 0.3005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.75134957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10943242 PAW double counting = 18906.92857742 -18762.45591988 entropy T*S EENTRO = 0.04607409 eigenvalues EBANDS = -2133.57212315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51230710 eV energy without entropy = -383.55838119 energy(sigma->0) = -383.52766513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.4013401E-03 (-0.2990518E-04) number of electron 184.0000016 magnetization augmentation part 6.1469596 magnetization Broyden mixing: rms(total) = 0.30266E-02 rms(broyden)= 0.29879E-02 rms(prec ) = 0.30864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 8.1109 4.6669 3.3453 2.5614 2.5614 1.9934 1.9934 1.9324 1.9324 1.4422 1.4422 1.3449 1.1052 1.1052 1.0446 1.0446 1.0084 1.0084 0.8861 0.8861 0.7998 0.7998 0.6864 0.6864 0.0463 0.7561 0.7561 0.3604 0.3604 0.6109 0.6109 0.6303 0.6011 0.6011 0.5311 0.5311 0.3004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.84570219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11034924 PAW double counting = 18908.08618161 -18763.61419407 entropy T*S EENTRO = 0.04347906 eigenvalues EBANDS = -2133.47582367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51270844 eV energy without entropy = -383.55618749 energy(sigma->0) = -383.52720146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1395786E-03 (-0.2519463E-04) number of electron 184.0000016 magnetization augmentation part 6.1469923 magnetization Broyden mixing: rms(total) = 0.21366E-02 rms(broyden)= 0.21259E-02 rms(prec ) = 0.22486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 8.1312 4.6949 3.4903 2.5637 2.5637 1.9672 1.9672 1.8878 1.8878 1.4099 1.4099 1.1626 1.1626 1.3489 1.0410 1.0410 1.0090 1.0090 0.8153 0.8153 0.7248 0.7248 0.8238 0.8238 0.0463 0.7394 0.7394 0.3604 0.3604 0.6264 0.6264 0.5933 0.5933 0.5542 0.5542 0.5404 0.5404 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.85839321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11023834 PAW double counting = 18907.79524779 -18763.32332178 entropy T*S EENTRO = 0.04268771 eigenvalues EBANDS = -2133.46230844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51284802 eV energy without entropy = -383.55553573 energy(sigma->0) = -383.52707725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4184958E-04 (-0.4344584E-05) number of electron 184.0000016 magnetization augmentation part 6.1469984 magnetization Broyden mixing: rms(total) = 0.18760E-02 rms(broyden)= 0.18725E-02 rms(prec ) = 0.19946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 8.1438 4.7226 3.6183 2.5600 2.5600 1.9417 1.9417 1.8205 1.8205 1.2316 1.2316 1.4592 1.3160 1.3160 1.0365 1.0365 1.0320 1.0320 0.7863 0.7863 0.7395 0.7395 0.8269 0.8269 0.0463 0.5813 0.5813 0.7237 0.7237 0.3604 0.3604 0.5945 0.5945 0.6198 0.6198 0.5542 0.5542 0.4868 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.86518487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11020353 PAW double counting = 18907.63850264 -18763.16654472 entropy T*S EENTRO = 0.04225352 eigenvalues EBANDS = -2133.45512155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51288987 eV energy without entropy = -383.55514339 energy(sigma->0) = -383.52697437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.4471446E-04 (-0.1289603E-05) number of electron 184.0000016 magnetization augmentation part 6.1470090 magnetization Broyden mixing: rms(total) = 0.21065E-02 rms(broyden)= 0.21052E-02 rms(prec ) = 0.22142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 8.1761 4.7591 3.7138 2.5697 2.5697 1.9275 1.9275 1.8796 1.8796 1.0654 1.0654 1.3796 1.3796 1.3842 1.0478 1.0478 1.0530 1.0530 1.0401 1.0401 0.7711 0.7711 0.8647 0.8647 0.6564 0.6564 0.0463 0.7149 0.7149 0.3604 0.3604 0.5970 0.5970 0.6414 0.6414 0.5770 0.5770 0.5182 0.5182 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.86799809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11002274 PAW double counting = 18907.28206682 -18762.81004754 entropy T*S EENTRO = 0.04185773 eigenvalues EBANDS = -2133.45183782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51293458 eV energy without entropy = -383.55479231 energy(sigma->0) = -383.52688716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3520431E-04 (-0.1440698E-05) number of electron 184.0000016 magnetization augmentation part 6.1470146 magnetization Broyden mixing: rms(total) = 0.18689E-02 rms(broyden)= 0.18685E-02 rms(prec ) = 0.19901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 8.2365 4.7871 3.9545 2.3672 2.3672 2.5770 2.5770 1.8361 1.8361 1.4999 1.4999 1.5306 1.5306 1.2961 1.0150 1.0150 1.0731 1.0731 1.0387 1.0387 0.8667 0.8667 0.7552 0.7552 0.0463 0.6263 0.6263 0.6241 0.6241 0.7349 0.7349 0.3604 0.3604 0.6463 0.6463 0.5736 0.5736 0.6157 0.5305 0.5305 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.87686840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11007566 PAW double counting = 18907.50207235 -18763.02998401 entropy T*S EENTRO = 0.04169983 eigenvalues EBANDS = -2133.44296679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51296978 eV energy without entropy = -383.55466962 energy(sigma->0) = -383.52686973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2000554E-03 (-0.9141521E-05) number of electron 184.0000016 magnetization augmentation part 6.1470128 magnetization Broyden mixing: rms(total) = 0.31274E-02 rms(broyden)= 0.31233E-02 rms(prec ) = 0.32426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 8.3706 4.8407 4.1153 2.7220 2.7220 2.7540 1.8004 1.8004 2.4234 1.5987 1.5987 1.6789 1.4846 1.0267 1.0267 1.0867 1.0867 1.1345 1.1345 1.0276 0.0463 0.7959 0.7959 0.6574 0.6574 0.8676 0.8676 0.6163 0.6163 0.3604 0.3604 0.8104 0.7262 0.7262 0.6003 0.6003 0.6574 0.5621 0.5621 0.5704 0.5051 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.94059824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11105981 PAW double counting = 18908.61727743 -18764.14524759 entropy T*S EENTRO = 0.04043860 eigenvalues EBANDS = -2133.37910143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51316984 eV energy without entropy = -383.55360844 energy(sigma->0) = -383.52664937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1780925E-03 (-0.2675425E-04) number of electron 184.0000016 magnetization augmentation part 6.1470455 magnetization Broyden mixing: rms(total) = 0.43446E-02 rms(broyden)= 0.43421E-02 rms(prec ) = 0.45302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 8.3827 4.8622 4.1071 2.6737 2.6737 2.7700 1.8024 1.8024 2.4158 1.5953 1.5953 1.6834 1.5463 1.0232 1.0232 1.1518 1.1518 1.0833 1.0833 0.1143 0.0463 0.9525 0.7906 0.7906 0.6594 0.6594 0.8601 0.8601 0.8369 0.6179 0.6179 0.7397 0.7397 0.3604 0.3604 0.6551 0.6053 0.6053 0.5710 0.5710 0.5690 0.5043 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.98061654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11151031 PAW double counting = 18908.89002379 -18764.41797699 entropy T*S EENTRO = 0.03938396 eigenvalues EBANDS = -2133.33867405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51334793 eV energy without entropy = -383.55273190 energy(sigma->0) = -383.52647592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1026981E-04 (-0.9351727E-05) number of electron 184.0000016 magnetization augmentation part 6.1470095 magnetization Broyden mixing: rms(total) = 0.36415E-02 rms(broyden)= 0.36411E-02 rms(prec ) = 0.38305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 8.3730 4.8491 4.1118 2.7255 2.7255 2.7415 1.8013 1.8013 2.4214 1.5942 1.5942 1.6320 1.6320 1.0236 1.0236 1.0854 1.0854 1.1514 1.1514 0.2164 0.0463 0.7950 0.7950 0.6582 0.6582 0.9356 0.8531 0.8531 0.8417 0.6224 0.6224 0.7401 0.7401 0.3604 0.3604 0.6549 0.6048 0.6048 0.5656 0.5656 0.5702 0.5100 0.1455 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.97667828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11146313 PAW double counting = 18908.85402080 -18764.38195984 entropy T*S EENTRO = 0.03949016 eigenvalues EBANDS = -2133.34269575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51335820 eV energy without entropy = -383.55284836 energy(sigma->0) = -383.52652159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7943954E-05 (-0.2298405E-06) number of electron 184.0000016 magnetization augmentation part 6.1470095 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.94129598 -Hartree energ DENC = -20141.97833513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11148582 PAW double counting = 18908.95035519 -18764.47829242 entropy T*S EENTRO = 0.03945630 eigenvalues EBANDS = -2133.34103749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51336615 eV energy without entropy = -383.55282245 energy(sigma->0) = -383.52651825 -------------------------------------------------------------------------------------------------------- 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 -57.5659 2 -57.4002 3 -57.9608 4 -57.6730 5 -57.5906 6 -58.0355 7 -93.0467 8 -93.5048 9 -93.0243 10 -92.7450 11 -92.7327 12 -93.2103 13 -93.5914 14 -93.1645 15 -92.8164 16 -92.8952 17 -79.3556 18 -79.6827 19 -80.4279 20 -80.2366 21 -79.5164 22 -79.8362 23 -80.5045 24 -80.3146 25 -71.9256 26 -72.1746 27 -72.2124 28 -71.9565 29 -72.4235 30 -72.2591 31 -41.6896 32 -41.5985 33 -43.4033 34 -41.1976 35 -41.1563 36 -41.2580 37 -41.7617 38 -41.7932 39 -41.7274 40 -44.7333 41 -44.6189 42 -39.7438 43 -39.7068 44 -39.6552 45 -39.7305 46 -39.6778 47 -39.7769 48 -42.8942 49 -42.8680 50 -42.8304 51 -42.9935 52 -41.7818 53 -41.6953 54 -43.5712 55 -41.3911 56 -41.3184 57 -41.4599 58 -41.8262 59 -41.8682 60 -41.8031 61 -44.8306 62 -44.7896 63 -39.9258 64 -39.8873 65 -39.8588 66 -39.8165 67 -39.7920 68 -39.8831 69 -43.1048 70 -43.1457 71 -43.0168 72 -42.9725 E-fermi : -5.1406 XC(G=0): -1.0522 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0810 2.00000 2 -24.9906 2.00000 3 -24.5352 2.00000 4 -24.4298 2.00000 5 -24.1737 2.00000 6 -24.0333 2.00000 7 -23.6644 2.00000 8 -23.5058 2.00000 9 -20.6252 2.00000 10 -20.4620 2.00000 11 -20.3804 2.00000 12 -20.2748 2.00000 13 -19.5819 2.00000 14 -19.4899 2.00000 15 -17.3037 2.00000 16 -17.2172 2.00000 17 -16.8088 2.00000 18 -16.6909 2.00000 19 -16.4096 2.00000 20 -16.2626 2.00000 21 -13.7339 2.00000 22 -13.5713 2.00000 23 -13.3938 2.00000 24 -13.2117 2.00000 25 -12.8123 2.00000 26 -12.7635 2.00000 27 -12.5740 2.00000 28 -12.4870 2.00000 29 -12.2899 2.00000 30 -12.1173 2.00000 31 -11.7404 2.00000 32 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charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.010 -0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.650 0.003 0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.259 -3.077 0.105 0.203 -0.041 0.016 0.032 -0.007 -3.077 1.332 -0.079 -0.160 0.039 -0.009 -0.018 0.004 0.105 -0.079 1.591 0.000 -0.006 0.137 -0.003 0.005 0.203 -0.160 0.000 1.587 0.000 -0.003 0.131 -0.002 -0.041 0.039 -0.006 0.000 1.601 0.005 -0.002 0.124 0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5050.44108 3574.84712 5159.64040 601.95443 -444.59117 1356.52577 Hartree 7053.85725 5701.54486 7386.43704 501.00186 -373.78704 1316.31635 E(xc) -723.80083 -723.97497 -723.81977 0.28044 -0.29635 -0.11193 Local -14097.44483-11264.65855-14512.47745 -1095.04004 796.76810 -2675.23250 n-local -65.34597 -63.22118 -64.53980 0.14063 -0.27926 -1.57902 augment 11.02477 10.18902 10.05343 -0.33097 1.47279 0.00128 Kinetic 2746.95595 2741.06951 2720.79297 -7.91573 20.84139 4.42119 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.5498531 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0.106E+01 0.288E+01 -.363E+00 -.425E-02 -.373E-02 -.568E-02 -.269E+02 -.581E+02 -.536E+02 0.281E+02 0.648E+02 0.551E+02 -.130E+01 -.684E+01 -.153E+01 0.177E-03 0.603E-02 -.765E-03 -.752E+02 0.562E+02 -.447E+02 0.810E+02 -.603E+02 0.462E+02 -.574E+01 0.408E+01 -.149E+01 0.440E-02 -.356E-02 -.867E-03 -.689E+02 0.117E+02 0.656E+02 0.742E+02 -.102E+02 -.706E+02 -.515E+01 -.149E+01 0.492E+01 0.174E-02 0.144E-02 -.221E-02 -.333E+02 0.836E+02 -.319E+02 0.351E+02 -.890E+02 0.360E+02 -.184E+01 0.547E+01 -.417E+01 0.236E-03 -.202E-02 0.123E-02 ----------------------------------------------------------------------------------------------- 0.412E+02 -.600E+02 -.327E+02 -.163E-12 -.497E-12 0.171E-12 -.411E+02 0.599E+02 0.329E+02 -.472E-01 0.239E-01 -.193E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08572 10.58339 4.57412 -0.022111 -0.004039 -0.019693 7.62630 7.96609 3.85607 -0.007208 -0.025221 -0.003781 3.72192 9.16234 3.10575 -0.015968 0.001545 -0.004015 19.73234 12.75059 7.60747 0.021926 0.033732 0.002971 16.83013 11.57538 7.63535 0.034494 -0.004488 -0.002567 18.22798 15.48597 7.59034 0.011344 0.000449 -0.002995 7.69452 9.82859 3.94761 0.057548 0.010298 0.011919 4.67817 10.75069 3.36678 0.040940 -0.047462 0.045377 10.44367 10.82689 5.09574 -0.001245 -0.056611 0.039466 13.12062 9.53401 5.11648 0.006985 0.024879 0.019341 10.87405 8.48415 6.96324 -0.038483 0.028069 -0.011642 18.55007 11.46262 6.90312 -0.032773 0.005417 -0.036469 19.66416 14.48261 6.92510 -0.072944 -0.054009 -0.026030 19.46229 8.41319 6.84769 -0.060408 -0.020231 -0.053369 17.50282 6.39157 5.77863 0.113985 -0.081238 -0.103694 17.35530 7.27962 8.70285 -0.176666 -0.043846 -0.230727 8.06373 10.46743 2.46745 -0.021629 0.020316 -0.004937 8.90570 10.23455 4.99914 -0.021239 0.006304 -0.006577 5.40046 11.26380 1.94651 -0.030594 0.067006 -0.073260 3.62731 11.97004 3.79842 -0.280083 -0.031555 0.094533 18.47780 11.61894 5.25650 -0.023443 -0.027482 0.043463 19.15758 9.97317 7.27095 -0.011064 -0.011391 0.023358 19.57548 14.24560 5.26832 -0.045449 -0.003669 0.043488 21.07716 15.33236 7.16263 0.034668 -0.097872 -0.076675 11.49038 9.57717 5.73182 -0.036818 -0.001021 -0.006853 9.98522 9.22940 8.24175 0.135396 0.022657 0.066653 13.79496 11.12117 5.21624 0.125234 -0.034186 -0.404547 18.09600 7.37072 7.10815 0.046336 0.061107 0.116815 18.39996 7.66629 10.01177 0.135441 0.180764 0.102034 18.54447 5.13302 5.20933 -0.153158 -0.061827 0.188824 5.73155 10.02331 5.45619 0.009841 -0.017475 0.013926 6.32108 11.60261 4.92773 0.016390 0.016187 -0.003269 7.30602 10.90125 2.02096 0.017366 -0.033081 0.003726 7.46756 7.50604 4.84290 0.000187 0.010783 0.002421 8.57611 7.58053 3.45559 0.003409 -0.008578 -0.000953 6.82251 7.62897 3.18399 -0.005123 -0.008213 -0.001695 2.92936 9.29616 2.35328 -0.007941 -0.007115 0.001235 3.24929 8.81580 4.03858 0.002279 0.001305 -0.005631 4.38308 8.35679 2.75245 0.004645 0.003799 0.003381 4.84361 11.73977 1.30781 0.043711 -0.040501 0.051352 2.76631 11.70896 4.17303 0.227322 0.079715 -0.102766 10.94402 11.23634 3.75606 0.019558 0.007538 -0.032506 10.39192 12.00037 6.01386 -0.008770 0.015853 0.011445 13.83102 8.47180 5.89465 0.004968 -0.000884 0.008722 13.17504 9.19312 3.66483 0.012035 0.002637 -0.033078 9.93423 7.50297 6.34826 0.003605 -0.005503 0.003153 12.05691 7.79744 7.54983 0.013175 -0.007160 0.018909 9.03771 9.55008 8.06669 -0.095077 0.020215 -0.020770 10.45404 9.85401 8.89779 -0.033428 -0.058864 -0.057971 14.47369 11.42578 4.51397 -0.149533 -0.080570 0.160353 13.97018 11.57170 6.10474 0.038585 0.090847 0.229623 19.62040 12.78287 8.70502 0.006485 0.008178 -0.003705 20.75484 12.38130 7.40875 -0.007131 -0.020301 0.016197 18.85115 12.45952 4.92060 0.023886 0.033730 -0.010596 16.82237 11.38868 8.71967 0.024826 0.002289 0.005513 16.17326 10.82869 7.16311 0.016371 -0.005695 -0.012565 16.38966 12.56895 7.45960 0.003408 0.009705 -0.004671 18.20151 16.49741 7.15746 -0.002140 0.006224 -0.018649 18.30349 15.59308 8.68411 -0.002968 0.005864 0.012866 17.26159 15.00496 7.37784 0.010654 -0.010592 -0.021080 19.79565 14.99895 4.69870 0.010967 0.019153 -0.024648 21.08877 16.01052 7.85096 -0.000505 0.096461 0.104757 19.80779 8.31189 5.39669 0.009608 0.013493 0.005799 20.63385 7.99424 7.66943 0.000137 0.005965 0.020786 16.24787 5.76082 6.27314 -0.030617 -0.006324 0.022442 17.26145 7.24840 4.58293 -0.000552 0.016370 0.028415 16.21980 8.24588 8.80201 0.020582 -0.014260 0.019701 16.86151 5.88090 8.87139 0.024276 0.015002 0.028835 18.59613 8.64592 10.21882 -0.033754 -0.109570 0.000839 19.21776 7.09544 10.21046 0.022435 -0.027483 0.014829 19.27119 5.34467 4.53546 0.105527 0.030530 -0.093309 18.81881 4.35784 5.81249 -0.031713 0.093928 -0.071775 ----------------------------------------------------------------------------------- total drift: 0.033020 -0.026836 -0.019874 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5133661464 eV energy without entropy= -383.5528224501 energy(sigma->0) = -383.52651825 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.671 1.491 0.013 2.176 5 0.672 1.503 0.017 2.193 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.673 0.960 0.319 1.951 9 0.677 0.961 0.266 1.904 10 0.678 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.665 0.957 0.333 1.955 13 0.672 0.958 0.318 1.948 14 0.673 0.965 0.274 1.912 15 0.678 0.980 0.236 1.894 16 0.680 0.981 0.237 1.897 17 1.244 2.949 0.010 4.203 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.204 20 1.245 2.941 0.010 4.196 21 1.244 2.949 0.010 4.203 22 1.234 2.976 0.005 4.215 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.011 4.202 25 0.974 2.194 0.006 3.174 26 0.964 2.233 0.014 3.211 27 0.963 2.236 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.964 2.235 0.014 3.213 30 0.963 2.236 0.014 3.212 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 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.161 0.004 0.000 0.165 71 0.162 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.76 3.03 91.89 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 746.663 User time (sec): 656.088 System time (sec): 90.575 Elapsed time (sec): 749.350 Maximum memory used (kb): 1342056. Average memory used (kb): N/A Minor page faults: 453197 Major page faults: 0 Voluntary context switches: 15171