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 05:15:14 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.578 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.297 0.512 0.334- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.64 12 1.65 23 0.652 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.478 0.539- 26 1.02 49 0.349 0.493 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.389- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202550600 0.529246570 0.305531910 0.254438790 0.398901640 0.256901340 0.124235610 0.457994030 0.206928990 0.657681620 0.636816760 0.507013790 0.561040710 0.578885880 0.508388220 0.607717970 0.773847710 0.506804540 0.256408330 0.492067810 0.263742570 0.155852510 0.537616280 0.224607450 0.347954060 0.541415030 0.339836180 0.437160200 0.476879880 0.340797900 0.362323330 0.424259930 0.464318150 0.618211850 0.572866450 0.459295840 0.655340810 0.723409190 0.462014660 0.648584620 0.420264120 0.455720250 0.583570840 0.318929250 0.385176050 0.578499330 0.364543430 0.580056240 0.268936700 0.524981700 0.165749590 0.296543690 0.512192700 0.334458130 0.180274510 0.563310790 0.130197700 0.120559040 0.598697260 0.252022210 0.616009890 0.581023600 0.349604470 0.638128680 0.498203650 0.483694610 0.651523380 0.712397200 0.351524330 0.702804950 0.765066190 0.477656750 0.382747390 0.478599210 0.381686490 0.333075570 0.461953420 0.549702850 0.459209620 0.556546310 0.347009450 0.603173140 0.368126420 0.473696260 0.613616280 0.383405590 0.667186120 0.618539760 0.256181680 0.347760490 0.190882670 0.500648700 0.363970090 0.210427080 0.580103970 0.329568480 0.243524730 0.545465740 0.135074290 0.249270810 0.375830880 0.322668620 0.286146820 0.379817270 0.230185110 0.227650380 0.381917980 0.212195460 0.097729210 0.464298410 0.156857180 0.108665250 0.440357460 0.269140720 0.146581090 0.418099100 0.183336420 0.161774940 0.586654090 0.087255980 0.092129770 0.586267720 0.277778530 0.364359920 0.561487140 0.250134760 0.346734990 0.600169700 0.400890410 0.461047640 0.424307440 0.393142530 0.439175690 0.459568310 0.244017050 0.330871020 0.375169750 0.423911850 0.401789680 0.389977570 0.503495740 0.301452430 0.478414770 0.538617410 0.348993170 0.492523450 0.593590890 0.481989780 0.571539980 0.300962380 0.465083960 0.578856570 0.406873580 0.653644760 0.638301640 0.580104810 0.691776610 0.618196850 0.494433200 0.628227730 0.623406310 0.327588100 0.561037290 0.569092820 0.580577330 0.538969550 0.541919260 0.476658890 0.546538220 0.628773130 0.497386160 0.606948440 0.824303650 0.477453500 0.609825650 0.779357370 0.579781880 0.575613130 0.749723760 0.491796690 0.659207410 0.749977220 0.313593990 0.703237860 0.799862760 0.522594310 0.660060760 0.415178790 0.358924590 0.687759070 0.399750250 0.510533980 0.541791300 0.287009130 0.417950160 0.575426070 0.361712560 0.305492410 0.541165320 0.413747990 0.586406950 0.561426620 0.294995070 0.591706640 0.620202460 0.432062540 0.681783250 0.640717810 0.354423340 0.680281460 0.643091100 0.267187100 0.303287160 0.628015900 0.218215780 0.388721690 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) 0.20255060 0.52924657 0.30553191 0.25443879 0.39890164 0.25690134 0.12423561 0.45799403 0.20692899 0.65768162 0.63681676 0.50701379 0.56104071 0.57888588 0.50838822 0.60771797 0.77384771 0.50680454 0.25640833 0.49206781 0.26374257 0.15585251 0.53761628 0.22460745 0.34795406 0.54141503 0.33983618 0.43716020 0.47687988 0.34079790 0.36232333 0.42425993 0.46431815 0.61821185 0.57286645 0.45929584 0.65534081 0.72340919 0.46201466 0.64858462 0.42026412 0.45572025 0.58357084 0.31892925 0.38517605 0.57849933 0.36454343 0.58005624 0.26893670 0.52498170 0.16574959 0.29654369 0.51219270 0.33445813 0.18027451 0.56331079 0.13019770 0.12055904 0.59869726 0.25202221 0.61600989 0.58102360 0.34960447 0.63812868 0.49820365 0.48369461 0.65152338 0.71239720 0.35152433 0.70280495 0.76506619 0.47765675 0.38274739 0.47859921 0.38168649 0.33307557 0.46195342 0.54970285 0.45920962 0.55654631 0.34700945 0.60317314 0.36812642 0.47369626 0.61361628 0.38340559 0.66718612 0.61853976 0.25618168 0.34776049 0.19088267 0.50064870 0.36397009 0.21042708 0.58010397 0.32956848 0.24352473 0.54546574 0.13507429 0.24927081 0.37583088 0.32266862 0.28614682 0.37981727 0.23018511 0.22765038 0.38191798 0.21219546 0.09772921 0.46429841 0.15685718 0.10866525 0.44035746 0.26914072 0.14658109 0.41809910 0.18333642 0.16177494 0.58665409 0.08725598 0.09212977 0.58626772 0.27777853 0.36435992 0.56148714 0.25013476 0.34673499 0.60016970 0.40089041 0.46104764 0.42430744 0.39314253 0.43917569 0.45956831 0.24401705 0.33087102 0.37516975 0.42391185 0.40178968 0.38997757 0.50349574 0.30145243 0.47841477 0.53861741 0.34899317 0.49252345 0.59359089 0.48198978 0.57153998 0.30096238 0.46508396 0.57885657 0.40687358 0.65364476 0.63830164 0.58010481 0.69177661 0.61819685 0.49443320 0.62822773 0.62340631 0.32758810 0.56103729 0.56909282 0.58057733 0.53896955 0.54191926 0.47665889 0.54653822 0.62877313 0.49738616 0.60694844 0.82430365 0.47745350 0.60982565 0.77935737 0.57978188 0.57561313 0.74972376 0.49179669 0.65920741 0.74997722 0.31359399 0.70323786 0.79986276 0.52259431 0.66006076 0.41517879 0.35892459 0.68775907 0.39975025 0.51053398 0.54179130 0.28700913 0.41795016 0.57542607 0.36171256 0.30549241 0.54116532 0.41374799 0.58640695 0.56142662 0.29499507 0.59170664 0.62020246 0.43206254 0.68178325 0.64071781 0.35442334 0.68028146 0.64309110 0.26718710 0.30328716 0.62801590 0.21821578 0.38872169 position of ions in cartesian coordinates (Angst): 6.07651800 10.58493140 4.58297865 7.63316370 7.97803280 3.85352010 3.72706830 9.15988060 3.10393485 19.73044860 12.73633520 7.60520685 16.83122130 11.57771760 7.62582330 18.23153910 15.47695420 7.60206810 7.69224990 9.84135620 3.95613855 4.67557530 10.75232560 3.36911175 10.43862180 10.82830060 5.09754270 13.11480600 9.53759760 5.11196850 10.86969990 8.48519860 6.96477225 18.54635550 11.45732900 6.88943760 19.66022430 14.46818380 6.93021990 19.45753860 8.40528240 6.83580375 17.50712520 6.37858500 5.77764075 17.35497990 7.29086860 8.70084360 8.06810100 10.49963400 2.48624385 8.89631070 10.24385400 5.01687195 5.40823530 11.26621580 1.95296550 3.61677120 11.97394520 3.78033315 18.48029670 11.62047200 5.24406705 19.14386040 9.96407300 7.25541915 19.54570140 14.24794400 5.27286495 21.08414850 15.30132380 7.16485125 11.48242170 9.57198420 5.72529735 9.99226710 9.23906840 8.24554275 13.77628860 11.13092620 5.20514175 18.09519420 7.36252840 7.10544390 18.40848840 7.66811180 10.00779180 18.55619280 5.12363360 5.21640735 5.72648010 10.01297400 5.45955135 6.31281240 11.60207940 4.94352720 7.30574190 10.90931480 2.02611435 7.47812430 7.51661760 4.84002930 8.58440460 7.59634540 3.45277665 6.82951140 7.63835960 3.18293190 2.93187630 9.28596820 2.35285770 3.25995750 8.80714920 4.03711080 4.39743270 8.36198200 2.75004630 4.85324820 11.73308180 1.30883970 2.76389310 11.72535440 4.16667795 10.93079760 11.22974280 3.75202140 10.40204970 12.00339400 6.01335615 13.83142920 8.48614880 5.89713795 13.17527070 9.19136620 3.66025575 9.92613060 7.50339500 6.35867775 12.05369040 7.79955140 7.55243610 9.04357290 9.56829540 8.07926115 10.46979510 9.85046900 8.90386335 14.45969340 11.43079960 4.51443570 13.95251880 11.57713140 6.10310370 19.60934280 12.76603280 8.70157215 20.75329830 12.36393700 7.41649800 18.84683190 12.46812620 4.91382150 16.83111870 11.38185640 8.70865995 16.16908650 10.83838520 7.14988335 16.39614660 12.57546260 7.46079240 18.20845320 16.48607300 7.16180250 18.29476950 15.58714740 8.69672820 17.26839390 14.99447520 7.37695035 19.77622230 14.99954440 4.70390985 21.09713580 15.99725520 7.83891465 19.80182280 8.30357580 5.38386885 20.63277210 7.99500500 7.65800970 16.25373900 5.74018260 6.26925240 17.26278210 7.23425120 4.58238615 16.23495960 8.27495980 8.79610425 16.84279860 5.89990140 8.87559960 18.60607380 8.64125080 10.22674875 19.22153430 7.08846680 10.20422190 19.29273300 5.34374200 4.54930740 18.84047700 4.36431560 5.83082535 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2377 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447224E+04 (-0.4419274E+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 = 13797.22043699 -Hartree energ DENC = -19315.97639869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71553116 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02322699 eigenvalues EBANDS = -1103.60921254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.22353611 eV energy without entropy = 1447.20030911 energy(sigma->0) = 1447.21579377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223098E+04 (-0.1145979E+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 = 13797.22043699 -Hartree energ DENC = -19315.97639869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71553116 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03561103 eigenvalues EBANDS = -2326.72001619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.12511649 eV energy without entropy = 224.08950546 energy(sigma->0) = 224.11324615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872118E+03 (-0.5837705E+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 = 13797.22043699 -Hartree energ DENC = -19315.97639869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71553116 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03391901 eigenvalues EBANDS = -2913.93007795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08663729 eV energy without entropy = -363.12055630 energy(sigma->0) = -363.09794363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043096E+02 (-0.7015541E+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 = 13797.22043699 -Hartree energ DENC = -19315.97639869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71553116 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03910138 eigenvalues EBANDS = -2984.36622400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51760098 eV energy without entropy = -433.55670236 energy(sigma->0) = -433.53063477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573077E+01 (-0.1570578E+01) number of electron 184.0000055 magnetization augmentation part 8.2867461 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01 rms(prec ) = 0.44210E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -19315.97639869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71553116 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03934159 eigenvalues EBANDS = -2985.93954120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09067796 eV energy without entropy = -435.13001955 energy(sigma->0) = -435.10379182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598878E+02 (-0.1481039E+02) number of electron 184.0000041 magnetization augmentation part 6.3924691 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -19744.82722305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03313283 PAW double counting = 10120.48383865 -9974.99270440 entropy T*S EENTRO = 0.04750729 eigenvalues EBANDS = -2531.30859179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10189789 eV energy without entropy = -389.14940518 energy(sigma->0) = -389.11773365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474416E+01 (-0.1344166E+01) number of electron 184.0000038 magnetization augmentation part 6.0998815 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.2886 1.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -19887.58882343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25288616 PAW double counting = 15012.05050771 -14867.27975141 entropy T*S EENTRO = 0.02867505 eigenvalues EBANDS = -2392.55311833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62748168 eV energy without entropy = -385.65615672 energy(sigma->0) = -385.63704003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1476574E+01 (-0.2097135E+00) number of electron 184.0000039 magnetization augmentation part 6.1966108 magnetization Broyden mixing: rms(total) = 0.43168E+00 rms(broyden)= 0.43161E+00 rms(prec ) = 0.45125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 2.2756 1.0756 1.0756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -19960.76089429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24547495 PAW double counting = 17228.77258738 -17084.21191627 entropy T*S EENTRO = 0.04030537 eigenvalues EBANDS = -2321.69860751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15090779 eV energy without entropy = -384.19121316 energy(sigma->0) = -384.16434292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5436489E+00 (-0.1657360E+00) number of electron 184.0000039 magnetization augmentation part 6.1677668 magnetization Broyden mixing: rms(total) = 0.13648E+00 rms(broyden)= 0.13631E+00 rms(prec ) = 0.15530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 2.2908 1.0795 0.9294 0.9294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20043.66308082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45690178 PAW double counting = 18912.73834699 -18768.48687626 entropy T*S EENTRO = 0.02505930 eigenvalues EBANDS = -2242.13975249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60725892 eV energy without entropy = -383.63231822 energy(sigma->0) = -383.61561202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6444450E-01 (-0.3426933E-01) number of electron 184.0000039 magnetization augmentation part 6.1599550 magnetization Broyden mixing: rms(total) = 0.10513E+00 rms(broyden)= 0.10494E+00 rms(prec ) = 0.12196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1866 2.3098 1.0911 1.0276 0.7523 0.7523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20059.81317238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87200480 PAW double counting = 18970.50156421 -18826.21913861 entropy T*S EENTRO = 0.03317517 eigenvalues EBANDS = -2226.37939020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54281442 eV energy without entropy = -383.57598958 energy(sigma->0) = -383.55387281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2633998E-01 (-0.2299987E-01) number of electron 184.0000039 magnetization augmentation part 6.1554434 magnetization Broyden mixing: rms(total) = 0.98507E-01 rms(broyden)= 0.98309E-01 rms(prec ) = 0.11608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 2.2501 1.3181 1.0949 1.0949 0.9159 0.3758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20068.70694789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07706884 PAW double counting = 18994.52023058 -18850.21421237 entropy T*S EENTRO = 0.04133534 eigenvalues EBANDS = -2217.69609151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51647444 eV energy without entropy = -383.55780977 energy(sigma->0) = -383.53025288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2194266E-01 (-0.2516014E-01) number of electron 184.0000039 magnetization augmentation part 6.1589757 magnetization Broyden mixing: rms(total) = 0.89839E-01 rms(broyden)= 0.89570E-01 rms(prec ) = 0.10325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1268 2.0802 1.8633 1.0632 1.0632 0.7437 0.7437 0.3305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20083.33619303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30163739 PAW double counting = 18977.52838737 -18833.16443190 entropy T*S EENTRO = 0.04474886 eigenvalues EBANDS = -2203.33082305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49453177 eV energy without entropy = -383.53928064 energy(sigma->0) = -383.50944806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1554533E-01 (-0.1781326E-01) number of electron 184.0000039 magnetization augmentation part 6.1542405 magnetization Broyden mixing: rms(total) = 0.73506E-01 rms(broyden)= 0.73221E-01 rms(prec ) = 0.86453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1091 2.1439 2.1439 1.0932 1.0932 0.7733 0.7733 0.4261 0.4261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20093.32825674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48661456 PAW double counting = 18968.74377897 -18824.35630546 entropy T*S EENTRO = 0.04613649 eigenvalues EBANDS = -2193.53309684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47898644 eV energy without entropy = -383.52512293 energy(sigma->0) = -383.49436527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1379059E-01 (-0.4095919E-02) number of electron 184.0000039 magnetization augmentation part 6.1527851 magnetization Broyden mixing: rms(total) = 0.40531E-01 rms(broyden)= 0.40343E-01 rms(prec ) = 0.50795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2065 2.5969 2.5969 1.0977 1.0977 0.9217 0.9217 0.8500 0.3879 0.3879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20105.41777015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68904788 PAW double counting = 18963.00829749 -18818.59387345 entropy T*S EENTRO = 0.04419292 eigenvalues EBANDS = -2181.65723312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46519586 eV energy without entropy = -383.50938877 energy(sigma->0) = -383.47992683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2523764E-02 (-0.1745818E-02) number of electron 184.0000039 magnetization augmentation part 6.1502186 magnetization Broyden mixing: rms(total) = 0.29663E-01 rms(broyden)= 0.29527E-01 rms(prec ) = 0.36555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2085 2.9171 2.6135 1.1313 1.1313 1.0717 0.9172 0.9172 0.5678 0.4089 0.4089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20123.13023698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94741458 PAW double counting = 18941.35162546 -18796.90179726 entropy T*S EENTRO = 0.04530423 eigenvalues EBANDS = -2164.23712472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46267209 eV energy without entropy = -383.50797632 energy(sigma->0) = -383.47777350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4908847E-02 (-0.9735672E-03) number of electron 184.0000039 magnetization augmentation part 6.1492334 magnetization Broyden mixing: rms(total) = 0.20085E-01 rms(broyden)= 0.20040E-01 rms(prec ) = 0.25624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2224 3.3672 2.5326 1.1596 1.1596 0.9752 0.9752 0.9923 0.7429 0.7429 0.3994 0.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20130.89450161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03323287 PAW double counting = 18926.75478932 -18782.29800036 entropy T*S EENTRO = 0.04708157 eigenvalues EBANDS = -2156.57232531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46758094 eV energy without entropy = -383.51466251 energy(sigma->0) = -383.48327480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6907946E-02 (-0.2729517E-03) number of electron 184.0000039 magnetization augmentation part 6.1485806 magnetization Broyden mixing: rms(total) = 0.16607E-01 rms(broyden)= 0.16563E-01 rms(prec ) = 0.20671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 3.5657 2.5156 1.0260 1.0260 1.2447 1.2447 1.1548 0.7898 0.7898 0.5536 0.4066 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20137.57184117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08562004 PAW double counting = 18912.23183346 -18767.76832750 entropy T*S EENTRO = 0.04938441 eigenvalues EBANDS = -2149.96330072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47448889 eV energy without entropy = -383.52387329 energy(sigma->0) = -383.49095036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.8011038E-02 (-0.3083202E-03) number of electron 184.0000039 magnetization augmentation part 6.1477510 magnetization Broyden mixing: rms(total) = 0.13318E-01 rms(broyden)= 0.13290E-01 rms(prec ) = 0.16396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 3.8442 2.5646 1.5946 1.5946 1.0709 1.0709 0.9905 0.9905 0.8558 0.8558 0.5818 0.4044 0.4044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20142.63625771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11778153 PAW double counting = 18907.14793989 -18762.68470743 entropy T*S EENTRO = 0.05088865 eigenvalues EBANDS = -2144.94028744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48249992 eV energy without entropy = -383.53338857 energy(sigma->0) = -383.49946281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1065655E-01 (-0.7048548E-03) number of electron 184.0000039 magnetization augmentation part 6.1481645 magnetization Broyden mixing: rms(total) = 0.27309E-01 rms(broyden)= 0.27232E-01 rms(prec ) = 0.29504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2051 3.9515 2.5099 1.7789 1.2650 1.0163 1.0163 0.9416 0.9416 0.6517 0.6517 0.7602 0.5766 0.4050 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20147.12645593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12749337 PAW double counting = 18905.11952534 -18760.65443171 entropy T*S EENTRO = 0.04877071 eigenvalues EBANDS = -2140.47020083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49315647 eV energy without entropy = -383.54192718 energy(sigma->0) = -383.50941337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1313682E-02 (-0.1619788E-03) number of electron 184.0000039 magnetization augmentation part 6.1484488 magnetization Broyden mixing: rms(total) = 0.13182E-01 rms(broyden)= 0.13154E-01 rms(prec ) = 0.14546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2066 4.1972 2.5373 2.0343 1.1431 1.0812 1.0812 0.9263 0.9263 0.7935 0.7935 0.7142 0.7142 0.4021 0.4021 0.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20147.54903482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13590898 PAW double counting = 18904.64063183 -18760.17538160 entropy T*S EENTRO = 0.04977978 eigenvalues EBANDS = -2140.05588955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49184279 eV energy without entropy = -383.54162257 energy(sigma->0) = -383.50843605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3143613E-02 (-0.5714310E-04) number of electron 184.0000039 magnetization augmentation part 6.1480799 magnetization Broyden mixing: rms(total) = 0.12760E-01 rms(broyden)= 0.12749E-01 rms(prec ) = 0.14288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 5.0197 2.6077 2.2800 1.2454 1.2454 1.2559 1.0243 1.0243 0.9197 0.9197 0.6843 0.6843 0.5637 0.4052 0.4052 0.4528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20149.09046544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14393830 PAW double counting = 18905.21585183 -18760.75082467 entropy T*S EENTRO = 0.05011204 eigenvalues EBANDS = -2138.52574105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49498640 eV energy without entropy = -383.54509845 energy(sigma->0) = -383.51169042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6133936E-02 (-0.5733087E-04) number of electron 184.0000039 magnetization augmentation part 6.1479041 magnetization Broyden mixing: rms(total) = 0.64442E-02 rms(broyden)= 0.64269E-02 rms(prec ) = 0.72430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 6.0506 2.9016 2.3653 1.4950 1.2475 1.2475 1.0791 1.0791 0.9758 0.9758 0.7287 0.7287 0.6038 0.6038 0.4052 0.4052 0.4793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20151.44216217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14900954 PAW double counting = 18907.57365959 -18763.10756323 entropy T*S EENTRO = 0.04968179 eigenvalues EBANDS = -2136.18588844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50112034 eV energy without entropy = -383.55080213 energy(sigma->0) = -383.51768093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5418036E-02 (-0.3685975E-04) number of electron 184.0000039 magnetization augmentation part 6.1476224 magnetization Broyden mixing: rms(total) = 0.68682E-02 rms(broyden)= 0.68616E-02 rms(prec ) = 0.75932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 6.6181 2.9986 2.4438 1.4270 1.4270 1.3509 1.2300 1.2300 1.0044 1.0044 0.6873 0.6873 0.7976 0.7976 0.6210 0.4051 0.4051 0.4576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20152.92170843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14806478 PAW double counting = 18909.83671486 -18765.37002775 entropy T*S EENTRO = 0.04955759 eigenvalues EBANDS = -2134.71128200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50653837 eV energy without entropy = -383.55609596 energy(sigma->0) = -383.52305757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3110708E-02 (-0.1472982E-04) number of electron 184.0000039 magnetization augmentation part 6.1477821 magnetization Broyden mixing: rms(total) = 0.34011E-02 rms(broyden)= 0.33928E-02 rms(prec ) = 0.37981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 7.0513 3.3646 2.3295 2.0068 1.4385 1.4385 1.1520 1.1520 0.9701 0.9701 0.6994 0.6994 0.8735 0.8735 0.6544 0.6544 0.4051 0.4051 0.4632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.42043019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14462752 PAW double counting = 18911.02479003 -18766.55708657 entropy T*S EENTRO = 0.04978337 eigenvalues EBANDS = -2134.21347583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50964908 eV energy without entropy = -383.55943245 energy(sigma->0) = -383.52624354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1928849E-02 (-0.1263655E-04) number of electron 184.0000039 magnetization augmentation part 6.1479039 magnetization Broyden mixing: rms(total) = 0.22663E-02 rms(broyden)= 0.22543E-02 rms(prec ) = 0.25283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 7.4263 3.5112 2.3444 2.3444 1.4065 1.4065 1.0916 1.0916 1.1382 1.1382 0.8759 0.8759 0.8745 0.7028 0.7028 0.6463 0.6463 0.4051 0.4051 0.4610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.67679862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14086948 PAW double counting = 18911.75523268 -18767.28713958 entropy T*S EENTRO = 0.04993384 eigenvalues EBANDS = -2133.95581831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51157793 eV energy without entropy = -383.56151176 energy(sigma->0) = -383.52822254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1020801E-02 (-0.5493991E-05) number of electron 184.0000039 magnetization augmentation part 6.1477503 magnetization Broyden mixing: rms(total) = 0.16196E-02 rms(broyden)= 0.16112E-02 rms(prec ) = 0.17860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 7.5071 3.7665 2.3508 2.3508 1.6285 1.3392 1.3392 1.0516 1.0516 1.0887 1.0887 0.8410 0.8410 0.7108 0.7108 0.7597 0.6860 0.6860 0.4051 0.4051 0.4610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.77063261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13938266 PAW double counting = 18911.53841736 -18767.07034959 entropy T*S EENTRO = 0.05006092 eigenvalues EBANDS = -2133.86162006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51259873 eV energy without entropy = -383.56265965 energy(sigma->0) = -383.52928570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6694763E-03 (-0.2278804E-05) number of electron 184.0000039 magnetization augmentation part 6.1477233 magnetization Broyden mixing: rms(total) = 0.14704E-02 rms(broyden)= 0.14698E-02 rms(prec ) = 0.16162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5112 7.8095 4.0793 2.3277 2.3277 2.2852 1.3577 1.3577 1.0672 1.0672 0.9823 0.9823 0.8780 0.8780 0.9234 0.9234 0.7040 0.7040 0.6602 0.6602 0.4051 0.4051 0.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.82666139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13825479 PAW double counting = 18911.60555923 -18767.13766715 entropy T*S EENTRO = 0.05006948 eigenvalues EBANDS = -2133.80496574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51326821 eV energy without entropy = -383.56333768 energy(sigma->0) = -383.52995803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4796235E-03 (-0.2624724E-05) number of electron 184.0000039 magnetization augmentation part 6.1477013 magnetization Broyden mixing: rms(total) = 0.51691E-03 rms(broyden)= 0.51267E-03 rms(prec ) = 0.60947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 7.9766 4.5504 2.4870 2.4870 2.1869 1.3875 1.3875 1.1895 1.1895 1.1203 1.1203 0.9202 0.9202 0.9155 0.9155 0.7056 0.7056 0.8382 0.6592 0.6592 0.4051 0.4051 0.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.88460429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13720558 PAW double counting = 18911.58199998 -18767.11430334 entropy T*S EENTRO = 0.04996994 eigenvalues EBANDS = -2133.74615828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51374783 eV energy without entropy = -383.56371777 energy(sigma->0) = -383.53040448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.2653843E-03 (-0.1411338E-05) number of electron 184.0000039 magnetization augmentation part 6.1477409 magnetization Broyden mixing: rms(total) = 0.82820E-03 rms(broyden)= 0.82546E-03 rms(prec ) = 0.89397E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 8.2880 4.9552 2.6633 2.6633 2.1300 1.6441 1.3105 1.3105 1.0183 1.0183 1.0553 1.0553 0.9033 0.9033 0.9520 0.9499 0.9499 0.7039 0.7039 0.6585 0.6585 0.4051 0.4051 0.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.91370964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13664852 PAW double counting = 18911.48492371 -18767.01715854 entropy T*S EENTRO = 0.04995242 eigenvalues EBANDS = -2133.71681226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51401321 eV energy without entropy = -383.56396563 energy(sigma->0) = -383.53066402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1153616E-03 (-0.3911482E-06) number of electron 184.0000039 magnetization augmentation part 6.1477334 magnetization Broyden mixing: rms(total) = 0.38902E-03 rms(broyden)= 0.38816E-03 rms(prec ) = 0.42242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5808 8.3911 5.2986 2.9800 2.5886 1.8309 1.8309 1.3014 1.3014 1.1522 1.1522 1.0794 1.0794 1.0727 0.8842 0.8842 0.7049 0.7049 0.9100 0.9100 0.8672 0.6626 0.6626 0.4051 0.4051 0.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.94227110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13662447 PAW double counting = 18911.41229668 -18766.94460058 entropy T*S EENTRO = 0.04996373 eigenvalues EBANDS = -2133.68828436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51412858 eV energy without entropy = -383.56409231 energy(sigma->0) = -383.53078315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5640644E-04 (-0.4479130E-06) number of electron 184.0000039 magnetization augmentation part 6.1477347 magnetization Broyden mixing: rms(total) = 0.43664E-03 rms(broyden)= 0.43489E-03 rms(prec ) = 0.47808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5994 8.3868 5.6342 2.9634 2.5206 1.7499 1.7499 1.7987 1.7987 1.2209 1.2209 1.0993 1.0993 0.9913 0.9913 0.9064 0.9064 0.7043 0.7043 0.9267 0.8126 0.8126 0.6571 0.6571 0.4051 0.4051 0.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.94739305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13666390 PAW double counting = 18911.34962997 -18766.88191147 entropy T*S EENTRO = 0.05000546 eigenvalues EBANDS = -2133.68332238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51418498 eV energy without entropy = -383.56419044 energy(sigma->0) = -383.53085347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4911762E-04 (-0.1906540E-06) number of electron 184.0000039 magnetization augmentation part 6.1477169 magnetization Broyden mixing: rms(total) = 0.25697E-03 rms(broyden)= 0.25664E-03 rms(prec ) = 0.28582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6224 8.6655 5.9238 3.0659 2.5964 2.2507 2.2507 1.5743 1.5743 1.1309 1.1309 1.1228 1.1228 0.7045 0.7045 0.9798 0.9798 0.9162 0.9162 0.9769 0.9769 0.8273 0.8273 0.6572 0.6572 0.4051 0.4051 0.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.95293033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13673219 PAW double counting = 18911.39252984 -18766.92483891 entropy T*S EENTRO = 0.04999073 eigenvalues EBANDS = -2133.67786020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51423410 eV energy without entropy = -383.56422483 energy(sigma->0) = -383.53089768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2559612E-04 (-0.8964718E-07) number of electron 184.0000039 magnetization augmentation part 6.1477122 magnetization Broyden mixing: rms(total) = 0.17059E-03 rms(broyden)= 0.17030E-03 rms(prec ) = 0.18404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6296 8.6642 6.1074 2.8194 2.8194 2.5831 2.5831 1.4893 1.4893 1.1647 1.1647 1.1707 1.1707 1.1439 0.9608 0.9608 0.9115 0.9115 0.7044 0.7044 0.9211 0.9211 0.8383 0.8383 0.6582 0.6582 0.4051 0.4051 0.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.96428377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13674156 PAW double counting = 18911.37293403 -18766.90523513 entropy T*S EENTRO = 0.04998019 eigenvalues EBANDS = -2133.66653915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51425970 eV energy without entropy = -383.56423988 energy(sigma->0) = -383.53091976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1166004E-04 (-0.4169725E-07) number of electron 184.0000039 magnetization augmentation part 6.1477141 magnetization Broyden mixing: rms(total) = 0.94421E-04 rms(broyden)= 0.93907E-04 rms(prec ) = 0.10074E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6700 8.7652 6.4990 3.2714 2.9566 2.9566 2.4090 1.4730 1.4730 1.2589 1.2589 1.4330 1.2162 1.2162 0.9550 0.9550 0.9319 0.9319 0.7044 0.7044 0.9855 0.9855 0.8221 0.8221 0.8578 0.4051 0.4051 0.6577 0.6577 0.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.96613789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13670192 PAW double counting = 18911.37527101 -18766.90756299 entropy T*S EENTRO = 0.04997217 eigenvalues EBANDS = -2133.66465816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51427136 eV energy without entropy = -383.56424353 energy(sigma->0) = -383.53092875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1134932E-04 (-0.5394738E-07) number of electron 184.0000039 magnetization augmentation part 6.1477234 magnetization Broyden mixing: rms(total) = 0.11877E-03 rms(broyden)= 0.11852E-03 rms(prec ) = 0.12785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6505 8.7857 6.5476 3.5908 2.6885 2.6885 2.5702 1.7680 1.2966 1.2966 1.3507 1.3507 1.1628 1.1628 1.0156 1.0156 0.7044 0.7044 0.9092 0.9092 0.9629 0.9629 0.8992 0.8992 0.8430 0.8430 0.4051 0.4051 0.6580 0.6580 0.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.96974082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13672021 PAW double counting = 18911.36737427 -18766.89964964 entropy T*S EENTRO = 0.04996746 eigenvalues EBANDS = -2133.66109677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51428271 eV energy without entropy = -383.56425017 energy(sigma->0) = -383.53093853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1925742E-05 (-0.1453666E-07) number of electron 184.0000039 magnetization augmentation part 6.1477234 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.22043699 -Hartree energ DENC = -20153.97043615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13672847 PAW double counting = 18911.34765062 -18766.87992754 entropy T*S EENTRO = 0.04997102 eigenvalues EBANDS = -2133.66041363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51428463 eV energy without entropy = -383.56425565 energy(sigma->0) = -383.53094164 -------------------------------------------------------------------------------------------------------- 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 -57.5936 2 -57.4278 3 -57.9736 4 -57.6474 5 -57.5702 6 -58.0264 7 -93.0756 8 -93.5275 9 -93.0592 10 -92.7913 11 -92.7830 12 -93.1806 13 -93.5743 14 -93.1425 15 -92.8343 16 -92.8004 17 -79.3749 18 -79.7173 19 -80.4409 20 -80.2493 21 -79.4981 22 -79.8062 23 -80.5003 24 -80.2943 25 -71.9818 26 -72.2374 27 -72.2562 28 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10.99180 10.19681 10.07282 -0.34697 1.47144 -0.05458 Kinetic 2746.23148 2741.54802 2721.37179 -7.60691 20.79857 3.38791 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3364576 -11.1653991 -11.2888733 0.2321385 -0.0742596 0.0610246 in kB -2.0181128 -1.9876610 -2.0096419 0.0413252 -0.0132197 0.0108636 external PRESSURE = -2.0051386 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES 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0.593E+02 0.319E+02 0.113E-02 0.124E-02 0.268E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07652 10.58493 4.58298 0.011892 -0.011825 -0.001808 7.63316 7.97803 3.85352 -0.006169 -0.005913 0.000866 3.72707 9.15988 3.10393 -0.003985 -0.001166 0.000896 19.73045 12.73634 7.60521 0.005111 0.005398 0.001961 16.83122 11.57772 7.62582 0.008827 -0.000418 -0.002219 18.23154 15.47695 7.60207 -0.004050 0.005811 -0.008956 7.69225 9.84136 3.95614 0.023916 0.001756 -0.013852 4.67558 10.75233 3.36911 -0.009011 0.002480 0.008710 10.43862 10.82830 5.09754 -0.009652 -0.042905 0.013510 13.11481 9.53760 5.11197 -0.006779 0.010547 -0.004951 10.86970 8.48520 6.96477 -0.004419 0.018684 -0.009208 18.54636 11.45733 6.88944 0.008500 -0.007963 0.004319 19.66022 14.46818 6.93022 -0.020745 0.000375 0.003872 19.45754 8.40528 6.83580 -0.000935 0.016330 0.001821 17.50713 6.37858 5.77764 0.013398 0.013525 -0.021691 17.35498 7.29087 8.70084 -0.007081 -0.002958 0.040563 8.06810 10.49963 2.48624 0.010023 -0.011343 0.006713 8.89631 10.24385 5.01687 -0.004715 0.012306 -0.003536 5.40824 11.26622 1.95297 0.000084 0.003923 0.004984 3.61677 11.97395 3.78033 0.016248 0.009783 -0.011158 18.48030 11.62047 5.24407 -0.005658 0.012236 0.002770 19.14386 9.96407 7.25542 -0.008202 -0.007472 -0.003009 19.54570 14.24794 5.27286 -0.012736 0.007313 -0.000647 21.08415 15.30132 7.16485 0.027437 0.012426 0.004500 11.48242 9.57198 5.72530 -0.012572 0.000313 0.003651 9.99227 9.23907 8.24554 -0.012778 -0.003459 -0.009470 13.77629 11.13093 5.20514 -0.003423 0.008009 0.044184 18.09519 7.36253 7.10544 0.009935 0.000318 -0.022057 18.40849 7.66811 10.00779 0.004706 -0.012375 -0.007094 18.55619 5.12363 5.21641 0.004735 0.019165 -0.018443 5.72648 10.01297 5.45955 0.002712 0.007234 0.007368 6.31281 11.60208 4.94353 -0.002635 -0.002819 -0.000206 7.30574 10.90931 2.02611 -0.006623 -0.008019 0.004287 7.47812 7.51662 4.84003 -0.006756 0.001321 0.010976 8.58440 7.59635 3.45278 0.001846 -0.000845 -0.007392 6.82951 7.63836 3.18293 -0.006012 -0.010570 -0.007423 2.93188 9.28597 2.35286 0.003327 -0.000997 0.003881 3.25996 8.80715 4.03711 -0.001274 0.001203 -0.003839 4.39743 8.36198 2.75005 -0.005912 -0.001229 0.000340 4.85325 11.73308 1.30884 -0.009000 0.008175 -0.012549 2.76389 11.72535 4.16668 -0.014044 -0.008426 0.005745 10.93080 11.22974 3.75202 0.014223 0.008318 -0.024489 10.40205 12.00339 6.01336 -0.007020 0.020310 0.015961 13.83143 8.48615 5.89714 0.012057 -0.013139 0.012229 13.17527 9.19137 3.66026 0.001822 0.002174 -0.005957 9.92613 7.50339 6.35868 -0.003015 -0.007409 -0.005518 12.05369 7.79955 7.55244 0.003137 -0.001612 0.006070 9.04357 9.56830 8.07926 0.007711 -0.012150 -0.005381 10.46980 9.85047 8.90386 0.007370 0.007215 0.008941 14.45969 11.43080 4.51444 0.024990 0.004357 -0.029169 13.95252 11.57713 6.10310 -0.007340 -0.019084 -0.016056 19.60934 12.76603 8.70157 0.000279 0.008999 0.005852 20.75330 12.36394 7.41650 -0.001911 -0.006787 -0.003034 18.84683 12.46813 4.91382 -0.001184 -0.017432 0.013652 16.83112 11.38186 8.70866 0.010672 -0.001810 -0.000456 16.16909 10.83839 7.14988 0.002252 -0.010218 -0.002548 16.39615 12.57546 7.46079 0.001208 0.008680 -0.004871 18.20845 16.48607 7.16180 -0.001737 -0.005485 0.003630 18.29477 15.58715 8.69673 0.006951 -0.001345 -0.018213 17.26839 14.99448 7.37695 0.001886 0.001813 -0.002011 19.77622 14.99954 4.70391 0.003861 -0.006279 0.004170 21.09714 15.99726 7.83891 -0.004121 0.003846 0.007617 19.80182 8.30358 5.38387 0.002895 0.002995 0.008770 20.63277 7.99500 7.65801 -0.007997 0.001135 -0.002742 16.25374 5.74018 6.26925 -0.012583 -0.001237 0.010099 17.26278 7.23425 4.58239 0.001698 0.003459 0.008628 16.23496 8.27496 8.79610 0.003175 -0.012480 -0.001533 16.84280 5.89990 8.87560 0.008382 0.006634 -0.002826 18.60607 8.64125 10.22675 -0.001408 0.003207 0.001069 19.22153 7.08847 10.20422 -0.016367 0.010590 -0.003906 19.29273 5.34374 4.54931 -0.018078 -0.005719 0.012435 18.84048 4.36432 5.83083 0.000661 -0.009478 0.003179 ----------------------------------------------------------------------------------- total drift: 0.000753 -0.021928 -0.008526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5142846309 eV energy without entropy= -383.5642556467 energy(sigma->0) = -383.53094164 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.504 0.017 2.193 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.678 0.984 0.238 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.959 0.334 1.959 13 0.672 0.959 0.318 1.950 14 0.673 0.965 0.274 1.912 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.976 0.005 4.215 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.193 0.006 3.173 26 0.964 2.233 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.962 2.240 0.014 3.215 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 735.264 User time (sec): 658.558 System time (sec): 76.706 Elapsed time (sec): 736.755 Maximum memory used (kb): 1305268. Average memory used (kb): N/A Minor page faults: 397830 Major page faults: 0 Voluntary context switches: 13272