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 09:23:11 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 1.89 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- 37 1.10 39 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 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.256 0.492 0.263- 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 0.460- 22 1.65 21 1.65 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 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.524 0.165- 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 0.253- 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 0.351- 61 0.97 13 1.68 24 0.703 0.766 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.556 0.347- 51 1.02 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.76 16 1.76 29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 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 0.379 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.109 0.441 0.269- 3 1.10 39 0.146 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 0.365 0.562 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 0.538- 26 1.02 49 0.349 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 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 0.546 0.629 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 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.313- 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 0.306- 15 1.49 67 0.541 0.413 0.587- 16 1.49 68 0.562 0.295 0.592- 16 1.49 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.388- 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) 0.202646150 0.529267210 0.305267340 0.254333140 0.398677530 0.257015940 0.124155230 0.458054730 0.206976130 0.657712620 0.637136520 0.507030630 0.561012630 0.578810690 0.508749220 0.607666960 0.774080590 0.506513120 0.256449740 0.491826210 0.263497240 0.155882660 0.537525530 0.224509530 0.348026420 0.541280420 0.339839800 0.437249770 0.476815910 0.340948740 0.362400050 0.424319520 0.464202660 0.618264560 0.572983050 0.459669060 0.655360090 0.723686600 0.461841160 0.648666490 0.420476640 0.456094840 0.583552300 0.319200490 0.385111140 0.578447920 0.364268210 0.580106670 0.268805390 0.524214960 0.165209460 0.296743990 0.511907770 0.333853730 0.180179910 0.563164030 0.129927990 0.120714700 0.598543050 0.252701930 0.616045240 0.580985660 0.349950600 0.638424810 0.498419600 0.484182180 0.652153510 0.712270200 0.351326740 0.702678400 0.765806630 0.477459960 0.382872250 0.478792830 0.381898510 0.332959190 0.461692810 0.549633500 0.459476430 0.556299820 0.347327980 0.603204800 0.368341550 0.473770380 0.613507660 0.383366460 0.667392360 0.618337300 0.256416640 0.347603970 0.190921550 0.500863610 0.363776390 0.210565170 0.580160830 0.329083030 0.243541930 0.545395300 0.134816880 0.249130670 0.375514510 0.322735100 0.286042630 0.379455590 0.230327060 0.227541690 0.381774560 0.212254910 0.097705260 0.464551430 0.156882480 0.108514220 0.440585210 0.269177940 0.146366050 0.417980040 0.183406860 0.161642060 0.586791060 0.087286660 0.092197020 0.585888620 0.277980620 0.364532680 0.561672140 0.250285430 0.346616760 0.600092910 0.400863080 0.461018000 0.423947260 0.392996110 0.439161930 0.459565110 0.244232170 0.330995830 0.375164040 0.423596870 0.401887620 0.389869710 0.503385270 0.301349150 0.478043990 0.538247090 0.348738320 0.492614150 0.593390970 0.482164320 0.571435560 0.301061030 0.465379820 0.578797520 0.406876950 0.653809640 0.638628670 0.580188310 0.691805760 0.618699380 0.494179400 0.628262410 0.623234550 0.327701260 0.560799390 0.569271700 0.580967450 0.538970670 0.541718740 0.477107380 0.546386290 0.628609690 0.497406570 0.606851810 0.824526160 0.477374190 0.609925780 0.779508130 0.579469190 0.575506020 0.749990530 0.491905180 0.659495610 0.750011660 0.313387720 0.703123100 0.800196910 0.522944420 0.660124860 0.415334040 0.359293400 0.687828860 0.399702160 0.510930850 0.541678420 0.287453250 0.418038000 0.575396560 0.361942420 0.305534930 0.540933420 0.413101660 0.586601620 0.561696060 0.294558020 0.591549440 0.620044380 0.432142420 0.681473360 0.640664840 0.354590020 0.680482000 0.642746010 0.267223300 0.302871930 0.627684940 0.218064710 0.388126200 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) 0.20264615 0.52926721 0.30526734 0.25433314 0.39867753 0.25701594 0.12415523 0.45805473 0.20697613 0.65771262 0.63713652 0.50703063 0.56101263 0.57881069 0.50874922 0.60766696 0.77408059 0.50651312 0.25644974 0.49182621 0.26349724 0.15588266 0.53752553 0.22450953 0.34802642 0.54128042 0.33983980 0.43724977 0.47681591 0.34094874 0.36240005 0.42431952 0.46420266 0.61826456 0.57298305 0.45966906 0.65536009 0.72368660 0.46184116 0.64866649 0.42047664 0.45609484 0.58355230 0.31920049 0.38511114 0.57844792 0.36426821 0.58010667 0.26880539 0.52421496 0.16520946 0.29674399 0.51190777 0.33385373 0.18017991 0.56316403 0.12992799 0.12071470 0.59854305 0.25270193 0.61604524 0.58098566 0.34995060 0.63842481 0.49841960 0.48418218 0.65215351 0.71227020 0.35132674 0.70267840 0.76580663 0.47745996 0.38287225 0.47879283 0.38189851 0.33295919 0.46169281 0.54963350 0.45947643 0.55629982 0.34732798 0.60320480 0.36834155 0.47377038 0.61350766 0.38336646 0.66739236 0.61833730 0.25641664 0.34760397 0.19092155 0.50086361 0.36377639 0.21056517 0.58016083 0.32908303 0.24354193 0.54539530 0.13481688 0.24913067 0.37551451 0.32273510 0.28604263 0.37945559 0.23032706 0.22754169 0.38177456 0.21225491 0.09770526 0.46455143 0.15688248 0.10851422 0.44058521 0.26917794 0.14636605 0.41798004 0.18340686 0.16164206 0.58679106 0.08728666 0.09219702 0.58588862 0.27798062 0.36453268 0.56167214 0.25028543 0.34661676 0.60009291 0.40086308 0.46101800 0.42394726 0.39299611 0.43916193 0.45956511 0.24423217 0.33099583 0.37516404 0.42359687 0.40188762 0.38986971 0.50338527 0.30134915 0.47804399 0.53824709 0.34873832 0.49261415 0.59339097 0.48216432 0.57143556 0.30106103 0.46537982 0.57879752 0.40687695 0.65380964 0.63862867 0.58018831 0.69180576 0.61869938 0.49417940 0.62826241 0.62323455 0.32770126 0.56079939 0.56927170 0.58096745 0.53897067 0.54171874 0.47710738 0.54638629 0.62860969 0.49740657 0.60685181 0.82452616 0.47737419 0.60992578 0.77950813 0.57946919 0.57550602 0.74999053 0.49190518 0.65949561 0.75001166 0.31338772 0.70312310 0.80019691 0.52294442 0.66012486 0.41533404 0.35929340 0.68782886 0.39970216 0.51093085 0.54167842 0.28745325 0.41803800 0.57539656 0.36194242 0.30553493 0.54093342 0.41310166 0.58660162 0.56169606 0.29455802 0.59154944 0.62004438 0.43214242 0.68147336 0.64066484 0.35459002 0.68048200 0.64274601 0.26722330 0.30287193 0.62768494 0.21806471 0.38812620 position of ions in cartesian coordinates (Angst): 6.07938450 10.58534420 4.57901010 7.62999420 7.97355060 3.85523910 3.72465690 9.16109460 3.10464195 19.73137860 12.74273040 7.60545945 16.83037890 11.57621380 7.63123830 18.23000880 15.48161180 7.59769680 7.69349220 9.83652420 3.95245860 4.67647980 10.75051060 3.36764295 10.44079260 10.82560840 5.09759700 13.11749310 9.53631820 5.11423110 10.87200150 8.48639040 6.96303990 18.54793680 11.45966100 6.89503590 19.66080270 14.47373200 6.92761740 19.45999470 8.40953280 6.84142260 17.50656900 6.38400980 5.77666710 17.35343760 7.28536420 8.70160005 8.06416170 10.48429920 2.47814190 8.90231970 10.23815540 5.00780595 5.40539730 11.26328060 1.94891985 3.62144100 11.97086100 3.79052895 18.48135720 11.61971320 5.24925900 19.15274430 9.96839200 7.26273270 19.56460530 14.24540400 5.26990110 21.08035200 15.31613260 7.16189940 11.48616750 9.57585660 5.72847765 9.98877570 9.23385620 8.24450250 13.78429290 11.12599640 5.20991970 18.09614400 7.36683100 7.10655570 18.40522980 7.66732920 10.01088540 18.55011900 5.12833280 5.21405955 5.72764650 10.01727220 5.45664585 6.31695510 11.60321660 4.93624545 7.30625790 10.90790600 2.02225320 7.47392010 7.51029020 4.84102650 8.58127890 7.58911180 3.45490590 6.82625070 7.63549120 3.18382365 2.93115780 9.29102860 2.35323720 3.25542660 8.81170420 4.03766910 4.39098150 8.35960080 2.75110290 4.84926180 11.73582120 1.30929990 2.76591060 11.71777240 4.16970930 10.93598040 11.23344280 3.75428145 10.39850280 12.00185820 6.01294620 13.83054000 8.47894520 5.89494165 13.17485790 9.19130220 3.66348255 9.92987490 7.50328080 6.35395305 12.05662860 7.79739420 7.55077905 9.04047450 9.56087980 8.07370635 10.46214960 9.85228300 8.90086455 14.46492960 11.42871120 4.51591545 13.96139460 11.57595040 6.10315425 19.61428920 12.77257340 8.70282465 20.75417280 12.37398760 7.41269100 18.84787230 12.46469100 4.91551890 16.82398170 11.38543400 8.71451175 16.16912010 10.83437480 7.15661070 16.39158870 12.57219380 7.46109855 18.20555430 16.49052320 7.16061285 18.29777340 15.59016260 8.69203785 17.26518060 14.99981060 7.37857770 19.78486830 15.00023320 4.70081580 21.09369300 16.00393820 7.84416630 19.80374580 8.30668080 5.38940100 20.63486580 7.99404320 7.66396275 16.25035260 5.74906500 6.27057000 17.26189680 7.23884840 4.58302395 16.22800260 8.26203320 8.79902430 16.85088180 5.89116040 8.87324160 18.60133140 8.64284840 10.22210040 19.21994520 7.09180040 10.20723000 19.28238030 5.34446600 4.54307895 18.83054820 4.36129420 5.82189300 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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 2380 Maximum index for augmentation-charges 1419 (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) : 0.1447398E+04 (-0.4419220E+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 = 13791.70048315 -Hartree energ DENC = -19310.34154947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71402730 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02128956 eigenvalues EBANDS = -1103.54631811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.39788461 eV energy without entropy = 1447.37659504 energy(sigma->0) = 1447.39078808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219591E+04 (-0.1142514E+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 = 13791.70048315 -Hartree energ DENC = -19310.34154947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71402730 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01736766 eigenvalues EBANDS = -2323.13292384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.80735697 eV energy without entropy = 227.78998931 energy(sigma->0) = 227.80156775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5906966E+03 (-0.5873020E+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 = 13791.70048315 -Hartree energ DENC = -19310.34154947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71402730 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02811694 eigenvalues EBANDS = -2913.84025467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.88922457 eV energy without entropy = -362.91734152 energy(sigma->0) = -362.89859689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7062479E+02 (-0.7035640E+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 = 13791.70048315 -Hartree energ DENC = -19310.34154947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71402730 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03903860 eigenvalues EBANDS = -2984.47596656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51401480 eV energy without entropy = -433.55305340 energy(sigma->0) = -433.52702767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584491E+01 (-0.1582132E+01) number of electron 184.0000059 magnetization augmentation part 8.2870251 magnetization Broyden mixing: rms(total) = 0.42612E+01 rms(broyden)= 0.42587E+01 rms(prec ) = 0.44214E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -19310.34154947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71402730 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03923366 eigenvalues EBANDS = -2986.06065265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09850583 eV energy without entropy = -435.13773950 energy(sigma->0) = -435.11158372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600011E+02 (-0.1480599E+02) number of electron 184.0000045 magnetization augmentation part 6.3935375 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -19739.20746997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03542947 PAW double counting = 10122.26407317 -9976.77223282 entropy T*S EENTRO = 0.04722139 eigenvalues EBANDS = -2531.40760094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09839096 eV energy without entropy = -389.14561234 energy(sigma->0) = -389.11413142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474335E+01 (-0.1336618E+01) number of electron 184.0000042 magnetization augmentation part 6.0999798 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -19881.97120953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26283467 PAW double counting = 15017.50355457 -14872.73392860 entropy T*S EENTRO = 0.03028311 eigenvalues EBANDS = -2392.65777850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62405554 eV energy without entropy = -385.65433864 energy(sigma->0) = -385.63414991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1469119E+01 (-0.2201966E+00) number of electron 184.0000044 magnetization augmentation part 6.1967611 magnetization Broyden mixing: rms(total) = 0.43212E+00 rms(broyden)= 0.43205E+00 rms(prec ) = 0.45161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 2.2740 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -19954.96275917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24521330 PAW double counting = 17229.63711726 -17085.07597443 entropy T*S EENTRO = 0.03665061 eigenvalues EBANDS = -2321.97737313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15493681 eV energy without entropy = -384.19158741 energy(sigma->0) = -384.16715368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5468363E+00 (-0.1601987E+00) number of electron 184.0000044 magnetization augmentation part 6.1693435 magnetization Broyden mixing: rms(total) = 0.12713E+00 rms(broyden)= 0.12698E+00 rms(prec ) = 0.14561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 2.2980 1.0763 0.9441 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20037.68819705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44881897 PAW double counting = 18912.05737147 -18767.80382164 entropy T*S EENTRO = 0.01909088 eigenvalues EBANDS = -2242.58355191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60810053 eV energy without entropy = -383.62719141 energy(sigma->0) = -383.61446416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7738388E-01 (-0.1644000E-01) number of electron 184.0000043 magnetization augmentation part 6.1597896 magnetization Broyden mixing: rms(total) = 0.91374E-01 rms(broyden)= 0.91316E-01 rms(prec ) = 0.10784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 2.2880 1.1721 0.9803 0.9475 0.9475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20054.83876468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90529696 PAW double counting = 18980.70777243 -18836.42609194 entropy T*S EENTRO = 0.03672284 eigenvalues EBANDS = -2225.85784100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53071666 eV energy without entropy = -383.56743949 energy(sigma->0) = -383.54295760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3254155E-01 (-0.8163297E-02) number of electron 184.0000043 magnetization augmentation part 6.1578759 magnetization Broyden mixing: rms(total) = 0.63115E-01 rms(broyden)= 0.63018E-01 rms(prec ) = 0.79018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 2.1474 1.6988 1.0566 1.0566 0.7726 0.7726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20067.69443568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14800185 PAW double counting = 18988.27563027 -18843.94871971 entropy T*S EENTRO = 0.04498659 eigenvalues EBANDS = -2213.26582717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49817511 eV energy without entropy = -383.54316170 energy(sigma->0) = -383.51317064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1767657E-01 (-0.2232880E-02) number of electron 184.0000044 magnetization augmentation part 6.1554301 magnetization Broyden mixing: rms(total) = 0.70430E-01 rms(broyden)= 0.70233E-01 rms(prec ) = 0.84379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.1916 1.6992 1.0130 1.0130 0.9554 0.9554 0.3650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20083.50156687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41905506 PAW double counting = 18970.80750879 -18826.42922114 entropy T*S EENTRO = 0.04947334 eigenvalues EBANDS = -2197.76793646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48049854 eV energy without entropy = -383.52997187 energy(sigma->0) = -383.49698965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.9914664E-02 (-0.1984808E-02) number of electron 184.0000043 magnetization augmentation part 6.1520813 magnetization Broyden mixing: rms(total) = 0.54588E-01 rms(broyden)= 0.54349E-01 rms(prec ) = 0.67241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 2.3441 2.3441 1.1458 1.1458 0.9744 0.7312 0.7312 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20090.50969210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55714676 PAW double counting = 18977.04064830 -18832.65247936 entropy T*S EENTRO = 0.04971491 eigenvalues EBANDS = -2190.89811112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47058388 eV energy without entropy = -383.52029878 energy(sigma->0) = -383.48715551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3849321E-02 (-0.5596496E-02) number of electron 184.0000043 magnetization augmentation part 6.1536466 magnetization Broyden mixing: rms(total) = 0.82958E-01 rms(broyden)= 0.82668E-01 rms(prec ) = 0.93207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1838 2.5610 2.5610 1.1007 1.1007 0.9133 0.9098 0.9098 0.3302 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20107.29765062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81012981 PAW double counting = 18956.89463880 -18812.46297784 entropy T*S EENTRO = 0.05506191 eigenvalues EBANDS = -2174.40812536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46673455 eV energy without entropy = -383.52179647 energy(sigma->0) = -383.48508852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8523095E-02 (-0.1886537E-02) number of electron 184.0000043 magnetization augmentation part 6.1513119 magnetization Broyden mixing: rms(total) = 0.24025E-01 rms(broyden)= 0.23673E-01 rms(prec ) = 0.31940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2001 2.9947 2.6317 0.9983 0.9983 1.0571 1.0571 0.8429 0.8429 0.2891 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20115.24114634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92048830 PAW double counting = 18943.31864451 -18798.87343361 entropy T*S EENTRO = 0.05077349 eigenvalues EBANDS = -2166.57572656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45821146 eV energy without entropy = -383.50898495 energy(sigma->0) = -383.47513596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5457441E-02 (-0.6523883E-03) number of electron 184.0000043 magnetization augmentation part 6.1492618 magnetization Broyden mixing: rms(total) = 0.19858E-01 rms(broyden)= 0.19791E-01 rms(prec ) = 0.25121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 2.8777 2.6825 1.0589 1.0589 1.0615 1.0615 0.8056 0.7241 0.7241 0.2952 0.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20125.06305110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03595688 PAW double counting = 18924.30879618 -18779.85038964 entropy T*S EENTRO = 0.04897347 eigenvalues EBANDS = -2156.88614343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46366890 eV energy without entropy = -383.51264237 energy(sigma->0) = -383.47999339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3734430E-02 (-0.4841991E-03) number of electron 184.0000043 magnetization augmentation part 6.1496391 magnetization Broyden mixing: rms(total) = 0.13605E-01 rms(broyden)= 0.13576E-01 rms(prec ) = 0.19564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 3.6588 2.4583 1.6522 1.3153 0.9417 0.9417 1.0294 1.0294 0.5587 0.5080 0.2935 0.2935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20126.76620547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04491759 PAW double counting = 18924.21362802 -18779.75584294 entropy T*S EENTRO = 0.05032394 eigenvalues EBANDS = -2155.19641322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46740333 eV energy without entropy = -383.51772728 energy(sigma->0) = -383.48417798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1240155E-01 (-0.6736492E-03) number of electron 184.0000043 magnetization augmentation part 6.1486589 magnetization Broyden mixing: rms(total) = 0.17191E-01 rms(broyden)= 0.17136E-01 rms(prec ) = 0.20364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2061 3.9121 2.4745 1.5646 1.1719 1.1719 0.9809 0.9809 0.8318 0.8318 0.7194 0.4561 0.2916 0.2916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20136.70335436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12757155 PAW double counting = 18914.51197198 -18770.04977039 entropy T*S EENTRO = 0.04968312 eigenvalues EBANDS = -2145.35809552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47980488 eV energy without entropy = -383.52948801 energy(sigma->0) = -383.49636592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4451551E-02 (-0.2191606E-03) number of electron 184.0000043 magnetization augmentation part 6.1489957 magnetization Broyden mixing: rms(total) = 0.93619E-02 rms(broyden)= 0.93221E-02 rms(prec ) = 0.11723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 4.6002 2.5234 1.7681 1.7681 1.1362 1.1362 0.9246 0.9246 0.9988 0.5900 0.5900 0.5331 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20139.31785512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14018739 PAW double counting = 18910.26591021 -18765.80172490 entropy T*S EENTRO = 0.04930871 eigenvalues EBANDS = -2142.76227147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48425643 eV energy without entropy = -383.53356515 energy(sigma->0) = -383.50069267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1119380E-01 (-0.1600468E-03) number of electron 184.0000043 magnetization augmentation part 6.1488859 magnetization Broyden mixing: rms(total) = 0.10410E-01 rms(broyden)= 0.10383E-01 rms(prec ) = 0.11852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 5.8195 2.7012 2.3595 1.4280 1.1744 1.1744 0.9459 0.9459 1.0147 0.7392 0.7392 0.5147 0.5147 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20144.26909450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15170214 PAW double counting = 18907.43236044 -18762.96554067 entropy T*S EENTRO = 0.04996837 eigenvalues EBANDS = -2137.83703475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49545024 eV energy without entropy = -383.54541860 energy(sigma->0) = -383.51210636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5405813E-02 (-0.6810077E-04) number of electron 184.0000043 magnetization augmentation part 6.1483610 magnetization Broyden mixing: rms(total) = 0.48562E-02 rms(broyden)= 0.48356E-02 rms(prec ) = 0.56110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 6.1678 2.7992 2.3994 1.4909 1.2210 1.2210 0.9374 0.9374 0.9475 0.7977 0.7977 0.6570 0.5457 0.5457 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20146.49900541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15862628 PAW double counting = 18908.22095534 -18763.75485973 entropy T*S EENTRO = 0.04993777 eigenvalues EBANDS = -2135.61869904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50085605 eV energy without entropy = -383.55079382 energy(sigma->0) = -383.51750197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3464939E-02 (-0.2576587E-04) number of electron 184.0000043 magnetization augmentation part 6.1484994 magnetization Broyden mixing: rms(total) = 0.32690E-02 rms(broyden)= 0.32659E-02 rms(prec ) = 0.39015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 6.5025 3.1406 2.4520 1.4606 1.2306 1.2306 1.0358 1.0358 0.8740 0.8740 0.9174 0.9174 0.7860 0.5423 0.5423 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20147.01877478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15360691 PAW double counting = 18910.60129221 -18766.13496405 entropy T*S EENTRO = 0.04978334 eigenvalues EBANDS = -2135.09745336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50432099 eV energy without entropy = -383.55410433 energy(sigma->0) = -383.52091544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4098705E-02 (-0.2438101E-04) number of electron 184.0000043 magnetization augmentation part 6.1484972 magnetization Broyden mixing: rms(total) = 0.18926E-02 rms(broyden)= 0.18829E-02 rms(prec ) = 0.22886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 7.0983 3.3132 2.3940 1.5647 1.5647 1.5418 1.1000 1.1000 0.8675 0.8675 0.8622 0.8622 0.7323 0.7323 0.5474 0.5474 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20147.59809888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14891936 PAW double counting = 18914.61661988 -18770.15048133 entropy T*S EENTRO = 0.04981561 eigenvalues EBANDS = -2134.51738307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50841969 eV energy without entropy = -383.55823530 energy(sigma->0) = -383.52502490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2204741E-02 (-0.9974737E-05) number of electron 184.0000043 magnetization augmentation part 6.1484754 magnetization Broyden mixing: rms(total) = 0.19656E-02 rms(broyden)= 0.19649E-02 rms(prec ) = 0.22083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4865 7.4150 3.5666 2.2137 2.2137 1.8520 0.9859 0.9859 1.2058 0.9539 0.9539 0.9912 0.9912 0.7694 0.7694 0.7037 0.5441 0.5441 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20147.86544316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14476559 PAW double counting = 18915.31152393 -18770.84472676 entropy T*S EENTRO = 0.04981008 eigenvalues EBANDS = -2134.24874285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51062443 eV energy without entropy = -383.56043451 energy(sigma->0) = -383.52722779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1172752E-02 (-0.5191880E-05) number of electron 184.0000043 magnetization augmentation part 6.1483675 magnetization Broyden mixing: rms(total) = 0.17678E-02 rms(broyden)= 0.17628E-02 rms(prec ) = 0.19950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 7.6619 4.0527 2.3406 2.3406 1.4985 1.2113 1.2113 1.1440 1.1440 0.9885 0.9885 1.0047 0.8108 0.8108 0.7641 0.7641 0.5422 0.5422 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20147.97354774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14265105 PAW double counting = 18915.33890183 -18770.87203468 entropy T*S EENTRO = 0.04975158 eigenvalues EBANDS = -2134.13970798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51179719 eV energy without entropy = -383.56154877 energy(sigma->0) = -383.52838105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7612411E-03 (-0.3843902E-05) number of electron 184.0000043 magnetization augmentation part 6.1483284 magnetization Broyden mixing: rms(total) = 0.62015E-03 rms(broyden)= 0.61543E-03 rms(prec ) = 0.73980E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 7.9545 4.4415 2.5222 2.5222 1.5609 1.5609 1.0290 1.0290 1.1057 1.1057 1.0091 0.9890 0.9890 0.8346 0.8346 0.7230 0.7230 0.5421 0.5421 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20148.04088310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14124914 PAW double counting = 18915.34483165 -18770.87819496 entropy T*S EENTRO = 0.04978912 eigenvalues EBANDS = -2134.07153903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51255843 eV energy without entropy = -383.56234755 energy(sigma->0) = -383.52915480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4548986E-03 (-0.1405629E-05) number of electron 184.0000043 magnetization augmentation part 6.1483276 magnetization Broyden mixing: rms(total) = 0.42868E-03 rms(broyden)= 0.42796E-03 rms(prec ) = 0.51349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5722 8.1873 4.8506 2.6123 2.6123 1.6035 1.6035 1.1321 1.1321 1.1929 1.0683 1.0683 0.9521 0.9521 0.8380 0.8380 0.7558 0.7558 0.7648 0.5422 0.5422 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20148.07781596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14044701 PAW double counting = 18914.85634184 -18770.38965955 entropy T*S EENTRO = 0.04979505 eigenvalues EBANDS = -2134.03431046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51301333 eV energy without entropy = -383.56280838 energy(sigma->0) = -383.52961168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2035521E-03 (-0.6659632E-06) number of electron 184.0000043 magnetization augmentation part 6.1483203 magnetization Broyden mixing: rms(total) = 0.30266E-03 rms(broyden)= 0.30256E-03 rms(prec ) = 0.36480E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5915 8.2635 5.0248 2.6514 2.6514 1.7324 1.6113 1.6113 1.1508 1.1508 1.0870 1.0870 0.9975 0.9975 0.8396 0.8396 0.9387 0.7986 0.7506 0.7506 0.2922 0.2922 0.5422 0.5422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20148.10520667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14045897 PAW double counting = 18914.79301849 -18770.32636217 entropy T*S EENTRO = 0.04978927 eigenvalues EBANDS = -2134.00710352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51321688 eV energy without entropy = -383.56300614 energy(sigma->0) = -383.52981330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1603533E-03 (-0.5285626E-06) number of electron 184.0000043 magnetization augmentation part 6.1483231 magnetization Broyden mixing: rms(total) = 0.28941E-03 rms(broyden)= 0.28900E-03 rms(prec ) = 0.33694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6538 8.5892 5.5952 3.1595 2.6315 2.1512 1.6785 1.6785 1.1950 1.1950 0.9742 0.9742 1.1029 1.0718 1.0718 0.8423 0.8423 0.9013 0.9013 0.7335 0.7335 0.2922 0.2922 0.5421 0.5421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20148.12660119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14068387 PAW double counting = 18914.72440075 -18770.25781700 entropy T*S EENTRO = 0.04977316 eigenvalues EBANDS = -2133.98600557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51337723 eV energy without entropy = -383.56315040 energy(sigma->0) = -383.52996829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9391536E-04 (-0.4000283E-06) number of electron 184.0000043 magnetization augmentation part 6.1483284 magnetization Broyden mixing: rms(total) = 0.21573E-03 rms(broyden)= 0.21534E-03 rms(prec ) = 0.23571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6480 8.5978 5.7702 3.2422 2.5074 2.0650 2.0650 1.3705 1.3705 1.3439 1.3439 0.9733 0.9733 1.0110 1.0110 0.9556 0.9556 0.8462 0.8462 0.2922 0.2922 0.7961 0.7438 0.7438 0.5421 0.5421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20148.13951461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14056594 PAW double counting = 18914.54479198 -18770.07822640 entropy T*S EENTRO = 0.04977713 eigenvalues EBANDS = -2133.97305393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51347115 eV energy without entropy = -383.56324828 energy(sigma->0) = -383.53006352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2391902E-04 (-0.1384540E-06) number of electron 184.0000043 magnetization augmentation part 6.1483356 magnetization Broyden mixing: rms(total) = 0.11007E-03 rms(broyden)= 0.10977E-03 rms(prec ) = 0.12697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6851 8.6415 6.2058 3.6600 2.6527 2.2807 1.6563 1.6563 1.4845 1.4845 1.2210 1.2210 1.0048 1.0048 1.0195 1.0195 0.8402 0.8402 0.9438 0.9107 0.9107 0.2922 0.2922 0.7433 0.7433 0.5421 0.5421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20148.14063830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14045054 PAW double counting = 18914.53891005 -18770.07231452 entropy T*S EENTRO = 0.04978688 eigenvalues EBANDS = -2133.97187846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51349507 eV energy without entropy = -383.56328194 energy(sigma->0) = -383.53009069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.2343005E-04 (-0.1233953E-06) number of electron 184.0000043 magnetization augmentation part 6.1483307 magnetization Broyden mixing: rms(total) = 0.88257E-04 rms(broyden)= 0.87959E-04 rms(prec ) = 0.98494E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6777 8.7043 6.3766 3.8898 2.4691 2.4691 1.5431 1.5431 1.6085 1.6085 1.2516 1.2516 0.9944 0.9944 1.1711 0.2922 0.2922 0.9806 0.9806 0.8402 0.8402 0.5421 0.5421 0.9305 0.8521 0.8521 0.7392 0.7392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20148.14657198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14048565 PAW double counting = 18914.48672645 -18770.02012909 entropy T*S EENTRO = 0.04978717 eigenvalues EBANDS = -2133.96600544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51351850 eV energy without entropy = -383.56330567 energy(sigma->0) = -383.53011422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6316041E-05 (-0.3651300E-07) number of electron 184.0000043 magnetization augmentation part 6.1483307 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.70048315 -Hartree energ DENC = -20148.15090654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14054397 PAW double counting = 18914.51137835 -18770.04478353 entropy T*S EENTRO = 0.04978727 eigenvalues EBANDS = -2133.96173308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51352481 eV energy without entropy = -383.56331208 energy(sigma->0) = -383.53012057 -------------------------------------------------------------------------------------------------------- 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 -57.5873 2 -57.4226 3 -57.9747 4 -57.6535 5 -57.5836 6 -58.0304 7 -93.0735 8 -93.5234 9 -93.0545 10 -92.7929 11 -92.7831 12 -93.1969 13 -93.5775 14 -93.1397 15 -92.8328 16 -92.8049 17 -79.3796 18 -79.7236 19 -80.4416 20 -80.2485 21 -79.5088 22 -79.8113 23 -80.4966 24 -80.2874 25 -71.9872 26 -72.2342 27 -72.2629 28 -71.9453 29 -72.1626 30 -72.3490 31 -41.7110 32 -41.6162 33 -43.4225 34 -41.2186 35 -41.1715 36 -41.2803 37 -41.7790 38 -41.8102 39 -41.7420 40 -44.7623 41 -44.6896 42 -39.7646 43 -39.7357 44 -39.7041 45 -39.7753 46 -39.7198 47 -39.8023 48 -42.9262 49 -42.9335 50 -42.9249 51 -42.9945 52 -41.7641 53 -41.6849 54 -43.5567 55 -41.3829 56 -41.3130 57 -41.4513 58 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-5.9040 2.00001 89 -5.4056 2.05749 90 -5.4025 2.05486 91 -5.3562 1.97615 92 -5.3354 1.91149 93 -0.8349 -0.00000 94 -0.7707 -0.00000 95 -0.3737 -0.00000 96 -0.3479 -0.00000 97 -0.2076 -0.00000 98 -0.1124 -0.00000 99 -0.0654 -0.00000 100 -0.0444 -0.00000 101 0.1403 0.00000 102 0.2376 0.00000 103 0.2844 0.00000 104 0.3324 0.00000 105 0.3720 0.00000 106 0.4056 0.00000 107 0.5098 0.00000 108 0.5220 0.00000 109 0.5413 0.00000 110 0.5976 0.00000 111 0.6339 0.00000 112 0.6577 0.00000 113 0.6721 0.00000 114 0.6953 0.00000 115 0.7478 0.00000 116 0.7568 0.00000 117 0.8009 0.00000 118 0.8139 0.00000 119 0.8284 0.00000 120 0.8404 0.00000 121 0.9023 0.00000 122 0.9156 0.00000 123 0.9230 0.00000 124 1.0312 0.00000 125 1.0463 0.00000 126 1.0798 0.00000 127 1.0951 0.00000 128 1.1138 0.00000 129 1.1412 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.255 -3.075 0.101 0.202 -0.041 0.015 0.031 -0.007 -3.075 1.331 -0.076 -0.159 0.038 -0.008 -0.017 0.004 0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006 0.202 -0.159 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.041 0.038 -0.004 0.001 1.600 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5058.55495 3574.53538 5158.59729 596.97342 -449.05539 1358.99086 Hartree 7059.07124 5700.08191 7389.00289 497.87712 -376.61504 1317.99928 E(xc) -723.81804 -724.01610 -723.84545 0.27580 -0.30046 -0.11600 Local -14110.29948-11262.59310-14514.67650 -1087.28089 803.77303 -2679.08708 n-local -65.43566 -63.01445 -64.71695 0.08076 -0.26692 -1.36857 augment 11.02355 10.17603 10.08156 -0.32311 1.47513 -0.03898 Kinetic 2746.70412 2740.99950 2721.55815 -7.45483 20.84571 3.70793 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4365594 -11.0680797 -11.2362553 0.1482847 -0.1439535 0.0874539 in kB -2.0359329 -1.9703363 -2.0002748 0.0263976 -0.0256266 0.0155685 external PRESSURE = -2.0021813 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.922E+02 -.317E+02 -.107E+03 -.910E+02 0.303E+02 0.103E+03 -.113E+01 0.135E+01 0.327E+01 0.131E-04 -.302E-04 0.130E-03 0.525E+02 0.182E+03 0.263E+02 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-.911E-04 -.270E+02 -.583E+02 -.539E+02 0.283E+02 0.652E+02 0.554E+02 -.131E+01 -.688E+01 -.158E+01 0.543E-04 0.275E-03 0.214E-04 -.751E+02 0.566E+02 -.445E+02 0.808E+02 -.607E+02 0.460E+02 -.571E+01 0.411E+01 -.148E+01 0.227E-03 -.146E-03 -.528E-05 -.691E+02 0.115E+02 0.651E+02 0.742E+02 -.100E+02 -.700E+02 -.513E+01 -.151E+01 0.484E+01 -.686E-05 0.313E-04 0.352E-04 -.338E+02 0.833E+02 -.324E+02 0.357E+02 -.888E+02 0.366E+02 -.190E+01 0.546E+01 -.423E+01 -.840E-05 0.537E-04 0.214E-05 ----------------------------------------------------------------------------------------------- 0.413E+02 -.601E+02 -.321E+02 0.270E-12 -.696E-12 -.156E-12 -.413E+02 0.600E+02 0.321E+02 0.198E-03 -.949E-03 -.726E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07938 10.58534 4.57901 0.040225 -0.017811 -0.018834 7.62999 7.97355 3.85524 0.017616 -0.033667 -0.004130 3.72466 9.16109 3.10464 0.004178 -0.013636 -0.001917 19.73138 12.74273 7.60546 -0.013836 0.019950 0.028985 16.83038 11.57621 7.63124 -0.002417 0.011158 -0.034309 18.23001 15.48161 7.59770 -0.007827 -0.037825 -0.006875 7.69349 9.83652 3.95246 -0.002733 -0.017445 0.012970 4.67648 10.75051 3.36764 0.020132 0.013270 0.022514 10.44079 10.82561 5.09760 0.006688 0.034956 -0.013458 13.11749 9.53632 5.11423 -0.001077 -0.000365 0.003686 10.87200 8.48639 6.96304 -0.007527 -0.039167 0.028639 18.54794 11.45966 6.89504 0.012995 -0.025481 0.010508 19.66080 14.47373 6.92762 -0.003861 0.017955 -0.010763 19.45999 8.40953 6.84142 0.012325 -0.033650 0.004277 17.50657 6.38401 5.77667 -0.028907 0.029505 0.044497 17.35344 7.28536 8.70160 0.050857 0.009658 0.040639 8.06416 10.48430 2.47814 0.007109 0.020292 -0.033707 8.90232 10.23816 5.00781 -0.047942 0.001284 0.004705 5.40540 11.26328 1.94892 -0.019555 0.023885 -0.002081 3.62144 11.97086 3.79053 -0.026567 0.012342 -0.008895 18.48136 11.61971 5.24926 -0.035455 -0.025668 0.022443 19.15274 9.96839 7.26273 -0.035366 0.037371 -0.001899 19.56461 14.24540 5.26990 -0.045405 0.017161 0.009681 21.08035 15.31613 7.16190 0.016127 -0.009779 0.011493 11.48617 9.57586 5.72848 0.000290 -0.033827 0.011402 9.98878 9.23386 8.24450 0.031121 0.023903 0.010621 13.78429 11.12600 5.20992 0.042777 0.014014 -0.084403 18.09614 7.36683 7.10656 -0.008439 -0.007597 -0.017759 18.40523 7.66733 10.01089 -0.056484 0.019272 -0.040175 18.55012 5.12833 5.21406 0.008768 -0.054431 0.022706 5.72765 10.01727 5.45665 0.003160 -0.003176 0.026024 6.31696 11.60322 4.93625 -0.005666 0.001937 0.000481 7.30626 10.90791 2.02225 0.010343 -0.031556 0.021445 7.47392 7.51029 4.84103 -0.007633 0.015858 0.006305 8.58128 7.58911 3.45491 -0.019804 0.008323 -0.002694 6.82625 7.63549 3.18382 -0.004462 -0.010991 -0.007493 2.93116 9.29103 2.35324 -0.013738 -0.003489 -0.007982 3.25543 8.81170 4.03767 -0.005187 -0.002760 0.002381 4.39098 8.35960 2.75110 -0.005272 0.003179 0.002253 4.84926 11.73582 1.30930 0.003759 -0.001749 -0.002772 2.76591 11.71777 4.16971 0.011383 0.005659 -0.009686 10.93598 11.23344 3.75428 0.016554 -0.000873 -0.017257 10.39850 12.00186 6.01295 -0.011659 0.009879 0.014693 13.83054 8.47895 5.89494 0.010455 -0.005846 0.016747 13.17486 9.19130 3.66348 0.003828 0.003552 -0.028670 9.92987 7.50328 6.35395 0.008308 0.006669 -0.001515 12.05663 7.79739 7.55078 -0.024071 0.020419 -0.004256 9.04047 9.56088 8.07371 -0.013264 -0.010009 -0.009888 10.46215 9.85228 8.90086 -0.005389 -0.019622 -0.015987 14.46493 11.42871 4.51592 -0.014334 -0.020612 -0.000655 13.96139 11.57595 6.10315 -0.002273 0.011788 0.078843 19.61429 12.77257 8.70282 0.003117 0.011454 -0.011577 20.75417 12.37399 7.41269 0.012698 -0.025730 -0.002182 18.84787 12.46469 4.91552 0.021477 0.020977 0.001913 16.82398 11.38543 8.71451 0.029395 -0.006741 0.011975 16.16912 10.83437 7.15661 0.021881 -0.004221 -0.002136 16.39159 12.57219 7.46110 0.015524 -0.001747 -0.005685 18.20555 16.49052 7.16061 -0.002230 0.031536 -0.018160 18.29777 15.59016 8.69204 0.010604 0.001244 -0.006165 17.26518 14.99981 7.37858 0.005133 -0.001498 -0.011527 19.78487 15.00023 4.70082 0.003876 -0.012973 0.009167 21.09369 16.00394 7.84417 -0.006035 0.003818 0.013300 19.80375 8.30668 5.38940 0.006410 0.009763 0.008467 20.63487 7.99404 7.66396 -0.025408 0.010012 -0.013133 16.25035 5.74906 6.27057 0.009466 0.007752 0.001286 17.26190 7.23885 4.58302 0.000830 0.024748 -0.012227 16.22800 8.26203 8.79902 -0.005698 -0.006381 -0.003428 16.85088 5.89116 8.87324 0.005495 -0.000712 0.001425 18.60133 8.64285 10.22210 0.000053 -0.007870 0.005796 19.21995 7.09180 10.20723 0.019856 -0.013980 0.002678 19.28238 5.34447 4.54308 0.023762 0.004404 -0.025133 18.83055 4.36129 5.82189 -0.013055 0.023940 -0.015532 ----------------------------------------------------------------------------------- total drift: 0.013373 -0.036514 -0.001221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5135248122 eV energy without entropy= -383.5633120839 energy(sigma->0) = -383.53012057 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.193 4 0.672 1.493 0.013 2.177 5 0.672 1.503 0.017 2.192 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.673 0.959 0.318 1.950 9 0.677 0.963 0.267 1.908 10 0.678 0.985 0.239 1.902 11 0.679 0.980 0.234 1.894 12 0.665 0.957 0.333 1.956 13 0.672 0.958 0.318 1.948 14 0.673 0.965 0.274 1.912 15 0.679 0.982 0.236 1.896 16 0.679 0.979 0.236 1.894 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 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 2.944 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.964 2.232 0.014 3.210 27 0.963 2.237 0.014 3.214 28 0.975 2.194 0.006 3.174 29 0.962 2.239 0.014 3.215 30 0.964 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 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 0.155 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 0.162 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 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 694.100 User time (sec): 618.444 System time (sec): 75.656 Elapsed time (sec): 694.583 Maximum memory used (kb): 1305448. Average memory used (kb): N/A Minor page faults: 388217 Major page faults: 0 Voluntary context switches: 11560