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 05:27:43 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.254 0.399 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 0.509- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.256 0.492 0.264- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.156 0.537 0.224- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.48 43 1.48 18 1.65 25 1.75 10 0.437 0.477 0.341- 44 1.49 45 1.49 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 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 0.364 0.580- 68 1.50 67 1.50 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 1.66 19 0.180 0.563 0.130- 40 0.97 8 1.67 20 0.121 0.598 0.253- 41 0.97 8 1.66 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.639 0.499 0.484- 14 1.65 12 1.65 23 0.653 0.712 0.351- 61 0.97 13 1.68 24 0.702 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 0.348- 51 1.01 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.613 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.618 0.256 0.347- 71 1.01 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 33 0.244 0.546 0.134- 17 0.98 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.231- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 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 0.364 0.562 0.251- 9 1.48 43 0.347 0.600 0.401- 9 1.48 44 0.461 0.424 0.393- 10 1.49 45 0.439 0.459 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 0.466 0.579 0.407- 27 1.01 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.10 54 0.628 0.623 0.327- 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 0.628 0.498- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.580- 6 1.10 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.800 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 0.288 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.49 67 0.541 0.413 0.587- 16 1.50 68 0.562 0.294 0.591- 16 1.50 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.681- 29 1.02 71 0.643 0.267 0.303- 30 1.01 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) 0.202592320 0.529427910 0.305178330 0.254353230 0.398695670 0.257086100 0.124128150 0.458044160 0.206953530 0.657679730 0.637232800 0.506972960 0.560942370 0.578769750 0.508968700 0.607681490 0.774127630 0.506629920 0.256311560 0.491822640 0.263584700 0.155916810 0.537464970 0.224369780 0.348076100 0.541467300 0.339749370 0.437312910 0.476704710 0.341015210 0.362478930 0.424246620 0.464232540 0.618246120 0.573017400 0.459754540 0.655347510 0.723656170 0.461684500 0.648750900 0.420479260 0.456267450 0.583504710 0.319249250 0.385333360 0.578454350 0.364226650 0.579959930 0.268629660 0.523956800 0.165099090 0.296884730 0.511580190 0.333557480 0.180226490 0.562908350 0.129796220 0.120867770 0.598320920 0.253043650 0.616210100 0.580967030 0.349900880 0.638682040 0.498600440 0.484425910 0.652694740 0.712111790 0.351092710 0.702468200 0.766082610 0.477289710 0.382971290 0.478928280 0.382004820 0.332869660 0.461531470 0.549555600 0.459462660 0.556199930 0.347644020 0.603199800 0.368433470 0.473846680 0.613434770 0.383242860 0.667489800 0.618293170 0.256492760 0.347472520 0.190868510 0.500802370 0.363513700 0.210663770 0.580310590 0.328883760 0.243573180 0.545601090 0.134468470 0.249151930 0.375303180 0.322550390 0.286007280 0.379308700 0.230571570 0.227537560 0.381911960 0.212429220 0.097670760 0.464686450 0.156832040 0.108481290 0.440702070 0.269245140 0.146335960 0.417959350 0.183439500 0.161618630 0.586799720 0.087437830 0.092159940 0.585755910 0.278149790 0.364494960 0.561731810 0.250583560 0.346660990 0.599928820 0.400666000 0.460920990 0.423868740 0.392757450 0.439138200 0.459461510 0.244394480 0.331079630 0.375272570 0.423580490 0.401940740 0.389791190 0.503208210 0.301336010 0.478036450 0.538256580 0.348604730 0.492650860 0.593262470 0.482199560 0.571463190 0.301221160 0.465531780 0.578894160 0.406686570 0.653879320 0.638591870 0.580088930 0.691850870 0.619048150 0.494137660 0.628225730 0.623288770 0.327491360 0.560528880 0.569378380 0.581269070 0.538889160 0.541753070 0.477336080 0.546250950 0.628465390 0.497544410 0.606838020 0.824625020 0.477317310 0.609873430 0.779598640 0.579710410 0.575485610 0.750106980 0.492045710 0.659565980 0.750101260 0.313227930 0.703124660 0.800261770 0.522883360 0.660092620 0.415327230 0.359301610 0.687943830 0.399650100 0.511155460 0.541671690 0.287586620 0.417905780 0.575368620 0.361881120 0.305490350 0.540806420 0.413009060 0.586692140 0.561732850 0.294324010 0.591493510 0.620012750 0.432188580 0.681299090 0.640689850 0.354663710 0.680596180 0.642619730 0.267274320 0.302724780 0.627578180 0.217948580 0.387998620 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) 0.20259232 0.52942791 0.30517833 0.25435323 0.39869567 0.25708610 0.12412815 0.45804416 0.20695353 0.65767973 0.63723280 0.50697296 0.56094237 0.57876975 0.50896870 0.60768149 0.77412763 0.50662992 0.25631156 0.49182264 0.26358470 0.15591681 0.53746497 0.22436978 0.34807610 0.54146730 0.33974937 0.43731291 0.47670471 0.34101521 0.36247893 0.42424662 0.46423254 0.61824612 0.57301740 0.45975454 0.65534751 0.72365617 0.46168450 0.64875090 0.42047926 0.45626745 0.58350471 0.31924925 0.38533336 0.57845435 0.36422665 0.57995993 0.26862966 0.52395680 0.16509909 0.29688473 0.51158019 0.33355748 0.18022649 0.56290835 0.12979622 0.12086777 0.59832092 0.25304365 0.61621010 0.58096703 0.34990088 0.63868204 0.49860044 0.48442591 0.65269474 0.71211179 0.35109271 0.70246820 0.76608261 0.47728971 0.38297129 0.47892828 0.38200482 0.33286966 0.46153147 0.54955560 0.45946266 0.55619993 0.34764402 0.60319980 0.36843347 0.47384668 0.61343477 0.38324286 0.66748980 0.61829317 0.25649276 0.34747252 0.19086851 0.50080237 0.36351370 0.21066377 0.58031059 0.32888376 0.24357318 0.54560109 0.13446847 0.24915193 0.37530318 0.32255039 0.28600728 0.37930870 0.23057157 0.22753756 0.38191196 0.21242922 0.09767076 0.46468645 0.15683204 0.10848129 0.44070207 0.26924514 0.14633596 0.41795935 0.18343950 0.16161863 0.58679972 0.08743783 0.09215994 0.58575591 0.27814979 0.36449496 0.56173181 0.25058356 0.34666099 0.59992882 0.40066600 0.46092099 0.42386874 0.39275745 0.43913820 0.45946151 0.24439448 0.33107963 0.37527257 0.42358049 0.40194074 0.38979119 0.50320821 0.30133601 0.47803645 0.53825658 0.34860473 0.49265086 0.59326247 0.48219956 0.57146319 0.30122116 0.46553178 0.57889416 0.40668657 0.65387932 0.63859187 0.58008893 0.69185087 0.61904815 0.49413766 0.62822573 0.62328877 0.32749136 0.56052888 0.56937838 0.58126907 0.53888916 0.54175307 0.47733608 0.54625095 0.62846539 0.49754441 0.60683802 0.82462502 0.47731731 0.60987343 0.77959864 0.57971041 0.57548561 0.75010698 0.49204571 0.65956598 0.75010126 0.31322793 0.70312466 0.80026177 0.52288336 0.66009262 0.41532723 0.35930161 0.68794383 0.39965010 0.51115546 0.54167169 0.28758662 0.41790578 0.57536862 0.36188112 0.30549035 0.54080642 0.41300906 0.58669214 0.56173285 0.29432401 0.59149351 0.62001275 0.43218858 0.68129909 0.64068985 0.35466371 0.68059618 0.64261973 0.26727432 0.30272478 0.62757818 0.21794858 0.38799862 position of ions in cartesian coordinates (Angst): 6.07776960 10.58855820 4.57767495 7.63059690 7.97391340 3.85629150 3.72384450 9.16088320 3.10430295 19.73039190 12.74465600 7.60459440 16.82827110 11.57539500 7.63453050 18.23044470 15.48255260 7.59944880 7.68934680 9.83645280 3.95377050 4.67750430 10.74929940 3.36554670 10.44228300 10.82934600 5.09624055 13.11938730 9.53409420 5.11522815 10.87436790 8.48493240 6.96348810 18.54738360 11.46034800 6.89631810 19.66042530 14.47312340 6.92526750 19.46252700 8.40958520 6.84401175 17.50514130 6.38498500 5.78000040 17.35363050 7.28453300 8.69939895 8.05888980 10.47913600 2.47648635 8.90654190 10.23160380 5.00336220 5.40679470 11.25816700 1.94694330 3.62603310 11.96641840 3.79565475 18.48630300 11.61934060 5.24851320 19.16046120 9.97200880 7.26638865 19.58084220 14.24223580 5.26639065 21.07404600 15.32165220 7.15934565 11.48913870 9.57856560 5.73007230 9.98608980 9.23062940 8.24333400 13.78387980 11.12399860 5.21466030 18.09599400 7.36866940 7.10770020 18.40304310 7.66485720 10.01234700 18.54879510 5.12985520 5.21208780 5.72605530 10.01604740 5.45270550 6.31991310 11.60621180 4.93325640 7.30719540 10.91202180 2.01702705 7.47455790 7.50606360 4.83825585 8.58021840 7.58617400 3.45857355 6.82612680 7.63823920 3.18643830 2.93012280 9.29372900 2.35248060 3.25443870 8.81404140 4.03867710 4.39007880 8.35918700 2.75159250 4.84855890 11.73599440 1.31156745 2.76479820 11.71511820 4.17224685 10.93484880 11.23463620 3.75875340 10.39982970 11.99857640 6.00999000 13.82762970 8.47737480 5.89136175 13.17414600 9.18923020 3.66591720 9.93238890 7.50545140 6.35370735 12.05822220 7.79582380 7.54812315 9.04008030 9.56072900 8.07384870 10.45814190 9.85301720 8.89893705 14.46598680 11.42926380 4.51831740 13.96595340 11.57788320 6.10029855 19.61637960 12.77183740 8.70133395 20.75552610 12.38096300 7.41206490 18.84677190 12.46577540 4.91237040 16.81586640 11.38756760 8.71903605 16.16667480 10.83506140 7.16004120 16.38752850 12.56930780 7.46316615 18.20514060 16.49250040 7.15975965 18.29620290 15.59197280 8.69565615 17.26456830 15.00213960 7.38068565 19.78697940 15.00202520 4.69841895 21.09373980 16.00523540 7.84325040 19.80277860 8.30654460 5.38952415 20.63831490 7.99300200 7.66733190 16.25015070 5.75173240 6.26858670 17.26105860 7.23762240 4.58235525 16.22419260 8.26018120 8.80038210 16.85198550 5.88648020 8.87240265 18.60038250 8.64377160 10.21948635 19.22069550 7.09327420 10.20894270 19.27859190 5.34548640 4.54087170 18.82734540 4.35897160 5.81997930 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2381 Maximum index for augmentation-charges 1418 (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) : 0.1447227E+04 (-0.4419084E+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 = 13789.35421028 -Hartree energ DENC = -19308.28504713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70183418 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02112013 eigenvalues EBANDS = -1103.41484844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.22722120 eV energy without entropy = 1447.20610107 energy(sigma->0) = 1447.22018116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219405E+04 (-0.1142309E+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 = 13789.35421028 -Hartree energ DENC = -19308.28504713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70183418 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01734644 eigenvalues EBANDS = -2322.81641845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.82187750 eV energy without entropy = 227.80453106 energy(sigma->0) = 227.81609535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5906752E+03 (-0.5872685E+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 = 13789.35421028 -Hartree energ DENC = -19308.28504713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70183418 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02831474 eigenvalues EBANDS = -2913.50260170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85333744 eV energy without entropy = -362.88165219 energy(sigma->0) = -362.86277569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7065537E+02 (-0.7038499E+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 = 13789.35421028 -Hartree energ DENC = -19308.28504713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70183418 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03912179 eigenvalues EBANDS = -2984.16878109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50870979 eV energy without entropy = -433.54783158 energy(sigma->0) = -433.52175039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1586177E+01 (-0.1583811E+01) number of electron 184.0000078 magnetization augmentation part 8.2860251 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+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 = 13789.35421028 -Hartree energ DENC = -19308.28504713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70183418 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03954235 eigenvalues EBANDS = -2985.75537876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09488689 eV energy without entropy = -435.13442924 energy(sigma->0) = -435.10806768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600517E+02 (-0.1482895E+02) number of electron 184.0000063 magnetization augmentation part 6.3922040 magnetization Broyden mixing: rms(total) = 0.20787E+01 rms(broyden)= 0.20779E+01 rms(prec ) = 0.21170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -19737.32704741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.02419616 PAW double counting = 10121.42197319 -9975.93059657 entropy T*S EENTRO = 0.04383956 eigenvalues EBANDS = -2530.91800138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08972058 eV energy without entropy = -389.13356013 energy(sigma->0) = -389.10433376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3487144E+01 (-0.1304295E+01) number of electron 184.0000060 magnetization augmentation part 6.0991746 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 1.2905 1.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -19879.91254531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25107707 PAW double counting = 15013.84878947 -14869.08055121 entropy T*S EENTRO = 0.03938284 eigenvalues EBANDS = -2392.34464562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60257687 eV energy without entropy = -385.64195971 energy(sigma->0) = -385.61570449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1457749E+01 (-0.2238610E+00) number of electron 184.0000061 magnetization augmentation part 6.1955314 magnetization Broyden mixing: rms(total) = 0.42828E+00 rms(broyden)= 0.42822E+00 rms(prec ) = 0.44748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.2671 1.0727 1.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -19952.95619528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24616890 PAW double counting = 17233.22937419 -17088.67028544 entropy T*S EENTRO = 0.03269693 eigenvalues EBANDS = -2321.62250318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14482800 eV energy without entropy = -384.17752493 energy(sigma->0) = -384.15572697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5711351E+00 (-0.8540167E-01) number of electron 184.0000061 magnetization augmentation part 6.1699551 magnetization Broyden mixing: rms(total) = 0.11544E+00 rms(broyden)= 0.11529E+00 rms(prec ) = 0.13549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 2.2972 1.0531 0.9902 0.9902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20035.77354359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40285468 PAW double counting = 18898.81615547 -18754.56185670 entropy T*S EENTRO = 0.03769311 eigenvalues EBANDS = -2242.09091169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57369285 eV energy without entropy = -383.61138595 energy(sigma->0) = -383.58625722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5410425E-01 (-0.4184793E-01) number of electron 184.0000061 magnetization augmentation part 6.1555856 magnetization Broyden mixing: rms(total) = 0.10860E+00 rms(broyden)= 0.10838E+00 rms(prec ) = 0.12504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 2.3095 1.1287 0.9603 0.7372 0.7372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20054.81096429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94251327 PAW double counting = 18975.81475848 -18831.53380761 entropy T*S EENTRO = 0.04236025 eigenvalues EBANDS = -2223.57036457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51958860 eV energy without entropy = -383.56194884 energy(sigma->0) = -383.53370868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2318951E-01 (-0.2198707E-01) number of electron 184.0000060 magnetization augmentation part 6.1536494 magnetization Broyden mixing: rms(total) = 0.87450E-01 rms(broyden)= 0.87215E-01 rms(prec ) = 0.10407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 2.2293 1.4448 1.0321 1.0321 0.5286 0.5286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20061.65405121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08147385 PAW double counting = 18990.77977536 -18846.47414203 entropy T*S EENTRO = 0.04528456 eigenvalues EBANDS = -2216.87065549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49639908 eV energy without entropy = -383.54168365 energy(sigma->0) = -383.51149394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1598151E-01 (-0.1659240E-01) number of electron 184.0000061 magnetization augmentation part 6.1557742 magnetization Broyden mixing: rms(total) = 0.65420E-01 rms(broyden)= 0.65215E-01 rms(prec ) = 0.80632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 2.2685 2.2685 1.1155 1.1155 0.8916 0.4792 0.4792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20073.27923596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25706372 PAW double counting = 18965.68321077 -18821.33016581 entropy T*S EENTRO = 0.04584503 eigenvalues EBANDS = -2205.45305121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48041757 eV energy without entropy = -383.52626260 energy(sigma->0) = -383.49569925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2656837E-01 (-0.7635542E-02) number of electron 184.0000060 magnetization augmentation part 6.1548629 magnetization Broyden mixing: rms(total) = 0.70390E-01 rms(broyden)= 0.70256E-01 rms(prec ) = 0.81224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 2.4651 2.4651 1.1244 1.1244 0.9171 0.5496 0.5496 0.4143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20097.37438360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68385366 PAW double counting = 18964.93492475 -18820.51446983 entropy T*S EENTRO = 0.04948889 eigenvalues EBANDS = -2181.82917896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45384920 eV energy without entropy = -383.50333809 energy(sigma->0) = -383.47034550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4888944E-02 (-0.5310436E-02) number of electron 184.0000060 magnetization augmentation part 6.1512399 magnetization Broyden mixing: rms(total) = 0.63325E-01 rms(broyden)= 0.62996E-01 rms(prec ) = 0.72831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1586 2.6204 2.6204 1.0894 1.0894 0.9141 0.5689 0.5689 0.4780 0.4780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20105.36930394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80254091 PAW double counting = 18955.35224880 -18810.91464802 entropy T*S EENTRO = 0.05152139 eigenvalues EBANDS = -2173.96723528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44896026 eV energy without entropy = -383.50048165 energy(sigma->0) = -383.46613405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2859116E-02 (-0.6270097E-02) number of electron 184.0000060 magnetization augmentation part 6.1502227 magnetization Broyden mixing: rms(total) = 0.26720E-01 rms(broyden)= 0.26458E-01 rms(prec ) = 0.35453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 2.7258 2.7258 1.1158 1.1158 0.9774 0.9774 0.5203 0.5203 0.4775 0.4775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20113.15967641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91981295 PAW double counting = 18946.01215219 -18801.56610616 entropy T*S EENTRO = 0.05147087 eigenvalues EBANDS = -2166.29967047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44610114 eV energy without entropy = -383.49757201 energy(sigma->0) = -383.46325810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6538426E-02 (-0.1590380E-02) number of electron 184.0000060 magnetization augmentation part 6.1477852 magnetization Broyden mixing: rms(total) = 0.26541E-01 rms(broyden)= 0.26461E-01 rms(prec ) = 0.32120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 3.2168 2.5841 1.2843 1.2843 1.0386 1.0386 0.4977 0.4977 0.5040 0.5040 0.4093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20121.54748721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00644079 PAW double counting = 18926.49561283 -18782.04290621 entropy T*S EENTRO = 0.04912524 eigenvalues EBANDS = -2158.00934089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45263957 eV energy without entropy = -383.50176481 energy(sigma->0) = -383.46901465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6183859E-02 (-0.3315688E-03) number of electron 184.0000060 magnetization augmentation part 6.1468056 magnetization Broyden mixing: rms(total) = 0.26317E-01 rms(broyden)= 0.26309E-01 rms(prec ) = 0.30970E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2233 3.6210 2.5013 1.4829 1.4829 0.9686 0.9686 0.8601 0.8601 0.5119 0.5119 0.4553 0.4553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20128.73905758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07536627 PAW double counting = 18911.94924162 -18767.49034015 entropy T*S EENTRO = 0.04918542 eigenvalues EBANDS = -2150.89913488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45882343 eV energy without entropy = -383.50800884 energy(sigma->0) = -383.47521857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1014255E-01 (-0.9609158E-03) number of electron 184.0000060 magnetization augmentation part 6.1475372 magnetization Broyden mixing: rms(total) = 0.10839E-01 rms(broyden)= 0.10731E-01 rms(prec ) = 0.13491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 4.1365 2.3945 2.1018 1.2042 1.0347 1.0347 1.0455 0.7058 0.7058 0.5132 0.5132 0.4506 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20135.70443137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11961918 PAW double counting = 18906.34293664 -18761.88100436 entropy T*S EENTRO = 0.05053157 eigenvalues EBANDS = -2143.99253352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46896597 eV energy without entropy = -383.51949754 energy(sigma->0) = -383.48580983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6012629E-02 (-0.1791141E-03) number of electron 184.0000060 magnetization augmentation part 6.1477489 magnetization Broyden mixing: rms(total) = 0.69832E-02 rms(broyden)= 0.69661E-02 rms(prec ) = 0.89280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 4.4213 2.4362 2.1227 1.1191 1.1191 1.0945 1.0945 1.0366 0.7176 0.7176 0.5134 0.5134 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20139.22077091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13842946 PAW double counting = 18904.26554479 -18759.80190710 entropy T*S EENTRO = 0.04972164 eigenvalues EBANDS = -2140.50191235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47497860 eV energy without entropy = -383.52470024 energy(sigma->0) = -383.49155248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6124496E-02 (-0.4859180E-04) number of electron 184.0000060 magnetization augmentation part 6.1475874 magnetization Broyden mixing: rms(total) = 0.50019E-02 rms(broyden)= 0.49967E-02 rms(prec ) = 0.66605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 5.7077 2.5171 2.4963 1.4520 1.4520 0.9669 0.9669 1.0076 1.0076 0.7074 0.7074 0.5136 0.5136 0.4510 0.4510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20141.40101332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14293146 PAW double counting = 18905.75776853 -18761.29347872 entropy T*S EENTRO = 0.04981210 eigenvalues EBANDS = -2138.33303903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48110310 eV energy without entropy = -383.53091520 energy(sigma->0) = -383.49770713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9047577E-02 (-0.6137321E-04) number of electron 184.0000060 magnetization augmentation part 6.1472830 magnetization Broyden mixing: rms(total) = 0.43499E-02 rms(broyden)= 0.43407E-02 rms(prec ) = 0.52132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 6.2457 2.8770 2.3557 1.4419 1.3236 1.3236 1.0102 1.0102 0.9314 0.8168 0.6891 0.6891 0.5137 0.5137 0.4516 0.4516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20144.60175873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14665408 PAW double counting = 18909.44735512 -18764.98178189 entropy T*S EENTRO = 0.05004783 eigenvalues EBANDS = -2135.14658296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49015068 eV energy without entropy = -383.54019851 energy(sigma->0) = -383.50683329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3446554E-02 (-0.2187819E-04) number of electron 184.0000060 magnetization augmentation part 6.1473844 magnetization Broyden mixing: rms(total) = 0.20747E-02 rms(broyden)= 0.20617E-02 rms(prec ) = 0.27006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 6.7825 3.2156 2.4167 1.5980 1.2745 1.2745 1.1200 1.1200 1.0427 1.0427 0.7687 0.6914 0.6914 0.5136 0.5136 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20145.29591724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14147794 PAW double counting = 18909.48923174 -18765.02305469 entropy T*S EENTRO = 0.04990437 eigenvalues EBANDS = -2134.45115523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49359723 eV energy without entropy = -383.54350160 energy(sigma->0) = -383.51023202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4294367E-02 (-0.2352119E-04) number of electron 184.0000060 magnetization augmentation part 6.1472943 magnetization Broyden mixing: rms(total) = 0.28104E-02 rms(broyden)= 0.28066E-02 rms(prec ) = 0.32792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 7.2679 3.3781 2.3002 1.7916 1.7916 1.4645 1.0882 1.0882 0.9698 0.9698 0.8005 0.8005 0.6905 0.6905 0.5137 0.5137 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20145.82195988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13596884 PAW double counting = 18912.13833827 -18767.67263706 entropy T*S EENTRO = 0.05000429 eigenvalues EBANDS = -2133.92352194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49789160 eV energy without entropy = -383.54789589 energy(sigma->0) = -383.51455969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1530756E-02 (-0.5491940E-05) number of electron 184.0000060 magnetization augmentation part 6.1472574 magnetization Broyden mixing: rms(total) = 0.13923E-02 rms(broyden)= 0.13889E-02 rms(prec ) = 0.16467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5725 7.6332 3.9992 2.4666 2.4666 1.4979 1.4979 1.1118 1.1118 1.0401 1.0401 0.9783 0.9783 0.7472 0.6885 0.6885 0.5137 0.5137 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.05462085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13342872 PAW double counting = 18911.72571648 -18767.25952418 entropy T*S EENTRO = 0.04987581 eigenvalues EBANDS = -2133.69021422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49942235 eV energy without entropy = -383.54929817 energy(sigma->0) = -383.51604762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1503625E-02 (-0.9603321E-05) number of electron 184.0000060 magnetization augmentation part 6.1472285 magnetization Broyden mixing: rms(total) = 0.11875E-02 rms(broyden)= 0.11788E-02 rms(prec ) = 0.13589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5861 7.9501 4.4236 2.5048 2.5048 1.5847 1.5847 1.1481 1.0278 1.0278 1.0827 1.0827 0.9385 0.7797 0.7797 0.6863 0.6863 0.5137 0.5137 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.13621047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12963565 PAW double counting = 18912.06448375 -18767.59817323 entropy T*S EENTRO = 0.04988051 eigenvalues EBANDS = -2133.60645807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50092598 eV energy without entropy = -383.55080649 energy(sigma->0) = -383.51755281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3791264E-03 (-0.1338035E-05) number of electron 184.0000060 magnetization augmentation part 6.1471637 magnetization Broyden mixing: rms(total) = 0.72991E-03 rms(broyden)= 0.72966E-03 rms(prec ) = 0.83198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5983 8.1893 4.6837 2.5860 2.5860 1.4094 1.4094 1.4362 1.1184 1.1184 1.0832 1.0832 0.9735 0.9735 0.8035 0.8035 0.6881 0.6881 0.5137 0.5137 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.20528126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13006337 PAW double counting = 18912.48606704 -18768.01992844 entropy T*S EENTRO = 0.04988650 eigenvalues EBANDS = -2133.53802819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50130510 eV energy without entropy = -383.55119160 energy(sigma->0) = -383.51793394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2577285E-03 (-0.7718282E-06) number of electron 184.0000060 magnetization augmentation part 6.1471715 magnetization Broyden mixing: rms(total) = 0.59150E-03 rms(broyden)= 0.59094E-03 rms(prec ) = 0.68089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6558 8.4067 5.3285 2.9234 2.4700 1.7415 1.7415 1.2932 1.2932 1.2605 1.0130 1.0130 1.0888 1.0888 0.5137 0.5137 0.4515 0.4515 0.6873 0.6873 0.8372 0.8372 0.7855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.22447523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12951781 PAW double counting = 18912.09554022 -18767.62934801 entropy T*S EENTRO = 0.04986575 eigenvalues EBANDS = -2133.51857925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50156283 eV energy without entropy = -383.55142859 energy(sigma->0) = -383.51818475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2201264E-03 (-0.1243449E-05) number of electron 184.0000060 magnetization augmentation part 6.1471962 magnetization Broyden mixing: rms(total) = 0.40180E-03 rms(broyden)= 0.39950E-03 rms(prec ) = 0.44208E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6301 8.4771 5.4673 3.0011 2.5542 2.0184 1.4842 1.4842 1.1173 1.1173 1.0869 1.0869 0.9524 0.9524 0.5137 0.5137 0.4515 0.4515 0.6869 0.6869 0.8849 0.8849 0.8093 0.8093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.24329846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12947260 PAW double counting = 18912.00288753 -18767.53666696 entropy T*S EENTRO = 0.04990528 eigenvalues EBANDS = -2133.49999883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50178296 eV energy without entropy = -383.55168824 energy(sigma->0) = -383.51841805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4097773E-04 (-0.1994744E-06) number of electron 184.0000060 magnetization augmentation part 6.1471869 magnetization Broyden mixing: rms(total) = 0.29567E-03 rms(broyden)= 0.29529E-03 rms(prec ) = 0.33189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6561 8.5149 5.7293 3.1774 2.5453 2.1783 1.3238 1.3238 1.5170 1.5170 1.2152 0.9997 0.9997 1.0745 1.0745 0.5137 0.5137 0.4515 0.4515 0.6873 0.6873 0.9541 0.7733 0.7733 0.7509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.25205460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12951900 PAW double counting = 18911.80909757 -18767.34292005 entropy T*S EENTRO = 0.04988581 eigenvalues EBANDS = -2133.49126754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50182394 eV energy without entropy = -383.55170975 energy(sigma->0) = -383.51845254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6032362E-04 (-0.5019246E-06) number of electron 184.0000060 magnetization augmentation part 6.1471560 magnetization Broyden mixing: rms(total) = 0.25388E-03 rms(broyden)= 0.25338E-03 rms(prec ) = 0.27212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6210 8.5483 5.8226 3.3004 2.5735 2.1105 1.5144 1.5144 1.2205 1.2205 1.3963 0.9903 0.9903 1.0641 1.0641 0.5137 0.5137 0.4515 0.4515 0.6871 0.6871 0.9216 0.7763 0.7763 0.7077 0.7077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.26578616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12974017 PAW double counting = 18911.77369567 -18767.30759732 entropy T*S EENTRO = 0.04990052 eigenvalues EBANDS = -2133.47775303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50188426 eV energy without entropy = -383.55178478 energy(sigma->0) = -383.51851777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1717944E-04 (-0.1004619E-06) number of electron 184.0000060 magnetization augmentation part 6.1471609 magnetization Broyden mixing: rms(total) = 0.25280E-03 rms(broyden)= 0.25265E-03 rms(prec ) = 0.27408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6529 8.5642 6.1374 3.6177 2.6039 2.4129 1.9120 1.0276 1.0276 1.2926 1.2926 1.3128 1.1535 1.1535 1.0280 1.0280 0.5137 0.5137 0.4515 0.4515 0.6874 0.6874 0.9630 0.8105 0.8105 0.7608 0.7608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.26831415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12959415 PAW double counting = 18911.73326660 -18767.26712323 entropy T*S EENTRO = 0.04990252 eigenvalues EBANDS = -2133.47514320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50190144 eV energy without entropy = -383.55180396 energy(sigma->0) = -383.51853561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.2603532E-04 (-0.1125884E-06) number of electron 184.0000060 magnetization augmentation part 6.1471710 magnetization Broyden mixing: rms(total) = 0.16627E-03 rms(broyden)= 0.16614E-03 rms(prec ) = 0.18726E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6853 8.7028 6.5209 4.1953 2.7820 2.5356 1.6809 1.6809 1.0634 1.0634 1.2100 1.2100 1.0817 1.0817 1.1405 1.1405 0.5137 0.5137 0.4515 0.4515 0.6873 0.6873 0.9864 0.9082 0.9082 0.7863 0.7863 0.7331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.27515550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12960217 PAW double counting = 18911.78761022 -18767.32145478 entropy T*S EENTRO = 0.04990268 eigenvalues EBANDS = -2133.46834815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50192747 eV energy without entropy = -383.55183016 energy(sigma->0) = -383.51856170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1300778E-04 (-0.6196512E-07) number of electron 184.0000060 magnetization augmentation part 6.1471748 magnetization Broyden mixing: rms(total) = 0.98416E-04 rms(broyden)= 0.98194E-04 rms(prec ) = 0.10732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6831 8.7816 6.6375 4.3119 2.8407 2.5877 1.7219 1.7219 1.3458 1.3458 1.2008 1.2008 0.9820 0.9820 1.1038 1.1038 0.9856 0.9856 0.9658 0.5137 0.5137 0.4515 0.4515 0.6873 0.6873 0.7778 0.7778 0.7305 0.7305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.27891179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12957225 PAW double counting = 18911.78245312 -18767.31629520 entropy T*S EENTRO = 0.04989535 eigenvalues EBANDS = -2133.46457009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50194048 eV energy without entropy = -383.55183583 energy(sigma->0) = -383.51857227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5731550E-05 (-0.2718288E-07) number of electron 184.0000060 magnetization augmentation part 6.1471748 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.35421028 -Hartree energ DENC = -20146.27972505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12952984 PAW double counting = 18911.79075729 -18767.32458454 entropy T*S EENTRO = 0.04989332 eigenvalues EBANDS = -2133.46373296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50194621 eV energy without entropy = -383.55183954 energy(sigma->0) = -383.51857732 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5916 2 -57.4054 3 -57.9786 4 -57.6457 5 -57.5943 6 -58.0300 7 -93.0665 8 -93.5198 9 -93.0485 10 -92.7825 11 -92.7815 12 -93.2075 13 -93.5689 14 -93.1531 15 -92.8307 16 -92.8060 17 -79.3664 18 -79.7076 19 -80.4537 20 -80.2576 21 -79.5059 22 -79.8042 23 -80.4911 24 -80.2739 25 -71.9760 26 -72.2337 27 -72.2600 28 -71.9536 29 -72.1597 30 -72.3411 31 -41.7172 32 -41.6264 33 -43.4037 34 -41.2165 35 -41.1697 36 -41.2767 37 -41.7794 38 -41.8105 39 -41.7453 40 -44.7615 41 -44.6588 42 -39.8027 43 -39.7786 44 -39.7277 45 -39.7841 46 -39.7230 47 -39.8213 48 -42.9395 49 -42.9162 50 -42.8862 51 -43.0355 52 -41.7658 53 -41.6759 54 -43.5563 55 -41.3841 56 -41.3251 57 -41.4635 58 -41.8054 59 -41.8420 60 -41.7870 61 -44.8058 62 -44.7419 63 -39.9059 64 -39.8440 65 -39.8745 66 -39.8165 67 -39.7368 68 -39.7900 69 -42.8788 70 -42.9200 71 -43.0722 72 -43.0318 E-fermi : -5.1960 XC(G=0): -1.0399 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0547 2.00000 2 -25.0204 2.00000 3 -24.4950 2.00000 4 -24.4602 2.00000 5 -24.1438 2.00000 6 -24.0484 2.00000 7 -23.6359 2.00000 8 -23.5193 2.00000 9 -20.5192 2.00000 10 -20.5180 2.00000 11 -20.3308 2.00000 12 -20.3297 2.00000 13 -19.5604 2.00000 14 -19.5367 2.00000 15 -17.2876 2.00000 16 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0.031 -0.006 -3.080 1.333 -0.073 -0.157 0.035 -0.008 -0.017 0.004 0.097 -0.073 1.592 -0.001 -0.005 0.137 -0.003 0.006 0.198 -0.157 -0.001 1.588 0.002 -0.003 0.131 -0.002 -0.039 0.035 -0.005 0.002 1.602 0.006 -0.002 0.125 0.014 -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 -0.006 0.004 0.006 -0.002 0.125 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 5058.49044 3572.43698 5158.41402 598.92343 -447.13115 1355.58020 Hartree 7059.81025 5697.10524 7389.36702 500.30840 -375.23575 1315.34113 E(xc) -723.81304 -723.99469 -723.84771 0.26960 -0.30689 -0.11040 Local -14111.49304-11257.00367-14515.02938 -1092.03576 800.45743 -2672.84468 n-local -65.35666 -63.00627 -64.54809 0.11148 -0.22028 -1.50448 augment 11.05360 10.14587 10.07519 -0.29527 1.47593 -0.03465 Kinetic 2746.99758 2740.35909 2721.71229 -7.10610 21.04134 3.74943 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.5481209 -11.1946973 -11.0939125 0.1757777 0.0806399 0.1765390 in kB -2.0557931 -1.9928767 -1.9749350 0.0312919 0.0143555 0.0314274 external PRESSURE = -2.0078683 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 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0.334E-12 0.128E-12 0.512E-12 -.428E+02 0.613E+02 0.320E+02 -.984E-03 -.425E-03 0.229E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07777 10.58856 4.57767 0.083160 -0.057801 0.008610 7.63060 7.97391 3.85629 -0.015563 -0.030060 0.004280 3.72384 9.16088 3.10430 -0.005011 -0.002539 -0.000770 19.73039 12.74466 7.60459 0.014015 0.001604 0.018834 16.82827 11.57539 7.63453 0.023049 0.005217 -0.021585 18.23044 15.48255 7.59945 -0.034413 0.000731 -0.030628 7.68935 9.83645 3.95377 0.094394 -0.026785 -0.024899 4.67750 10.74930 3.36555 0.026984 -0.036712 0.050846 10.44228 10.82935 5.09624 -0.035476 -0.162314 0.036956 13.11939 9.53409 5.11523 -0.056403 0.068392 0.006546 10.87437 8.48493 6.96349 -0.034283 0.041162 -0.015395 18.54738 11.46035 6.89632 0.051422 -0.033695 -0.015729 19.66043 14.47312 6.92527 -0.023199 0.065403 0.001173 19.46253 8.40959 6.84401 0.010051 0.011004 -0.006572 17.50514 6.38498 5.78000 0.039498 0.047774 -0.070374 17.35363 7.28453 8.69940 -0.010436 -0.025755 0.130135 8.05889 10.47914 2.47649 -0.009013 0.050093 -0.056435 8.90654 10.23160 5.00336 -0.053491 0.053396 0.012087 5.40679 11.25817 1.94694 -0.064947 0.079600 -0.062535 3.62603 11.96642 3.79565 -0.233819 0.036693 0.057159 18.48630 11.61934 5.24851 -0.070253 -0.048071 0.071371 19.16046 9.97201 7.26639 -0.054847 -0.021802 -0.026821 19.58084 14.24224 5.26639 -0.096664 0.018509 0.031187 21.07405 15.32165 7.15935 0.078480 -0.047720 -0.034212 11.48914 9.57857 5.73007 -0.046926 -0.043904 0.028965 9.98609 9.23063 8.24333 0.127352 0.058350 0.078777 13.78388 11.12400 5.21466 0.158558 0.023140 -0.359797 18.09599 7.36867 7.10770 0.023106 0.006489 -0.042003 18.40304 7.66486 10.01235 -0.033534 0.136232 -0.025062 18.54880 5.12986 5.21209 -0.049419 -0.129959 0.165155 5.72606 10.01605 5.45271 0.002676 0.027035 0.036771 6.31991 11.60621 4.93326 -0.029644 -0.013585 0.009961 7.30720 10.91202 2.01703 0.040796 -0.070960 0.069189 7.47456 7.50606 4.83826 -0.024123 0.013720 0.062683 8.58022 7.58617 3.45857 0.011697 0.020914 -0.036282 6.82613 7.63824 3.18644 -0.026183 -0.033067 -0.041605 2.93012 9.29373 2.35248 0.004800 -0.016576 0.008864 3.25444 8.81404 4.03868 -0.001893 -0.002810 -0.013304 4.39008 8.35919 2.75159 -0.013281 -0.005550 -0.003074 4.84856 11.73599 1.31157 0.036253 -0.023234 0.015680 2.76480 11.71512 4.17225 0.175384 0.045572 -0.085762 10.93485 11.23464 3.75875 0.058445 0.035433 -0.121132 10.39983 11.99858 6.00999 -0.026075 0.098691 0.079302 13.82763 8.47737 5.89136 0.056129 -0.064234 0.061641 13.17415 9.18923 3.66592 0.010987 0.007562 -0.056388 9.93239 7.50545 6.35371 -0.007809 -0.024650 -0.020182 12.05822 7.79582 7.54812 -0.005241 0.011186 0.016306 9.04008 9.56073 8.07385 -0.074401 -0.011671 -0.045231 10.45814 9.85302 8.89894 -0.011283 -0.058067 -0.043967 14.46599 11.42926 4.51832 -0.111404 -0.076262 0.068842 13.96595 11.57788 6.10030 -0.000390 0.062149 0.257135 19.61638 12.77184 8.70133 -0.010367 0.028088 0.018580 20.75553 12.38096 7.41206 -0.007578 -0.043582 -0.013739 18.84677 12.46578 4.91237 0.032918 0.023995 0.015872 16.81587 11.38757 8.71904 0.054421 -0.012785 -0.014921 16.16667 10.83506 7.16004 0.011820 -0.033591 -0.014935 16.38753 12.56931 7.46317 0.015061 0.034459 -0.017678 18.20514 16.49250 7.15976 0.002726 -0.020468 0.015085 18.29620 15.59197 8.69566 0.026376 -0.007822 -0.068644 17.26457 15.00214 7.38069 0.004639 -0.000475 -0.008754 19.78698 15.00203 4.69842 0.006998 -0.015858 0.016557 21.09374 16.00524 7.84325 -0.015794 0.052617 0.072724 19.80278 8.30654 5.38952 0.007310 0.012563 0.039522 20.63831 7.99300 7.66733 -0.049476 0.013506 -0.028810 16.25015 5.75173 6.26859 -0.032845 -0.016348 0.033702 17.26106 7.23762 4.58236 0.002245 0.019496 0.017948 16.22419 8.26018 8.80038 0.027793 -0.032442 -0.009361 16.85199 5.88648 8.87240 0.021451 0.051496 -0.010936 18.60038 8.64377 10.21949 -0.024159 -0.105889 -0.013457 19.22070 7.09327 10.20894 0.011296 -0.023047 -0.006081 19.27859 5.34549 4.54087 0.077183 0.017626 -0.067159 18.82735 4.35897 5.81998 -0.029831 0.100190 -0.084226 ----------------------------------------------------------------------------------- total drift: 0.023933 -0.032695 -0.003116 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5019462143 eV energy without entropy= -383.5518395377 energy(sigma->0) = -383.51857732 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.507 0.017 2.196 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.503 0.017 2.192 6 0.671 1.502 0.017 2.190 7 0.667 0.959 0.333 1.959 8 0.673 0.961 0.320 1.954 9 0.678 0.965 0.267 1.910 10 0.679 0.987 0.240 1.906 11 0.679 0.980 0.234 1.894 12 0.665 0.955 0.332 1.952 13 0.672 0.959 0.318 1.949 14 0.673 0.962 0.272 1.908 15 0.679 0.982 0.236 1.896 16 0.679 0.978 0.236 1.893 17 1.243 2.950 0.010 4.203 18 1.235 2.971 0.005 4.211 19 1.242 2.952 0.010 4.204 20 1.245 2.943 0.010 4.198 21 1.243 2.949 0.010 4.202 22 1.235 2.974 0.005 4.213 23 1.242 2.951 0.010 4.203 24 1.245 2.947 0.010 4.202 25 0.974 2.194 0.006 3.174 26 0.964 2.232 0.014 3.210 27 0.964 2.237 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.962 2.237 0.014 3.213 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 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 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.154 44 0.152 0.001 0.000 0.153 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.164 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 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 0.161 0.002 0.000 0.163 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 0.162 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.161 0.004 0.000 0.166 71 0.161 0.004 0.000 0.166 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.76 3.03 91.89 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 682.103 User time (sec): 604.916 System time (sec): 77.187 Elapsed time (sec): 684.391 Maximum memory used (kb): 1303216. Average memory used (kb): N/A Minor page faults: 382692 Major page faults: 0 Voluntary context switches: 12457