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 01:54:22 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.369 0.431 0.569- 35 1.10 36 1.10 34 1.10 7 1.87 3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.522 0.383 0.463- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.508 0.243 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.412 0.583 0.418- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.581 0.375 0.426- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.647 0.496 0.460- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.341 0.568 0.609- 33 0.98 7 1.65 18 0.285 0.486 0.526- 9 1.64 7 1.65 19 0.413 0.627 0.514- 40 0.97 8 1.68 20 0.412 0.634 0.330- 41 0.97 8 1.67 21 0.610 0.327 0.494- 54 0.98 12 1.65 22 0.603 0.451 0.431- 14 1.65 12 1.65 23 0.585 0.215 0.385- 61 0.97 13 1.68 24 0.599 0.216 0.211- 62 0.97 13 1.67 25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76 26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72 27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73 28 0.631 0.577 0.487- 14 1.74 16 1.75 15 1.76 29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72 30 0.691 0.624 0.634- 71 1.02 72 1.02 15 1.72 31 0.356 0.500 0.373- 1 1.10 32 0.332 0.578 0.401- 1 1.10 33 0.365 0.600 0.596- 17 0.98 34 0.366 0.390 0.521- 2 1.10 35 0.357 0.413 0.634- 2 1.10 36 0.405 0.442 0.577- 2 1.10 37 0.493 0.553 0.412- 3 1.10 38 0.459 0.495 0.351- 3 1.10 39 0.461 0.492 0.470- 3 1.10 40 0.439 0.656 0.524- 19 0.97 41 0.441 0.642 0.302- 20 0.97 42 0.227 0.537 0.634- 9 1.49 43 0.207 0.518 0.479- 9 1.49 44 0.164 0.336 0.688- 10 1.49 45 0.200 0.432 0.762- 10 1.49 46 0.274 0.321 0.549- 11 1.49 47 0.195 0.289 0.544- 11 1.49 48 0.256 0.379 0.382- 26 1.02 49 0.201 0.365 0.376- 26 1.02 50 0.129 0.504 0.696- 27 1.02 51 0.107 0.450 0.623- 27 1.02 52 0.566 0.374 0.263- 4 1.10 53 0.621 0.347 0.290- 4 1.10 54 0.608 0.279 0.477- 21 0.98 55 0.503 0.416 0.418- 5 1.10 56 0.520 0.406 0.530- 5 1.10 57 0.505 0.334 0.466- 5 1.10 58 0.499 0.189 0.263- 6 1.10 59 0.499 0.267 0.204- 6 1.10 60 0.488 0.265 0.320- 6 1.10 61 0.587 0.166 0.383- 23 0.97 62 0.586 0.212 0.153- 24 0.97 63 0.669 0.467 0.540- 14 1.49 64 0.679 0.495 0.383- 14 1.49 65 0.610 0.666 0.604- 15 1.49 66 0.621 0.551 0.659- 15 1.49 67 0.558 0.630 0.415- 16 1.50 68 0.624 0.699 0.426- 16 1.49 69 0.602 0.573 0.268- 29 1.02 70 0.650 0.615 0.274- 29 1.02 71 0.712 0.587 0.651- 30 1.02 72 0.708 0.663 0.606- 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) 0.356620120 0.540521760 0.422735490 0.369294760 0.431463280 0.569170200 0.460573970 0.526205020 0.411927740 0.585306120 0.342232850 0.309148320 0.521751870 0.383055810 0.463230140 0.508434380 0.242507200 0.267666380 0.337594430 0.507414970 0.533794160 0.411547510 0.583399860 0.418251340 0.232324210 0.491044160 0.556408410 0.176742040 0.408049270 0.679766830 0.228366160 0.342347520 0.523885180 0.580847860 0.375349670 0.426317360 0.569330900 0.253161030 0.291223260 0.646851690 0.495508890 0.459794940 0.637919450 0.604377340 0.597299390 0.607392390 0.630267390 0.407993230 0.340919550 0.567694860 0.609013810 0.284703370 0.485550340 0.525784610 0.413440160 0.627147590 0.513887180 0.411977290 0.634126680 0.330232360 0.609578050 0.326526480 0.494279700 0.603076880 0.450790380 0.431083330 0.584625360 0.214543860 0.385478090 0.599045980 0.216160360 0.211375090 0.212768610 0.412324610 0.587896860 0.229552850 0.354855130 0.410313220 0.129236160 0.456382650 0.672610800 0.631322860 0.576594550 0.486811760 0.618608820 0.610825900 0.298348670 0.690659220 0.624242020 0.633929460 0.356299530 0.500067410 0.372713160 0.331608710 0.577517110 0.400701930 0.364690910 0.599845710 0.595944050 0.365971510 0.390437320 0.520710200 0.356641040 0.413380880 0.633686750 0.405010570 0.442427200 0.577429460 0.492593740 0.553107050 0.411593320 0.459107360 0.495160700 0.351415760 0.461085440 0.492468630 0.469633380 0.438768000 0.656386310 0.523878390 0.440575600 0.642386110 0.302076520 0.226617320 0.536731830 0.634412450 0.206863510 0.517657630 0.478618730 0.163875610 0.336329000 0.687944340 0.199813530 0.432407780 0.761648410 0.274296810 0.320622080 0.548752840 0.195239130 0.288918980 0.544210280 0.256021290 0.378726940 0.382319170 0.201072060 0.365437950 0.376280660 0.129055130 0.503997300 0.696279340 0.106572860 0.450376120 0.622836320 0.565857800 0.374000380 0.263237660 0.620606790 0.347346600 0.289519230 0.607633240 0.279441410 0.476715690 0.503078190 0.415588940 0.417716880 0.520152190 0.405545870 0.530212940 0.504668760 0.334368580 0.465594840 0.499151560 0.189373300 0.263049440 0.499129160 0.266624400 0.204295240 0.488006300 0.265332510 0.320462830 0.587355260 0.166204630 0.383211500 0.585850970 0.212119470 0.152638370 0.668883450 0.466888530 0.540407430 0.678559030 0.495245450 0.383056860 0.610334500 0.666308290 0.603647840 0.621471030 0.551362490 0.658603180 0.557629240 0.629611540 0.415394960 0.624384780 0.699170370 0.425706880 0.602122460 0.572706270 0.268060760 0.650103650 0.614625050 0.273941560 0.712046260 0.586908310 0.651424380 0.707614660 0.663292470 0.606445120 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) 0.35662012 0.54052176 0.42273549 0.36929476 0.43146328 0.56917020 0.46057397 0.52620502 0.41192774 0.58530612 0.34223285 0.30914832 0.52175187 0.38305581 0.46323014 0.50843438 0.24250720 0.26766638 0.33759443 0.50741497 0.53379416 0.41154751 0.58339986 0.41825134 0.23232421 0.49104416 0.55640841 0.17674204 0.40804927 0.67976683 0.22836616 0.34234752 0.52388518 0.58084786 0.37534967 0.42631736 0.56933090 0.25316103 0.29122326 0.64685169 0.49550889 0.45979494 0.63791945 0.60437734 0.59729939 0.60739239 0.63026739 0.40799323 0.34091955 0.56769486 0.60901381 0.28470337 0.48555034 0.52578461 0.41344016 0.62714759 0.51388718 0.41197729 0.63412668 0.33023236 0.60957805 0.32652648 0.49427970 0.60307688 0.45079038 0.43108333 0.58462536 0.21454386 0.38547809 0.59904598 0.21616036 0.21137509 0.21276861 0.41232461 0.58789686 0.22955285 0.35485513 0.41031322 0.12923616 0.45638265 0.67261080 0.63132286 0.57659455 0.48681176 0.61860882 0.61082590 0.29834867 0.69065922 0.62424202 0.63392946 0.35629953 0.50006741 0.37271316 0.33160871 0.57751711 0.40070193 0.36469091 0.59984571 0.59594405 0.36597151 0.39043732 0.52071020 0.35664104 0.41338088 0.63368675 0.40501057 0.44242720 0.57742946 0.49259374 0.55310705 0.41159332 0.45910736 0.49516070 0.35141576 0.46108544 0.49246863 0.46963338 0.43876800 0.65638631 0.52387839 0.44057560 0.64238611 0.30207652 0.22661732 0.53673183 0.63441245 0.20686351 0.51765763 0.47861873 0.16387561 0.33632900 0.68794434 0.19981353 0.43240778 0.76164841 0.27429681 0.32062208 0.54875284 0.19523913 0.28891898 0.54421028 0.25602129 0.37872694 0.38231917 0.20107206 0.36543795 0.37628066 0.12905513 0.50399730 0.69627934 0.10657286 0.45037612 0.62283632 0.56585780 0.37400038 0.26323766 0.62060679 0.34734660 0.28951923 0.60763324 0.27944141 0.47671569 0.50307819 0.41558894 0.41771688 0.52015219 0.40554587 0.53021294 0.50466876 0.33436858 0.46559484 0.49915156 0.18937330 0.26304944 0.49912916 0.26662440 0.20429524 0.48800630 0.26533251 0.32046283 0.58735526 0.16620463 0.38321150 0.58585097 0.21211947 0.15263837 0.66888345 0.46688853 0.54040743 0.67855903 0.49524545 0.38305686 0.61033450 0.66630829 0.60364784 0.62147103 0.55136249 0.65860318 0.55762924 0.62961154 0.41539496 0.62438478 0.69917037 0.42570688 0.60212246 0.57270627 0.26806076 0.65010365 0.61462505 0.27394156 0.71204626 0.58690831 0.65142438 0.70761466 0.66329247 0.60644512 position of ions in cartesian coordinates (Angst): 10.69860360 10.81043520 6.34103235 11.07884280 8.62926560 8.53755300 13.81721910 10.52410040 6.17891610 17.55918360 6.84465700 4.63722480 15.65255610 7.66111620 6.94845210 15.25303140 4.85014400 4.01499570 10.12783290 10.14829940 8.00691240 12.34642530 11.66799720 6.27377010 6.96972630 9.82088320 8.34612615 5.30226120 8.16098540 10.19650245 6.85098480 6.84695040 7.85827770 17.42543580 7.50699340 6.39476040 17.07992700 5.06322060 4.36834890 19.40555070 9.91017780 6.89692410 19.13758350 12.08754680 8.95949085 18.22177170 12.60534780 6.11989845 10.22758650 11.35389720 9.13520715 8.54110110 9.71100680 7.88676915 12.40320480 12.54295180 7.70830770 12.35931870 12.68253360 4.95348540 18.28734150 6.53052960 7.41419550 18.09230640 9.01580760 6.46624995 17.53876080 4.29087720 5.78217135 17.97137940 4.32320720 3.17062635 6.38305830 8.24649220 8.81845290 6.88658550 7.09710260 6.15469830 3.87708480 9.12765300 10.08916200 18.93968580 11.53189100 7.30217640 18.55826460 12.21651800 4.47523005 20.71977660 12.48484040 9.50894190 10.68898590 10.00134820 5.59069740 9.94826130 11.55034220 6.01052895 10.94072730 11.99691420 8.93916075 10.97914530 7.80874640 7.81065300 10.69923120 8.26761760 9.50530125 12.15031710 8.84854400 8.66144190 14.77781220 11.06214100 6.17389980 13.77322080 9.90321400 5.27123640 13.83256320 9.84937260 7.04450070 13.16304000 13.12772620 7.85817585 13.21726800 12.84772220 4.53114780 6.79851960 10.73463660 9.51618675 6.20590530 10.35315260 7.17928095 4.91626830 6.72658000 10.31916510 5.99440590 8.64815560 11.42472615 8.22890430 6.41244160 8.23129260 5.85717390 5.77837960 8.16315420 7.68063870 7.57453880 5.73478755 6.03216180 7.30875900 5.64420990 3.87165390 10.07994600 10.44419010 3.19718580 9.00752240 9.34254480 16.97573400 7.48000760 3.94856490 18.61820370 6.94693200 4.34278845 18.22899720 5.58882820 7.15073535 15.09234570 8.31177880 6.26575320 15.60456570 8.11091740 7.95319410 15.14006280 6.68737160 6.98392260 14.97454680 3.78746600 3.94574160 14.97387480 5.33248800 3.06442860 14.64018900 5.30665020 4.80694245 17.62065780 3.32409260 5.74817250 17.57552910 4.24238940 2.28957555 20.06650350 9.33777060 8.10611145 20.35677090 9.90490900 5.74585290 18.31003500 13.32616580 9.05471760 18.64413090 11.02724980 9.87904770 16.72887720 12.59223080 6.23092440 18.73154340 13.98340740 6.38560320 18.06367380 11.45412540 4.02091140 19.50310950 12.29250100 4.10912340 21.36138780 11.73816620 9.77136570 21.22843980 13.26584940 9.09667680 -------------------------------------------------------------------------------------------------------- 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 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2383 Maximum index for augmentation-charges 4248 (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 : 306 total energy-change (2. order) : 0.1619562E+04 (-0.4228452E+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 = 15063.60175272 -Hartree energ DENC = -20581.09342100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85439407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00676741 eigenvalues EBANDS = -932.65739759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1619.56204780 eV energy without entropy = 1619.55528040 energy(sigma->0) = 1619.55979200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1319598E+04 (-0.1241486E+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 = 15063.60175272 -Hartree energ DENC = -20581.09342100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85439407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04039601 eigenvalues EBANDS = -2252.28860786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 299.96446614 eV energy without entropy = 299.92407013 energy(sigma->0) = 299.95100080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6584297E+03 (-0.6549314E+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 = 15063.60175272 -Hartree energ DENC = -20581.09342100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85439407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01611815 eigenvalues EBANDS = -2910.69398179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.46518566 eV energy without entropy = -358.48130381 energy(sigma->0) = -358.47055837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7490550E+02 (-0.7462860E+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 = 15063.60175272 -Hartree energ DENC = -20581.09342100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85439407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03020356 eigenvalues EBANDS = -2985.61356289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.37068135 eV energy without entropy = -433.40088491 energy(sigma->0) = -433.38074921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1661609E+01 (-0.1658922E+01) number of electron 183.9999958 magnetization augmentation part 8.2899509 magnetization Broyden mixing: rms(total) = 0.42649E+01 rms(broyden)= 0.42624E+01 rms(prec ) = 0.44249E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -20581.09342100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85439407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03040223 eigenvalues EBANDS = -2987.27537061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03229039 eV energy without entropy = -435.06269262 energy(sigma->0) = -435.04242447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.4601693E+02 (-0.1496785E+02) number of electron 183.9999959 magnetization augmentation part 6.3966731 magnetization Broyden mixing: rms(total) = 0.20847E+01 rms(broyden)= 0.20839E+01 rms(prec ) = 0.21226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21007.30876114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.17413180 PAW double counting = 10130.37222036 -9984.88575576 entropy T*S EENTRO = 0.04480616 eigenvalues EBANDS = -2535.25545597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01535624 eV energy without entropy = -389.06016240 energy(sigma->0) = -389.03029163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3493269E+01 (-0.1277023E+01) number of electron 183.9999958 magnetization augmentation part 6.1004343 magnetization Broyden mixing: rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21148.02519621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.40591823 PAW double counting = 15050.94637299 -14906.18191149 entropy T*S EENTRO = 0.04721654 eigenvalues EBANDS = -2398.55794522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52208685 eV energy without entropy = -385.56930338 energy(sigma->0) = -385.53782569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1417482E+01 (-0.2868205E+00) number of electron 183.9999958 magnetization augmentation part 6.1980600 magnetization Broyden mixing: rms(total) = 0.43528E+00 rms(broyden)= 0.43519E+00 rms(prec ) = 0.45384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 2.2413 1.0687 1.0687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21217.78386142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.34899425 PAW double counting = 17262.87425733 -17118.31803705 entropy T*S EENTRO = 0.02310192 eigenvalues EBANDS = -2331.09251840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10460506 eV energy without entropy = -384.12770698 energy(sigma->0) = -384.11230570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5742123E+00 (-0.6973218E-01) number of electron 183.9999958 magnetization augmentation part 6.1697187 magnetization Broyden mixing: rms(total) = 0.11436E+00 rms(broyden)= 0.11417E+00 rms(prec ) = 0.13503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.2976 1.1361 0.9778 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21296.81899463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45607029 PAW double counting = 18917.02725961 -18772.76943536 entropy T*S EENTRO = 0.03586429 eigenvalues EBANDS = -2255.30461528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53039277 eV energy without entropy = -383.56625706 energy(sigma->0) = -383.54234754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4870366E-01 (-0.4791186E-01) number of electron 183.9999958 magnetization augmentation part 6.1589061 magnetization Broyden mixing: rms(total) = 0.78383E-01 rms(broyden)= 0.78249E-01 rms(prec ) = 0.94217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 2.2498 1.3531 1.0174 1.0174 0.6527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21316.53271736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06794039 PAW double counting = 19030.11037454 -18885.82481897 entropy T*S EENTRO = 0.02665295 eigenvalues EBANDS = -2236.17257898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48168911 eV energy without entropy = -383.50834206 energy(sigma->0) = -383.49057343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2458052E-01 (-0.3063724E-02) number of electron 183.9999958 magnetization augmentation part 6.1559366 magnetization Broyden mixing: rms(total) = 0.61956E-01 rms(broyden)= 0.61922E-01 rms(prec ) = 0.76537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.1837 1.7185 1.0999 1.0999 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21328.47399322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29919450 PAW double counting = 19019.31574716 -18874.98025879 entropy T*S EENTRO = 0.03610726 eigenvalues EBANDS = -2224.49736381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45710859 eV energy without entropy = -383.49321585 energy(sigma->0) = -383.46914434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.2285765E-01 (-0.1127506E-01) number of electron 183.9999958 magnetization augmentation part 6.1542990 magnetization Broyden mixing: rms(total) = 0.75212E-01 rms(broyden)= 0.74984E-01 rms(prec ) = 0.85997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 2.2653 1.3221 1.3221 1.4305 1.0136 0.7456 0.4039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21347.49943058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67065124 PAW double counting = 19017.33675940 -18872.94492693 entropy T*S EENTRO = 0.04166623 eigenvalues EBANDS = -2205.88242862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43425094 eV energy without entropy = -383.47591716 energy(sigma->0) = -383.44813968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4645310E-02 (-0.1006167E-01) number of electron 183.9999958 magnetization augmentation part 6.1525280 magnetization Broyden mixing: rms(total) = 0.65686E-01 rms(broyden)= 0.65439E-01 rms(prec ) = 0.75807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 2.4608 2.4608 1.1404 1.1404 0.9592 0.5956 0.5956 0.3813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21352.67831134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76856423 PAW double counting = 19022.40021311 -18877.99903682 entropy T*S EENTRO = 0.04011520 eigenvalues EBANDS = -2200.80460831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42960563 eV energy without entropy = -383.46972082 energy(sigma->0) = -383.44297736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.6097633E-02 (-0.6026733E-02) number of electron 183.9999958 magnetization augmentation part 6.1532674 magnetization Broyden mixing: rms(total) = 0.31897E-01 rms(broyden)= 0.31603E-01 rms(prec ) = 0.40375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2077 2.6007 2.6007 1.1001 1.1001 0.9364 0.9364 0.6559 0.6559 0.2828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21364.49292107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94788576 PAW double counting = 18994.38494640 -18849.94111033 entropy T*S EENTRO = 0.04134216 eigenvalues EBANDS = -2189.20710923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42350799 eV energy without entropy = -383.46485015 energy(sigma->0) = -383.43728871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3022762E-02 (-0.9187617E-03) number of electron 183.9999958 magnetization augmentation part 6.1512889 magnetization Broyden mixing: rms(total) = 0.33183E-01 rms(broyden)= 0.33163E-01 rms(prec ) = 0.39914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 3.1514 2.5704 1.1949 1.1949 1.0113 1.0113 1.0124 0.6163 0.6163 0.3096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21371.11472472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04496671 PAW double counting = 18986.84325209 -18842.39219096 entropy T*S EENTRO = 0.04072439 eigenvalues EBANDS = -2182.69201657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42653075 eV energy without entropy = -383.46725514 energy(sigma->0) = -383.44010555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9931690E-02 (-0.2665776E-02) number of electron 183.9999958 magnetization augmentation part 6.1496850 magnetization Broyden mixing: rms(total) = 0.25531E-01 rms(broyden)= 0.25385E-01 rms(prec ) = 0.30247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2547 3.3416 2.5639 1.3968 1.3968 1.0309 1.0309 0.7452 0.7452 0.6938 0.5472 0.3095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21381.98560707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16496803 PAW double counting = 18963.38146267 -18818.91834809 entropy T*S EENTRO = 0.04216923 eigenvalues EBANDS = -2171.96456553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43646244 eV energy without entropy = -383.47863168 energy(sigma->0) = -383.45051886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6723247E-02 (-0.4105017E-03) number of electron 183.9999958 magnetization augmentation part 6.1488726 magnetization Broyden mixing: rms(total) = 0.12572E-01 rms(broyden)= 0.12472E-01 rms(prec ) = 0.15904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2328 3.5110 2.5243 1.3814 1.3814 0.9984 0.9984 0.9164 0.8148 0.8148 0.5961 0.5470 0.3088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21385.99382078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19435180 PAW double counting = 18957.16463039 -18812.70063907 entropy T*S EENTRO = 0.04063112 eigenvalues EBANDS = -2167.99179746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44318569 eV energy without entropy = -383.48381681 energy(sigma->0) = -383.45672940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.7295417E-02 (-0.1181496E-03) number of electron 183.9999958 magnetization augmentation part 6.1491412 magnetization Broyden mixing: rms(total) = 0.96467E-02 rms(broyden)= 0.96394E-02 rms(prec ) = 0.12532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 4.2550 2.4710 1.9400 1.2216 1.2216 1.1491 1.0980 1.0980 0.7349 0.7349 0.6703 0.5223 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21389.28341631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21428585 PAW double counting = 18956.28320732 -18811.81682215 entropy T*S EENTRO = 0.04068030 eigenvalues EBANDS = -2164.73187444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45048111 eV energy without entropy = -383.49116141 energy(sigma->0) = -383.46404121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1223224E-01 (-0.2136632E-03) number of electron 183.9999958 magnetization augmentation part 6.1491198 magnetization Broyden mixing: rms(total) = 0.57151E-02 rms(broyden)= 0.57096E-02 rms(prec ) = 0.72514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 5.1191 2.4800 2.1557 1.6388 1.1463 1.1144 1.1144 0.9354 0.9354 0.7310 0.7310 0.6506 0.5278 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21395.47655829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24995040 PAW double counting = 18954.09260086 -18809.62383848 entropy T*S EENTRO = 0.04076009 eigenvalues EBANDS = -2158.58908626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46271335 eV energy without entropy = -383.50347344 energy(sigma->0) = -383.47630005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5060201E-02 (-0.4833710E-04) number of electron 183.9999958 magnetization augmentation part 6.1492135 magnetization Broyden mixing: rms(total) = 0.41729E-02 rms(broyden)= 0.41630E-02 rms(prec ) = 0.51021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 5.5664 2.3982 2.3982 1.5882 1.1325 1.1325 1.1685 1.1685 0.9331 0.9331 0.7305 0.7305 0.6220 0.5283 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21397.42964473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25610853 PAW double counting = 18952.21734867 -18807.74748324 entropy T*S EENTRO = 0.04098057 eigenvalues EBANDS = -2156.64854167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46777355 eV energy without entropy = -383.50875412 energy(sigma->0) = -383.48143374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.4962292E-02 (-0.4681279E-04) number of electron 183.9999958 magnetization augmentation part 6.1486324 magnetization Broyden mixing: rms(total) = 0.47547E-02 rms(broyden)= 0.47439E-02 rms(prec ) = 0.55809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 6.1725 2.9437 2.4489 1.6424 1.6424 1.0320 1.0320 1.1446 1.0223 1.0223 0.7529 0.7529 0.7001 0.7001 0.5166 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21398.48173442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25489470 PAW double counting = 18953.78846381 -18809.31894477 entropy T*S EENTRO = 0.04078772 eigenvalues EBANDS = -2155.59966120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47273584 eV energy without entropy = -383.51352357 energy(sigma->0) = -383.48633175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3993587E-02 (-0.1904140E-04) number of electron 183.9999958 magnetization augmentation part 6.1486833 magnetization Broyden mixing: rms(total) = 0.22787E-02 rms(broyden)= 0.22688E-02 rms(prec ) = 0.26796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 6.7902 3.1019 2.4399 1.8937 1.8937 1.0668 1.0668 1.0656 1.0656 1.0321 0.7674 0.7674 0.7771 0.7771 0.6625 0.5189 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21399.17267852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24945284 PAW double counting = 18955.89712476 -18811.42802031 entropy T*S EENTRO = 0.04100607 eigenvalues EBANDS = -2154.90707260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47672943 eV energy without entropy = -383.51773550 energy(sigma->0) = -383.49039812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2113676E-02 (-0.9840934E-05) number of electron 183.9999958 magnetization augmentation part 6.1486804 magnetization Broyden mixing: rms(total) = 0.23655E-02 rms(broyden)= 0.23630E-02 rms(prec ) = 0.27749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 7.3357 3.5928 2.3093 1.8718 1.3833 1.3833 1.1416 1.1416 1.1763 1.1763 0.9451 0.9451 0.7521 0.7521 0.6861 0.6861 0.3093 0.5172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21399.51087712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24701831 PAW double counting = 18956.67901353 -18812.20963086 entropy T*S EENTRO = 0.04096993 eigenvalues EBANDS = -2154.56879520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47884310 eV energy without entropy = -383.51981304 energy(sigma->0) = -383.49249975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1883282E-02 (-0.1084672E-04) number of electron 183.9999958 magnetization augmentation part 6.1487759 magnetization Broyden mixing: rms(total) = 0.18849E-02 rms(broyden)= 0.18667E-02 rms(prec ) = 0.21560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 7.7209 3.6208 2.1481 2.1481 1.6400 1.6400 1.1222 1.1222 1.2248 1.2248 0.9884 0.9002 0.9002 0.7504 0.7504 0.3093 0.6567 0.6567 0.5168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21399.64216794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24201306 PAW double counting = 18958.06629080 -18813.59650807 entropy T*S EENTRO = 0.04117756 eigenvalues EBANDS = -2154.43499012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48072639 eV energy without entropy = -383.52190395 energy(sigma->0) = -383.49445224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.7470877E-03 (-0.4325152E-05) number of electron 183.9999958 magnetization augmentation part 6.1487944 magnetization Broyden mixing: rms(total) = 0.51543E-03 rms(broyden)= 0.50880E-03 rms(prec ) = 0.66806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6517 8.1258 4.3762 2.5449 2.5449 1.6905 1.6905 1.1477 1.1477 1.1079 1.1079 1.1635 0.9389 0.9389 0.7506 0.7506 0.8848 0.3093 0.5167 0.6484 0.6484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21399.68890429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24048158 PAW double counting = 18957.69072893 -18813.22061002 entropy T*S EENTRO = 0.04113374 eigenvalues EBANDS = -2154.38776172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48147347 eV energy without entropy = -383.52260722 energy(sigma->0) = -383.49518472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.7065156E-03 (-0.4000390E-05) number of electron 183.9999958 magnetization augmentation part 6.1487795 magnetization Broyden mixing: rms(total) = 0.44207E-03 rms(broyden)= 0.44033E-03 rms(prec ) = 0.51194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6822 8.3908 4.9467 2.5992 2.5992 1.8052 1.8052 1.1467 1.1467 1.2005 1.2005 1.1579 1.0099 1.0099 0.3093 0.7516 0.7516 0.8410 0.8410 0.5167 0.6478 0.6478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21399.71280951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23932187 PAW double counting = 18958.06081333 -18813.59076165 entropy T*S EENTRO = 0.04114514 eigenvalues EBANDS = -2154.36334749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48217999 eV energy without entropy = -383.52332513 energy(sigma->0) = -383.49589504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1865091E-03 (-0.5653187E-06) number of electron 183.9999958 magnetization augmentation part 6.1487410 magnetization Broyden mixing: rms(total) = 0.41387E-03 rms(broyden)= 0.41193E-03 rms(prec ) = 0.49055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6826 8.5159 5.1401 2.7008 2.7008 1.7008 1.7008 1.3955 1.3955 1.1317 1.1317 1.1431 1.1431 1.0282 0.8855 0.8855 0.7499 0.7499 0.3093 0.7782 0.5168 0.6567 0.6567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21399.72599319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23936498 PAW double counting = 18957.90784138 -18813.43796614 entropy T*S EENTRO = 0.04118790 eigenvalues EBANDS = -2154.35025975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48236650 eV energy without entropy = -383.52355440 energy(sigma->0) = -383.49609580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1115327E-03 (-0.4066300E-06) number of electron 183.9999958 magnetization augmentation part 6.1487311 magnetization Broyden mixing: rms(total) = 0.24748E-03 rms(broyden)= 0.24625E-03 rms(prec ) = 0.28295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7161 8.6455 5.5572 2.8981 2.3400 1.9256 1.9256 1.4790 1.4790 1.4434 1.1185 1.1185 1.1958 1.1958 0.3093 0.7504 0.7504 0.8696 0.8696 0.8881 0.8881 0.5168 0.6534 0.6534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21399.72824536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23915583 PAW double counting = 18957.46838049 -18812.99852000 entropy T*S EENTRO = 0.04117937 eigenvalues EBANDS = -2154.34788667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48247803 eV energy without entropy = -383.52365740 energy(sigma->0) = -383.49620449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7022100E-04 (-0.2783507E-06) number of electron 183.9999958 magnetization augmentation part 6.1487381 magnetization Broyden mixing: rms(total) = 0.16509E-03 rms(broyden)= 0.16384E-03 rms(prec ) = 0.19363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7491 8.8319 5.8324 3.5337 2.4818 2.4818 1.7519 1.3728 1.3728 1.1256 1.1256 1.2460 1.2007 1.2007 1.1217 0.7501 0.7501 0.9662 0.9662 0.8668 0.8668 0.3093 0.6532 0.6532 0.5168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21399.73407842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23920647 PAW double counting = 18957.45197621 -18812.98212949 entropy T*S EENTRO = 0.04117597 eigenvalues EBANDS = -2154.34215731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48254825 eV energy without entropy = -383.52372422 energy(sigma->0) = -383.49627358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3438244E-04 (-0.1640823E-06) number of electron 183.9999958 magnetization augmentation part 6.1487397 magnetization Broyden mixing: rms(total) = 0.13920E-03 rms(broyden)= 0.13894E-03 rms(prec ) = 0.15661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7530 8.8541 6.0094 3.7289 2.4426 2.4426 1.7505 1.7505 1.4032 1.4032 1.1101 1.1101 1.2601 1.1796 1.1796 0.3093 0.7505 0.7505 0.9828 0.9828 0.8685 0.8685 0.8630 0.5168 0.6538 0.6538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21399.73857128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23928127 PAW double counting = 18957.29184525 -18812.82200218 entropy T*S EENTRO = 0.04118110 eigenvalues EBANDS = -2154.33777512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48258264 eV energy without entropy = -383.52376374 energy(sigma->0) = -383.49630967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9314736E-05 (-0.5870862E-07) number of electron 183.9999958 magnetization augmentation part 6.1487397 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15063.60175272 -Hartree energ DENC = -21399.74130554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23941184 PAW double counting = 18957.31601309 -18812.84619024 entropy T*S EENTRO = 0.04118720 eigenvalues EBANDS = -2154.33516661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48259195 eV energy without entropy = -383.52377915 energy(sigma->0) = -383.49632102 -------------------------------------------------------------------------------------------------------- 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 -57.6079 2 -57.5320 3 -57.8813 4 -57.7038 5 -57.5801 6 -58.0381 7 -93.1764 8 -93.4520 9 -93.3005 10 -93.0180 11 -92.9728 12 -93.2293 13 -93.6019 14 -93.2858 15 -93.0278 16 -93.1602 17 -79.4744 18 -79.9208 19 -80.4007 20 -80.1473 21 -79.5590 22 -79.9304 23 -80.5181 24 -80.2939 25 -72.1860 26 -72.3675 27 -72.5092 28 -72.1410 29 -72.6094 30 -72.4118 31 -41.7154 32 -41.6391 33 -43.5288 34 -41.3427 35 -41.2893 36 -41.3710 37 -41.7111 38 -41.7638 39 -41.6933 40 -44.7441 41 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0.332E-04 -.198E-04 0.250E+02 -.350E+02 0.149E+01 -.280E+02 0.350E+02 -.126E+01 0.298E+01 0.325E-02 -.230E+00 0.111E-04 -.230E-04 0.550E-04 -.230E+02 -.646E+02 0.795E+00 0.240E+02 0.675E+02 -.265E+00 -.102E+01 -.286E+01 -.528E+00 0.314E-05 -.594E-04 0.728E-04 0.193E+02 0.324E+02 0.664E+02 -.229E+02 -.378E+02 -.697E+02 0.357E+01 0.535E+01 0.328E+01 -.575E-04 -.600E-04 0.128E-04 -.894E+02 -.253E+02 0.536E+02 0.962E+02 0.259E+02 -.563E+02 -.669E+01 -.625E+00 0.266E+01 0.370E-04 -.124E-04 0.390E-04 -.785E+02 0.417E+02 -.376E+02 0.829E+02 -.469E+02 0.395E+02 -.448E+01 0.522E+01 -.195E+01 -.108E-03 0.845E-04 -.421E-04 -.673E+02 -.727E+02 0.139E+02 0.708E+02 0.781E+02 -.166E+02 -.354E+01 -.553E+01 0.280E+01 -.941E-04 -.126E-03 0.563E-04 ----------------------------------------------------------------------------------------------- -.426E+02 0.217E+02 0.931E+02 -.199E-12 -.853E-13 0.188E-12 0.426E+02 -.217E+02 -.931E+02 0.224E-02 -.251E-03 0.276E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.69860 10.81044 6.34103 -0.009031 0.016858 -0.003633 11.07884 8.62927 8.53755 -0.006098 -0.001610 -0.000109 13.81722 10.52410 6.17892 -0.031155 0.023558 0.005205 17.55918 6.84466 4.63722 0.012039 -0.017194 0.000615 15.65256 7.66112 6.94845 -0.016545 -0.008723 -0.000244 15.25303 4.85014 4.01500 -0.003388 -0.004666 0.001313 10.12783 10.14830 8.00691 0.027920 0.013415 -0.004512 12.34643 11.66800 6.27377 0.015811 0.028398 -0.013156 6.96973 9.82088 8.34613 0.022300 0.016947 -0.012405 5.30226 8.16099 10.19650 0.008459 -0.000223 0.011934 6.85098 6.84695 7.85828 0.001955 -0.007676 -0.004021 17.42544 7.50699 6.39476 -0.025312 0.002022 0.022726 17.07993 5.06322 4.36835 -0.001592 0.009056 -0.003130 19.40555 9.91018 6.89692 0.008911 0.042024 -0.028799 19.13758 12.08755 8.95949 -0.004053 -0.013716 -0.049124 18.22177 12.60535 6.11990 0.017245 -0.003788 -0.021213 10.22759 11.35390 9.13521 -0.008287 -0.000986 0.008066 8.54110 9.71101 7.88677 -0.040074 -0.007244 0.004383 12.40320 12.54295 7.70831 -0.020206 0.031280 -0.032183 12.35932 12.68253 4.95349 -0.015198 0.021319 0.028484 18.28734 6.53053 7.41420 0.071046 -0.023570 -0.011629 18.09231 9.01581 6.46625 -0.009487 -0.042977 0.008043 17.53876 4.29088 5.78217 0.003651 -0.003219 0.007163 17.97138 4.32321 3.17063 0.005806 -0.005657 -0.011273 6.38306 8.24649 8.81845 -0.001958 -0.000322 -0.001351 6.88659 7.09710 6.15470 -0.005426 0.003962 0.001755 3.87708 9.12765 10.08916 -0.001773 -0.000190 -0.001812 18.93969 11.53189 7.30218 0.010575 0.007979 0.028322 18.55826 12.21652 4.47523 -0.041091 0.022913 0.035394 20.71978 12.48484 9.50894 0.066933 0.011455 -0.006512 10.68899 10.00135 5.59070 0.005103 0.009621 -0.000743 9.94826 11.55034 6.01053 -0.037021 -0.004617 -0.004480 10.94073 11.99691 8.93916 0.004429 0.003127 -0.000507 10.97915 7.80875 7.81065 -0.001349 -0.000885 -0.000116 10.69923 8.26762 9.50530 0.000496 0.001560 -0.000594 12.15032 8.84854 8.66144 -0.002282 0.001836 -0.001446 14.77781 11.06214 6.17390 0.002506 0.045841 -0.010650 13.77322 9.90321 5.27124 -0.012965 0.010684 -0.020962 13.83256 9.84937 7.04450 -0.022921 -0.003526 0.032405 13.16304 13.12773 7.85818 -0.009777 0.005216 0.006336 13.21727 12.84772 4.53115 -0.030643 0.011020 0.004638 6.79852 10.73464 9.51619 -0.004561 -0.002521 -0.003840 6.20591 10.35315 7.17928 0.000897 -0.005621 0.007630 4.91627 6.72658 10.31917 0.000504 0.003293 0.003338 5.99441 8.64816 11.42473 -0.000326 0.001153 -0.004871 8.22890 6.41244 8.23129 -0.003462 0.001773 -0.003883 5.85717 5.77838 8.16315 0.001190 0.002032 -0.001933 7.68064 7.57454 5.73479 -0.004153 0.000847 -0.002147 6.03216 7.30876 5.64421 0.004181 0.003880 0.001075 3.87165 10.07995 10.44419 0.002098 0.005591 0.000058 3.19719 9.00752 9.34254 -0.000124 0.001146 0.003221 16.97573 7.48001 3.94856 0.004314 0.005103 0.017728 18.61820 6.94693 4.34279 0.019896 -0.001973 -0.020850 18.22900 5.58883 7.15074 0.024600 -0.024896 0.013482 15.09235 8.31178 6.26575 -0.008968 -0.030385 -0.016717 15.60457 8.11092 7.95319 0.005642 -0.051423 -0.027262 15.14006 6.68737 6.98392 0.062812 -0.015410 0.030872 14.97455 3.78747 3.94574 0.005766 -0.000972 0.001974 14.97387 5.33249 3.06443 -0.001643 -0.001873 0.005100 14.64019 5.30665 4.80694 0.003297 -0.002247 0.001057 17.62066 3.32409 5.74817 0.006422 0.002559 -0.000439 17.57553 4.24239 2.28958 0.002549 -0.000009 0.000792 20.06650 9.33777 8.10611 0.007040 -0.013650 0.011877 20.35677 9.90491 5.74585 -0.008237 -0.008426 0.008994 18.31004 13.32617 9.05472 -0.006770 0.023224 -0.000861 18.64413 11.02725 9.87905 -0.006370 -0.030235 0.026148 16.72888 12.59223 6.23092 -0.001829 -0.001737 0.004375 18.73154 13.98341 6.38560 -0.005231 -0.010804 0.001842 18.06367 11.45413 4.02091 -0.034878 -0.035487 -0.025569 19.50311 12.29250 4.10912 0.059844 0.003377 -0.014368 21.36139 11.73817 9.77137 -0.027897 0.044737 -0.014644 21.22844 13.26585 9.09668 -0.024155 -0.050347 0.035644 ----------------------------------------------------------------------------------- total drift: 0.021566 0.031603 -0.001831 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4825919500 eV energy without entropy= -383.5237791467 energy(sigma->0) = -383.49632102 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.179 2 0.672 1.504 0.017 2.193 3 0.673 1.509 0.017 2.199 4 0.672 1.492 0.013 2.177 5 0.673 1.508 0.017 2.199 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.335 1.960 8 0.672 0.962 0.318 1.952 9 0.674 0.964 0.272 1.911 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.667 0.962 0.336 1.965 13 0.672 0.958 0.318 1.949 14 0.674 0.967 0.273 1.914 15 0.678 0.982 0.238 1.899 16 0.679 0.979 0.239 1.896 17 1.244 2.948 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.201 20 1.246 2.942 0.011 4.198 21 1.245 2.947 0.011 4.203 22 1.235 2.973 0.005 4.213 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.190 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.962 2.238 0.014 3.214 30 0.964 2.234 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 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 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 310.899 User time (sec): 306.448 System time (sec): 4.451 Elapsed time (sec): 311.000 Maximum memory used (kb): 2865464. Average memory used (kb): N/A Minor page faults: 248903 Major page faults: 0 Voluntary context switches: 3557