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 05:27:45 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 0.229 0.524 0.349- 31 1.10 32 1.11 8 1.84 7 1.86 2 0.282 0.394 0.302- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.152 0.453 0.251- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.650 0.463- 53 1.09 52 1.20 12 1.63 13 1.95 5 0.584 0.596 0.558- 55 1.27 12 2.10 6 0.581 0.777 0.462- 59 1.10 60 1.11 58 1.12 13 1.94 7 0.282 0.487 0.307- 18 1.65 17 1.65 1 1.86 2 1.87 8 0.183 0.533 0.269- 20 1.66 19 1.68 1 1.84 3 1.87 9 0.370 0.536 0.380- 42 1.46 43 1.53 18 1.64 51 1.68 25 1.77 10 0.436 0.451 0.326- 45 1.55 25 1.80 11 0.386 0.415 0.512- 46 1.52 47 1.53 26 1.71 25 1.74 12 0.623 0.589 0.441- 4 1.63 22 1.71 21 1.95 5 2.10 13 0.634 0.732 0.415- 24 1.66 23 1.68 6 1.94 4 1.95 14 0.623 0.423 0.412- 64 1.49 63 1.52 22 1.66 28 1.75 15 0.557 0.323 0.342- 65 1.50 66 1.50 30 1.72 28 1.75 16 0.553 0.368 0.540- 67 1.50 68 1.50 29 1.67 28 1.80 17 0.296 0.518 0.209- 33 0.98 7 1.65 18 0.318 0.513 0.383- 9 1.64 7 1.65 19 0.208 0.561 0.176- 40 0.98 8 1.68 20 0.148 0.593 0.297- 41 0.97 8 1.66 21 0.580 0.592 0.344- 54 1.10 12 1.95 22 0.623 0.503 0.437- 14 1.66 12 1.71 23 0.625 0.718 0.306- 61 0.98 13 1.68 24 0.678 0.781 0.427- 62 0.99 13 1.66 25 0.397 0.462 0.417- 11 1.74 9 1.77 10 1.80 26 0.359 0.456 0.598- 48 1.02 49 1.03 11 1.71 27 0.403 0.573 0.256- 42 0.85 28 0.576 0.373 0.430- 15 1.75 14 1.75 16 1.80 29 0.589 0.387 0.622- 69 1.01 70 1.04 16 1.67 30 0.591 0.260 0.302- 71 1.01 72 1.02 15 1.72 31 0.218 0.496 0.408- 1 1.10 32 0.238 0.575 0.373- 1 1.11 33 0.271 0.541 0.178- 17 0.98 34 0.277 0.370 0.367- 2 1.10 35 0.314 0.374 0.275- 2 1.10 36 0.255 0.377 0.257- 2 1.10 37 0.125 0.459 0.201- 3 1.10 38 0.136 0.436 0.313- 3 1.10 39 0.174 0.413 0.228- 3 1.10 40 0.189 0.582 0.132- 19 0.98 41 0.119 0.580 0.324- 20 0.97 42 0.384 0.554 0.290- 27 0.85 9 1.46 43 0.376 0.594 0.445- 9 1.53 44 0.485 0.452 0.409- 45 0.456 0.408 0.250- 10 1.55 46 0.355 0.362 0.475- 11 1.52 47 0.429 0.384 0.547- 11 1.53 48 0.328 0.474 0.585- 26 1.02 49 0.376 0.488 0.640- 26 1.03 50 0.465 0.560 0.305- 51 0.360 0.598 0.308- 9 1.68 52 0.636 0.645 0.530- 4 1.20 53 0.694 0.642 0.460- 4 1.09 54 0.593 0.623 0.290- 21 1.10 55 0.579 0.611 0.639- 5 1.27 56 0.616 0.508 0.551- 57 0.542 0.605 0.492- 58 0.580 0.828 0.432- 6 1.12 59 0.583 0.784 0.535- 6 1.10 60 0.548 0.754 0.447- 6 1.11 61 0.631 0.755 0.265- 23 0.98 62 0.677 0.810 0.480- 24 0.99 63 0.633 0.418 0.312- 14 1.52 64 0.662 0.402 0.467- 14 1.49 65 0.515 0.291 0.374- 15 1.50 66 0.548 0.367 0.263- 15 1.50 67 0.518 0.419 0.559- 16 1.50 68 0.534 0.299 0.548- 16 1.50 69 0.593 0.435 0.639- 29 1.01 70 0.617 0.359 0.640- 29 1.04 71 0.615 0.272 0.258- 30 1.01 72 0.600 0.222 0.342- 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) 0.229046060 0.524447690 0.349089720 0.281966430 0.393828950 0.301796330 0.151739570 0.452909090 0.250954450 0.657766240 0.649533920 0.463248770 0.584481030 0.595934020 0.557874270 0.581280160 0.776856650 0.462019940 0.281896740 0.487054670 0.307172730 0.183050960 0.532728690 0.268688270 0.370163940 0.535738350 0.380131630 0.435527140 0.450804320 0.325956960 0.385564440 0.415453340 0.512064600 0.623091090 0.588798320 0.441461990 0.633683290 0.732457510 0.415027310 0.623416760 0.422765450 0.412042750 0.557007120 0.323094480 0.342065110 0.553346640 0.367883140 0.540459710 0.295684090 0.517719770 0.208582870 0.317823640 0.512906240 0.383290340 0.207773740 0.560696900 0.175745690 0.147600490 0.592700130 0.297212800 0.579937020 0.592166890 0.344247470 0.622665280 0.503396570 0.437226590 0.625187710 0.717733030 0.306374840 0.678157840 0.781177920 0.427463300 0.397117850 0.462077420 0.416802330 0.359369190 0.455553300 0.597678840 0.403367100 0.573310080 0.256191930 0.576061860 0.373338300 0.429606980 0.589361860 0.387011240 0.621639740 0.591032640 0.260462880 0.301941520 0.218380190 0.495614220 0.407951280 0.238227920 0.574911520 0.373219370 0.270854000 0.540520040 0.178480300 0.276671510 0.370467800 0.367198630 0.313623180 0.374445690 0.275276500 0.255253060 0.377068190 0.257031910 0.125186350 0.459455560 0.201053410 0.136132890 0.435780120 0.313468250 0.173885770 0.412637800 0.227774480 0.188619880 0.582252460 0.131709130 0.119232440 0.579711220 0.323565260 0.384442950 0.554125050 0.290012290 0.375553700 0.594389280 0.445098850 0.484999780 0.451855300 0.408578660 0.456303450 0.408078450 0.250184090 0.354867980 0.361826980 0.475105670 0.428766880 0.384339200 0.547321280 0.328146430 0.474042760 0.585283570 0.375623340 0.488060620 0.639585710 0.465402910 0.560236830 0.305052240 0.359581780 0.598087840 0.308283470 0.635693770 0.644692410 0.529808310 0.693807650 0.641689370 0.459799820 0.593005360 0.623410940 0.289668490 0.578628430 0.610748410 0.639416170 0.616122360 0.507519620 0.550802990 0.541994610 0.604954910 0.491900050 0.580056930 0.827933870 0.432239040 0.582742920 0.784037190 0.534996240 0.548449530 0.754408560 0.446841700 0.631078090 0.755038960 0.265448690 0.676736130 0.810425470 0.480394820 0.632767660 0.418397760 0.312320990 0.662347080 0.401861810 0.466941590 0.514735410 0.291099080 0.373859500 0.547983000 0.366923680 0.262729440 0.517856790 0.418914510 0.559143240 0.534076770 0.298676280 0.548117810 0.593059410 0.435478350 0.639452020 0.616889680 0.358714040 0.640297820 0.615496410 0.271865130 0.258084810 0.600225550 0.222066670 0.342250310 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) 0.22904606 0.52444769 0.34908972 0.28196643 0.39382895 0.30179633 0.15173957 0.45290909 0.25095445 0.65776624 0.64953392 0.46324877 0.58448103 0.59593402 0.55787427 0.58128016 0.77685665 0.46201994 0.28189674 0.48705467 0.30717273 0.18305096 0.53272869 0.26868827 0.37016394 0.53573835 0.38013163 0.43552714 0.45080432 0.32595696 0.38556444 0.41545334 0.51206460 0.62309109 0.58879832 0.44146199 0.63368329 0.73245751 0.41502731 0.62341676 0.42276545 0.41204275 0.55700712 0.32309448 0.34206511 0.55334664 0.36788314 0.54045971 0.29568409 0.51771977 0.20858287 0.31782364 0.51290624 0.38329034 0.20777374 0.56069690 0.17574569 0.14760049 0.59270013 0.29721280 0.57993702 0.59216689 0.34424747 0.62266528 0.50339657 0.43722659 0.62518771 0.71773303 0.30637484 0.67815784 0.78117792 0.42746330 0.39711785 0.46207742 0.41680233 0.35936919 0.45555330 0.59767884 0.40336710 0.57331008 0.25619193 0.57606186 0.37333830 0.42960698 0.58936186 0.38701124 0.62163974 0.59103264 0.26046288 0.30194152 0.21838019 0.49561422 0.40795128 0.23822792 0.57491152 0.37321937 0.27085400 0.54052004 0.17848030 0.27667151 0.37046780 0.36719863 0.31362318 0.37444569 0.27527650 0.25525306 0.37706819 0.25703191 0.12518635 0.45945556 0.20105341 0.13613289 0.43578012 0.31346825 0.17388577 0.41263780 0.22777448 0.18861988 0.58225246 0.13170913 0.11923244 0.57971122 0.32356526 0.38444295 0.55412505 0.29001229 0.37555370 0.59438928 0.44509885 0.48499978 0.45185530 0.40857866 0.45630345 0.40807845 0.25018409 0.35486798 0.36182698 0.47510567 0.42876688 0.38433920 0.54732128 0.32814643 0.47404276 0.58528357 0.37562334 0.48806062 0.63958571 0.46540291 0.56023683 0.30505224 0.35958178 0.59808784 0.30828347 0.63569377 0.64469241 0.52980831 0.69380765 0.64168937 0.45979982 0.59300536 0.62341094 0.28966849 0.57862843 0.61074841 0.63941617 0.61612236 0.50751962 0.55080299 0.54199461 0.60495491 0.49190005 0.58005693 0.82793387 0.43223904 0.58274292 0.78403719 0.53499624 0.54844953 0.75440856 0.44684170 0.63107809 0.75503896 0.26544869 0.67673613 0.81042547 0.48039482 0.63276766 0.41839776 0.31232099 0.66234708 0.40186181 0.46694159 0.51473541 0.29109908 0.37385950 0.54798300 0.36692368 0.26272944 0.51785679 0.41891451 0.55914324 0.53407677 0.29867628 0.54811781 0.59305941 0.43547835 0.63945202 0.61688968 0.35871404 0.64029782 0.61549641 0.27186513 0.25808481 0.60022555 0.22206667 0.34225031 position of ions in cartesian coordinates (Angst): 6.87138180 10.48895380 5.23634580 8.45899290 7.87657900 4.52694495 4.55218710 9.05818180 3.76431675 19.73298720 12.99067840 6.94873155 17.53443090 11.91868040 8.36811405 17.43840480 15.53713300 6.93029910 8.45690220 9.74109340 4.60759095 5.49152880 10.65457380 4.03032405 11.10491820 10.71476700 5.70197445 13.06581420 9.01608640 4.88935440 11.56693320 8.30906680 7.68096900 18.69273270 11.77596640 6.62192985 19.01049870 14.64915020 6.22540965 18.70250280 8.45530900 6.18064125 16.71021360 6.46188960 5.13097665 16.60039920 7.35766280 8.10689565 8.87052270 10.35439540 3.12874305 9.53470920 10.25812480 5.74935510 6.23321220 11.21393800 2.63618535 4.42801470 11.85400260 4.45819200 17.39811060 11.84333780 5.16371205 18.67995840 10.06793140 6.55839885 18.75563130 14.35466060 4.59562260 20.34473520 15.62355840 6.41194950 11.91353550 9.24154840 6.25203495 10.78107570 9.11106600 8.96518260 12.10101300 11.46620160 3.84287895 17.28185580 7.46676600 6.44410470 17.68085580 7.74022480 9.32459610 17.73097920 5.20925760 4.52912280 6.55140570 9.91228440 6.11926920 7.14683760 11.49823040 5.59829055 8.12562000 10.81040080 2.67720450 8.30014530 7.40935600 5.50797945 9.40869540 7.48891380 4.12914750 7.65759180 7.54136380 3.85547865 3.75559050 9.18911120 3.01580115 4.08398670 8.71560240 4.70202375 5.21657310 8.25275600 3.41661720 5.65859640 11.64504920 1.97563695 3.57697320 11.59422440 4.85347890 11.53328850 11.08250100 4.35018435 11.26661100 11.88778560 6.67648275 14.54999340 9.03710600 6.12867990 13.68910350 8.16156900 3.75276135 10.64603940 7.23653960 7.12658505 12.86300640 7.68678400 8.20981920 9.84439290 9.48085520 8.77925355 11.26870020 9.76121240 9.59378565 13.96208730 11.20473660 4.57578360 10.78745340 11.96175680 4.62425205 19.07081310 12.89384820 7.94712465 20.81422950 12.83378740 6.89699730 17.79016080 12.46821880 4.34502735 17.35885290 12.21496820 9.59124255 18.48367080 10.15039240 8.26204485 16.25983830 12.09909820 7.37850075 17.40170790 16.55867740 6.48358560 17.48228760 15.68074380 8.02494360 16.45348590 15.08817120 6.70262550 18.93234270 15.10077920 3.98173035 20.30208390 16.20850940 7.20592230 18.98302980 8.36795520 4.68481485 19.87041240 8.03723620 7.00412385 15.44206230 5.82198160 5.60789250 16.43949000 7.33847360 3.94094160 15.53570370 8.37829020 8.38714860 16.02230310 5.97352560 8.22176715 17.79178230 8.70956700 9.59178030 18.50669040 7.17428080 9.60446730 18.46489230 5.43730260 3.87127215 18.00676650 4.44133340 5.13375465 -------------------------------------------------------------------------------------------------------- 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 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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 2395 Maximum index for augmentation-charges 1424 (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) : 0.1423046E+04 (-0.4397483E+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 = 15045.90017738 -Hartree energ DENC = -20609.73163954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.14083837 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03325247 eigenvalues EBANDS = -1080.07976390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1423.04631203 eV energy without entropy = 1423.07956451 energy(sigma->0) = 1423.05739619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1191924E+04 (-0.1117900E+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 = 15045.90017738 -Hartree energ DENC = -20609.73163954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.14083837 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00037598 eigenvalues EBANDS = -2272.03757906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.12212532 eV energy without entropy = 231.12174934 energy(sigma->0) = 231.12199999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5629860E+03 (-0.5560569E+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 = 15045.90017738 -Hartree energ DENC = -20609.73163954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.14083837 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01200130 eigenvalues EBANDS = -2835.03515679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -331.86382709 eV energy without entropy = -331.87582839 energy(sigma->0) = -331.86782752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7334040E+02 (-0.7262146E+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 = 15045.90017738 -Hartree energ DENC = -20609.73163954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.14083837 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02573432 eigenvalues EBANDS = -2908.38929476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.20423204 eV energy without entropy = -405.22996636 energy(sigma->0) = -405.21281014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1889800E+01 (-0.1881052E+01) number of electron 183.9999925 magnetization augmentation part 8.0808187 magnetization Broyden mixing: rms(total) = 0.41561E+01 rms(broyden)= 0.41535E+01 rms(prec ) = 0.43210E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -20609.73163954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.14083837 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02476191 eigenvalues EBANDS = -2910.27812198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.09403167 eV energy without entropy = -407.11879358 energy(sigma->0) = -407.10228564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4291527E+02 (-0.1646299E+02) number of electron 183.9999922 magnetization augmentation part 5.9756693 magnetization Broyden mixing: rms(total) = 0.20859E+01 rms(broyden)= 0.20849E+01 rms(prec ) = 0.21290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0336 1.0336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21024.67881859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.27688602 PAW double counting = 9803.90677328 -9658.00794701 entropy T*S EENTRO = 0.01161760 eigenvalues EBANDS = -2471.82916017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.17876589 eV energy without entropy = -364.19038349 energy(sigma->0) = -364.18263842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3118959E+01 (-0.1648399E+01) number of electron 183.9999926 magnetization augmentation part 5.8977739 magnetization Broyden mixing: rms(total) = 0.10786E+01 rms(broyden)= 0.10784E+01 rms(prec ) = 0.11100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 0.9891 1.3026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21119.56523124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.51291246 PAW double counting = 13680.97445719 -13535.32347008 entropy T*S EENTRO = 0.01379741 eigenvalues EBANDS = -2378.81415584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.05980711 eV energy without entropy = -361.07360452 energy(sigma->0) = -361.06440624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1542067E+01 (-0.3507366E+00) number of electron 183.9999924 magnetization augmentation part 5.8400274 magnetization Broyden mixing: rms(total) = 0.55701E+00 rms(broyden)= 0.55690E+00 rms(prec ) = 0.57910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 1.9356 1.1734 0.7473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21195.98874003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.60868521 PAW double counting = 15853.59704671 -15708.19629890 entropy T*S EENTRO = 0.02575379 eigenvalues EBANDS = -2304.70607030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.51774054 eV energy without entropy = -359.54349433 energy(sigma->0) = -359.52632514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6106521E+00 (-0.1589567E+00) number of electron 183.9999925 magnetization augmentation part 5.8978083 magnetization Broyden mixing: rms(total) = 0.16801E+00 rms(broyden)= 0.16790E+00 rms(prec ) = 0.18796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 2.2538 1.0845 1.0845 0.6918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21260.15211498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.57231722 PAW double counting = 17302.58959350 -17157.30882684 entropy T*S EENTRO = 0.02098333 eigenvalues EBANDS = -2242.77092367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.90708846 eV energy without entropy = -358.92807179 energy(sigma->0) = -358.91408290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1496834E+00 (-0.3061812E-01) number of electron 183.9999925 magnetization augmentation part 5.8647724 magnetization Broyden mixing: rms(total) = 0.95009E-01 rms(broyden)= 0.94956E-01 rms(prec ) = 0.11087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2390 2.1960 1.3230 0.9963 0.9963 0.6834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21297.55468121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.98458605 PAW double counting = 17668.59933439 -17523.37744957 entropy T*S EENTRO = 0.02355012 eigenvalues EBANDS = -2206.57462784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.75740508 eV energy without entropy = -358.78095520 energy(sigma->0) = -358.76525512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3100928E-01 (-0.1063590E-01) number of electron 183.9999925 magnetization augmentation part 5.8575886 magnetization Broyden mixing: rms(total) = 0.69994E-01 rms(broyden)= 0.69947E-01 rms(prec ) = 0.86077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2472 2.0434 2.0434 1.0441 1.0441 0.6688 0.6393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21313.31039452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.26744147 PAW double counting = 17641.28529470 -17496.01912590 entropy T*S EENTRO = 0.02404485 eigenvalues EBANDS = -2191.11553939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.72639580 eV energy without entropy = -358.75044065 energy(sigma->0) = -358.73441075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2470088E-01 (-0.1085015E-01) number of electron 183.9999925 magnetization augmentation part 5.8568072 magnetization Broyden mixing: rms(total) = 0.52704E-01 rms(broyden)= 0.52591E-01 rms(prec ) = 0.66789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2691 2.3238 2.3238 1.0658 1.0658 0.9410 0.7252 0.4381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21329.58723149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.52787530 PAW double counting = 17600.36874097 -17455.05562152 entropy T*S EENTRO = 0.02576782 eigenvalues EBANDS = -2175.12310898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.70169492 eV energy without entropy = -358.72746274 energy(sigma->0) = -358.71028419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1681262E-01 (-0.1661780E-02) number of electron 183.9999925 magnetization augmentation part 5.8579452 magnetization Broyden mixing: rms(total) = 0.21470E-01 rms(broyden)= 0.21423E-01 rms(prec ) = 0.35428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 2.5245 2.5245 1.0994 1.0994 0.9129 0.9129 0.7246 0.4299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21344.56558748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.75934074 PAW double counting = 17574.29398919 -17428.95089584 entropy T*S EENTRO = 0.02323125 eigenvalues EBANDS = -2160.38684314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.68488230 eV energy without entropy = -358.70811355 energy(sigma->0) = -358.69262605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1374213E-02 (-0.1035259E-02) number of electron 183.9999925 magnetization augmentation part 5.8562030 magnetization Broyden mixing: rms(total) = 0.16157E-01 rms(broyden)= 0.16152E-01 rms(prec ) = 0.26361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 2.6516 2.6516 1.2327 1.2327 0.9702 0.9702 0.8624 0.7368 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21357.86755962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.93573793 PAW double counting = 17558.75416984 -17413.39119728 entropy T*S EENTRO = 0.02349966 eigenvalues EBANDS = -2147.28004159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.68350809 eV energy without entropy = -358.70700775 energy(sigma->0) = -358.69134131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9009533E-02 (-0.6515148E-03) number of electron 183.9999925 magnetization augmentation part 5.8556159 magnetization Broyden mixing: rms(total) = 0.11021E-01 rms(broyden)= 0.11014E-01 rms(prec ) = 0.17911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 3.3872 2.5623 1.8699 1.0045 1.0045 1.1299 0.9745 0.7890 0.7428 0.4255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21370.12993886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.04165526 PAW double counting = 17539.12919646 -17393.75155923 entropy T*S EENTRO = 0.02327696 eigenvalues EBANDS = -2135.14703119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.69251762 eV energy without entropy = -358.71579458 energy(sigma->0) = -358.70027661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1137525E-01 (-0.4624801E-03) number of electron 183.9999925 magnetization augmentation part 5.8547703 magnetization Broyden mixing: rms(total) = 0.66936E-02 rms(broyden)= 0.66872E-02 rms(prec ) = 0.10340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 4.8954 2.3956 2.3956 1.0424 1.0424 1.0713 1.0713 1.0348 0.7539 0.7539 0.4253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21382.12617432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.14156788 PAW double counting = 17529.82954782 -17384.44223631 entropy T*S EENTRO = 0.02340832 eigenvalues EBANDS = -2123.27188925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.70389287 eV energy without entropy = -358.72730119 energy(sigma->0) = -358.71169564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8119679E-02 (-0.3295674E-03) number of electron 183.9999925 magnetization augmentation part 5.8542137 magnetization Broyden mixing: rms(total) = 0.46977E-02 rms(broyden)= 0.46935E-02 rms(prec ) = 0.64668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5538 5.5204 2.4692 2.4692 1.2240 1.2240 1.0635 0.9518 0.9518 0.8786 0.7342 0.7342 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21389.64025162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.19513795 PAW double counting = 17529.47214324 -17384.08117894 entropy T*S EENTRO = 0.02334106 eigenvalues EBANDS = -2115.82308722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.71201255 eV energy without entropy = -358.73535361 energy(sigma->0) = -358.71979290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7095462E-02 (-0.7019410E-04) number of electron 183.9999926 magnetization augmentation part 5.8546775 magnetization Broyden mixing: rms(total) = 0.39698E-02 rms(broyden)= 0.39675E-02 rms(prec ) = 0.50505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5699 5.6815 2.5514 2.5514 1.3586 1.3586 1.0281 1.0281 1.0316 1.0316 0.8262 0.8024 0.7340 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21391.72338318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.19373445 PAW double counting = 17532.44304119 -17387.05114738 entropy T*S EENTRO = 0.02338947 eigenvalues EBANDS = -2113.74662554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.71910801 eV energy without entropy = -358.74249748 energy(sigma->0) = -358.72690450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5981996E-02 (-0.3278258E-04) number of electron 183.9999925 magnetization augmentation part 5.8544620 magnetization Broyden mixing: rms(total) = 0.23036E-02 rms(broyden)= 0.23027E-02 rms(prec ) = 0.32088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6356 6.5304 2.9065 2.2781 1.8113 1.3052 1.3052 1.0638 1.0638 0.9392 0.9392 0.8009 0.8009 0.7290 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21392.78373267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.19374750 PAW double counting = 17539.39363220 -17394.00227299 entropy T*S EENTRO = 0.02340148 eigenvalues EBANDS = -2112.69174851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.72509001 eV energy without entropy = -358.74849148 energy(sigma->0) = -358.73289050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4990149E-02 (-0.2474620E-04) number of electron 183.9999925 magnetization augmentation part 5.8544775 magnetization Broyden mixing: rms(total) = 0.21111E-02 rms(broyden)= 0.21098E-02 rms(prec ) = 0.25896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6913 6.9725 3.2770 2.3605 2.3605 1.0968 1.0968 0.4252 1.1535 1.1535 1.0315 1.0315 1.0717 0.8045 0.8045 0.7299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21393.71391150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.18473114 PAW double counting = 17540.35637473 -17394.96397430 entropy T*S EENTRO = 0.02342998 eigenvalues EBANDS = -2111.75861319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73008016 eV energy without entropy = -358.75351014 energy(sigma->0) = -358.73789015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2722686E-02 (-0.1584957E-04) number of electron 183.9999926 magnetization augmentation part 5.8542739 magnetization Broyden mixing: rms(total) = 0.10833E-02 rms(broyden)= 0.10818E-02 rms(prec ) = 0.14179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6982 7.2334 3.6503 2.3217 2.3217 1.2394 1.2394 1.2362 1.2362 1.0057 1.0057 0.9642 0.9642 0.8000 0.8000 0.7284 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21394.17342912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.18285302 PAW double counting = 17541.23839430 -17395.84635406 entropy T*S EENTRO = 0.02339775 eigenvalues EBANDS = -2111.29954770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73280284 eV energy without entropy = -358.75620059 energy(sigma->0) = -358.74060209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1289182E-02 (-0.5222964E-05) number of electron 183.9999925 magnetization augmentation part 5.8542742 magnetization Broyden mixing: rms(total) = 0.81363E-03 rms(broyden)= 0.81315E-03 rms(prec ) = 0.10456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7244 7.5063 4.0285 2.4455 2.4455 1.4009 1.4009 1.1589 1.1589 1.0293 1.0293 1.0631 0.9549 0.9549 0.4252 0.7934 0.7934 0.7266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21394.29023799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.17876009 PAW double counting = 17540.69666023 -17395.30478983 entropy T*S EENTRO = 0.02340188 eigenvalues EBANDS = -2111.17976938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73409202 eV energy without entropy = -358.75749391 energy(sigma->0) = -358.74189265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9193246E-03 (-0.3920677E-05) number of electron 183.9999925 magnetization augmentation part 5.8543517 magnetization Broyden mixing: rms(total) = 0.52517E-03 rms(broyden)= 0.52482E-03 rms(prec ) = 0.68273E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7750 7.8492 4.7281 2.5095 2.5095 1.8064 1.1393 1.1393 1.2617 1.2617 1.0107 1.0107 0.4252 0.9861 0.9861 1.0118 0.7941 0.7941 0.7272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21394.41590466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.17796867 PAW double counting = 17540.43802278 -17395.04585991 entropy T*S EENTRO = 0.02340299 eigenvalues EBANDS = -2111.05452420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73501135 eV energy without entropy = -358.75841434 energy(sigma->0) = -358.74281234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5634764E-03 (-0.2103330E-05) number of electron 183.9999925 magnetization augmentation part 5.8542970 magnetization Broyden mixing: rms(total) = 0.28173E-03 rms(broyden)= 0.28148E-03 rms(prec ) = 0.38891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8179 8.2485 5.1706 2.7703 2.4817 2.1763 1.1535 1.1535 1.2939 1.2939 0.4252 0.9895 0.9895 0.9784 0.9784 1.0583 1.0583 0.7962 0.7962 0.7275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21394.50242171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.17769981 PAW double counting = 17539.97534770 -17394.58339934 entropy T*S EENTRO = 0.02340073 eigenvalues EBANDS = -2110.96808500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73557482 eV energy without entropy = -358.75897556 energy(sigma->0) = -358.74337507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2608383E-03 (-0.9130815E-06) number of electron 183.9999926 magnetization augmentation part 5.8542580 magnetization Broyden mixing: rms(total) = 0.22745E-03 rms(broyden)= 0.22716E-03 rms(prec ) = 0.28969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8287 8.2258 5.6419 2.8201 2.5160 1.8843 1.8843 1.1297 1.1297 0.4252 1.2215 1.1873 1.1873 1.0326 1.0326 1.0050 1.0050 0.9264 0.7957 0.7957 0.7273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21394.55690597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.17809724 PAW double counting = 17539.69345276 -17394.30146907 entropy T*S EENTRO = 0.02339582 eigenvalues EBANDS = -2110.91428942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73583566 eV energy without entropy = -358.75923149 energy(sigma->0) = -358.74363427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1261104E-03 (-0.4104537E-06) number of electron 183.9999925 magnetization augmentation part 5.8542679 magnetization Broyden mixing: rms(total) = 0.11542E-03 rms(broyden)= 0.11529E-03 rms(prec ) = 0.16088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8775 8.5275 5.9328 3.4782 2.5226 2.1720 1.9801 1.1383 1.1383 1.3015 1.3015 0.4252 1.0095 1.0095 1.1744 0.9901 0.9901 1.0607 0.9526 0.7273 0.7972 0.7972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21394.56613637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.17774446 PAW double counting = 17539.70112522 -17394.30907309 entropy T*S EENTRO = 0.02339969 eigenvalues EBANDS = -2110.90490467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73596177 eV energy without entropy = -358.75936146 energy(sigma->0) = -358.74376167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8117895E-04 (-0.3627159E-06) number of electron 183.9999926 magnetization augmentation part 5.8542796 magnetization Broyden mixing: rms(total) = 0.98278E-04 rms(broyden)= 0.98215E-04 rms(prec ) = 0.11782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8888 8.4975 6.3298 3.7316 2.5897 2.1809 2.0157 1.4736 1.4736 1.1296 1.1296 0.4252 1.0496 1.0496 1.0998 1.0998 1.0414 1.0414 0.9382 0.9382 0.7272 0.7955 0.7955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21394.58613421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.17775723 PAW double counting = 17539.56604948 -17394.17394536 entropy T*S EENTRO = 0.02339928 eigenvalues EBANDS = -2110.88505235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73604295 eV energy without entropy = -358.75944223 energy(sigma->0) = -358.74384271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2646046E-04 (-0.1426314E-06) number of electron 183.9999925 magnetization augmentation part 5.8542699 magnetization Broyden mixing: rms(total) = 0.75111E-04 rms(broyden)= 0.75058E-04 rms(prec ) = 0.88969E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8984 8.5492 6.6628 4.0932 2.5787 2.3882 1.9579 1.5600 1.5600 1.1379 1.1379 1.2841 1.2841 0.4252 1.0143 1.0143 1.0137 1.0137 0.9469 0.9469 0.7271 0.7961 0.7961 0.7737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21394.59185191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.17778776 PAW double counting = 17539.62044253 -17394.22838144 entropy T*S EENTRO = 0.02340043 eigenvalues EBANDS = -2110.87934977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73606941 eV energy without entropy = -358.75946985 energy(sigma->0) = -358.74386956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1419480E-04 (-0.8388866E-07) number of electron 183.9999925 magnetization augmentation part 5.8542581 magnetization Broyden mixing: rms(total) = 0.50484E-04 rms(broyden)= 0.50416E-04 rms(prec ) = 0.58637E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9036 8.5901 6.8745 4.2946 2.5128 2.5128 2.1649 1.1466 1.1466 1.2638 1.2638 1.3634 1.3634 1.4211 0.4252 1.0107 1.0107 1.0046 1.0046 1.0815 0.7272 0.7969 0.7969 0.9783 0.9327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21394.59879427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.17783752 PAW double counting = 17539.65853753 -17394.26648921 entropy T*S EENTRO = 0.02339920 eigenvalues EBANDS = -2110.87245736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73608361 eV energy without entropy = -358.75948281 energy(sigma->0) = -358.74388334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6907605E-05 (-0.3544921E-07) number of electron 183.9999925 magnetization augmentation part 5.8542581 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15045.90017738 -Hartree energ DENC = -21394.60191011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.17780205 PAW double counting = 17539.63930609 -17394.24722762 entropy T*S EENTRO = 0.02339901 eigenvalues EBANDS = -2110.86934292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.73609052 eV energy without entropy = -358.75948953 energy(sigma->0) = -358.74389019 -------------------------------------------------------------------------------------------------------- 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 -57.5722 2 -57.6121 3 -58.0133 4 -58.2441 5 -58.4690 6 -58.1472 7 -93.1600 8 -93.4787 9 -94.2336 10 -94.2287 11 -93.2280 12 -94.2062 13 -94.1000 14 -93.3051 15 -92.7682 16 -92.7575 17 -79.4210 18 -80.0447 19 -80.4499 20 -80.2370 21 -78.7340 22 -80.1365 23 -80.4339 24 -80.4139 25 -72.7512 26 -72.7476 27 -72.8721 28 -71.9897 29 -72.3867 30 -72.2985 31 -41.7921 32 -41.6304 33 -43.4270 34 -41.4014 35 -41.4027 36 -41.4829 37 -41.8105 38 -41.8511 39 -41.7894 40 -44.7000 41 -44.6387 42 -48.8214 43 -40.1406 44 -38.5846 45 -41.1422 46 -39.7985 47 -39.9219 48 -43.2845 49 -43.2604 50 -40.4481 51 -40.8112 52 -42.3074 53 -42.3717 54 -41.8494 55 -40.8270 56 -40.4190 57 -39.6154 58 -41.7232 59 -41.6949 60 -41.5447 61 -44.6383 62 -44.6485 63 -39.7619 64 -39.8546 65 -39.7536 66 -39.6119 67 -39.4138 68 -39.8103 69 -42.9807 70 -42.8720 71 -43.0700 72 -43.0485 E-fermi : -3.9935 XC(G=0): -1.0473 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0106 2.00000 2 -25.0073 2.00000 3 -24.5170 2.00000 4 -24.4578 2.00000 5 -24.3764 2.00000 6 -24.0473 2.00000 7 -23.7091 2.00000 8 -21.8662 2.00000 9 -21.5768 2.00000 10 -20.8727 2.00000 11 -20.5799 2.00000 12 -20.4332 2.00000 13 -20.1073 2.00000 14 -19.4773 2.00000 15 -18.1507 2.00000 16 -17.3155 2.00000 17 -16.8453 2.00000 18 -16.8240 2.00000 19 -16.4336 2.00000 20 -14.2800 2.00000 21 -13.6627 2.00000 22 -13.4922 2.00000 23 -13.3925 2.00000 24 -13.3605 2.00000 25 -13.1267 2.00000 26 -12.7302 2.00000 27 -12.5086 2.00000 28 -12.4652 2.00000 29 -12.1006 2.00000 30 -12.0589 2.00000 31 -11.6278 2.00000 32 -11.5481 2.00000 33 -11.5049 2.00000 34 -11.4595 2.00000 35 -11.3729 2.00000 36 -10.7535 2.00000 37 -10.7313 2.00000 38 -10.4130 2.00000 39 -10.2565 2.00000 40 -10.1940 2.00000 41 -10.0402 2.00000 42 -10.0269 2.00000 43 -9.8729 2.00000 44 -9.8318 2.00000 45 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-0.00000 98 -0.8205 -0.00000 99 -0.7735 -0.00000 100 -0.4357 -0.00000 101 -0.3493 -0.00000 102 -0.2835 -0.00000 103 -0.1590 -0.00000 104 -0.1091 -0.00000 105 -0.0656 -0.00000 106 -0.0560 -0.00000 107 0.0402 -0.00000 108 0.1302 -0.00000 109 0.1709 -0.00000 110 0.1851 -0.00000 111 0.3413 -0.00000 112 0.3625 -0.00000 113 0.3992 -0.00000 114 0.4286 -0.00000 115 0.5226 -0.00000 116 0.5805 -0.00000 117 0.6067 -0.00000 118 0.6485 -0.00000 119 0.6692 -0.00000 120 0.7077 -0.00000 121 0.7510 -0.00000 122 0.7711 -0.00000 123 0.8027 -0.00000 124 0.8090 -0.00000 125 0.8302 -0.00000 126 0.8855 -0.00000 127 0.9035 -0.00000 128 0.9466 -0.00000 129 0.9744 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.537 18.000 0.001 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XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 3955.66251 4592.36081 6497.86449 531.38691 -602.17761 1067.05113 Hartree 5985.48191 6771.48432 8637.63917 465.44115 -533.24624 1074.49740 E(xc) -715.75990 -716.45003 -715.16648 -0.24289 -0.73076 -0.45238 Local -11920.38104-13362.16675-17095.96831 -992.77934 1105.01430 -2161.07717 n-local -50.47966 -48.49942 -53.76693 1.34169 6.53015 1.45133 augment 9.14421 9.92520 8.54020 -0.53602 1.24477 -0.14894 Kinetic 2710.64954 2725.46632 2678.90089 6.20814 22.37690 11.71939 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.9196899 -15.1168176 -29.1942172 10.8196251 -0.9884761 -6.9592373 in kB -2.2999594 -2.6910914 -5.1971459 1.9261065 -0.1759682 -1.2388814 external PRESSURE = -3.3960655 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.206303 0.021084 -0.202897 5.49153 10.65457 4.03032 -0.139343 0.008714 -0.046185 11.10492 10.71477 5.70197 -1.022155 0.627584 4.304239 13.06581 9.01609 4.88935 4.365814 1.970238 2.734143 11.56693 8.30907 7.68097 0.362368 -1.372510 -0.138145 18.69273 11.77597 6.62193 -9.077919 -6.018080 -1.600083 19.01050 14.64915 6.22541 -0.046773 -0.195609 -0.123564 18.70250 8.45531 6.18064 0.170642 -0.181787 -0.794809 16.71021 6.46189 5.13098 -0.469415 0.333201 -0.351832 16.60040 7.35766 8.10690 -1.090332 0.028661 -1.341565 8.87052 10.35440 3.12874 -0.204938 -0.079632 0.088929 9.53471 10.25812 5.74936 -0.045930 -0.165105 -0.187268 6.23321 11.21394 2.63619 -0.212844 0.061821 -0.205269 4.42801 11.85400 4.45819 -0.435135 0.114603 0.120217 17.39811 11.84334 5.16371 3.608784 2.324732 -0.575507 18.67996 10.06793 6.55840 0.859230 0.906914 -0.027946 18.75563 14.35466 4.59562 0.457373 0.595448 -0.119415 20.34474 15.62356 6.41195 -0.174066 0.906835 0.541753 11.91354 9.24155 6.25203 0.592831 0.964859 -2.706380 10.78108 9.11107 8.96518 -0.283199 0.690855 0.231689 12.10101 11.46620 3.84288 9.576459 6.277979 -6.103334 17.28186 7.46677 6.44410 0.340391 0.411565 0.927356 17.68086 7.74022 9.32460 1.818866 -0.822079 1.135559 17.73098 5.20926 4.52912 -0.137304 -0.027208 0.200606 6.55141 9.91228 6.11927 -0.089102 0.008419 0.025168 7.14684 11.49823 5.59829 -0.057046 -0.096748 -0.069037 8.12562 10.81040 2.67720 0.115928 -0.017983 0.031343 8.30015 7.40936 5.50798 -0.028831 0.003317 0.076521 9.40870 7.48891 4.12915 0.005766 0.052822 -0.044232 7.65759 7.54136 3.85548 -0.047408 -0.086124 -0.081247 3.75559 9.18911 3.01580 -0.004028 -0.042948 -0.008489 4.08399 8.71560 4.70202 0.009752 0.014656 -0.030020 5.21657 8.25276 3.41662 -0.016295 0.004782 -0.017895 5.65860 11.64505 1.97564 0.175513 -0.099776 0.162802 3.57697 11.59422 4.85348 0.202580 0.068492 -0.098991 11.53329 11.08250 4.35018 -6.953601 -7.867912 5.144101 11.26661 11.88779 6.67648 0.183192 -0.752147 -0.235123 14.54999 9.03711 6.12868 -1.733917 -0.305514 -2.054301 13.68910 8.16157 3.75276 -1.178749 -0.087488 0.489234 10.64604 7.23654 7.12659 0.156939 0.186628 0.465965 12.86301 7.68678 8.20982 -0.519572 0.381876 -0.285010 9.84439 9.48086 8.77925 0.092108 -0.116077 0.071033 11.26870 9.76121 9.59379 -0.009462 -0.328779 -0.260036 13.96209 11.20474 4.57578 -1.821513 -1.511625 -0.337918 10.78745 11.96176 4.62425 -0.764701 1.481623 -0.988900 19.07081 12.89385 7.94712 1.879664 0.702267 -0.209754 20.81423 12.83379 6.89700 0.098082 0.608447 0.151922 17.79016 12.46822 4.34503 -1.291506 -1.922633 3.112343 17.35885 12.21497 9.59124 0.472665 -0.622337 -3.614117 18.48367 10.15039 8.26204 -1.699138 2.210100 0.512668 16.25984 12.09910 7.37850 2.520532 -0.945975 2.985549 17.40171 16.55868 6.48359 0.231327 -0.351854 0.051986 17.48229 15.68074 8.02494 0.060196 -0.085388 -0.092752 16.45349 15.08817 6.70263 0.410685 -0.257137 -0.045671 18.93234 15.10078 3.98173 -0.120431 -0.360174 0.324469 20.30208 16.20851 7.20592 0.132563 -0.324641 -0.664044 18.98303 8.36796 4.68481 -0.010962 -0.097853 0.470091 19.87041 8.03724 7.00412 -0.010581 -0.351226 -0.065929 15.44206 5.82198 5.60789 0.149507 0.021691 0.042927 16.43949 7.33847 3.94094 0.061044 -0.131037 0.129627 15.53570 8.37829 8.38715 0.017133 -0.156044 -0.364108 16.02230 5.97353 8.22177 0.209607 0.136246 0.038293 17.79178 8.70957 9.59178 -0.011694 0.375916 0.158018 18.50669 7.17428 9.60447 -0.700449 0.510784 -0.303659 18.46489 5.43730 3.87127 0.194875 0.042739 -0.149856 18.00677 4.44133 5.13375 0.056157 -0.104076 0.014204 ----------------------------------------------------------------------------------- total drift: 0.007620 -0.009602 -0.002154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -358.7360905151 eV energy without entropy= -358.7594895286 energy(sigma->0) = -358.74389019 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.506 0.013 2.192 2 0.672 1.507 0.017 2.197 3 0.672 1.504 0.017 2.193 4 0.689 1.520 0.015 2.224 5 0.691 1.135 0.005 1.830 6 0.668 1.472 0.016 2.156 7 0.672 0.972 0.337 1.981 8 0.674 0.970 0.326 1.970 9 0.667 0.915 0.311 1.892 10 0.693 0.783 0.105 1.582 11 0.678 0.969 0.236 1.884 12 0.683 0.861 0.288 1.831 13 0.665 0.910 0.299 1.874 14 0.670 0.942 0.263 1.874 15 0.678 0.977 0.237 1.892 16 0.680 0.983 0.239 1.902 17 1.245 2.946 0.010 4.201 18 1.248 2.960 0.006 4.215 19 1.242 2.949 0.010 4.201 20 1.245 2.945 0.010 4.200 21 1.268 2.775 0.006 4.049 22 1.244 2.940 0.004 4.189 23 1.246 2.936 0.010 4.192 24 1.249 2.931 0.011 4.190 25 0.985 2.149 0.007 3.140 26 0.967 2.226 0.014 3.207 27 1.130 1.879 0.021 3.030 28 0.975 2.173 0.006 3.153 29 0.965 2.248 0.013 3.226 30 0.965 2.237 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.157 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 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 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.233 0.012 0.001 0.245 43 0.144 0.001 0.000 0.144 44 0.118 0.000 0.000 0.118 45 0.134 0.001 0.000 0.135 46 0.149 0.001 0.000 0.150 47 0.145 0.001 0.000 0.146 48 0.159 0.004 0.000 0.163 49 0.157 0.004 0.000 0.162 50 0.093 0.000 0.000 0.094 51 0.132 0.001 0.000 0.133 52 0.135 0.003 0.000 0.138 53 0.157 0.002 0.000 0.159 54 0.125 0.003 0.000 0.129 55 0.128 0.001 0.000 0.129 56 0.098 0.000 0.000 0.099 57 0.106 0.000 0.000 0.107 58 0.158 0.002 0.000 0.161 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.150 0.005 0.000 0.156 62 0.150 0.005 0.000 0.156 63 0.148 0.001 0.000 0.149 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.151 66 0.150 0.001 0.000 0.151 67 0.150 0.001 0.000 0.151 68 0.150 0.001 0.000 0.151 69 0.160 0.004 0.000 0.164 70 0.155 0.004 0.000 0.159 71 0.162 0.004 0.000 0.167 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.07 54.33 2.87 90.27 total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 675.292 User time (sec): 609.096 System time (sec): 66.196 Elapsed time (sec): 676.619 Maximum memory used (kb): 1293080. Average memory used (kb): N/A Minor page faults: 358090 Major page faults: 0 Voluntary context switches: 12195