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 10:59:31 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 0.226 0.525 0.346- 31 1.10 32 1.10 8 1.83 7 1.86 2 0.280 0.394 0.299- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.150 0.453 0.247- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.657 0.647 0.467- 53 1.10 52 1.11 13 1.92 12 1.98 5 0.571 0.579 0.533- 55 1.05 57 1.07 56 1.13 12 1.84 6 0.586 0.775 0.464- 59 1.10 60 1.11 58 1.11 13 1.94 7 0.278 0.487 0.304- 18 1.65 17 1.65 1 1.86 2 1.86 8 0.180 0.534 0.266- 20 1.66 19 1.67 1 1.83 3 1.87 9 0.364 0.532 0.379- 43 1.49 42 1.51 18 1.65 25 1.75 10 0.442 0.467 0.335- 44 1.48 45 1.60 25 1.73 27 1.78 11 0.384 0.415 0.502- 46 1.47 47 1.48 26 1.71 25 1.78 12 0.611 0.578 0.440- 21 1.65 22 1.66 5 1.84 4 1.98 13 0.639 0.732 0.420- 24 1.68 23 1.68 4 1.92 6 1.94 14 0.628 0.423 0.416- 64 1.48 63 1.50 22 1.63 28 1.76 15 0.559 0.324 0.346- 65 1.50 66 1.50 30 1.73 28 1.79 16 0.555 0.368 0.540- 67 1.49 68 1.50 29 1.75 28 1.76 17 0.293 0.517 0.205- 33 0.98 7 1.65 18 0.310 0.514 0.386- 9 1.65 7 1.65 19 0.205 0.561 0.173- 40 0.98 8 1.67 20 0.145 0.594 0.295- 41 0.97 8 1.66 21 0.582 0.593 0.349- 54 0.98 12 1.65 22 0.633 0.502 0.443- 14 1.63 12 1.66 23 0.630 0.720 0.310- 61 0.96 13 1.68 24 0.680 0.789 0.429- 62 0.95 13 1.68 25 0.395 0.461 0.403- 10 1.73 9 1.75 11 1.78 26 0.358 0.457 0.588- 48 1.01 49 1.02 11 1.71 27 0.439 0.551 0.297- 50 0.94 51 1.17 10 1.78 28 0.579 0.377 0.434- 16 1.76 14 1.76 15 1.79 29 0.592 0.386 0.628- 70 1.01 69 1.01 16 1.75 30 0.592 0.261 0.306- 72 1.02 71 1.02 15 1.73 31 0.216 0.496 0.405- 1 1.10 32 0.236 0.574 0.369- 1 1.10 33 0.269 0.541 0.175- 17 0.98 34 0.274 0.371 0.365- 2 1.10 35 0.312 0.375 0.272- 2 1.10 36 0.253 0.376 0.254- 2 1.10 37 0.123 0.460 0.198- 3 1.10 38 0.134 0.437 0.310- 3 1.10 39 0.172 0.413 0.225- 3 1.10 40 0.187 0.583 0.128- 19 0.98 41 0.117 0.579 0.321- 20 0.97 42 0.370 0.553 0.283- 9 1.51 43 0.374 0.589 0.439- 9 1.49 44 0.483 0.461 0.389- 10 1.48 45 0.445 0.408 0.263- 10 1.60 46 0.353 0.361 0.480- 11 1.47 47 0.425 0.387 0.542- 11 1.48 48 0.327 0.474 0.583- 26 1.01 49 0.374 0.486 0.634- 26 1.02 50 0.461 0.580 0.316- 27 0.94 51 0.411 0.591 0.302- 27 1.17 52 0.652 0.652 0.540- 4 1.11 53 0.694 0.650 0.470- 4 1.10 54 0.593 0.623 0.302- 21 0.98 55 0.583 0.608 0.587- 5 1.05 56 0.560 0.530 0.564- 5 1.13 57 0.539 0.593 0.508- 5 1.07 58 0.583 0.825 0.435- 6 1.11 59 0.585 0.783 0.537- 6 1.10 60 0.553 0.751 0.448- 6 1.11 61 0.633 0.755 0.267- 23 0.96 62 0.680 0.814 0.483- 24 0.95 63 0.635 0.415 0.317- 14 1.50 64 0.665 0.395 0.468- 14 1.48 65 0.517 0.291 0.378- 15 1.50 66 0.550 0.367 0.265- 15 1.50 67 0.519 0.418 0.557- 16 1.49 68 0.537 0.299 0.551- 16 1.50 69 0.595 0.434 0.644- 29 1.01 70 0.619 0.359 0.642- 29 1.01 71 0.617 0.272 0.261- 30 1.02 72 0.601 0.221 0.344- 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) 0.225802920 0.524603250 0.345537510 0.279781690 0.393756470 0.298947340 0.149699740 0.453489220 0.247359050 0.657049690 0.646651430 0.467030220 0.570938790 0.579057170 0.533140990 0.585728820 0.774703700 0.464480040 0.278375190 0.486907150 0.303829120 0.180156440 0.533849340 0.265511010 0.363602010 0.532215020 0.378782230 0.441757970 0.466610000 0.335215240 0.383667620 0.415166790 0.501965010 0.611332800 0.577952440 0.440460520 0.639100910 0.731667890 0.419766200 0.627931210 0.423273040 0.415581720 0.558553870 0.324415790 0.345899010 0.554796260 0.368219300 0.540154710 0.293130550 0.516721350 0.205289910 0.310173820 0.514194210 0.385811070 0.205453930 0.561192880 0.172990230 0.144925720 0.594027120 0.294896250 0.582332800 0.593308350 0.349129650 0.633129480 0.501822200 0.442712200 0.630058000 0.719878520 0.310442680 0.679508250 0.789292320 0.428741870 0.394950190 0.460662430 0.402652600 0.358347180 0.456683970 0.587925540 0.438881140 0.550530130 0.296805630 0.578999170 0.376697800 0.433989410 0.591560580 0.385680980 0.627545400 0.592451860 0.261193410 0.306208320 0.216053250 0.496105930 0.405128130 0.236412960 0.574319450 0.369243190 0.269121640 0.540662920 0.174917760 0.274477250 0.370606540 0.364715690 0.311634330 0.374940930 0.272268970 0.253244710 0.376414880 0.253638980 0.123192710 0.459762010 0.197561120 0.134285120 0.436770050 0.310246080 0.171864700 0.413048360 0.224568260 0.186651280 0.582827550 0.128482660 0.116945560 0.579284110 0.320990400 0.370343530 0.553058990 0.283186030 0.373967880 0.589399100 0.438828340 0.482701310 0.461371610 0.389222140 0.445193790 0.407911260 0.263350340 0.352697270 0.361021500 0.479607010 0.424808680 0.387130040 0.541700000 0.326634290 0.473866370 0.582680710 0.373968310 0.486294700 0.633651070 0.461272750 0.580400100 0.316139380 0.410640140 0.590792490 0.302013840 0.652297280 0.652336820 0.540120680 0.693781980 0.649786360 0.470467540 0.593193810 0.623241780 0.302198400 0.582834890 0.607979480 0.586680230 0.559898160 0.530062400 0.563827590 0.539000200 0.593238140 0.508207080 0.583190180 0.825289880 0.434812610 0.585418790 0.782939580 0.536911640 0.553233670 0.751409440 0.448375610 0.632708650 0.755395930 0.267478450 0.680304430 0.814041290 0.482568000 0.634781070 0.415424060 0.317216750 0.664974000 0.394873800 0.468034870 0.516736450 0.291196820 0.377560350 0.549552260 0.366676500 0.265410040 0.518705710 0.417620790 0.556876780 0.536659770 0.298662540 0.550730730 0.595191130 0.434454010 0.643981170 0.619135670 0.359076340 0.642315320 0.616595320 0.271753620 0.260611730 0.601194450 0.221430760 0.344481650 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) 0.22580292 0.52460325 0.34553751 0.27978169 0.39375647 0.29894734 0.14969974 0.45348922 0.24735905 0.65704969 0.64665143 0.46703022 0.57093879 0.57905717 0.53314099 0.58572882 0.77470370 0.46448004 0.27837519 0.48690715 0.30382912 0.18015644 0.53384934 0.26551101 0.36360201 0.53221502 0.37878223 0.44175797 0.46661000 0.33521524 0.38366762 0.41516679 0.50196501 0.61133280 0.57795244 0.44046052 0.63910091 0.73166789 0.41976620 0.62793121 0.42327304 0.41558172 0.55855387 0.32441579 0.34589901 0.55479626 0.36821930 0.54015471 0.29313055 0.51672135 0.20528991 0.31017382 0.51419421 0.38581107 0.20545393 0.56119288 0.17299023 0.14492572 0.59402712 0.29489625 0.58233280 0.59330835 0.34912965 0.63312948 0.50182220 0.44271220 0.63005800 0.71987852 0.31044268 0.67950825 0.78929232 0.42874187 0.39495019 0.46066243 0.40265260 0.35834718 0.45668397 0.58792554 0.43888114 0.55053013 0.29680563 0.57899917 0.37669780 0.43398941 0.59156058 0.38568098 0.62754540 0.59245186 0.26119341 0.30620832 0.21605325 0.49610593 0.40512813 0.23641296 0.57431945 0.36924319 0.26912164 0.54066292 0.17491776 0.27447725 0.37060654 0.36471569 0.31163433 0.37494093 0.27226897 0.25324471 0.37641488 0.25363898 0.12319271 0.45976201 0.19756112 0.13428512 0.43677005 0.31024608 0.17186470 0.41304836 0.22456826 0.18665128 0.58282755 0.12848266 0.11694556 0.57928411 0.32099040 0.37034353 0.55305899 0.28318603 0.37396788 0.58939910 0.43882834 0.48270131 0.46137161 0.38922214 0.44519379 0.40791126 0.26335034 0.35269727 0.36102150 0.47960701 0.42480868 0.38713004 0.54170000 0.32663429 0.47386637 0.58268071 0.37396831 0.48629470 0.63365107 0.46127275 0.58040010 0.31613938 0.41064014 0.59079249 0.30201384 0.65229728 0.65233682 0.54012068 0.69378198 0.64978636 0.47046754 0.59319381 0.62324178 0.30219840 0.58283489 0.60797948 0.58668023 0.55989816 0.53006240 0.56382759 0.53900020 0.59323814 0.50820708 0.58319018 0.82528988 0.43481261 0.58541879 0.78293958 0.53691164 0.55323367 0.75140944 0.44837561 0.63270865 0.75539593 0.26747845 0.68030443 0.81404129 0.48256800 0.63478107 0.41542406 0.31721675 0.66497400 0.39487380 0.46803487 0.51673645 0.29119682 0.37756035 0.54955226 0.36667650 0.26541004 0.51870571 0.41762079 0.55687678 0.53665977 0.29866254 0.55073073 0.59519113 0.43445401 0.64398117 0.61913567 0.35907634 0.64231532 0.61659532 0.27175362 0.26061173 0.60119445 0.22143076 0.34448165 position of ions in cartesian coordinates (Angst): 6.77408760 10.49206500 5.18306265 8.39345070 7.87512940 4.48421010 4.49099220 9.06978440 3.71038575 19.71149070 12.93302860 7.00545330 17.12816370 11.58114340 7.99711485 17.57186460 15.49407400 6.96720060 8.35125570 9.73814300 4.55743680 5.40469320 10.67698680 3.98266515 10.90806030 10.64430040 5.68173345 13.25273910 9.33220000 5.02822860 11.51002860 8.30333580 7.52947515 18.33998400 11.55904880 6.60690780 19.17302730 14.63335780 6.29649300 18.83793630 8.46546080 6.23372580 16.75661610 6.48831580 5.18848515 16.64388780 7.36438600 8.10232065 8.79391650 10.33442700 3.07934865 9.30521460 10.28388420 5.78716605 6.16361790 11.22385760 2.59485345 4.34777160 11.88054240 4.42344375 17.46998400 11.86616700 5.23694475 18.99388440 10.03644400 6.64068300 18.90174000 14.39757040 4.65664020 20.38524750 15.78584640 6.43112805 11.84850570 9.21324860 6.03978900 10.75041540 9.13367940 8.81888310 13.16643420 11.01060260 4.45208445 17.36997510 7.53395600 6.50984115 17.74681740 7.71361960 9.41318100 17.77355580 5.22386820 4.59312480 6.48159750 9.92211860 6.07692195 7.09238880 11.48638900 5.53864785 8.07364920 10.81325840 2.62376640 8.23431750 7.41213080 5.47073535 9.34902990 7.49881860 4.08403455 7.59734130 7.52829760 3.80458470 3.69578130 9.19524020 2.96341680 4.02855360 8.73540100 4.65369120 5.15594100 8.26096720 3.36852390 5.59953840 11.65655100 1.92723990 3.50836680 11.58568220 4.81485600 11.11030590 11.06117980 4.24779045 11.21903640 11.78798200 6.58242510 14.48103930 9.22743220 5.83833210 13.35581370 8.15822520 3.95025510 10.58091810 7.22043000 7.19410515 12.74426040 7.74260080 8.12550000 9.79902870 9.47732740 8.74021065 11.21904930 9.72589400 9.50476605 13.83818250 11.60800200 4.74209070 12.31920420 11.81584980 4.53020760 19.56891840 13.04673640 8.10181020 20.81345940 12.99572720 7.05701310 17.79581430 12.46483560 4.53297600 17.48504670 12.15958960 8.80020345 16.79694480 10.60124800 8.45741385 16.17000600 11.86476280 7.62310620 17.49570540 16.50579760 6.52218915 17.56256370 15.65879160 8.05367460 16.59701010 15.02818880 6.72563415 18.98125950 15.10791860 4.01217675 20.40913290 16.28082580 7.23852000 19.04343210 8.30848120 4.75825125 19.94922000 7.89747600 7.02052305 15.50209350 5.82393640 5.66340525 16.48656780 7.33353000 3.98115060 15.56117130 8.35241580 8.35315170 16.09979310 5.97325080 8.26096095 17.85573390 8.68908020 9.65971755 18.57407010 7.18152680 9.63472980 18.49785960 5.43507240 3.90917595 18.03583350 4.42861520 5.16722475 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 2382 Maximum index for augmentation-charges 1420 (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) : 0.1448423E+04 (-0.4420390E+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 = 15154.68178306 -Hartree energ DENC = -20673.93909313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06196362 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03808547 eigenvalues EBANDS = -1102.19354958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.42297068 eV energy without entropy = 1448.46105616 energy(sigma->0) = 1448.43566584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217065E+04 (-0.1140583E+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 = 15154.68178306 -Hartree energ DENC = -20673.93909313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06196362 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01335506 eigenvalues EBANDS = -2319.31010932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.35785147 eV energy without entropy = 231.34449641 energy(sigma->0) = 231.35339978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5929384E+03 (-0.5892601E+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 = 15154.68178306 -Hartree energ DENC = -20673.93909313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06196362 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01536993 eigenvalues EBANDS = -2912.25053334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.58055768 eV energy without entropy = -361.59592760 energy(sigma->0) = -361.58568099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6824889E+02 (-0.6795616E+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 = 15154.68178306 -Hartree energ DENC = -20673.93909313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06196362 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01197391 eigenvalues EBANDS = -2980.49603110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.82945146 eV energy without entropy = -429.84142537 energy(sigma->0) = -429.83344276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1548798E+01 (-0.1546081E+01) number of electron 184.0000055 magnetization augmentation part 8.2938682 magnetization Broyden mixing: rms(total) = 0.42543E+01 rms(broyden)= 0.42518E+01 rms(prec ) = 0.44153E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -20673.93909313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06196362 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01197765 eigenvalues EBANDS = -2982.04483294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.37824955 eV energy without entropy = -431.39022720 energy(sigma->0) = -431.38224210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596225E+02 (-0.1508152E+02) number of electron 184.0000055 magnetization augmentation part 6.3663604 magnetization Broyden mixing: rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1368 1.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21101.53810056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.32003220 PAW double counting = 10059.50007833 -9913.95373219 entropy T*S EENTRO = 0.04952750 eigenvalues EBANDS = -2528.71729339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.41599946 eV energy without entropy = -385.46552696 energy(sigma->0) = -385.43250863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3406924E+01 (-0.1209749E+01) number of electron 184.0000056 magnetization augmentation part 6.0924811 magnetization Broyden mixing: rms(total) = 0.10389E+01 rms(broyden)= 0.10387E+01 rms(prec ) = 0.10645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.2765 1.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21238.49196120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.17268435 PAW double counting = 14836.42966943 -14691.53072935 entropy T*S EENTRO = 0.05195939 eigenvalues EBANDS = -2395.56418689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.00907562 eV energy without entropy = -382.06103500 energy(sigma->0) = -382.02639541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1426846E+01 (-0.1949735E+00) number of electron 184.0000056 magnetization augmentation part 6.1757299 magnetization Broyden mixing: rms(total) = 0.43488E+00 rms(broyden)= 0.43479E+00 rms(prec ) = 0.45371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 2.2427 1.0704 1.0704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21314.08260919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.18593671 PAW double counting = 17016.59105221 -16871.91187108 entropy T*S EENTRO = 0.03503387 eigenvalues EBANDS = -2322.32326067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58222950 eV energy without entropy = -380.61726337 energy(sigma->0) = -380.59390746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5458440E+00 (-0.1100048E+00) number of electron 184.0000057 magnetization augmentation part 6.1522091 magnetization Broyden mixing: rms(total) = 0.13332E+00 rms(broyden)= 0.13309E+00 rms(prec ) = 0.15396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 2.2939 1.0503 1.0503 0.8292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21395.50778006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.23925511 PAW double counting = 18614.94721062 -18470.55469900 entropy T*S EENTRO = 0.03546812 eigenvalues EBANDS = -2244.11932892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.03638547 eV energy without entropy = -380.07185359 energy(sigma->0) = -380.04820818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7062831E-01 (-0.4779217E-01) number of electron 184.0000057 magnetization augmentation part 6.1440811 magnetization Broyden mixing: rms(total) = 0.10286E+00 rms(broyden)= 0.10267E+00 rms(prec ) = 0.11908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1832 2.2784 1.1856 0.9512 0.9512 0.5496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21414.38541222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.76502883 PAW double counting = 18704.24528707 -18559.83547636 entropy T*S EENTRO = 0.05078272 eigenvalues EBANDS = -2225.72945585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.96575716 eV energy without entropy = -380.01653988 energy(sigma->0) = -379.98268473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3506692E-01 (-0.9144376E-02) number of electron 184.0000056 magnetization augmentation part 6.1368915 magnetization Broyden mixing: rms(total) = 0.73339E-01 rms(broyden)= 0.73155E-01 rms(prec ) = 0.89088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 2.2267 1.4726 1.0295 1.0295 0.5884 0.5884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21424.76261742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98342806 PAW double counting = 18709.88910117 -18565.44670714 entropy T*S EENTRO = 0.05229303 eigenvalues EBANDS = -2215.56967658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.93069024 eV energy without entropy = -379.98298327 energy(sigma->0) = -379.94812125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1850448E-01 (-0.6807725E-02) number of electron 184.0000057 magnetization augmentation part 6.1365244 magnetization Broyden mixing: rms(total) = 0.59890E-01 rms(broyden)= 0.59652E-01 rms(prec ) = 0.74394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 2.0672 1.9142 1.1833 1.1833 0.9578 0.4927 0.4927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21436.92223660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18701086 PAW double counting = 18701.53591738 -18557.05071471 entropy T*S EENTRO = 0.05030846 eigenvalues EBANDS = -2203.63595980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.91218576 eV energy without entropy = -379.96249422 energy(sigma->0) = -379.92895524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1254705E-01 (-0.5083579E-02) number of electron 184.0000056 magnetization augmentation part 6.1372552 magnetization Broyden mixing: rms(total) = 0.66142E-01 rms(broyden)= 0.65826E-01 rms(prec ) = 0.77628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 2.5107 2.5107 1.0885 1.0885 0.7846 0.7846 0.4618 0.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21454.14176010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45849347 PAW double counting = 18690.91762554 -18546.38410044 entropy T*S EENTRO = 0.05428846 eigenvalues EBANDS = -2186.72767428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.89963870 eV energy without entropy = -379.95392717 energy(sigma->0) = -379.91773486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1446681E-01 (-0.2607266E-02) number of electron 184.0000056 magnetization augmentation part 6.1346008 magnetization Broyden mixing: rms(total) = 0.22253E-01 rms(broyden)= 0.21893E-01 rms(prec ) = 0.32035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1818 2.5865 2.5865 1.1018 1.1018 1.0044 0.6822 0.6285 0.4724 0.4724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21469.65428039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70885176 PAW double counting = 18673.96424881 -18529.39497701 entropy T*S EENTRO = 0.04973405 eigenvalues EBANDS = -2171.48223776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.88517189 eV energy without entropy = -379.93490594 energy(sigma->0) = -379.90174991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4388422E-02 (-0.7708756E-03) number of electron 184.0000057 magnetization augmentation part 6.1322333 magnetization Broyden mixing: rms(total) = 0.19807E-01 rms(broyden)= 0.19768E-01 rms(prec ) = 0.27590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2347 3.1574 2.5429 1.2142 1.2142 0.9585 0.9585 0.9155 0.4901 0.4901 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21478.00056355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82081905 PAW double counting = 18668.39837572 -18523.82466090 entropy T*S EENTRO = 0.05072210 eigenvalues EBANDS = -2163.25774138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.88956031 eV energy without entropy = -379.94028241 energy(sigma->0) = -379.90646768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7280864E-02 (-0.5332353E-03) number of electron 184.0000056 magnetization augmentation part 6.1311364 magnetization Broyden mixing: rms(total) = 0.16041E-01 rms(broyden)= 0.15982E-01 rms(prec ) = 0.21069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 3.6190 2.4860 1.4705 1.4705 0.9103 0.9103 0.9775 0.9775 0.4850 0.4850 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21489.81641415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93461563 PAW double counting = 18643.28952212 -18498.70075996 entropy T*S EENTRO = 0.04965696 eigenvalues EBANDS = -2151.57695042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.89684118 eV energy without entropy = -379.94649813 energy(sigma->0) = -379.91339350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1169628E-01 (-0.4425791E-03) number of electron 184.0000057 magnetization augmentation part 6.1309734 magnetization Broyden mixing: rms(total) = 0.18255E-01 rms(broyden)= 0.18184E-01 rms(prec ) = 0.21468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 4.3914 2.4528 2.2185 1.1380 1.1380 1.0287 1.0287 0.7946 0.7946 0.4834 0.4834 0.3764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21498.99317154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00090913 PAW double counting = 18632.48314957 -18487.89157532 entropy T*S EENTRO = 0.05135971 eigenvalues EBANDS = -2142.48269765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.90853746 eV energy without entropy = -379.95989716 energy(sigma->0) = -379.92565736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7455707E-02 (-0.2922667E-03) number of electron 184.0000057 magnetization augmentation part 6.1311135 magnetization Broyden mixing: rms(total) = 0.87583E-02 rms(broyden)= 0.86799E-02 rms(prec ) = 0.10461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 4.9188 2.4171 2.4171 1.2071 1.2071 0.9618 0.8941 0.8941 0.7635 0.7635 0.4816 0.4816 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21504.47010555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03035259 PAW double counting = 18626.64687306 -18482.05381671 entropy T*S EENTRO = 0.04977046 eigenvalues EBANDS = -2137.04255567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.91599316 eV energy without entropy = -379.96576362 energy(sigma->0) = -379.93258332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6042273E-02 (-0.6627496E-04) number of electron 184.0000056 magnetization augmentation part 6.1310096 magnetization Broyden mixing: rms(total) = 0.45686E-02 rms(broyden)= 0.45439E-02 rms(prec ) = 0.58333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 5.4419 2.5180 2.5180 1.3179 1.3179 1.0415 0.9602 0.9602 0.7541 0.7541 0.7148 0.4820 0.4820 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21506.83059198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03666603 PAW double counting = 18629.06122903 -18484.46803787 entropy T*S EENTRO = 0.05012513 eigenvalues EBANDS = -2134.69491443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.92203544 eV energy without entropy = -379.97216057 energy(sigma->0) = -379.93874381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5775238E-02 (-0.2817860E-04) number of electron 184.0000057 magnetization augmentation part 6.1307925 magnetization Broyden mixing: rms(total) = 0.30954E-02 rms(broyden)= 0.30911E-02 rms(prec ) = 0.40417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5247 6.4607 3.0667 2.3847 2.0114 1.2649 1.2649 1.0291 1.0291 0.8267 0.8267 0.6831 0.6831 0.4815 0.4815 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21508.36200598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03631518 PAW double counting = 18634.24393470 -18489.65086867 entropy T*S EENTRO = 0.05001885 eigenvalues EBANDS = -2133.16869341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.92781067 eV energy without entropy = -379.97782953 energy(sigma->0) = -379.94448363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6963782E-02 (-0.4529566E-04) number of electron 184.0000057 magnetization augmentation part 6.1306559 magnetization Broyden mixing: rms(total) = 0.28368E-02 rms(broyden)= 0.28291E-02 rms(prec ) = 0.34041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5468 7.0177 3.2545 2.2983 2.2983 1.2166 1.2166 1.0672 1.0672 0.9070 0.8303 0.8303 0.7024 0.7024 0.4814 0.4814 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21509.66836344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02595060 PAW double counting = 18640.09975874 -18495.50604136 entropy T*S EENTRO = 0.05020373 eigenvalues EBANDS = -2131.85977138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.93477446 eV energy without entropy = -379.98497819 energy(sigma->0) = -379.95150903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2133935E-02 (-0.1083272E-04) number of electron 184.0000057 magnetization augmentation part 6.1306582 magnetization Broyden mixing: rms(total) = 0.16376E-02 rms(broyden)= 0.16265E-02 rms(prec ) = 0.20201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5808 7.3936 3.6235 2.2365 2.2365 1.4561 1.4561 1.0330 1.0330 1.0377 1.0377 0.8044 0.8044 0.6911 0.6911 0.4814 0.4814 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21509.98769325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02246176 PAW double counting = 18640.12115852 -18495.52678262 entropy T*S EENTRO = 0.04997872 eigenvalues EBANDS = -2131.53952018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.93690839 eV energy without entropy = -379.98688712 energy(sigma->0) = -379.95356797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.2265233E-02 (-0.1174526E-04) number of electron 184.0000057 magnetization augmentation part 6.1306905 magnetization Broyden mixing: rms(total) = 0.92774E-03 rms(broyden)= 0.92464E-03 rms(prec ) = 0.11811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6087 7.5746 4.0263 2.4118 2.4118 1.7678 1.2098 1.2098 1.0225 1.0225 0.9562 0.9562 0.8115 0.8115 0.7125 0.7125 0.4814 0.4814 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21510.15713139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01708636 PAW double counting = 18639.71412145 -18495.11986302 entropy T*S EENTRO = 0.05007553 eigenvalues EBANDS = -2131.36695121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.93917363 eV energy without entropy = -379.98924916 energy(sigma->0) = -379.95586547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9934943E-03 (-0.3911644E-05) number of electron 184.0000057 magnetization augmentation part 6.1306648 magnetization Broyden mixing: rms(total) = 0.57803E-03 rms(broyden)= 0.57669E-03 rms(prec ) = 0.73729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6749 7.9883 4.7748 2.5745 2.5745 1.5916 1.5916 1.1588 1.1588 1.0735 1.0735 1.0080 0.7974 0.7974 0.8770 0.7223 0.7223 0.4814 0.4814 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21510.25515184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01645870 PAW double counting = 18640.17975827 -18495.58550791 entropy T*S EENTRO = 0.05002303 eigenvalues EBANDS = -2131.26923601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94016712 eV energy without entropy = -379.99019015 energy(sigma->0) = -379.95684146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6575795E-03 (-0.3066768E-05) number of electron 184.0000057 magnetization augmentation part 6.1306397 magnetization Broyden mixing: rms(total) = 0.47404E-03 rms(broyden)= 0.47265E-03 rms(prec ) = 0.56575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6896 8.2809 5.1137 2.7992 2.4831 1.7392 1.7392 1.0348 1.0348 1.1409 1.1409 1.0009 0.9617 0.9617 0.7952 0.7952 0.7152 0.7152 0.4814 0.4814 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21510.31510725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01517882 PAW double counting = 18640.09483472 -18495.50066943 entropy T*S EENTRO = 0.05004941 eigenvalues EBANDS = -2131.20859961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94082470 eV energy without entropy = -379.99087411 energy(sigma->0) = -379.95750783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1971253E-03 (-0.4792852E-06) number of electron 184.0000057 magnetization augmentation part 6.1306155 magnetization Broyden mixing: rms(total) = 0.30336E-03 rms(broyden)= 0.30251E-03 rms(prec ) = 0.36345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7195 8.4603 5.4157 2.9235 2.5661 1.8820 1.6920 1.2234 1.2234 1.2405 1.2405 1.0214 1.0214 0.8030 0.8030 0.9297 0.8807 0.7217 0.7217 0.4814 0.4814 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21510.35763678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01582196 PAW double counting = 18639.92254886 -18495.32841437 entropy T*S EENTRO = 0.05003103 eigenvalues EBANDS = -2131.16686117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94102182 eV energy without entropy = -379.99105285 energy(sigma->0) = -379.95769883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1422455E-03 (-0.5536089E-06) number of electron 184.0000057 magnetization augmentation part 6.1306172 magnetization Broyden mixing: rms(total) = 0.16605E-03 rms(broyden)= 0.16559E-03 rms(prec ) = 0.20812E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7432 8.5258 5.7341 3.2985 2.4237 2.0722 2.0722 1.1150 1.1150 1.2763 1.2763 1.0887 1.0887 1.1058 0.8861 0.8861 0.8039 0.8039 0.7198 0.7198 0.4814 0.4814 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21510.36923061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01543646 PAW double counting = 18639.42890916 -18494.83474689 entropy T*S EENTRO = 0.05003018 eigenvalues EBANDS = -2131.15505103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94116407 eV energy without entropy = -379.99119425 energy(sigma->0) = -379.95784080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7394711E-04 (-0.2576116E-06) number of electron 184.0000057 magnetization augmentation part 6.1306265 magnetization Broyden mixing: rms(total) = 0.19867E-03 rms(broyden)= 0.19857E-03 rms(prec ) = 0.21964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7557 8.6460 5.9653 3.6489 2.4862 2.4862 1.6247 1.6247 1.1760 1.1760 1.1530 1.1530 1.0603 1.0603 0.9256 0.9021 0.9021 0.8043 0.8043 0.7218 0.7218 0.4814 0.4814 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21510.38516023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01558242 PAW double counting = 18639.39495507 -18494.80076635 entropy T*S EENTRO = 0.05003073 eigenvalues EBANDS = -2131.13936831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94123802 eV energy without entropy = -379.99126875 energy(sigma->0) = -379.95791493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2763437E-04 (-0.1220116E-06) number of electron 184.0000057 magnetization augmentation part 6.1306242 magnetization Broyden mixing: rms(total) = 0.18513E-03 rms(broyden)= 0.18486E-03 rms(prec ) = 0.20691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7672 8.6571 6.2729 3.8770 2.5537 2.5537 1.7409 1.7409 1.2602 1.2602 1.0481 1.0481 1.1340 1.1340 0.3767 0.4814 0.4814 1.0479 0.9375 0.9375 0.8012 0.8012 0.8290 0.7188 0.7188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21510.39343678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01564370 PAW double counting = 18639.43073947 -18494.83657559 entropy T*S EENTRO = 0.05002654 eigenvalues EBANDS = -2131.13115163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94126565 eV energy without entropy = -379.99129219 energy(sigma->0) = -379.95794116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1678466E-04 (-0.1179587E-06) number of electron 184.0000057 magnetization augmentation part 6.1306149 magnetization Broyden mixing: rms(total) = 0.95471E-04 rms(broyden)= 0.94745E-04 rms(prec ) = 0.10503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7732 8.7163 6.5282 4.0807 2.6224 2.6224 1.9184 1.6139 1.2113 1.2113 1.0978 1.0978 1.1852 1.1852 1.1136 1.0306 1.0306 0.8026 0.8026 0.8391 0.8391 0.7206 0.7206 0.4814 0.4814 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21510.39811736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01571663 PAW double counting = 18639.56215785 -18494.96801137 entropy T*S EENTRO = 0.05003719 eigenvalues EBANDS = -2131.12655403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94128244 eV energy without entropy = -379.99131963 energy(sigma->0) = -379.95796150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9725509E-05 (-0.4099367E-07) number of electron 184.0000057 magnetization augmentation part 6.1306149 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15154.68178306 -Hartree energ DENC = -21510.39875981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01560449 PAW double counting = 18639.58893840 -18494.99477220 entropy T*S EENTRO = 0.05003660 eigenvalues EBANDS = -2131.12582830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94129216 eV energy without entropy = -379.99132876 energy(sigma->0) = -379.95797103 -------------------------------------------------------------------------------------------------------- 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 -57.3400 2 -57.4495 3 -57.9084 4 -57.9130 5 -57.5021 6 -57.7842 7 -92.9612 8 -93.3287 9 -93.0650 10 -93.2456 11 -92.9023 12 -93.5696 13 -93.6559 14 -93.1163 15 -92.9199 16 -92.8846 17 -79.4466 18 -79.6022 19 -80.3971 20 -80.1734 21 -79.9931 22 -79.9024 23 -80.2496 24 -80.1998 25 -72.0967 26 -72.3239 27 -72.2199 28 -72.0009 29 -72.2144 30 -72.2992 31 -41.6252 32 -41.4809 33 -43.5244 34 -41.2095 35 -41.1832 36 -41.2859 37 -41.7340 38 -41.7584 39 -41.6939 40 -44.6638 41 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----------------------------------------------------------------------------------- 6.77409 10.49206 5.18306 -0.293111 -0.032409 -0.108672 8.39345 7.87513 4.48421 -0.079726 -0.093048 -0.042457 4.49099 9.06978 3.71039 -0.084666 0.007623 -0.003808 19.71149 12.93303 7.00545 -1.336102 0.822638 0.434882 17.12816 11.58114 7.99711 -0.689057 -2.115229 -0.078448 17.57186 15.49407 6.96720 0.080239 -0.104174 -0.083099 8.35126 9.73814 4.55744 -0.247251 -0.121928 0.126483 5.40469 10.67699 3.98267 -0.000429 -0.081113 0.068219 10.90806 10.64430 5.68173 -0.596756 -0.047947 -0.195661 13.25274 9.33220 5.02823 0.059936 -0.110985 -0.643480 11.51003 8.30334 7.52948 0.124756 0.175766 -0.306424 18.33998 11.55905 6.60691 1.272923 -0.093698 0.266317 19.17303 14.63336 6.29649 -0.739993 0.410127 -0.094736 18.83794 8.46546 6.23373 0.007260 -0.896117 -0.293956 16.75662 6.48832 5.18849 0.184103 0.419637 -0.079740 16.64389 7.36439 8.10232 0.586848 0.042924 0.562088 8.79392 10.33443 3.07935 0.041987 -0.056356 0.106840 9.30521 10.28388 5.78717 0.600335 -0.116332 0.413181 6.16362 11.22386 2.59485 -0.207172 0.166683 -0.293130 4.34777 11.88054 4.42344 -0.387343 0.016167 -0.002591 17.46998 11.86617 5.23694 0.219507 0.139805 -0.225883 18.99388 10.03644 6.64068 -0.306906 0.712113 -0.298744 18.90174 14.39757 4.65664 0.246449 -0.596639 0.376500 20.38525 15.78585 6.43113 -0.088938 -0.987252 -1.069256 11.84851 9.21325 6.03979 -0.261123 -0.064542 0.493219 10.75042 9.13368 8.81888 -0.175529 0.602025 0.371157 13.16643 11.01060 4.45208 -3.686451 0.909554 -0.896932 17.36998 7.53396 6.50984 -0.246628 -0.153125 -0.163704 17.74682 7.71362 9.41318 -0.699517 -0.071363 -0.500978 17.77356 5.22387 4.59312 0.005167 0.140216 0.018251 6.48160 9.92212 6.07692 -0.138268 -0.029842 0.031925 7.09239 11.48639 5.53865 -0.076082 0.017055 -0.033397 8.07365 10.81326 2.62377 -0.096972 0.067886 -0.033874 8.23432 7.41213 5.47074 -0.006661 0.038533 -0.039246 9.34903 7.49882 4.08403 -0.034403 0.090322 0.024781 7.59734 7.52830 3.80458 0.038461 -0.072446 0.024783 3.69578 9.19524 2.96342 -0.097643 -0.077686 -0.057187 4.02855 8.73540 4.65369 -0.030875 -0.015745 -0.040447 5.15594 8.26097 3.36852 0.000910 0.082718 -0.003526 5.59954 11.65655 1.92724 0.151598 -0.090927 0.136525 3.50837 11.58568 4.81486 0.054158 0.116756 -0.043649 11.11031 11.06118 4.24779 -1.416317 -0.329879 0.375171 11.21904 11.78798 6.58243 -0.091531 0.015692 0.130396 14.48104 9.22743 5.83833 0.355757 0.000351 0.062613 13.35581 8.15823 3.95026 -0.290296 1.240474 0.723309 10.58092 7.22043 7.19411 -0.274792 -0.350819 -0.214688 12.74426 7.74260 8.12550 0.313982 0.016908 -0.185061 9.79903 9.47733 8.74021 -0.249677 -0.124938 -0.194313 11.21905 9.72589 9.50477 0.291308 -0.183901 -0.213716 13.83818 11.60800 4.74209 4.146107 1.845935 1.263551 12.31920 11.81585 4.53021 2.624614 -3.409620 -0.819378 19.56892 13.04674 8.10181 -0.468554 0.056590 0.045720 20.81346 12.99573 7.05701 0.005051 -0.838863 -1.032335 17.79581 12.46484 4.53298 0.119414 -0.108708 0.368569 17.48505 12.15959 8.80020 0.166365 1.207244 1.231785 16.79694 10.60125 8.45741 0.927435 0.354161 -0.490363 16.17001 11.86476 7.62311 -0.927914 1.150965 -0.278491 17.49571 16.50580 6.52219 0.267613 -0.131519 -0.058838 17.56256 15.65879 8.05367 0.140889 -0.093556 0.151917 16.59701 15.02819 6.72563 0.369571 -0.286399 -0.035727 18.98126 15.10792 4.01218 0.062620 0.356835 -0.031088 20.40913 16.28083 7.23852 0.049427 0.689627 1.013167 19.04343 8.30848 4.75825 0.090970 0.035222 0.020341 19.94922 7.89748 7.02052 0.200567 -0.325913 0.036012 15.50209 5.82394 5.66341 0.113881 0.153959 0.150971 16.48657 7.33353 3.98115 0.033928 -0.029799 0.155356 15.56117 8.35242 8.35315 -0.115978 0.070723 -0.137933 16.09979 5.97325 8.26096 0.123458 0.140327 -0.107963 17.85573 8.68908 9.65972 0.099263 0.185048 0.161735 18.57407 7.18153 9.63473 0.274891 -0.201306 -0.025354 18.49786 5.43507 3.90918 -0.025933 0.003059 0.062169 18.03583 4.42862 5.16722 0.016844 -0.057541 0.050336 ----------------------------------------------------------------------------------- total drift: 0.008871 -0.019239 0.022973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -379.9412921616 eV energy without entropy= -379.9913287626 energy(sigma->0) = -379.95797103 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.514 0.014 2.202 2 0.672 1.504 0.017 2.192 3 0.672 1.506 0.017 2.195 4 0.667 1.441 0.013 2.122 5 0.678 1.539 0.018 2.234 6 0.670 1.480 0.017 2.167 7 0.674 0.977 0.340 1.991 8 0.676 0.976 0.328 1.979 9 0.682 0.970 0.283 1.935 10 0.674 0.940 0.223 1.838 11 0.678 0.984 0.237 1.900 12 0.661 0.930 0.323 1.913 13 0.667 0.915 0.294 1.876 14 0.673 0.963 0.278 1.914 15 0.677 0.963 0.225 1.864 16 0.678 0.968 0.229 1.876 17 1.244 2.950 0.010 4.205 18 1.246 2.962 0.007 4.215 19 1.243 2.950 0.010 4.202 20 1.246 2.943 0.011 4.200 21 1.242 2.950 0.010 4.201 22 1.239 2.970 0.005 4.215 23 1.238 2.958 0.010 4.206 24 1.245 2.952 0.011 4.209 25 0.974 2.190 0.006 3.170 26 0.963 2.240 0.014 3.217 27 0.977 2.196 0.015 3.188 28 0.974 2.171 0.006 3.151 29 0.961 2.237 0.014 3.212 30 0.963 2.234 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.161 0.002 0.000 0.164 35 0.160 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 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 0.161 42 0.154 0.001 0.000 0.155 43 0.152 0.001 0.000 0.153 44 0.154 0.001 0.000 0.154 45 0.140 0.000 0.000 0.141 46 0.155 0.001 0.000 0.156 47 0.152 0.001 0.000 0.153 48 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.184 0.006 0.000 0.190 51 0.128 0.003 0.000 0.130 52 0.159 0.002 0.000 0.161 53 0.157 0.002 0.000 0.159 54 0.148 0.006 0.000 0.154 55 0.172 0.003 0.000 0.175 56 0.155 0.002 0.000 0.157 57 0.168 0.003 0.000 0.171 58 0.160 0.002 0.000 0.163 59 0.163 0.002 0.000 0.165 60 0.160 0.002 0.000 0.162 61 0.156 0.006 0.000 0.162 62 0.162 0.006 0.000 0.169 63 0.152 0.001 0.000 0.153 64 0.155 0.001 0.000 0.155 65 0.150 0.001 0.000 0.151 66 0.150 0.001 0.000 0.151 67 0.153 0.001 0.000 0.153 68 0.150 0.001 0.000 0.151 69 0.163 0.004 0.000 0.167 70 0.163 0.004 0.000 0.168 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.13 55.58 3.00 91.71 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 730.732 User time (sec): 644.718 System time (sec): 86.014 Elapsed time (sec): 730.617 Maximum memory used (kb): 1294552. Average memory used (kb): N/A Minor page faults: 376805 Major page faults: 0 Voluntary context switches: 12976