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 08:35:03 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 0.224 0.525 0.340- 31 1.10 32 1.11 8 1.85 7 1.87 2 0.276 0.395 0.292- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.146 0.454 0.242- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.650 0.643 0.473- 52 1.10 53 1.12 12 1.86 13 1.90 5 0.558 0.583 0.513- 57 1.04 56 1.11 55 1.13 12 1.90 6 0.587 0.777 0.471- 59 1.10 60 1.11 58 1.11 13 1.91 7 0.277 0.488 0.298- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.177 0.534 0.260- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.367 0.536 0.373- 42 1.49 43 1.52 18 1.65 25 1.74 10 0.447 0.466 0.347- 45 1.47 44 1.52 25 1.74 27 1.86 11 0.383 0.419 0.499- 47 1.51 46 1.53 25 1.72 26 1.73 12 0.608 0.580 0.435- 21 1.60 22 1.64 4 1.86 5 1.90 13 0.637 0.729 0.426- 23 1.67 24 1.69 4 1.90 6 1.91 14 0.628 0.424 0.422- 64 1.49 63 1.52 22 1.62 28 1.77 15 0.562 0.323 0.351- 66 1.50 65 1.51 28 1.72 30 1.73 16 0.558 0.368 0.547- 67 1.50 68 1.50 29 1.72 28 1.80 17 0.290 0.520 0.200- 33 0.98 7 1.66 18 0.315 0.512 0.372- 9 1.65 7 1.65 19 0.202 0.561 0.166- 40 0.97 8 1.67 20 0.142 0.594 0.288- 41 0.97 8 1.66 21 0.590 0.589 0.336- 54 0.97 12 1.60 22 0.624 0.502 0.448- 14 1.62 12 1.64 23 0.631 0.717 0.316- 61 0.97 13 1.67 24 0.683 0.777 0.439- 62 0.97 13 1.69 25 0.398 0.468 0.410- 11 1.72 9 1.74 10 1.74 26 0.354 0.457 0.586- 48 1.02 49 1.02 11 1.73 27 0.450 0.557 0.323- 50 1.04 51 1.23 10 1.86 28 0.582 0.372 0.438- 15 1.72 14 1.77 16 1.80 29 0.594 0.387 0.632- 70 0.99 69 0.99 16 1.72 30 0.596 0.260 0.312- 71 1.03 72 1.03 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.232 0.576 0.364- 1 1.11 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.358- 2 1.10 35 0.308 0.376 0.266- 2 1.10 36 0.249 0.378 0.248- 2 1.10 37 0.120 0.461 0.192- 3 1.10 38 0.130 0.437 0.304- 3 1.10 39 0.168 0.414 0.219- 3 1.10 40 0.183 0.583 0.123- 19 0.97 41 0.114 0.581 0.314- 20 0.97 42 0.382 0.556 0.282- 9 1.49 43 0.369 0.596 0.436- 9 1.52 44 0.482 0.439 0.412- 10 1.52 45 0.454 0.430 0.263- 10 1.47 46 0.350 0.366 0.464- 11 1.53 47 0.423 0.386 0.539- 11 1.51 48 0.323 0.475 0.575- 26 1.02 49 0.370 0.489 0.629- 26 1.02 50 0.484 0.566 0.317- 27 1.04 51 0.432 0.590 0.383- 27 1.23 52 0.639 0.644 0.543- 4 1.10 53 0.686 0.634 0.466- 4 1.12 54 0.602 0.624 0.298- 21 0.97 55 0.564 0.593 0.585- 5 1.13 56 0.550 0.530 0.496- 5 1.11 57 0.535 0.616 0.484- 5 1.04 58 0.586 0.828 0.442- 6 1.11 59 0.588 0.783 0.544- 6 1.10 60 0.554 0.753 0.456- 6 1.11 61 0.637 0.754 0.276- 23 0.97 62 0.682 0.808 0.489- 24 0.97 63 0.638 0.418 0.323- 14 1.52 64 0.667 0.401 0.476- 14 1.49 65 0.520 0.290 0.383- 15 1.51 66 0.554 0.366 0.271- 15 1.50 67 0.521 0.418 0.558- 16 1.50 68 0.540 0.298 0.557- 16 1.50 69 0.598 0.435 0.647- 29 0.99 70 0.620 0.359 0.646- 29 0.99 71 0.621 0.271 0.268- 30 1.03 72 0.606 0.221 0.352- 30 1.03 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) 0.223701390 0.525219050 0.340194580 0.276162200 0.394565380 0.292436670 0.146093020 0.454117870 0.241839340 0.649617490 0.642776360 0.473067480 0.557637910 0.582874320 0.512573180 0.586778630 0.776676320 0.471138080 0.277043280 0.487918960 0.298387710 0.177419010 0.533918130 0.259725110 0.366952150 0.536176390 0.373224590 0.447270550 0.466427930 0.346883000 0.382579690 0.419443420 0.498660320 0.608056790 0.579928480 0.435486810 0.637110850 0.728880210 0.425887470 0.628496090 0.424063110 0.421525240 0.562054670 0.323160080 0.351038260 0.557577450 0.367875750 0.547119280 0.290313400 0.519506720 0.199772890 0.314519460 0.511699410 0.372467940 0.202098410 0.560832370 0.166224490 0.142074340 0.594388480 0.288037080 0.590169480 0.589131940 0.335782690 0.624422500 0.502374900 0.448482420 0.630876000 0.717268280 0.316186650 0.683309770 0.776599610 0.439032580 0.398439670 0.468331930 0.409565270 0.354333640 0.457044960 0.586121510 0.449899960 0.557443330 0.322994600 0.581553000 0.371785790 0.437570220 0.593898030 0.386792760 0.632269660 0.596176030 0.260045340 0.311974130 0.212619690 0.496698810 0.399252350 0.232469800 0.575880070 0.364412420 0.265257900 0.541415530 0.169695810 0.270872000 0.371517920 0.358058510 0.307852460 0.375588280 0.265683980 0.249451240 0.377948710 0.247543450 0.119556710 0.460524570 0.192024620 0.130480150 0.436856640 0.304190450 0.168166070 0.413819620 0.218566580 0.183176180 0.582938100 0.122502410 0.113688970 0.581170140 0.313652720 0.381668100 0.556398970 0.282071610 0.369174590 0.595564520 0.436089990 0.481617490 0.438652060 0.411577520 0.453554160 0.430041300 0.262575500 0.350383940 0.366294060 0.463564490 0.423014690 0.386049000 0.538665400 0.323033030 0.475142850 0.575342990 0.369996520 0.488730510 0.629358110 0.483849080 0.565652480 0.316541230 0.432099400 0.589571810 0.382806830 0.639296950 0.644418500 0.543239800 0.686232600 0.633627750 0.466439690 0.601826530 0.624066160 0.297738650 0.563868220 0.593471710 0.585396110 0.550229940 0.530128010 0.496255450 0.535036330 0.616328010 0.484205730 0.585553630 0.827533390 0.441666360 0.588389240 0.783182790 0.544112860 0.554322480 0.753206670 0.455841410 0.636965790 0.753990310 0.275957610 0.682346800 0.807587370 0.488702950 0.638382200 0.417556850 0.322552080 0.667221200 0.401036530 0.475559690 0.519940850 0.290156330 0.383295500 0.553563450 0.365832420 0.270746070 0.520802940 0.417869030 0.557891870 0.539602790 0.298305150 0.556777380 0.598314820 0.434544720 0.647444260 0.620046940 0.358583820 0.646403250 0.621125030 0.270943270 0.267507580 0.605992110 0.221210570 0.352227590 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) 0.22370139 0.52521905 0.34019458 0.27616220 0.39456538 0.29243667 0.14609302 0.45411787 0.24183934 0.64961749 0.64277636 0.47306748 0.55763791 0.58287432 0.51257318 0.58677863 0.77667632 0.47113808 0.27704328 0.48791896 0.29838771 0.17741901 0.53391813 0.25972511 0.36695215 0.53617639 0.37322459 0.44727055 0.46642793 0.34688300 0.38257969 0.41944342 0.49866032 0.60805679 0.57992848 0.43548681 0.63711085 0.72888021 0.42588747 0.62849609 0.42406311 0.42152524 0.56205467 0.32316008 0.35103826 0.55757745 0.36787575 0.54711928 0.29031340 0.51950672 0.19977289 0.31451946 0.51169941 0.37246794 0.20209841 0.56083237 0.16622449 0.14207434 0.59438848 0.28803708 0.59016948 0.58913194 0.33578269 0.62442250 0.50237490 0.44848242 0.63087600 0.71726828 0.31618665 0.68330977 0.77659961 0.43903258 0.39843967 0.46833193 0.40956527 0.35433364 0.45704496 0.58612151 0.44989996 0.55744333 0.32299460 0.58155300 0.37178579 0.43757022 0.59389803 0.38679276 0.63226966 0.59617603 0.26004534 0.31197413 0.21261969 0.49669881 0.39925235 0.23246980 0.57588007 0.36441242 0.26525790 0.54141553 0.16969581 0.27087200 0.37151792 0.35805851 0.30785246 0.37558828 0.26568398 0.24945124 0.37794871 0.24754345 0.11955671 0.46052457 0.19202462 0.13048015 0.43685664 0.30419045 0.16816607 0.41381962 0.21856658 0.18317618 0.58293810 0.12250241 0.11368897 0.58117014 0.31365272 0.38166810 0.55639897 0.28207161 0.36917459 0.59556452 0.43608999 0.48161749 0.43865206 0.41157752 0.45355416 0.43004130 0.26257550 0.35038394 0.36629406 0.46356449 0.42301469 0.38604900 0.53866540 0.32303303 0.47514285 0.57534299 0.36999652 0.48873051 0.62935811 0.48384908 0.56565248 0.31654123 0.43209940 0.58957181 0.38280683 0.63929695 0.64441850 0.54323980 0.68623260 0.63362775 0.46643969 0.60182653 0.62406616 0.29773865 0.56386822 0.59347171 0.58539611 0.55022994 0.53012801 0.49625545 0.53503633 0.61632801 0.48420573 0.58555363 0.82753339 0.44166636 0.58838924 0.78318279 0.54411286 0.55432248 0.75320667 0.45584141 0.63696579 0.75399031 0.27595761 0.68234680 0.80758737 0.48870295 0.63838220 0.41755685 0.32255208 0.66722120 0.40103653 0.47555969 0.51994085 0.29015633 0.38329550 0.55356345 0.36583242 0.27074607 0.52080294 0.41786903 0.55789187 0.53960279 0.29830515 0.55677738 0.59831482 0.43454472 0.64744426 0.62004694 0.35858382 0.64640325 0.62112503 0.27094327 0.26750758 0.60599211 0.22121057 0.35222759 position of ions in cartesian coordinates (Angst): 6.71104170 10.50438100 5.10291870 8.28486600 7.89130760 4.38655005 4.38279060 9.08235740 3.62759010 19.48852470 12.85552720 7.09601220 16.72913730 11.65748640 7.68859770 17.60335890 15.53352640 7.06707120 8.31129840 9.75837920 4.47581565 5.32257030 10.67836260 3.89587665 11.00856450 10.72352780 5.59836885 13.41811650 9.32855860 5.20324500 11.47739070 8.38886840 7.47990480 18.24170370 11.59856960 6.53230215 19.11332550 14.57760420 6.38831205 18.85488270 8.48126220 6.32287860 16.86164010 6.46320160 5.26557390 16.72732350 7.35751500 8.20678920 8.70940200 10.39013440 2.99659335 9.43558380 10.23398820 5.58701910 6.06295230 11.21664740 2.49336735 4.26223020 11.88776960 4.32055620 17.70508440 11.78263880 5.03674035 18.73267500 10.04749800 6.72723630 18.92628000 14.34536560 4.74279975 20.49929310 15.53199220 6.58548870 11.95319010 9.36663860 6.14347905 10.63000920 9.14089920 8.79182265 13.49699880 11.14886660 4.84491900 17.44659000 7.43571580 6.56355330 17.81694090 7.73585520 9.48404490 17.88528090 5.20090680 4.67961195 6.37859070 9.93397620 5.98878525 6.97409400 11.51760140 5.46618630 7.95773700 10.82831060 2.54543715 8.12616000 7.43035840 5.37087765 9.23557380 7.51176560 3.98525970 7.48353720 7.55897420 3.71315175 3.58670130 9.21049140 2.88036930 3.91440450 8.73713280 4.56285675 5.04498210 8.27639240 3.27849870 5.49528540 11.65876200 1.83753615 3.41066910 11.62340280 4.70479080 11.45004300 11.12797940 4.23107415 11.07523770 11.91129040 6.54134985 14.44852470 8.77304120 6.17366280 13.60662480 8.60082600 3.93863250 10.51151820 7.32588120 6.95346735 12.69044070 7.72098000 8.07998100 9.69099090 9.50285700 8.63014485 11.09989560 9.77461020 9.44037165 14.51547240 11.31304960 4.74811845 12.96298200 11.79143620 5.74210245 19.17890850 12.88837000 8.14859700 20.58697800 12.67255500 6.99659535 18.05479590 12.48132320 4.46607975 16.91604660 11.86943420 8.78094165 16.50689820 10.60256020 7.44383175 16.05108990 12.32656020 7.26308595 17.56660890 16.55066780 6.62499540 17.65167720 15.66365580 8.16169290 16.62967440 15.06413340 6.83762115 19.10897370 15.07980620 4.13936415 20.47040400 16.15174740 7.33054425 19.15146600 8.35113700 4.83828120 20.01663600 8.02073060 7.13339535 15.59822550 5.80312660 5.74943250 16.60690350 7.31664840 4.06119105 15.62408820 8.35738060 8.36837805 16.18808370 5.96610300 8.35166070 17.94944460 8.69089440 9.71166390 18.60140820 7.17167640 9.69604875 18.63375090 5.41886540 4.01261370 18.17976330 4.42421140 5.28341385 -------------------------------------------------------------------------------------------------------- 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 563052. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8020. 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 2415 Maximum index for augmentation-charges 1417 (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) : 0.1444670E+04 (-0.4421005E+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 = 15219.84123249 -Hartree energ DENC = -20742.41051475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93755656 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02165686 eigenvalues EBANDS = -1102.56988613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1444.66999722 eV energy without entropy = 1444.64834035 energy(sigma->0) = 1444.66277826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1217398E+04 (-0.1143495E+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 = 15219.84123249 -Hartree energ DENC = -20742.41051475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93755656 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05995778 eigenvalues EBANDS = -2320.00574736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.27243690 eV energy without entropy = 227.21247913 energy(sigma->0) = 227.25245098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5927702E+03 (-0.5894765E+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 = 15219.84123249 -Hartree energ DENC = -20742.41051475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93755656 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02039938 eigenvalues EBANDS = -2912.73639823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.49777236 eV energy without entropy = -365.51817175 energy(sigma->0) = -365.50457216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6490561E+02 (-0.6467302E+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 = 15219.84123249 -Hartree energ DENC = -20742.41051475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93755656 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01161958 eigenvalues EBANDS = -2977.63323218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.40338611 eV energy without entropy = -430.41500569 energy(sigma->0) = -430.40725931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1443152E+01 (-0.1441092E+01) number of electron 183.9999962 magnetization augmentation part 8.2731181 magnetization Broyden mixing: rms(total) = 0.42538E+01 rms(broyden)= 0.42513E+01 rms(prec ) = 0.44138E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -20742.41051475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93755656 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01161952 eigenvalues EBANDS = -2979.07638459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.84653858 eV energy without entropy = -431.85815811 energy(sigma->0) = -431.85041176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4549735E+02 (-0.1514638E+02) number of electron 183.9999977 magnetization augmentation part 6.3470240 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1386 1.1386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21169.11006930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08512301 PAW double counting = 10087.85481536 -9942.32505854 entropy T*S EENTRO = 0.01807798 eigenvalues EBANDS = -2526.95501611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.34918951 eV energy without entropy = -386.36726749 energy(sigma->0) = -386.35521551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3352393E+01 (-0.1213232E+01) number of electron 183.9999980 magnetization augmentation part 6.0697564 magnetization Broyden mixing: rms(total) = 0.10387E+01 rms(broyden)= 0.10385E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 1.2783 1.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21305.58683637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.90401928 PAW double counting = 14892.94150876 -14748.07353314 entropy T*S EENTRO = 0.02999785 eigenvalues EBANDS = -2394.29489090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99679644 eV energy without entropy = -383.02679429 energy(sigma->0) = -383.00679572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1423753E+01 (-0.2580962E+00) number of electron 183.9999980 magnetization augmentation part 6.1585194 magnetization Broyden mixing: rms(total) = 0.42852E+00 rms(broyden)= 0.42848E+00 rms(prec ) = 0.44705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.2835 1.0726 1.0726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21380.62277965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.87094046 PAW double counting = 17095.07152105 -16950.41525698 entropy T*S EENTRO = 0.01163908 eigenvalues EBANDS = -2321.57204552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.57304348 eV energy without entropy = -381.58468256 energy(sigma->0) = -381.57692317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5689155E+00 (-0.6053996E-01) number of electron 183.9999980 magnetization augmentation part 6.1322363 magnetization Broyden mixing: rms(total) = 0.89733E-01 rms(broyden)= 0.89682E-01 rms(prec ) = 0.11033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.2899 1.0260 1.0260 1.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21465.14534833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.03356294 PAW double counting = 18778.46012317 -18634.09628174 entropy T*S EENTRO = 0.01235481 eigenvalues EBANDS = -2240.35147689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.00412794 eV energy without entropy = -381.01648276 energy(sigma->0) = -381.00824622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5458343E-01 (-0.1099537E-01) number of electron 183.9999980 magnetization augmentation part 6.1196702 magnetization Broyden mixing: rms(total) = 0.67830E-01 rms(broyden)= 0.67813E-01 rms(prec ) = 0.84255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.2055 0.8713 1.0947 1.0947 1.5459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21487.60254399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58989512 PAW double counting = 18833.14126745 -18688.73415973 entropy T*S EENTRO = 0.01357206 eigenvalues EBANDS = -2218.44051352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94954451 eV energy without entropy = -380.96311657 energy(sigma->0) = -380.95406853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2996969E-01 (-0.1529038E-02) number of electron 183.9999980 magnetization augmentation part 6.1213303 magnetization Broyden mixing: rms(total) = 0.36500E-01 rms(broyden)= 0.36496E-01 rms(prec ) = 0.53740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 2.3855 2.3855 0.9768 0.9768 1.0860 1.0860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21505.09929535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85116396 PAW double counting = 18817.11553903 -18672.63373599 entropy T*S EENTRO = 0.01269643 eigenvalues EBANDS = -2201.24888099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.91957482 eV energy without entropy = -380.93227126 energy(sigma->0) = -380.92380697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2437314E-01 (-0.1829348E-02) number of electron 183.9999980 magnetization augmentation part 6.1183858 magnetization Broyden mixing: rms(total) = 0.19869E-01 rms(broyden)= 0.19863E-01 rms(prec ) = 0.32741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5245 2.9244 2.5368 0.9350 1.1233 1.1233 1.0144 1.0144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21531.22762336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31782222 PAW double counting = 18821.04639824 -18676.50997636 entropy T*S EENTRO = 0.01261421 eigenvalues EBANDS = -2175.61737472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.89520169 eV energy without entropy = -380.90781589 energy(sigma->0) = -380.89940642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4393021E-03 (-0.1533751E-02) number of electron 183.9999980 magnetization augmentation part 6.1154425 magnetization Broyden mixing: rms(total) = 0.14484E-01 rms(broyden)= 0.14478E-01 rms(prec ) = 0.22456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 3.2606 2.4843 1.3027 1.3027 1.0228 1.0228 0.9168 0.9168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21548.00884705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52562260 PAW double counting = 18794.50095166 -18649.94050039 entropy T*S EENTRO = 0.01266528 eigenvalues EBANDS = -2159.06847118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.89564099 eV energy without entropy = -380.90830627 energy(sigma->0) = -380.89986275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1194227E-01 (-0.7127897E-03) number of electron 183.9999980 magnetization augmentation part 6.1143414 magnetization Broyden mixing: rms(total) = 0.11341E-01 rms(broyden)= 0.11334E-01 rms(prec ) = 0.15984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6465 3.9299 2.4607 1.9690 1.1148 1.1148 0.9373 0.9373 1.1772 1.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21559.61248351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61974889 PAW double counting = 18779.45294036 -18634.88703016 entropy T*S EENTRO = 0.01251453 eigenvalues EBANDS = -2147.57621146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.90758326 eV energy without entropy = -380.92009779 energy(sigma->0) = -380.91175477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1098651E-01 (-0.3574052E-03) number of electron 183.9999980 magnetization augmentation part 6.1137694 magnetization Broyden mixing: rms(total) = 0.54471E-02 rms(broyden)= 0.54439E-02 rms(prec ) = 0.83048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7459 5.2490 2.4899 2.4490 1.1037 1.1037 1.0873 1.0873 1.0255 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21569.52460412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69030996 PAW double counting = 18770.10108938 -18625.53175930 entropy T*S EENTRO = 0.01210532 eigenvalues EBANDS = -2137.74864909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.91856977 eV energy without entropy = -380.93067509 energy(sigma->0) = -380.92260488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8283870E-02 (-0.1412517E-03) number of electron 183.9999980 magnetization augmentation part 6.1145577 magnetization Broyden mixing: rms(total) = 0.52449E-02 rms(broyden)= 0.52432E-02 rms(prec ) = 0.65776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7290 5.5985 2.6567 2.4011 1.0714 1.0714 1.1111 1.1111 1.0837 1.0837 0.9540 0.8763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21574.17272069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70171632 PAW double counting = 18767.49611613 -18622.92292546 entropy T*S EENTRO = 0.01195692 eigenvalues EBANDS = -2133.12393495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.92685364 eV energy without entropy = -380.93881056 energy(sigma->0) = -380.93083928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6433176E-02 (-0.5989863E-04) number of electron 183.9999980 magnetization augmentation part 6.1144768 magnetization Broyden mixing: rms(total) = 0.38701E-02 rms(broyden)= 0.38686E-02 rms(prec ) = 0.48955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7320 5.6397 2.7867 2.3973 1.4553 1.4553 1.0737 1.0737 1.0415 1.0415 1.0828 0.8685 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21575.38979023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69691053 PAW double counting = 18771.72180221 -18627.14858788 entropy T*S EENTRO = 0.01194984 eigenvalues EBANDS = -2131.90850937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93328682 eV energy without entropy = -380.94523666 energy(sigma->0) = -380.93727010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7791104E-02 (-0.4099151E-04) number of electron 183.9999980 magnetization augmentation part 6.1139831 magnetization Broyden mixing: rms(total) = 0.19535E-02 rms(broyden)= 0.19530E-02 rms(prec ) = 0.27578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8684 6.9430 3.4693 2.3785 2.3785 1.0067 1.0067 1.1804 1.1804 1.0099 1.0099 0.8919 0.9169 0.9169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21576.43974792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69092249 PAW double counting = 18780.73047393 -18636.15795348 entropy T*S EENTRO = 0.01191658 eigenvalues EBANDS = -2130.85962761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94107792 eV energy without entropy = -380.95299450 energy(sigma->0) = -380.94505012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4930193E-02 (-0.2814242E-04) number of electron 183.9999980 magnetization augmentation part 6.1138682 magnetization Broyden mixing: rms(total) = 0.16777E-02 rms(broyden)= 0.16775E-02 rms(prec ) = 0.20129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8578 7.1588 3.5176 2.3230 2.3230 1.0481 1.0481 1.3058 1.3058 1.0626 1.0626 1.0141 1.0141 0.9125 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.46496545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68447597 PAW double counting = 18784.38035597 -18639.80660770 entropy T*S EENTRO = 0.01188242 eigenvalues EBANDS = -2129.83408742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94600811 eV energy without entropy = -380.95789053 energy(sigma->0) = -380.94996892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1669209E-02 (-0.9464437E-05) number of electron 183.9999980 magnetization augmentation part 6.1140954 magnetization Broyden mixing: rms(total) = 0.10056E-02 rms(broyden)= 0.10049E-02 rms(prec ) = 0.12961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8755 7.5530 3.9158 2.4447 2.4447 1.3203 1.3203 1.0015 1.0015 1.1078 1.1078 1.1116 1.1116 0.9215 0.8849 0.8849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.57610394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67989677 PAW double counting = 18780.96370339 -18636.38940990 entropy T*S EENTRO = 0.01186973 eigenvalues EBANDS = -2129.72057145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94767732 eV energy without entropy = -380.95954705 energy(sigma->0) = -380.95163390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1427682E-02 (-0.5354476E-05) number of electron 183.9999980 magnetization augmentation part 6.1139860 magnetization Broyden mixing: rms(total) = 0.55611E-03 rms(broyden)= 0.55586E-03 rms(prec ) = 0.75430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9064 7.9385 4.4583 2.5409 2.5409 1.3672 1.3672 1.0218 1.0218 1.1900 1.1900 1.1097 1.1097 0.9243 0.9243 0.9652 0.8322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.75862156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67911540 PAW double counting = 18781.55280723 -18636.97898148 entropy T*S EENTRO = 0.01186819 eigenvalues EBANDS = -2129.53823087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94910500 eV energy without entropy = -380.96097320 energy(sigma->0) = -380.95306107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6456471E-03 (-0.2634215E-05) number of electron 183.9999980 magnetization augmentation part 6.1139363 magnetization Broyden mixing: rms(total) = 0.49192E-03 rms(broyden)= 0.49168E-03 rms(prec ) = 0.60593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9245 8.2236 4.9627 2.5761 2.5761 1.6162 1.3661 1.3661 1.1147 1.1147 0.9733 0.9733 1.0625 1.0625 0.9912 0.9912 0.8728 0.8728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.84228110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67851773 PAW double counting = 18781.73383482 -18637.16006245 entropy T*S EENTRO = 0.01186647 eigenvalues EBANDS = -2129.45456420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94975065 eV energy without entropy = -380.96161712 energy(sigma->0) = -380.95370614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3530666E-03 (-0.9148857E-06) number of electron 183.9999980 magnetization augmentation part 6.1139441 magnetization Broyden mixing: rms(total) = 0.27949E-03 rms(broyden)= 0.27943E-03 rms(prec ) = 0.36718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9563 8.4554 5.2343 2.8945 2.5617 2.1652 1.2864 1.2864 1.0077 1.0077 1.0867 1.0867 1.1231 1.1231 1.1022 1.1022 0.9204 0.8845 0.8845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.85646402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67752350 PAW double counting = 18781.12238624 -18636.54859139 entropy T*S EENTRO = 0.01186497 eigenvalues EBANDS = -2129.43976110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.95010372 eV energy without entropy = -380.96196869 energy(sigma->0) = -380.95405871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2143702E-03 (-0.1038579E-05) number of electron 183.9999980 magnetization augmentation part 6.1139921 magnetization Broyden mixing: rms(total) = 0.27475E-03 rms(broyden)= 0.27457E-03 rms(prec ) = 0.31648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9637 8.4769 5.5461 3.0997 2.6313 2.1993 1.4418 1.4418 1.1685 1.1685 0.9938 0.9938 1.2050 1.2050 1.0641 1.0641 0.8988 0.8988 0.9066 0.9066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.86470039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67705891 PAW double counting = 18780.46958512 -18635.89563441 entropy T*S EENTRO = 0.01186470 eigenvalues EBANDS = -2129.43143011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.95031809 eV energy without entropy = -380.96218279 energy(sigma->0) = -380.95427299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9652092E-04 (-0.2624936E-06) number of electron 183.9999980 magnetization augmentation part 6.1139743 magnetization Broyden mixing: rms(total) = 0.17376E-03 rms(broyden)= 0.17372E-03 rms(prec ) = 0.20065E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9852 8.6189 5.9630 3.5257 2.5207 2.3461 1.6349 1.2147 1.2147 1.0108 1.0108 1.2946 1.2946 1.0698 1.0698 1.1526 1.1526 0.9176 0.9176 0.8876 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.88723472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67748672 PAW double counting = 18780.62530122 -18636.05148007 entropy T*S EENTRO = 0.01186478 eigenvalues EBANDS = -2129.40929063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.95041461 eV energy without entropy = -380.96227939 energy(sigma->0) = -380.95436954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4369328E-04 (-0.2364287E-06) number of electron 183.9999980 magnetization augmentation part 6.1139489 magnetization Broyden mixing: rms(total) = 0.94213E-04 rms(broyden)= 0.94128E-04 rms(prec ) = 0.11338E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9718 8.6058 6.1434 3.6621 2.4762 2.4762 1.5799 1.1987 1.1987 1.3438 1.3438 1.0119 1.0119 1.2875 1.2875 1.0830 1.0830 0.9581 0.9581 0.9118 0.8931 0.8931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.90544921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67784276 PAW double counting = 18780.80186533 -18636.22811046 entropy T*S EENTRO = 0.01186510 eigenvalues EBANDS = -2129.39140991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.95045830 eV energy without entropy = -380.96232340 energy(sigma->0) = -380.95441334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2049320E-04 (-0.8467468E-07) number of electron 183.9999980 magnetization augmentation part 6.1139513 magnetization Broyden mixing: rms(total) = 0.53869E-04 rms(broyden)= 0.53830E-04 rms(prec ) = 0.69381E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0133 8.7494 6.4968 4.1893 2.5833 2.5833 2.1225 1.2130 1.2130 1.4180 1.4180 1.0147 1.0147 1.0830 1.0830 1.2184 1.2184 1.0269 1.0269 0.9119 0.9119 0.8977 0.8977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.90426973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67763599 PAW double counting = 18780.79053816 -18636.21674362 entropy T*S EENTRO = 0.01186526 eigenvalues EBANDS = -2129.39244294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.95047880 eV energy without entropy = -380.96234406 energy(sigma->0) = -380.95443388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1661863E-04 (-0.7201521E-07) number of electron 183.9999980 magnetization augmentation part 6.1139602 magnetization Broyden mixing: rms(total) = 0.65732E-04 rms(broyden)= 0.65705E-04 rms(prec ) = 0.72277E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0003 8.8500 6.7171 4.5058 2.7736 2.4933 2.0955 1.1750 1.1750 1.3143 1.3143 1.0075 1.0075 1.2885 1.2885 1.0701 1.0701 1.1467 1.1467 0.8960 0.8960 0.9499 0.9499 0.8750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.90704027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67758298 PAW double counting = 18780.85499096 -18636.28117525 entropy T*S EENTRO = 0.01186556 eigenvalues EBANDS = -2129.38965747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.95049541 eV energy without entropy = -380.96236097 energy(sigma->0) = -380.95445060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4844236E-05 (-0.2489068E-07) number of electron 183.9999980 magnetization augmentation part 6.1139602 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.84123249 -Hartree energ DENC = -21577.90928902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67761053 PAW double counting = 18780.86292117 -18636.28911740 entropy T*S EENTRO = 0.01186569 eigenvalues EBANDS = -2129.38742932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.95050026 eV energy without entropy = -380.96236595 energy(sigma->0) = -380.95445549 -------------------------------------------------------------------------------------------------------- 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 -57.4338 2 -57.3468 3 -57.8948 4 -57.8316 5 -57.3814 6 -58.1123 7 -92.9188 8 -93.3885 9 -92.9586 10 -93.0635 11 -92.7614 12 -93.1969 13 -93.7864 14 -93.2494 15 -92.7739 16 -92.9946 17 -79.2653 18 -79.5007 19 -80.3590 20 -80.1640 21 -79.9914 22 -79.9848 23 -80.5338 24 -80.2177 25 -71.9740 26 -72.2445 27 -72.1647 28 -72.0371 29 -72.4983 30 -72.2482 31 -41.5925 32 -41.4699 33 -43.3235 34 -41.1430 35 -41.1171 36 -41.2301 37 -41.7128 38 -41.7410 39 -41.6731 40 -44.6456 41 -44.5958 42 -39.4446 43 -39.9160 44 -39.6192 45 -40.3057 46 -39.3199 47 -39.6757 48 -42.8691 49 -42.8770 50 -42.5104 51 -41.8495 52 -41.9829 53 -41.6948 54 -44.1727 55 -41.1732 56 -41.3322 57 -41.7064 58 -41.7690 59 -41.8096 60 -41.7296 61 -44.8924 62 -44.6571 63 -39.8000 64 -39.8645 65 -39.7422 66 -39.7316 67 -39.8248 68 -39.9373 69 -43.4925 70 -43.5113 71 -42.8733 72 -42.8877 E-fermi : -4.7720 XC(G=0): -1.0247 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0572 2.00000 2 -24.9273 2.00000 3 -24.6791 2.00000 4 -24.4284 2.00000 5 -24.3732 2.00000 6 -23.9967 2.00000 7 -23.9334 2.00000 8 -23.4094 2.00000 9 -20.8235 2.00000 10 -20.4701 2.00000 11 -20.3494 2.00000 12 -20.0792 2.00000 13 -19.5629 2.00000 14 -19.1510 2.00000 15 -17.2969 2.00000 16 -17.1602 2.00000 17 -16.8278 2.00000 18 -16.6241 2.00000 19 -16.3265 2.00000 20 -16.2016 2.00000 21 -13.8656 2.00000 22 -13.4990 2.00000 23 -13.4931 2.00000 24 -13.1671 2.00000 25 -12.8571 2.00000 26 -12.8056 2.00000 27 -12.7199 2.00000 28 -12.4171 2.00000 29 -12.3997 2.00000 30 -12.0874 2.00000 31 -11.9798 2.00000 32 -11.8813 2.00000 33 -11.4038 2.00000 34 -11.2772 2.00000 35 -11.2088 2.00000 36 -11.1430 2.00000 37 -10.6089 2.00000 38 -10.3977 2.00000 39 -10.1525 2.00000 40 -10.1211 2.00000 41 -9.9589 2.00000 42 -9.8544 2.00000 43 -9.8478 2.00000 44 -9.8004 2.00000 45 -9.7166 2.00000 46 -9.6079 2.00000 47 -9.5528 2.00000 48 -9.5121 2.00000 49 -9.4459 2.00000 50 -9.3277 2.00000 51 -9.2524 2.00000 52 -9.1180 2.00000 53 -9.1051 2.00000 54 -9.0457 2.00000 55 -8.9287 2.00000 56 -8.9046 2.00000 57 -8.8049 2.00000 58 -8.7066 2.00000 59 -8.6846 2.00000 60 -8.5527 2.00000 61 -8.4607 2.00000 62 -8.2569 2.00000 63 -8.1595 2.00000 64 -8.1446 2.00000 65 -8.0392 2.00000 66 -8.0070 2.00000 67 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-61.12848 -59.19667 -2.56506 1.98169 -0.54017 augment 10.85635 10.42008 9.51217 0.02431 1.42902 -0.09409 Kinetic 2740.48019 2738.77002 2721.17259 9.63042 16.59694 7.97753 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.1276860 -13.8302489 -14.8310668 1.7762755 -3.0262059 4.8806001 in kB -1.0908488 -2.4620568 -2.6402221 0.3162120 -0.5387243 0.8688430 external PRESSURE = -2.0643759 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 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-0.344841 -0.566663 16.72732 7.35752 8.20679 -0.071209 -0.091861 -0.577881 8.70940 10.39013 2.99659 -0.064434 -0.051248 0.076504 9.43558 10.23399 5.58702 -0.115098 0.014529 0.143646 6.06295 11.21665 2.49337 -0.141550 0.083131 -0.155460 4.26223 11.88777 4.32056 -0.223751 0.047471 0.036852 17.70508 11.78264 5.03674 -0.604897 -0.109472 -1.514750 18.73268 10.04750 6.72724 0.218243 0.053095 0.086405 18.92628 14.34537 4.74280 0.096222 -0.187870 0.036415 20.49929 15.53199 6.58549 -0.590095 -0.269048 -0.127898 11.95319 9.36664 6.14348 0.114350 0.169811 -0.613364 10.63001 9.14090 8.79182 0.043574 0.341327 -0.069586 13.49700 11.14887 4.84492 -0.226647 -0.061194 2.420011 17.44659 7.43572 6.56355 0.446629 0.958286 1.276713 17.81694 7.73586 9.48404 -1.191409 -0.495185 -0.699586 17.88528 5.20091 4.67961 0.464407 -0.284416 -0.035567 6.37859 9.93398 5.98879 -0.023348 0.021724 -0.052116 6.97409 11.51760 5.46619 -0.036282 -0.105432 -0.062688 7.95774 10.82831 2.54544 0.004485 -0.001467 -0.010217 8.12616 7.43036 5.37088 -0.009357 -0.010109 0.047205 9.23557 7.51177 3.98526 0.025161 0.005095 -0.012771 7.48354 7.55897 3.71315 -0.052530 -0.078409 -0.057063 3.58670 9.21049 2.88037 -0.043403 -0.020550 -0.045442 3.91440 8.73713 4.56286 -0.006717 0.001091 0.006723 5.04498 8.27639 3.27850 0.018632 0.012855 -0.013460 5.49529 11.65876 1.83754 0.102948 -0.062466 0.091565 3.41067 11.62340 4.70479 0.068360 0.041046 -0.035265 11.45004 11.12798 4.23107 -0.704441 -0.109480 0.204336 11.07524 11.91129 6.54135 0.103402 -0.261250 -0.079273 14.44852 8.77304 6.17366 -0.058639 0.136763 -0.394781 13.60662 8.60083 3.93863 -0.320670 -0.135501 -0.389488 10.51152 7.32588 6.95347 0.329706 0.339331 0.271079 12.69044 7.72098 8.07998 -0.146733 0.207880 -0.204604 9.69099 9.50286 8.63014 -0.054575 -0.117808 -0.095491 11.09990 9.77461 9.44037 0.133371 -0.147236 -0.094174 14.51547 11.31305 4.74812 -0.248205 0.879427 0.396843 12.96298 11.79144 5.74210 2.749617 -2.112537 -2.944593 19.17891 12.88837 8.14860 0.477214 0.130637 0.365482 20.58698 12.67256 6.99660 -0.648051 -0.007510 0.033890 18.05480 12.48132 4.46608 0.157385 0.345625 -0.073929 16.91605 11.86943 8.78094 -0.212810 -0.440775 -0.966459 16.50690 10.60256 7.44383 -0.910955 0.193282 0.713490 16.05109 12.32656 7.26309 -1.648900 1.103949 -0.529703 17.56661 16.55067 6.62500 0.126052 -0.238875 0.032064 17.65168 15.66366 8.16169 0.026267 -0.047412 -0.043405 16.62967 15.06413 6.83762 0.227030 -0.094613 -0.002826 19.10897 15.07981 4.13936 0.015773 0.124787 0.007147 20.47040 16.15175 7.33054 0.038072 0.074834 0.004258 19.15147 8.35114 4.83828 -0.013295 0.042023 0.354926 20.01664 8.02073 7.13340 -0.012035 -0.165326 -0.018305 15.59823 5.80313 5.74943 0.180822 0.140807 -0.017618 16.60690 7.31665 4.06119 0.006597 -0.047377 0.097485 15.62409 8.35738 8.36838 0.103293 -0.072488 -0.080813 16.18808 5.96610 8.35166 0.111730 0.117440 0.048975 17.94944 8.69089 9.71166 0.247501 1.119965 0.399577 18.60141 7.17168 9.69605 1.045197 -0.643500 0.295912 18.63375 5.41887 4.01261 -0.272336 -0.022354 0.207392 18.17976 4.42421 5.28341 -0.164538 0.285598 -0.181756 ----------------------------------------------------------------------------------- total drift: 0.002711 0.011599 -0.005951 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.9505002591 eV energy without entropy= -380.9623659518 energy(sigma->0) = -380.95445549 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.498 0.013 2.184 2 0.672 1.506 0.017 2.196 3 0.672 1.505 0.017 2.194 4 0.671 1.482 0.013 2.166 5 0.670 1.513 0.018 2.201 6 0.669 1.485 0.017 2.171 7 0.669 0.964 0.335 1.968 8 0.674 0.966 0.322 1.962 9 0.682 0.967 0.274 1.923 10 0.684 0.947 0.206 1.837 11 0.675 0.973 0.238 1.887 12 0.670 0.988 0.367 2.025 13 0.669 0.927 0.296 1.892 14 0.671 0.956 0.275 1.901 15 0.678 0.985 0.244 1.907 16 0.679 0.967 0.225 1.871 17 1.244 2.948 0.010 4.202 18 1.238 2.972 0.005 4.215 19 1.242 2.951 0.010 4.203 20 1.245 2.944 0.010 4.200 21 1.240 2.986 0.010 4.236 22 1.235 2.992 0.005 4.231 23 1.241 2.955 0.010 4.206 24 1.247 2.930 0.010 4.188 25 0.973 2.213 0.006 3.193 26 0.967 2.222 0.014 3.203 27 0.991 2.073 0.012 3.077 28 0.975 2.180 0.006 3.160 29 0.963 2.268 0.015 3.247 30 0.964 2.223 0.014 3.201 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.155 0.006 0.000 0.161 42 0.150 0.001 0.000 0.151 43 0.150 0.001 0.000 0.150 44 0.149 0.001 0.000 0.149 45 0.152 0.001 0.000 0.153 46 0.148 0.001 0.000 0.149 47 0.149 0.001 0.000 0.150 48 0.161 0.004 0.000 0.165 49 0.160 0.004 0.000 0.164 50 0.157 0.004 0.000 0.161 51 0.123 0.002 0.000 0.125 52 0.161 0.002 0.000 0.163 53 0.155 0.002 0.000 0.157 54 0.151 0.006 0.000 0.158 55 0.156 0.002 0.000 0.158 56 0.160 0.002 0.000 0.162 57 0.174 0.003 0.000 0.177 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.154 0.006 0.000 0.161 62 0.155 0.006 0.000 0.162 63 0.149 0.001 0.000 0.150 64 0.153 0.001 0.000 0.153 65 0.150 0.001 0.000 0.151 66 0.151 0.001 0.000 0.151 67 0.151 0.001 0.000 0.151 68 0.150 0.001 0.000 0.151 69 0.168 0.005 0.000 0.173 70 0.168 0.005 0.000 0.173 71 0.159 0.004 0.000 0.163 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.09 55.60 3.02 91.71 total amount of memory used by VASP MPI-rank0 563052. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8020. 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): 663.779 User time (sec): 595.169 System time (sec): 68.610 Elapsed time (sec): 665.016 Maximum memory used (kb): 1292704. Average memory used (kb): N/A Minor page faults: 343427 Major page faults: 0 Voluntary context switches: 12171