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 03:09:34 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.357 0.444 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.455 0.487 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.629 0.636 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.597 0.542 0.502- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.339 0.530 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.424 0.567 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.233 0.533 0.558- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.214 0.387 0.517- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.586 0.574 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.549 0.315 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.647 0.346 0.315- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.352 0.586 0.600- 33 0.98 7 1.66 18 0.284 0.528 0.517- 9 1.64 7 1.65 19 0.436 0.602 0.508- 40 0.97 8 1.69 20 0.436 0.619 0.326- 41 0.98 8 1.66 21 0.536 0.611 0.382- 54 0.99 12 1.67 22 0.586 0.509 0.320- 12 1.64 14 1.64 23 0.568 0.740 0.375- 61 0.97 13 1.68 24 0.651 0.774 0.316- 62 0.97 13 1.66 25 0.214 0.454 0.592- 9 1.75 10 1.76 11 1.76 26 0.208 0.408 0.407- 49 1.02 48 1.02 11 1.72 27 0.141 0.485 0.720- 51 1.02 50 1.02 10 1.73 28 0.593 0.371 0.290- 14 1.73 16 1.75 15 1.76 29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72 30 0.525 0.271 0.226- 72 1.02 71 1.02 15 1.72 31 0.352 0.520 0.361- 1 1.10 32 0.346 0.605 0.396- 1 1.10 33 0.382 0.605 0.590- 17 0.98 34 0.349 0.406 0.509- 2 1.10 35 0.342 0.431 0.622- 2 1.10 36 0.394 0.443 0.569- 2 1.10 37 0.491 0.496 0.391- 3 1.10 38 0.445 0.462 0.331- 3 1.10 39 0.448 0.451 0.449- 3 1.10 40 0.467 0.616 0.514- 19 0.97 41 0.468 0.619 0.314- 20 0.98 42 0.232 0.577 0.638- 9 1.49 43 0.204 0.561 0.487- 9 1.49 44 0.184 0.373 0.714- 10 1.49 45 0.223 0.475 0.766- 10 1.49 46 0.257 0.350 0.523- 11 1.49 47 0.177 0.342 0.544- 11 1.49 48 0.235 0.423 0.371- 26 1.02 49 0.180 0.431 0.385- 26 1.02 50 0.140 0.535 0.735- 27 1.02 51 0.113 0.471 0.687- 27 1.02 52 0.662 0.618 0.368- 4 1.10 53 0.628 0.637 0.276- 4 1.11 54 0.539 0.660 0.377- 21 0.99 55 0.629 0.515 0.505- 5 1.10 56 0.571 0.507 0.522- 5 1.10 57 0.598 0.583 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.730 0.513- 6 1.10 60 0.622 0.711 0.551- 6 1.10 61 0.558 0.785 0.372- 23 0.97 62 0.669 0.810 0.341- 24 0.97 63 0.533 0.447 0.218- 14 1.49 64 0.609 0.465 0.170- 14 1.49 65 0.569 0.264 0.375- 15 1.49 66 0.512 0.352 0.357- 15 1.49 67 0.657 0.352 0.413- 16 1.50 68 0.651 0.274 0.287- 16 1.49 69 0.702 0.433 0.295- 29 1.02 70 0.691 0.395 0.197- 29 1.02 71 0.503 0.295 0.186- 30 1.02 72 0.543 0.236 0.193- 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) 0.361857980 0.556191860 0.413296110 0.357467420 0.444459400 0.558621190 0.454563510 0.486502060 0.394281070 0.629017530 0.636393260 0.349703210 0.596736870 0.541993360 0.502073940 0.641386840 0.741856230 0.503456380 0.338601780 0.529718480 0.523865480 0.423545710 0.566851140 0.408933400 0.233223100 0.532737900 0.558167900 0.191188950 0.446090220 0.699861100 0.214142420 0.386680130 0.517201630 0.585931250 0.574000370 0.387170120 0.623299770 0.724834750 0.386238950 0.580160800 0.448917250 0.247231160 0.549075520 0.314556620 0.313508950 0.647246730 0.345623190 0.315322040 0.351772430 0.586434470 0.599906600 0.283677650 0.528283610 0.516726090 0.436496730 0.601861380 0.507882540 0.436471110 0.618522570 0.326033230 0.535982840 0.610715840 0.381677720 0.586408520 0.509452640 0.319963650 0.568431720 0.739717950 0.374812580 0.651032810 0.774218330 0.316331540 0.213631500 0.454386290 0.592336190 0.208025210 0.407860130 0.406755390 0.140722350 0.485154700 0.720011360 0.592699260 0.370963130 0.290173550 0.688252350 0.391809830 0.264246060 0.525187130 0.271481550 0.226456770 0.351963860 0.520454440 0.360875430 0.346388530 0.604633400 0.396152910 0.381691670 0.604768530 0.590373440 0.348806750 0.405835590 0.509268930 0.341748940 0.430606200 0.622305120 0.393797450 0.443215350 0.568642450 0.490611390 0.496067290 0.391325750 0.445036270 0.462103400 0.331334330 0.448313310 0.451050390 0.448859060 0.467358450 0.615914430 0.513910410 0.468429620 0.619489020 0.314286910 0.231532270 0.576739140 0.638449900 0.204310690 0.560623040 0.486601500 0.184459840 0.373072010 0.714078200 0.222705720 0.475285800 0.765829290 0.257364560 0.350118140 0.523064330 0.176508540 0.342194720 0.543883940 0.235061440 0.422587960 0.370791170 0.180064050 0.431350750 0.384695410 0.139934090 0.534801200 0.734951560 0.112684440 0.471347130 0.686534920 0.662429890 0.618057440 0.368355710 0.628117400 0.637145190 0.276045670 0.538877720 0.659810150 0.377240620 0.628826890 0.515372520 0.505006550 0.570577720 0.506529470 0.522318560 0.597613730 0.582552440 0.551610330 0.636136080 0.794633570 0.521640930 0.676970200 0.730424260 0.512825000 0.622385960 0.711301030 0.551174480 0.557845860 0.785481550 0.371836550 0.668913810 0.809917840 0.341366010 0.532523320 0.446973730 0.218340850 0.609386800 0.465084870 0.169667520 0.569013280 0.263807760 0.374776740 0.512265450 0.352485640 0.356845330 0.656539510 0.351713930 0.412923440 0.651112320 0.274162030 0.287251290 0.701623130 0.432550000 0.294511190 0.691234420 0.394750840 0.196806840 0.502941360 0.294629850 0.185813900 0.542577840 0.236025590 0.192733200 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) 0.36185798 0.55619186 0.41329611 0.35746742 0.44445940 0.55862119 0.45456351 0.48650206 0.39428107 0.62901753 0.63639326 0.34970321 0.59673687 0.54199336 0.50207394 0.64138684 0.74185623 0.50345638 0.33860178 0.52971848 0.52386548 0.42354571 0.56685114 0.40893340 0.23322310 0.53273790 0.55816790 0.19118895 0.44609022 0.69986110 0.21414242 0.38668013 0.51720163 0.58593125 0.57400037 0.38717012 0.62329977 0.72483475 0.38623895 0.58016080 0.44891725 0.24723116 0.54907552 0.31455662 0.31350895 0.64724673 0.34562319 0.31532204 0.35177243 0.58643447 0.59990660 0.28367765 0.52828361 0.51672609 0.43649673 0.60186138 0.50788254 0.43647111 0.61852257 0.32603323 0.53598284 0.61071584 0.38167772 0.58640852 0.50945264 0.31996365 0.56843172 0.73971795 0.37481258 0.65103281 0.77421833 0.31633154 0.21363150 0.45438629 0.59233619 0.20802521 0.40786013 0.40675539 0.14072235 0.48515470 0.72001136 0.59269926 0.37096313 0.29017355 0.68825235 0.39180983 0.26424606 0.52518713 0.27148155 0.22645677 0.35196386 0.52045444 0.36087543 0.34638853 0.60463340 0.39615291 0.38169167 0.60476853 0.59037344 0.34880675 0.40583559 0.50926893 0.34174894 0.43060620 0.62230512 0.39379745 0.44321535 0.56864245 0.49061139 0.49606729 0.39132575 0.44503627 0.46210340 0.33133433 0.44831331 0.45105039 0.44885906 0.46735845 0.61591443 0.51391041 0.46842962 0.61948902 0.31428691 0.23153227 0.57673914 0.63844990 0.20431069 0.56062304 0.48660150 0.18445984 0.37307201 0.71407820 0.22270572 0.47528580 0.76582929 0.25736456 0.35011814 0.52306433 0.17650854 0.34219472 0.54388394 0.23506144 0.42258796 0.37079117 0.18006405 0.43135075 0.38469541 0.13993409 0.53480120 0.73495156 0.11268444 0.47134713 0.68653492 0.66242989 0.61805744 0.36835571 0.62811740 0.63714519 0.27604567 0.53887772 0.65981015 0.37724062 0.62882689 0.51537252 0.50500655 0.57057772 0.50652947 0.52231856 0.59761373 0.58255244 0.55161033 0.63613608 0.79463357 0.52164093 0.67697020 0.73042426 0.51282500 0.62238596 0.71130103 0.55117448 0.55784586 0.78548155 0.37183655 0.66891381 0.80991784 0.34136601 0.53252332 0.44697373 0.21834085 0.60938680 0.46508487 0.16966752 0.56901328 0.26380776 0.37477674 0.51226545 0.35248564 0.35684533 0.65653951 0.35171393 0.41292344 0.65111232 0.27416203 0.28725129 0.70162313 0.43255000 0.29451119 0.69123442 0.39475084 0.19680684 0.50294136 0.29462985 0.18581390 0.54257784 0.23602559 0.19273320 position of ions in cartesian coordinates (Angst): 10.85573940 11.12383720 6.19944165 10.72402260 8.88918800 8.37931785 13.63690530 9.73004120 5.91421605 18.87052590 12.72786520 5.24554815 17.90210610 10.83986720 7.53110910 19.24160520 14.83712460 7.55184570 10.15805340 10.59436960 7.85798220 12.70637130 11.33702280 6.13400100 6.99669300 10.65475800 8.37251850 5.73566850 8.92180440 10.49791650 6.42427260 7.73360260 7.75802445 17.57793750 11.48000740 5.80755180 18.69899310 14.49669500 5.79358425 17.40482400 8.97834500 3.70846740 16.47226560 6.29113240 4.70263425 19.41740190 6.91246380 4.72983060 10.55317290 11.72868940 8.99859900 8.51032950 10.56567220 7.75089135 13.09490190 12.03722760 7.61823810 13.09413330 12.37045140 4.89049845 16.07948520 12.21431680 5.72516580 17.59225560 10.18905280 4.79945475 17.05295160 14.79435900 5.62218870 19.53098430 15.48436660 4.74497310 6.40894500 9.08772580 8.88504285 6.24075630 8.15720260 6.10133085 4.22167050 9.70309400 10.80017040 17.78097780 7.41926260 4.35260325 20.64757050 7.83619660 3.96369090 15.75561390 5.42963100 3.39685155 10.55891580 10.40908880 5.41313145 10.39165590 12.09266800 5.94229365 11.45075010 12.09537060 8.85560160 10.46420250 8.11671180 7.63903395 10.25246820 8.61212400 9.33457680 11.81392350 8.86430700 8.52963675 14.71834170 9.92134580 5.86988625 13.35108810 9.24206800 4.97001495 13.44939930 9.02100780 6.73288590 14.02075350 12.31828860 7.70865615 14.05288860 12.38978040 4.71430365 6.94596810 11.53478280 9.57674850 6.12932070 11.21246080 7.29902250 5.53379520 7.46144020 10.71117300 6.68117160 9.50571600 11.48743935 7.72093680 7.00236280 7.84596495 5.29525620 6.84389440 8.15825910 7.05184320 8.45175920 5.56186755 5.40192150 8.62701500 5.77043115 4.19802270 10.69602400 11.02427340 3.38053320 9.42694260 10.29802380 19.87289670 12.36114880 5.52533565 18.84352200 12.74290380 4.14068505 16.16633160 13.19620300 5.65860930 18.86480670 10.30745040 7.57509825 17.11733160 10.13058940 7.83477840 17.92841190 11.65104880 8.27415495 19.08408240 15.89267140 7.82461395 20.30910600 14.60848520 7.69237500 18.67157880 14.22602060 8.26761720 16.73537580 15.70963100 5.57754825 20.06741430 16.19835680 5.12049015 15.97569960 8.93947460 3.27511275 18.28160400 9.30169740 2.54501280 17.07039840 5.27615520 5.62165110 15.36796350 7.04971280 5.35267995 19.69618530 7.03427860 6.19385160 19.53336960 5.48324060 4.30876935 21.04869390 8.65100000 4.41766785 20.73703260 7.89501680 2.95210260 15.08824080 5.89259700 2.78720850 16.27733520 4.72051180 2.89099800 -------------------------------------------------------------------------------------------------------- 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 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2391 Maximum index for augmentation-charges 4250 (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 : 322 total energy-change (2. order) : 0.1510362E+04 (-0.4352782E+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 = 15772.65131218 -Hartree energ DENC = -21290.54390054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93424710 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02032961 eigenvalues EBANDS = -1041.55011015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.36183039 eV energy without entropy = 1510.34150078 energy(sigma->0) = 1510.35505386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255956E+04 (-0.1178398E+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 = 15772.65131218 -Hartree energ DENC = -21290.54390054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93424710 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02691843 eigenvalues EBANDS = -2297.51313881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.40539055 eV energy without entropy = 254.37847212 energy(sigma->0) = 254.39641774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6117624E+03 (-0.6076150E+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 = 15772.65131218 -Hartree energ DENC = -21290.54390054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93424710 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02638328 eigenvalues EBANDS = -2909.27504766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.35705344 eV energy without entropy = -357.38343673 energy(sigma->0) = -357.36584787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7591990E+02 (-0.7559341E+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 = 15772.65131218 -Hartree energ DENC = -21290.54390054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93424710 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03423681 eigenvalues EBANDS = -2985.20280219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27695445 eV energy without entropy = -433.31119126 energy(sigma->0) = -433.28836672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1750335E+01 (-0.1747517E+01) number of electron 183.9999995 magnetization augmentation part 8.2890897 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -21290.54390054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93424710 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03448053 eigenvalues EBANDS = -2986.95338062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02728916 eV energy without entropy = -435.06176969 energy(sigma->0) = -435.03878267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4583925E+02 (-0.1492718E+02) number of electron 183.9999993 magnetization augmentation part 6.4039152 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 1.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -21716.21319275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23207707 PAW double counting = 10127.01396311 -9981.52098637 entropy T*S EENTRO = 0.04281807 eigenvalues EBANDS = -2535.63573324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18803633 eV energy without entropy = -389.23085440 energy(sigma->0) = -389.20230902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3434911E+01 (-0.1264084E+01) number of electron 183.9999994 magnetization augmentation part 6.1078007 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01 rms(prec ) = 0.10662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -21856.58229532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43468279 PAW double counting = 15043.92396095 -14899.16415325 entropy T*S EENTRO = 0.05276825 eigenvalues EBANDS = -2399.31110652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.75312533 eV energy without entropy = -385.80589358 energy(sigma->0) = -385.77071475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1400564E+01 (-0.3463942E+00) number of electron 183.9999993 magnetization augmentation part 6.2049185 magnetization Broyden mixing: rms(total) = 0.43419E+00 rms(broyden)= 0.43412E+00 rms(prec ) = 0.45295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 2.2399 1.0667 1.0667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -21926.32850389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.35527608 PAW double counting = 17238.06215654 -17093.51772530 entropy T*S EENTRO = 0.02027157 eigenvalues EBANDS = -2331.83705404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.35256125 eV energy without entropy = -384.37283283 energy(sigma->0) = -384.35931844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5774234E+00 (-0.7009588E-01) number of electron 183.9999993 magnetization augmentation part 6.1785983 magnetization Broyden mixing: rms(total) = 0.98340E-01 rms(broyden)= 0.98257E-01 rms(prec ) = 0.11824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 2.2942 1.0072 1.0072 1.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22006.31902648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45705472 PAW double counting = 18892.40796010 -18748.16364363 entropy T*S EENTRO = 0.02725748 eigenvalues EBANDS = -2255.07775778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77513781 eV energy without entropy = -383.80239529 energy(sigma->0) = -383.78422364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5687634E-01 (-0.1844607E-01) number of electron 183.9999993 magnetization augmentation part 6.1645919 magnetization Broyden mixing: rms(total) = 0.88370E-01 rms(broyden)= 0.88208E-01 rms(prec ) = 0.10404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2113 2.2845 1.2353 0.9469 0.9469 0.6431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22029.23532520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13340105 PAW double counting = 19012.88732221 -18868.61459053 entropy T*S EENTRO = 0.02708628 eigenvalues EBANDS = -2232.80917306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71826147 eV energy without entropy = -383.74534775 energy(sigma->0) = -383.72729023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1584809E-01 (-0.1257263E-01) number of electron 183.9999993 magnetization augmentation part 6.1627245 magnetization Broyden mixing: rms(total) = 0.61597E-01 rms(broyden)= 0.61437E-01 rms(prec ) = 0.77520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 2.1102 1.7965 1.1214 1.1214 0.8840 0.4368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22036.27089173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25411247 PAW double counting = 19010.06350710 -18865.76035153 entropy T*S EENTRO = 0.02671681 eigenvalues EBANDS = -2225.90852428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70241338 eV energy without entropy = -383.72913020 energy(sigma->0) = -383.71131899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2654495E-01 (-0.2021841E-02) number of electron 183.9999993 magnetization augmentation part 6.1655418 magnetization Broyden mixing: rms(total) = 0.37762E-01 rms(broyden)= 0.37747E-01 rms(prec ) = 0.52253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 2.5648 2.5648 1.0777 1.0777 0.8719 0.8098 0.5127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22054.89004280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55178837 PAW double counting = 18982.11002780 -18837.73223516 entropy T*S EENTRO = 0.02650985 eigenvalues EBANDS = -2207.63493427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67586843 eV energy without entropy = -383.70237828 energy(sigma->0) = -383.68470505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1701918E-01 (-0.2531011E-02) number of electron 183.9999993 magnetization augmentation part 6.1615017 magnetization Broyden mixing: rms(total) = 0.20611E-01 rms(broyden)= 0.20549E-01 rms(prec ) = 0.30877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 2.6842 2.6842 1.1778 1.1778 1.0326 1.0326 0.7871 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22077.44972417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95633763 PAW double counting = 18972.30724875 -18827.88235653 entropy T*S EENTRO = 0.02561506 eigenvalues EBANDS = -2185.50898777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65884925 eV energy without entropy = -383.68446432 energy(sigma->0) = -383.66738761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8762324E-02 (-0.2260991E-02) number of electron 183.9999993 magnetization augmentation part 6.1555564 magnetization Broyden mixing: rms(total) = 0.16780E-01 rms(broyden)= 0.16761E-01 rms(prec ) = 0.22769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 3.2515 2.5060 1.2480 1.2480 0.9865 0.9865 0.9305 0.8081 0.5184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22091.80133802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14310982 PAW double counting = 18953.76165073 -18809.33520625 entropy T*S EENTRO = 0.02674706 eigenvalues EBANDS = -2171.35559269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66761158 eV energy without entropy = -383.69435864 energy(sigma->0) = -383.67652727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6183608E-02 (-0.5097961E-03) number of electron 183.9999993 magnetization augmentation part 6.1569669 magnetization Broyden mixing: rms(total) = 0.12824E-01 rms(broyden)= 0.12810E-01 rms(prec ) = 0.17284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 3.4166 2.4197 1.7318 1.0750 1.0750 1.1653 1.1653 0.9526 0.6987 0.5247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22098.39531587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18715049 PAW double counting = 18937.48131500 -18793.03978194 entropy T*S EENTRO = 0.02594724 eigenvalues EBANDS = -2164.82612789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67379519 eV energy without entropy = -383.69974242 energy(sigma->0) = -383.68244426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1172794E-01 (-0.2879730E-03) number of electron 183.9999993 magnetization augmentation part 6.1572969 magnetization Broyden mixing: rms(total) = 0.70841E-02 rms(broyden)= 0.70796E-02 rms(prec ) = 0.10460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5630 4.8340 2.4553 2.4553 1.0110 1.0110 1.1048 1.1048 1.0169 0.9016 0.7764 0.5217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22105.11077508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23622958 PAW double counting = 18936.61709376 -18792.17427482 entropy T*S EENTRO = 0.02564750 eigenvalues EBANDS = -2158.17246185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68552313 eV energy without entropy = -383.71117063 energy(sigma->0) = -383.69407229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9226217E-02 (-0.2005237E-03) number of electron 183.9999993 magnetization augmentation part 6.1575636 magnetization Broyden mixing: rms(total) = 0.53836E-02 rms(broyden)= 0.53779E-02 rms(prec ) = 0.68988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6238 5.5991 2.6710 2.4046 1.1493 1.1493 1.1256 1.0534 1.0534 1.0060 1.0060 0.7453 0.5220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22111.26250088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25887660 PAW double counting = 18925.16348696 -18780.71406670 entropy T*S EENTRO = 0.02558395 eigenvalues EBANDS = -2152.05914706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69474934 eV energy without entropy = -383.72033330 energy(sigma->0) = -383.70327733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6969931E-02 (-0.1306229E-03) number of electron 183.9999993 magnetization augmentation part 6.1571336 magnetization Broyden mixing: rms(total) = 0.40357E-02 rms(broyden)= 0.40307E-02 rms(prec ) = 0.50318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6007 5.9132 2.7736 2.3960 1.2459 1.2459 1.1949 1.0085 1.0085 0.9767 0.9767 0.5223 0.8279 0.7195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22113.28094212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26167788 PAW double counting = 18926.65107586 -18782.20181081 entropy T*S EENTRO = 0.02565161 eigenvalues EBANDS = -2150.05038948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70171928 eV energy without entropy = -383.72737088 energy(sigma->0) = -383.71026981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5860897E-02 (-0.3283733E-04) number of electron 183.9999993 magnetization augmentation part 6.1566817 magnetization Broyden mixing: rms(total) = 0.24148E-02 rms(broyden)= 0.24142E-02 rms(prec ) = 0.32091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6962 6.6883 3.0744 2.2990 2.1103 1.0688 1.0688 1.2397 1.2397 1.0029 1.0029 0.5222 0.7402 0.8451 0.8451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22113.98469643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25423577 PAW double counting = 18931.94771102 -18787.49832687 entropy T*S EENTRO = 0.02557306 eigenvalues EBANDS = -2149.34509450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70758017 eV energy without entropy = -383.73315323 energy(sigma->0) = -383.71610453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5208725E-02 (-0.3860750E-04) number of electron 183.9999993 magnetization augmentation part 6.1568083 magnetization Broyden mixing: rms(total) = 0.15731E-02 rms(broyden)= 0.15715E-02 rms(prec ) = 0.20174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7727 7.4163 3.7111 2.3733 2.3733 1.0366 1.0366 1.2334 1.2334 1.0238 1.0238 1.1408 0.5222 0.8647 0.8647 0.7368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22114.61791591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24416557 PAW double counting = 18936.07815721 -18791.62720161 entropy T*S EENTRO = 0.02550580 eigenvalues EBANDS = -2148.70851774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71278890 eV energy without entropy = -383.73829470 energy(sigma->0) = -383.72129083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2596939E-02 (-0.1558632E-04) number of electron 183.9999993 magnetization augmentation part 6.1568520 magnetization Broyden mixing: rms(total) = 0.88241E-03 rms(broyden)= 0.88198E-03 rms(prec ) = 0.11610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7709 7.6428 3.9514 2.4329 2.4329 1.0409 1.0409 1.3147 1.3147 1.2208 0.5222 1.0181 1.0181 0.7356 0.8608 0.8936 0.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22114.86118741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23937196 PAW double counting = 18936.91135542 -18792.46035212 entropy T*S EENTRO = 0.02549645 eigenvalues EBANDS = -2148.46308792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71538584 eV energy without entropy = -383.74088229 energy(sigma->0) = -383.72388466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9459641E-03 (-0.4300938E-05) number of electron 183.9999993 magnetization augmentation part 6.1567708 magnetization Broyden mixing: rms(total) = 0.66848E-03 rms(broyden)= 0.66806E-03 rms(prec ) = 0.86835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8090 7.9220 4.3078 2.5281 2.5281 1.5177 1.5177 1.0293 1.0293 0.5222 1.0734 1.0734 1.0635 1.0635 1.0661 0.7397 0.8857 0.8857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22114.88629172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23783235 PAW double counting = 18935.92533091 -18791.47432761 entropy T*S EENTRO = 0.02547891 eigenvalues EBANDS = -2148.43737242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71633180 eV energy without entropy = -383.74181071 energy(sigma->0) = -383.72482477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.8166645E-03 (-0.3311479E-05) number of electron 183.9999993 magnetization augmentation part 6.1567797 magnetization Broyden mixing: rms(total) = 0.29175E-03 rms(broyden)= 0.29159E-03 rms(prec ) = 0.43888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8537 8.2864 4.9683 2.7259 2.5962 2.0310 1.0301 1.0301 1.2480 1.2480 1.1134 1.1134 0.5222 1.0110 1.0110 0.7381 0.9205 0.9205 0.8527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22114.87556022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23615443 PAW double counting = 18934.98771202 -18790.53668377 entropy T*S EENTRO = 0.02547161 eigenvalues EBANDS = -2148.44726031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71714847 eV energy without entropy = -383.74262007 energy(sigma->0) = -383.72563900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3156605E-03 (-0.1325950E-05) number of electron 183.9999993 magnetization augmentation part 6.1567662 magnetization Broyden mixing: rms(total) = 0.26251E-03 rms(broyden)= 0.26232E-03 rms(prec ) = 0.33962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8519 8.3808 5.2063 2.8478 2.5368 2.0742 1.4007 1.4007 1.0195 1.0195 1.0790 1.0790 0.5222 1.1616 1.0299 1.0299 0.9001 0.9001 0.7393 0.8589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22114.89651014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23652101 PAW double counting = 18934.76829133 -18790.31738973 entropy T*S EENTRO = 0.02546351 eigenvalues EBANDS = -2148.42685789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71746413 eV energy without entropy = -383.74292764 energy(sigma->0) = -383.72595196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1399992E-03 (-0.4607135E-06) number of electron 183.9999993 magnetization augmentation part 6.1567455 magnetization Broyden mixing: rms(total) = 0.14050E-03 rms(broyden)= 0.14039E-03 rms(prec ) = 0.20285E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8991 8.5227 5.6285 3.1472 2.5088 2.1486 2.1486 1.0258 1.0258 1.2813 1.2813 1.1199 1.1199 0.5222 1.0196 1.0196 0.9439 0.9439 0.9832 0.7389 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22114.89886565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23674317 PAW double counting = 18934.87942028 -18790.42861800 entropy T*S EENTRO = 0.02545874 eigenvalues EBANDS = -2148.42476044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71760413 eV energy without entropy = -383.74306286 energy(sigma->0) = -383.72609037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1081197E-03 (-0.4232652E-06) number of electron 183.9999993 magnetization augmentation part 6.1567299 magnetization Broyden mixing: rms(total) = 0.15144E-03 rms(broyden)= 0.15136E-03 rms(prec ) = 0.17452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9062 8.6521 5.9092 3.4751 2.4998 2.3346 1.9019 1.0248 1.0248 1.2669 1.2669 1.2257 1.2257 0.5222 1.0356 1.0356 1.1080 1.1080 0.7389 0.9074 0.9074 0.8589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22114.90158158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23685221 PAW double counting = 18934.89992745 -18790.44911634 entropy T*S EENTRO = 0.02545615 eigenvalues EBANDS = -2148.42226791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71771225 eV energy without entropy = -383.74316839 energy(sigma->0) = -383.72619763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3146463E-04 (-0.1642740E-06) number of electron 183.9999993 magnetization augmentation part 6.1567375 magnetization Broyden mixing: rms(total) = 0.85007E-04 rms(broyden)= 0.84972E-04 rms(prec ) = 0.10258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9289 8.7447 6.2623 3.8615 2.5320 2.5320 1.7558 1.7558 1.0280 1.0280 1.3322 1.3322 0.5222 1.0543 1.0543 1.1447 1.1447 0.9387 0.9387 0.7389 0.9325 0.9325 0.8703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22114.89586010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23662272 PAW double counting = 18934.77041718 -18790.31953132 entropy T*S EENTRO = 0.02545418 eigenvalues EBANDS = -2148.42786416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71774371 eV energy without entropy = -383.74319790 energy(sigma->0) = -383.72622844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2185211E-04 (-0.1430816E-06) number of electron 183.9999993 magnetization augmentation part 6.1567644 magnetization Broyden mixing: rms(total) = 0.10429E-03 rms(broyden)= 0.10422E-03 rms(prec ) = 0.11214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9161 8.8100 6.4988 4.0690 2.5702 2.5702 1.9916 1.3315 1.3315 1.0278 1.0278 1.3697 1.1087 1.1087 1.2036 1.2036 0.5222 1.0279 1.0279 0.8936 0.8936 0.7388 0.9020 0.8416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22114.89191480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23657057 PAW double counting = 18934.81588690 -18790.36495455 entropy T*S EENTRO = 0.02545311 eigenvalues EBANDS = -2148.43182459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71776556 eV energy without entropy = -383.74321868 energy(sigma->0) = -383.72624993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5027056E-05 (-0.3749007E-07) number of electron 183.9999993 magnetization augmentation part 6.1567644 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.65131218 -Hartree energ DENC = -22114.89402858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23667372 PAW double counting = 18934.89265374 -18790.44174814 entropy T*S EENTRO = 0.02545249 eigenvalues EBANDS = -2148.42979161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71777059 eV energy without entropy = -383.74322308 energy(sigma->0) = -383.72625475 -------------------------------------------------------------------------------------------------------- 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 -57.2224 2 -57.2400 3 -57.3895 4 -58.0313 5 -57.9404 6 -58.3386 7 -92.8637 8 -92.9520 9 -93.0306 10 -92.7949 11 -92.7622 12 -93.6592 13 -93.9242 14 -93.5036 15 -93.1810 16 -93.2661 17 -79.1881 18 -79.6197 19 -79.9004 20 -79.5217 21 -80.1138 22 -80.2222 23 -80.8867 24 -80.5955 25 -71.9047 26 -72.1268 27 -72.2807 28 -72.3315 29 -72.7757 30 -72.6065 31 -41.3271 32 -41.2420 33 -43.2696 34 -41.0492 35 -41.0127 36 -41.0844 37 -41.2210 38 -41.2079 39 -41.2095 40 -44.2192 41 -43.7469 42 -39.8245 43 -39.7335 44 -39.8425 45 -39.8303 46 -39.7496 47 -39.7839 48 -42.8491 49 -42.8792 50 -42.9756 51 -42.9970 52 -42.1274 53 -42.0533 54 -43.9738 55 -41.7353 56 -41.6924 57 -41.7761 58 -42.1521 59 -42.1230 60 -42.1027 61 -45.1888 62 -45.0191 63 -40.2431 64 -40.2081 65 -40.2305 66 -40.1935 67 -40.1887 68 -40.1963 69 -43.5058 70 -43.4583 71 -43.3149 72 -43.3344 E-fermi : -5.1332 XC(G=0): -1.0303 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4060 2.00000 2 -24.8707 2.00000 3 -24.6267 2.00000 4 -24.4036 2.00000 5 -24.1140 2.00000 6 -23.9223 2.00000 7 -23.7953 2.00000 8 -23.3887 2.00000 9 -20.9517 2.00000 10 -20.7383 2.00000 11 -20.4532 2.00000 12 -20.2811 2.00000 13 -19.9742 2.00000 14 -19.4684 2.00000 15 -17.6374 2.00000 16 -17.1639 2.00000 17 -16.8014 2.00000 18 -16.7663 2.00000 19 -16.3221 2.00000 20 -15.9912 2.00000 21 -14.2176 2.00000 22 -13.8115 2.00000 23 -13.4257 2.00000 24 -13.1488 2.00000 25 -12.9641 2.00000 26 -12.7390 2.00000 27 -12.7190 2.00000 28 -12.6765 2.00000 29 -12.1409 2.00000 30 -12.1080 2.00000 31 -11.9061 2.00000 32 -11.7418 2.00000 33 -11.7230 2.00000 34 -11.4596 2.00000 35 -11.3630 2.00000 36 -11.2675 2.00000 37 -11.0110 2.00000 38 -10.5964 2.00000 39 -10.4251 2.00000 40 -10.3491 2.00000 41 -10.2037 2.00000 42 -10.0816 2.00000 43 -9.9773 2.00000 44 -9.8235 2.00000 45 -9.8099 2.00000 46 -9.7302 2.00000 47 -9.6230 2.00000 48 -9.5655 2.00000 49 -9.5346 2.00000 50 -9.5073 2.00000 51 -9.3599 2.00000 52 -9.2245 2.00000 53 -9.1763 2.00000 54 -9.0938 2.00000 55 -8.9767 2.00000 56 -8.9345 2.00000 57 -8.8933 2.00000 58 -8.8831 2.00000 59 -8.7606 2.00000 60 -8.5931 2.00000 61 -8.4725 2.00000 62 -8.4537 2.00000 63 -8.4194 2.00000 64 -8.3463 2.00000 65 -8.2761 2.00000 66 -8.1916 2.00000 67 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0.56177 0.48616 0.58070 augment 8.16307 9.79504 13.55805 -1.37123 -1.08563 -0.16625 Kinetic 2690.04485 2729.75056 2790.29924 -25.52531 -26.87479 -4.85094 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1788200 -11.3748338 -11.5749288 0.2912618 0.1682901 0.1434816 in kB -1.9900502 -2.0249445 -2.0605654 0.0518503 0.0299589 0.0255425 external PRESSURE = -2.0251867 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 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0.070636 19.41740 6.91246 4.72983 0.027040 -0.039769 0.061606 10.55317 11.72869 8.99860 0.045666 0.019278 -0.000433 8.51033 10.56567 7.75089 -0.047236 0.029496 0.009649 13.09490 12.03723 7.61824 -0.000744 -0.030895 -0.011201 13.09413 12.37045 4.89050 -0.028580 -0.032060 0.011366 16.07949 12.21432 5.72517 0.015551 0.030101 -0.000853 17.59226 10.18905 4.79945 -0.005629 0.025756 0.032551 17.05295 14.79436 5.62219 0.008188 -0.013301 0.001608 19.53098 15.48437 4.74497 -0.020918 -0.026204 -0.000155 6.40894 9.08773 8.88504 0.038991 0.083790 -0.010236 6.24076 8.15720 6.10133 0.057198 -0.017857 -0.011156 4.22167 9.70309 10.80017 0.027645 0.013714 0.027981 17.78098 7.41926 4.35260 -0.021698 -0.078122 0.015462 20.64757 7.83620 3.96369 0.009410 0.022409 -0.073865 15.75561 5.42963 3.39685 0.031736 0.036042 0.066417 10.55892 10.40909 5.41313 -0.010591 0.001697 0.011145 10.39166 12.09267 5.94229 -0.001499 -0.016042 0.002853 11.45075 12.09537 8.85560 -0.020964 -0.014949 0.006874 10.46420 8.11671 7.63903 -0.007213 0.013840 0.004651 10.25247 8.61212 9.33458 -0.009802 0.003046 -0.002644 11.81392 8.86431 8.52964 0.002160 0.001761 0.003937 14.71834 9.92135 5.86989 0.004952 -0.014209 0.005301 13.35109 9.24207 4.97001 -0.012705 -0.005881 -0.000079 13.44940 9.02101 6.73289 -0.016857 -0.009643 0.011188 14.02075 12.31829 7.70866 0.016370 -0.011151 0.005781 14.05289 12.38978 4.71430 0.058618 -0.013185 -0.021364 6.94597 11.53478 9.57675 0.005228 0.038274 0.020466 6.12932 11.21246 7.29902 -0.013340 0.032510 -0.029698 5.53380 7.46144 10.71117 0.006568 -0.024531 0.008377 6.68117 9.50572 11.48744 0.018165 0.008513 0.022881 7.72094 7.00236 7.84596 0.023568 -0.021970 -0.008201 5.29526 6.84389 8.15826 -0.005157 -0.010540 0.004909 7.05184 8.45176 5.56187 -0.031419 -0.003870 0.023672 5.40192 8.62702 5.77043 -0.007530 0.009138 -0.000540 4.19802 10.69602 11.02427 0.006999 -0.031182 -0.011912 3.38053 9.42694 10.29802 0.012896 0.001332 0.001919 19.87290 12.36115 5.52534 0.005931 0.007112 -0.006460 18.84352 12.74290 4.14069 0.004455 0.002647 0.004480 16.16633 13.19620 5.65861 0.005420 -0.004801 0.001270 18.86481 10.30745 7.57510 -0.004515 0.001307 0.007033 17.11733 10.13059 7.83478 -0.011689 0.004561 -0.000434 17.92841 11.65105 8.27415 -0.006473 0.007376 0.002743 19.08408 15.89267 7.82461 -0.000168 -0.001856 0.000161 20.30911 14.60849 7.69237 0.002830 -0.001390 0.005232 18.67158 14.22602 8.26762 -0.002322 -0.001551 0.000773 16.73538 15.70963 5.57755 -0.003280 0.006170 0.000192 20.06741 16.19836 5.12049 0.013485 0.019461 0.006617 15.97570 8.93947 3.27511 0.007242 -0.012908 0.003990 18.28160 9.30170 2.54501 -0.009635 -0.011638 0.019787 17.07040 5.27616 5.62165 -0.005601 0.005958 -0.018750 15.36796 7.04971 5.35268 0.005892 -0.006868 -0.013114 19.69619 7.03428 6.19385 -0.009635 0.002232 -0.021830 19.53337 5.48324 4.30877 -0.004463 0.016488 -0.002083 21.04869 8.65100 4.41767 0.010051 0.005909 0.008339 20.73703 7.89502 2.95210 -0.001940 -0.001400 0.039000 15.08824 5.89260 2.78721 -0.058805 0.023554 -0.051273 16.27734 4.72051 2.89100 0.035118 -0.062568 -0.049325 ----------------------------------------------------------------------------------- total drift: 0.038370 0.024271 -0.027491 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7177705893 eV energy without entropy= -383.7432230805 energy(sigma->0) = -383.72625475 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.495 0.013 2.178 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.196 4 0.671 1.494 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.673 0.960 0.315 1.949 9 0.673 0.964 0.273 1.910 10 0.679 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.333 1.953 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.279 1.916 15 0.678 0.982 0.236 1.896 16 0.679 0.980 0.239 1.898 17 1.245 2.945 0.011 4.201 18 1.233 2.979 0.004 4.217 19 1.244 2.944 0.010 4.198 20 1.247 2.940 0.011 4.198 21 1.244 2.946 0.010 4.200 22 1.230 2.989 0.004 4.223 23 1.240 2.956 0.010 4.206 24 1.245 2.945 0.010 4.200 25 0.975 2.187 0.006 3.168 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.209 28 0.974 2.197 0.006 3.178 29 0.960 2.243 0.014 3.216 30 0.964 2.238 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.153 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.08 55.79 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 299.409 User time (sec): 294.670 System time (sec): 4.738 Elapsed time (sec): 299.419 Maximum memory used (kb): 2864756. Average memory used (kb): N/A Minor page faults: 230443 Major page faults: 0 Voluntary context switches: 3852