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 02:47:54 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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.546 0.584 0.485- 56 1.09 55 1.10 57 1.10 12 1.86 6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.473 0.368- 45 1.50 44 1.50 27 1.72 25 1.74 11 0.381 0.421 0.495- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.602 0.577 0.430- 22 1.64 21 1.66 5 1.86 4 1.86 13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.597 0.585 0.321- 54 0.98 12 1.66 22 0.620 0.501 0.453- 14 1.64 12 1.64 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.684 0.768 0.448- 62 0.97 13 1.67 25 0.400 0.475 0.412- 10 1.74 9 1.75 11 1.75 26 0.352 0.459 0.580- 48 1.02 49 1.02 11 1.73 27 0.471 0.555 0.367- 50 1.01 51 1.02 10 1.72 28 0.585 0.371 0.444- 14 1.74 15 1.75 16 1.76 29 0.595 0.387 0.637- 70 1.01 69 1.01 16 1.72 30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.73 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.480 0.423 0.422- 10 1.50 45 0.457 0.454 0.271- 10 1.50 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.624- 26 1.02 50 0.498 0.567 0.330- 27 1.01 51 0.475 0.577 0.428- 27 1.02 52 0.635 0.641 0.550- 4 1.10 53 0.674 0.622 0.465- 4 1.10 54 0.609 0.627 0.298- 21 0.98 55 0.545 0.574 0.557- 5 1.10 56 0.529 0.543 0.453- 5 1.09 57 0.530 0.631 0.469- 5 1.10 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.640 0.753 0.284- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.642 0.419 0.329- 14 1.49 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.418 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.01 70 0.622 0.358 0.650- 29 1.01 71 0.625 0.271 0.273- 30 1.02 72 0.610 0.222 0.359- 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) 0.221047910 0.525781300 0.335667930 0.273008830 0.395596620 0.286848120 0.142804800 0.454564860 0.236926310 0.640442990 0.640756970 0.477013520 0.546348140 0.583939120 0.485049480 0.589243140 0.777090830 0.476836640 0.274984220 0.488814380 0.293891440 0.174386620 0.534259680 0.254687410 0.366283970 0.538171490 0.369647810 0.454104510 0.472730020 0.367814150 0.380563450 0.420547620 0.494767760 0.601752600 0.577053160 0.430498990 0.636935970 0.726917420 0.431990500 0.630058210 0.423292270 0.425435530 0.565088490 0.322114210 0.355061940 0.559982590 0.367969120 0.550209330 0.287543140 0.521817520 0.195995410 0.314803820 0.509233610 0.364816460 0.198865590 0.560244860 0.160426040 0.138993310 0.595330240 0.281650020 0.596775100 0.584795290 0.321045400 0.619707570 0.501237570 0.453209040 0.632572450 0.715838910 0.321634550 0.684476800 0.768239650 0.447724210 0.400296520 0.474532720 0.411768550 0.351570060 0.458655030 0.580101210 0.471460300 0.554739810 0.366964970 0.584619100 0.371374500 0.443636250 0.595368560 0.386818820 0.636852270 0.600019030 0.259335220 0.317550770 0.209427880 0.497173510 0.394147480 0.228899810 0.576623910 0.359822070 0.262041690 0.542002310 0.165272760 0.267841480 0.372601230 0.352683950 0.304725610 0.376551710 0.260079180 0.246228370 0.378527640 0.242135440 0.116287680 0.460771280 0.186874370 0.127262820 0.436838980 0.299118750 0.165194570 0.414738720 0.213319870 0.180322730 0.583218540 0.117178430 0.110608590 0.582980450 0.307714510 0.382693280 0.557920750 0.279955400 0.365348040 0.596814570 0.431005590 0.479558680 0.422513240 0.422227960 0.457486390 0.454165710 0.271302910 0.349295320 0.371632250 0.454169980 0.420286290 0.386688260 0.533494190 0.319973710 0.475218870 0.568761400 0.367660630 0.489176560 0.623902620 0.498312240 0.567085220 0.329581720 0.475304260 0.576526980 0.428031920 0.635086240 0.641472660 0.549721530 0.674237600 0.621746140 0.464677910 0.609396280 0.626539590 0.297862710 0.544813900 0.573943390 0.556861850 0.528581200 0.542675940 0.453402720 0.529511150 0.631306630 0.469048690 0.588473450 0.827539240 0.447453200 0.591273180 0.782671020 0.549777610 0.557147930 0.753024380 0.461681480 0.640499140 0.753273810 0.283684450 0.684772100 0.803181270 0.492439010 0.641504030 0.418557940 0.328780600 0.669211710 0.403257690 0.480366700 0.523361690 0.290204070 0.388025000 0.556925750 0.365005490 0.275753210 0.522917250 0.417503810 0.557144850 0.542753290 0.298610820 0.561874700 0.601713460 0.435317500 0.652055110 0.622234950 0.357751280 0.650268630 0.624746390 0.270573160 0.273451550 0.609649300 0.221583620 0.358974120 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) 0.22104791 0.52578130 0.33566793 0.27300883 0.39559662 0.28684812 0.14280480 0.45456486 0.23692631 0.64044299 0.64075697 0.47701352 0.54634814 0.58393912 0.48504948 0.58924314 0.77709083 0.47683664 0.27498422 0.48881438 0.29389144 0.17438662 0.53425968 0.25468741 0.36628397 0.53817149 0.36964781 0.45410451 0.47273002 0.36781415 0.38056345 0.42054762 0.49476776 0.60175260 0.57705316 0.43049899 0.63693597 0.72691742 0.43199050 0.63005821 0.42329227 0.42543553 0.56508849 0.32211421 0.35506194 0.55998259 0.36796912 0.55020933 0.28754314 0.52181752 0.19599541 0.31480382 0.50923361 0.36481646 0.19886559 0.56024486 0.16042604 0.13899331 0.59533024 0.28165002 0.59677510 0.58479529 0.32104540 0.61970757 0.50123757 0.45320904 0.63257245 0.71583891 0.32163455 0.68447680 0.76823965 0.44772421 0.40029652 0.47453272 0.41176855 0.35157006 0.45865503 0.58010121 0.47146030 0.55473981 0.36696497 0.58461910 0.37137450 0.44363625 0.59536856 0.38681882 0.63685227 0.60001903 0.25933522 0.31755077 0.20942788 0.49717351 0.39414748 0.22889981 0.57662391 0.35982207 0.26204169 0.54200231 0.16527276 0.26784148 0.37260123 0.35268395 0.30472561 0.37655171 0.26007918 0.24622837 0.37852764 0.24213544 0.11628768 0.46077128 0.18687437 0.12726282 0.43683898 0.29911875 0.16519457 0.41473872 0.21331987 0.18032273 0.58321854 0.11717843 0.11060859 0.58298045 0.30771451 0.38269328 0.55792075 0.27995540 0.36534804 0.59681457 0.43100559 0.47955868 0.42251324 0.42222796 0.45748639 0.45416571 0.27130291 0.34929532 0.37163225 0.45416998 0.42028629 0.38668826 0.53349419 0.31997371 0.47521887 0.56876140 0.36766063 0.48917656 0.62390262 0.49831224 0.56708522 0.32958172 0.47530426 0.57652698 0.42803192 0.63508624 0.64147266 0.54972153 0.67423760 0.62174614 0.46467791 0.60939628 0.62653959 0.29786271 0.54481390 0.57394339 0.55686185 0.52858120 0.54267594 0.45340272 0.52951115 0.63130663 0.46904869 0.58847345 0.82753924 0.44745320 0.59127318 0.78267102 0.54977761 0.55714793 0.75302438 0.46168148 0.64049914 0.75327381 0.28368445 0.68477210 0.80318127 0.49243901 0.64150403 0.41855794 0.32878060 0.66921171 0.40325769 0.48036670 0.52336169 0.29020407 0.38802500 0.55692575 0.36500549 0.27575321 0.52291725 0.41750381 0.55714485 0.54275329 0.29861082 0.56187470 0.60171346 0.43531750 0.65205511 0.62223495 0.35775128 0.65026863 0.62474639 0.27057316 0.27345155 0.60964930 0.22158362 0.35897412 position of ions in cartesian coordinates (Angst): 6.63143730 10.51562600 5.03501895 8.19026490 7.91193240 4.30272180 4.28414400 9.09129720 3.55389465 19.21328970 12.81513940 7.15520280 16.39044420 11.67878240 7.27574220 17.67729420 15.54181660 7.15254960 8.24952660 9.77628760 4.40837160 5.23159860 10.68519360 3.82031115 10.98851910 10.76342980 5.54471715 13.62313530 9.45460040 5.51721225 11.41690350 8.41095240 7.42151640 18.05257800 11.54106320 6.45748485 19.10807910 14.53834840 6.47985750 18.90174630 8.46584540 6.38153295 16.95265470 6.44228420 5.32592910 16.79947770 7.35938240 8.25313995 8.62629420 10.43635040 2.93993115 9.44411460 10.18467220 5.47224690 5.96596770 11.20489720 2.40639060 4.16979930 11.90660480 4.22475030 17.90325300 11.69590580 4.81568100 18.59122710 10.02475140 6.79813560 18.97717350 14.31677820 4.82451825 20.53430400 15.36479300 6.71586315 12.00889560 9.49065440 6.17652825 10.54710180 9.17310060 8.70151815 14.14380900 11.09479620 5.50447455 17.53857300 7.42749000 6.65454375 17.86105680 7.73637640 9.55278405 18.00057090 5.18670440 4.76326155 6.28283640 9.94347020 5.91221220 6.86699430 11.53247820 5.39733105 7.86125070 10.84004620 2.47909140 8.03524440 7.45202460 5.29025925 9.14176830 7.53103420 3.90118770 7.38685110 7.57055280 3.63203160 3.48863040 9.21542560 2.80311555 3.81788460 8.73677960 4.48678125 4.95583710 8.29477440 3.19979805 5.40968190 11.66437080 1.75767645 3.31825770 11.65960900 4.61571765 11.48079840 11.15841500 4.19933100 10.96044120 11.93629140 6.46508385 14.38676040 8.45026480 6.33341940 13.72459170 9.08331420 4.06954365 10.47885960 7.43264500 6.81254970 12.60858870 7.73376520 8.00241285 9.59921130 9.50437740 8.53142100 11.02981890 9.78353120 9.35853930 14.94936720 11.34170440 4.94372580 14.25912780 11.53053960 6.42047880 19.05258720 12.82945320 8.24582295 20.22712800 12.43492280 6.97016865 18.28188840 12.53079180 4.46794065 16.34441700 11.47886780 8.35292775 15.85743600 10.85351880 6.80104080 15.88533450 12.62613260 7.03573035 17.65420350 16.55078480 6.71179800 17.73819540 15.65342040 8.24666415 16.71443790 15.06048760 6.92522220 19.21497420 15.06547620 4.25526675 20.54316300 16.06362540 7.38658515 19.24512090 8.37115880 4.93170900 20.07635130 8.06515380 7.20550050 15.70085070 5.80408140 5.82037500 16.70777250 7.30010980 4.13629815 15.68751750 8.35007620 8.35717275 16.28259870 5.97221640 8.42812050 18.05140380 8.70635000 9.78082665 18.66704850 7.15502560 9.75402945 18.74239170 5.41146320 4.10177325 18.28947900 4.43167240 5.38461180 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2386 Maximum index for augmentation-charges 1434 (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) : 0.1452670E+04 (-0.4425451E+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 = 15335.54306165 -Hartree energ DENC = -20848.83470968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.61497609 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03534976 eigenvalues EBANDS = -1104.46785289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.67007759 eV energy without entropy = 1452.70542735 energy(sigma->0) = 1452.68186084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222748E+04 (-0.1147416E+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 = 15335.54306165 -Hartree energ DENC = -20848.83470968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.61497609 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05547198 eigenvalues EBANDS = -2327.30663588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.92211634 eV energy without entropy = 229.86664436 energy(sigma->0) = 229.90362568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5903818E+03 (-0.5868307E+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 = 15335.54306165 -Hartree energ DENC = -20848.83470968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.61497609 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03139082 eigenvalues EBANDS = -2917.66434198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.45967092 eV energy without entropy = -360.49106174 energy(sigma->0) = -360.47013453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7231486E+02 (-0.7202948E+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 = 15335.54306165 -Hartree energ DENC = -20848.83470968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.61497609 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03735234 eigenvalues EBANDS = -2989.98516265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.77453007 eV energy without entropy = -432.81188241 energy(sigma->0) = -432.78698085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1642623E+01 (-0.1639852E+01) number of electron 184.0000026 magnetization augmentation part 8.2816528 magnetization Broyden mixing: rms(total) = 0.42674E+01 rms(broyden)= 0.42650E+01 rms(prec ) = 0.44268E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -20848.83470968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.61497609 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03779783 eigenvalues EBANDS = -2991.62823151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.41715344 eV energy without entropy = -434.45495127 energy(sigma->0) = -434.42975272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4581029E+02 (-0.1473528E+02) number of electron 184.0000019 magnetization augmentation part 6.3914294 magnetization Broyden mixing: rms(total) = 0.20848E+01 rms(broyden)= 0.20840E+01 rms(prec ) = 0.21229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21276.72236906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.81945077 PAW double counting = 10144.97604981 -9999.48942177 entropy T*S EENTRO = 0.03501891 eigenvalues EBANDS = -2538.01035945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.60686354 eV energy without entropy = -388.64188246 energy(sigma->0) = -388.61853652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3455974E+01 (-0.1308080E+01) number of electron 184.0000019 magnetization augmentation part 6.1004794 magnetization Broyden mixing: rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 1.2907 1.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21420.15328716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.99909935 PAW double counting = 15089.82782262 -14945.07579972 entropy T*S EENTRO = 0.01845441 eigenvalues EBANDS = -2398.55194670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.15088996 eV energy without entropy = -385.16934437 energy(sigma->0) = -385.15704143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1462544E+01 (-0.1823404E+00) number of electron 184.0000018 magnetization augmentation part 6.1939150 magnetization Broyden mixing: rms(total) = 0.42849E+00 rms(broyden)= 0.42843E+00 rms(prec ) = 0.44815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 2.2733 1.0760 1.0760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21494.44759714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.96080143 PAW double counting = 17335.94724437 -17191.41145723 entropy T*S EENTRO = 0.04940118 eigenvalues EBANDS = -2326.57150623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68834637 eV energy without entropy = -383.73774755 energy(sigma->0) = -383.70481343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5304367E+00 (-0.1364470E+00) number of electron 184.0000018 magnetization augmentation part 6.1702252 magnetization Broyden mixing: rms(total) = 0.10690E+00 rms(broyden)= 0.10677E+00 rms(prec ) = 0.12677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 2.3275 1.0624 1.0624 0.8513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21578.85879307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06610158 PAW double counting = 19007.09879405 -18862.86662248 entropy T*S EENTRO = 0.02600389 eigenvalues EBANDS = -2245.40816088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15790966 eV energy without entropy = -383.18391355 energy(sigma->0) = -383.16657763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6583862E-01 (-0.1173772E-01) number of electron 184.0000018 magnetization augmentation part 6.1579108 magnetization Broyden mixing: rms(total) = 0.81407E-01 rms(broyden)= 0.81386E-01 rms(prec ) = 0.98246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 2.2617 1.3180 0.8906 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21598.54100305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62534012 PAW double counting = 19105.81232718 -18961.56205157 entropy T*S EENTRO = 0.03038381 eigenvalues EBANDS = -2226.24183477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09207104 eV energy without entropy = -383.12245485 energy(sigma->0) = -383.10219898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4319808E-01 (-0.7621379E-02) number of electron 184.0000018 magnetization augmentation part 6.1564061 magnetization Broyden mixing: rms(total) = 0.50540E-01 rms(broyden)= 0.50516E-01 rms(prec ) = 0.67029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 1.9870 1.9870 1.1556 1.1556 0.8803 0.8803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21615.96678708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88038754 PAW double counting = 19086.71025196 -18942.38710191 entropy T*S EENTRO = 0.04305370 eigenvalues EBANDS = -2209.11344442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04887297 eV energy without entropy = -383.09192667 energy(sigma->0) = -383.06322420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.9288320E-02 (-0.6662378E-02) number of electron 184.0000018 magnetization augmentation part 6.1524604 magnetization Broyden mixing: rms(total) = 0.97898E-01 rms(broyden)= 0.97720E-01 rms(prec ) = 0.11079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2283 2.1482 2.1482 1.0682 1.0682 0.8482 0.8482 0.4690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21633.20995415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17631360 PAW double counting = 19073.73282239 -18929.36747483 entropy T*S EENTRO = 0.04358374 eigenvalues EBANDS = -2192.19964264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03958465 eV energy without entropy = -383.08316839 energy(sigma->0) = -383.05411256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1590221E-01 (-0.1551166E-01) number of electron 184.0000018 magnetization augmentation part 6.1541650 magnetization Broyden mixing: rms(total) = 0.33884E-01 rms(broyden)= 0.33537E-01 rms(prec ) = 0.46032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2347 2.3934 2.3934 1.1118 1.1118 0.8403 0.8189 0.8189 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21638.73300455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25941610 PAW double counting = 19069.49174251 -18925.11496551 entropy T*S EENTRO = 0.04353064 eigenvalues EBANDS = -2186.75516887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02368243 eV energy without entropy = -383.06721307 energy(sigma->0) = -383.03819265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3117483E-02 (-0.1773875E-02) number of electron 184.0000018 magnetization augmentation part 6.1508671 magnetization Broyden mixing: rms(total) = 0.31796E-01 rms(broyden)= 0.31737E-01 rms(prec ) = 0.40760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 2.6371 2.6371 1.1632 1.1632 1.0036 0.9314 0.9314 0.4977 0.3516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21651.51413652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45290632 PAW double counting = 19064.11804841 -18919.71725440 entropy T*S EENTRO = 0.04259706 eigenvalues EBANDS = -2174.18749307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02056495 eV energy without entropy = -383.06316202 energy(sigma->0) = -383.03476397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1351509E-03 (-0.7008366E-03) number of electron 184.0000018 magnetization augmentation part 6.1500869 magnetization Broyden mixing: rms(total) = 0.17043E-01 rms(broyden)= 0.17012E-01 rms(prec ) = 0.24195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 3.0713 2.5643 1.1708 1.1708 0.9570 0.9570 0.9713 0.8803 0.3989 0.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21663.86811658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62034966 PAW double counting = 19056.50796806 -18912.09110917 entropy T*S EENTRO = 0.04355409 eigenvalues EBANDS = -2162.01811341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02070010 eV energy without entropy = -383.06425419 energy(sigma->0) = -383.03521813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5799058E-02 (-0.3419510E-03) number of electron 184.0000018 magnetization augmentation part 6.1490728 magnetization Broyden mixing: rms(total) = 0.13856E-01 rms(broyden)= 0.13854E-01 rms(prec ) = 0.19272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 3.6893 2.5195 1.4196 1.4196 0.9921 0.9921 1.0129 1.0129 0.8916 0.4408 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21671.28216237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69009948 PAW double counting = 19042.18686037 -18897.76241862 entropy T*S EENTRO = 0.04396353 eigenvalues EBANDS = -2154.68760880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02649916 eV energy without entropy = -383.07046269 energy(sigma->0) = -383.04115367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1307032E-01 (-0.3013300E-03) number of electron 184.0000018 magnetization augmentation part 6.1488518 magnetization Broyden mixing: rms(total) = 0.64615E-02 rms(broyden)= 0.64442E-02 rms(prec ) = 0.97999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 4.7690 2.5690 2.4017 1.3304 0.9838 0.9838 1.0810 1.0810 0.8238 0.8238 0.4405 0.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21681.90108880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75793909 PAW double counting = 19023.90183576 -18879.46879156 entropy T*S EENTRO = 0.04538533 eigenvalues EBANDS = -2144.15961655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03956948 eV energy without entropy = -383.08495481 energy(sigma->0) = -383.05469792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1090546E-01 (-0.3208121E-03) number of electron 184.0000018 magnetization augmentation part 6.1490365 magnetization Broyden mixing: rms(total) = 0.86938E-02 rms(broyden)= 0.86784E-02 rms(prec ) = 0.10245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 5.2015 2.6573 2.4218 1.0410 1.0410 1.2137 1.1024 1.1024 0.8620 0.8620 0.7025 0.4383 0.3687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21688.39341252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78986506 PAW double counting = 19019.51404978 -18875.08075404 entropy T*S EENTRO = 0.04730286 eigenvalues EBANDS = -2137.71229331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05047494 eV energy without entropy = -383.09777780 energy(sigma->0) = -383.06624256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5223698E-02 (-0.1128886E-03) number of electron 184.0000018 magnetization augmentation part 6.1489035 magnetization Broyden mixing: rms(total) = 0.86928E-02 rms(broyden)= 0.86858E-02 rms(prec ) = 0.10023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 5.2037 2.7082 2.4481 1.2128 1.0139 1.0139 1.0991 1.0991 0.7719 0.7719 0.7765 0.7765 0.4394 0.3681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21689.79991317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78951140 PAW double counting = 19021.39628907 -18876.96358042 entropy T*S EENTRO = 0.04887394 eigenvalues EBANDS = -2136.31164670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05569864 eV energy without entropy = -383.10457258 energy(sigma->0) = -383.07198995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1005059E-02 (-0.1874324E-04) number of electron 184.0000018 magnetization augmentation part 6.1489221 magnetization Broyden mixing: rms(total) = 0.80608E-02 rms(broyden)= 0.80588E-02 rms(prec ) = 0.94464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 5.2022 2.7066 2.4497 1.2107 1.0135 1.0135 1.0990 1.0990 0.7811 0.7811 0.7774 0.7774 0.4393 0.3681 0.0346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21689.97996375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78888700 PAW double counting = 19023.39827851 -18878.96573771 entropy T*S EENTRO = 0.04942011 eigenvalues EBANDS = -2136.13235511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05670370 eV energy without entropy = -383.10612381 energy(sigma->0) = -383.07317707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2376083E-03 (-0.1805205E-05) number of electron 184.0000018 magnetization augmentation part 6.1489679 magnetization Broyden mixing: rms(total) = 0.83792E-02 rms(broyden)= 0.83789E-02 rms(prec ) = 0.98001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 5.4167 2.7697 2.4415 1.0380 1.0490 1.0490 1.1274 1.1002 1.1002 0.8401 0.8401 0.8132 0.8132 0.6425 0.4392 0.3683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21690.00120432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78833342 PAW double counting = 19023.44953010 -18879.01695653 entropy T*S EENTRO = 0.04960489 eigenvalues EBANDS = -2136.11101610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05694131 eV energy without entropy = -383.10654619 energy(sigma->0) = -383.07347627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) : 0.4331806E-03 (-0.2525326E-05) number of electron 184.0000018 magnetization augmentation part 6.1489984 magnetization Broyden mixing: rms(total) = 0.80355E-02 rms(broyden)= 0.80343E-02 rms(prec ) = 0.92687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 5.4499 2.1679 2.7073 2.4903 1.0890 1.0890 1.1105 1.1105 1.0975 0.9031 0.9031 0.7391 0.7391 0.7248 0.7248 0.3683 0.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21690.17599684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78969275 PAW double counting = 19021.66150624 -18877.22880370 entropy T*S EENTRO = 0.04879972 eigenvalues EBANDS = -2135.93647353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05650812 eV energy without entropy = -383.10530784 energy(sigma->0) = -383.07277470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1291478E-03 (-0.2390112E-04) number of electron 184.0000018 magnetization augmentation part 6.1490143 magnetization Broyden mixing: rms(total) = 0.62941E-02 rms(broyden)= 0.62863E-02 rms(prec ) = 0.72026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 5.6911 2.6006 2.5876 2.5876 1.1925 1.1925 1.1070 1.0819 1.0819 0.8606 0.8606 0.9148 0.9148 0.8748 0.8748 0.7042 0.4393 0.3683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21690.33751465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79153312 PAW double counting = 19021.90319005 -18877.47030201 entropy T*S EENTRO = 0.04703696 eigenvalues EBANDS = -2135.77534798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05663727 eV energy without entropy = -383.10367423 energy(sigma->0) = -383.07231626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3340638E-02 (-0.3764428E-04) number of electron 184.0000018 magnetization augmentation part 6.1488694 magnetization Broyden mixing: rms(total) = 0.56336E-02 rms(broyden)= 0.56267E-02 rms(prec ) = 0.64394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 6.2107 3.0563 2.9616 2.4447 1.5500 1.5500 1.0305 1.0305 1.2104 1.0145 1.0145 0.9266 0.9266 0.8134 0.8134 0.7299 0.7299 0.4393 0.3683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21690.95178868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79114261 PAW double counting = 19026.66124201 -18882.22793552 entropy T*S EENTRO = 0.04572494 eigenvalues EBANDS = -2135.16313051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05997791 eV energy without entropy = -383.10570285 energy(sigma->0) = -383.07521956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4959161E-02 (-0.4167547E-04) number of electron 184.0000018 magnetization augmentation part 6.1486885 magnetization Broyden mixing: rms(total) = 0.38149E-02 rms(broyden)= 0.38043E-02 rms(prec ) = 0.42885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5903 7.0143 3.3196 3.3511 2.2970 2.2970 1.2675 1.2675 1.0924 1.0924 0.8926 0.8926 0.8683 0.8683 1.0615 0.9381 0.9381 0.7705 0.7705 0.4393 0.3683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21691.82801701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78436180 PAW double counting = 19031.01467129 -18886.58118002 entropy T*S EENTRO = 0.04392492 eigenvalues EBANDS = -2134.28346529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06493707 eV energy without entropy = -383.10886199 energy(sigma->0) = -383.07957871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3132505E-02 (-0.6864995E-04) number of electron 184.0000018 magnetization augmentation part 6.1485816 magnetization Broyden mixing: rms(total) = 0.24575E-02 rms(broyden)= 0.24447E-02 rms(prec ) = 0.27361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 7.0316 3.3847 3.3944 2.2674 2.2674 1.3906 1.1412 1.1412 1.1858 1.1858 0.8731 0.8731 0.8677 0.8677 0.8850 0.8850 0.8117 0.7338 0.4393 0.3683 0.3373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.36081045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77928051 PAW double counting = 19031.87423105 -18887.43998655 entropy T*S EENTRO = 0.04220467 eigenvalues EBANDS = -2133.74775604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06806958 eV energy without entropy = -383.11027424 energy(sigma->0) = -383.08213780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5638673E-03 (-0.2476598E-04) number of electron 184.0000018 magnetization augmentation part 6.1486001 magnetization Broyden mixing: rms(total) = 0.33006E-02 rms(broyden)= 0.32980E-02 rms(prec ) = 0.35762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 7.1045 3.4442 3.3342 2.2784 2.2784 1.4895 1.1203 1.1203 1.1471 1.1471 0.8985 0.8985 0.8677 0.8677 0.8875 0.8875 0.7824 0.7824 0.4393 0.3683 0.4341 0.4341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.42181026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77880087 PAW double counting = 19031.30176986 -18886.86762254 entropy T*S EENTRO = 0.04166266 eigenvalues EBANDS = -2133.68620129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06863344 eV energy without entropy = -383.11029610 energy(sigma->0) = -383.08252100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1445239E-03 (-0.3484453E-05) number of electron 184.0000018 magnetization augmentation part 6.1486274 magnetization Broyden mixing: rms(total) = 0.30472E-02 rms(broyden)= 0.30466E-02 rms(prec ) = 0.33150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 7.1527 3.5998 3.3662 2.3185 2.3185 1.4418 1.1377 1.1377 0.8454 0.8454 1.1489 1.1489 0.8454 0.8454 0.9188 0.9188 0.8984 0.8984 0.7479 0.7479 0.3683 0.4393 0.4101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.45797314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77866801 PAW double counting = 19030.82239494 -18886.38808802 entropy T*S EENTRO = 0.04127848 eigenvalues EBANDS = -2133.64982547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06877797 eV energy without entropy = -383.11005645 energy(sigma->0) = -383.08253746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2822562E-03 (-0.7895852E-05) number of electron 184.0000018 magnetization augmentation part 6.1486520 magnetization Broyden mixing: rms(total) = 0.33760E-02 rms(broyden)= 0.33753E-02 rms(prec ) = 0.36672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4872 7.2154 3.3022 3.4624 2.3899 2.3899 1.1306 1.4853 1.1246 1.1246 0.9689 0.9689 1.1549 1.1549 0.9238 0.9238 0.7207 0.7207 0.8726 0.8726 0.7690 0.7237 0.3683 0.4393 0.4872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.49730048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77829341 PAW double counting = 19030.47301135 -18886.03868100 entropy T*S EENTRO = 0.04062926 eigenvalues EBANDS = -2133.60978001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06906022 eV energy without entropy = -383.10968948 energy(sigma->0) = -383.08260331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.2557619E-03 (-0.3904868E-04) number of electron 184.0000018 magnetization augmentation part 6.1485842 magnetization Broyden mixing: rms(total) = 0.39452E-02 rms(broyden)= 0.39396E-02 rms(prec ) = 0.41521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4603 7.2174 3.0538 3.4579 1.7598 2.3950 2.3950 1.4418 1.1311 1.1311 0.9931 0.9931 1.1461 1.1461 0.9337 0.9337 0.7481 0.7481 0.8988 0.8988 0.7349 0.7349 0.4393 0.3683 0.4044 0.4044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.45584316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77759962 PAW double counting = 19031.96048792 -18887.52630764 entropy T*S EENTRO = 0.04249939 eigenvalues EBANDS = -2133.65251936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06931598 eV energy without entropy = -383.11181537 energy(sigma->0) = -383.08348245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4404235E-04 (-0.3395797E-04) number of electron 184.0000018 magnetization augmentation part 6.1485661 magnetization Broyden mixing: rms(total) = 0.35389E-02 rms(broyden)= 0.35352E-02 rms(prec ) = 0.37179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 7.3151 3.5928 2.6665 2.6665 2.4296 2.4296 1.1077 1.1077 1.2003 1.2003 0.9972 0.9972 1.0536 1.0536 1.0153 0.8005 0.8005 0.9016 0.9016 0.7271 0.7271 0.5683 0.5683 0.3683 0.4393 0.5490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.43333534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77741724 PAW double counting = 19031.78724181 -18887.35307051 entropy T*S EENTRO = 0.04341659 eigenvalues EBANDS = -2133.67579705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06936003 eV energy without entropy = -383.11277662 energy(sigma->0) = -383.08383222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2769636E-03 (-0.7774246E-05) number of electron 184.0000018 magnetization augmentation part 6.1485769 magnetization Broyden mixing: rms(total) = 0.35205E-02 rms(broyden)= 0.35188E-02 rms(prec ) = 0.36869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 7.3594 3.5947 2.9223 2.9223 2.4081 2.4081 1.1773 1.1773 1.2373 1.2373 1.0948 1.0948 0.8664 0.8664 0.9607 0.9607 0.9604 0.8449 0.8449 0.6833 0.6833 0.7254 0.7254 0.4393 0.5274 0.3683 0.3666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.44711582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77686999 PAW double counting = 19032.56787076 -18888.13372482 entropy T*S EENTRO = 0.04403606 eigenvalues EBANDS = -2133.66234041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06963699 eV energy without entropy = -383.11367305 energy(sigma->0) = -383.08431568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5860933E-04 (-0.2500061E-05) number of electron 184.0000018 magnetization augmentation part 6.1485597 magnetization Broyden mixing: rms(total) = 0.38883E-02 rms(broyden)= 0.38865E-02 rms(prec ) = 0.40967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 7.3759 3.4585 3.4585 3.5860 2.4386 2.4386 1.5972 1.5972 0.9494 0.9494 1.1998 1.1998 1.0688 1.0688 0.9593 0.9593 1.0154 0.9653 0.9653 0.7336 0.7336 0.7203 0.3683 0.4393 0.6532 0.5716 0.5151 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.44185961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77660552 PAW double counting = 19032.70697958 -18888.27286843 entropy T*S EENTRO = 0.04480685 eigenvalues EBANDS = -2133.66812676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06969560 eV energy without entropy = -383.11450245 energy(sigma->0) = -383.08463122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.4110458E-04 (-0.7560243E-04) number of electron 184.0000018 magnetization augmentation part 6.1485818 magnetization Broyden mixing: rms(total) = 0.89318E-02 rms(broyden)= 0.88974E-02 rms(prec ) = 0.96390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 7.3745 3.3689 3.3689 3.5911 2.4344 2.4344 1.5702 1.5702 1.2053 1.2053 0.9410 0.9410 1.0785 1.0785 0.9547 0.9547 1.0112 0.9670 0.9670 0.7378 0.7378 0.7269 0.3683 0.4393 0.6282 0.5955 0.5190 0.5190 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.34906768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77495944 PAW double counting = 19031.82909805 -18887.39486439 entropy T*S EENTRO = 0.04931393 eigenvalues EBANDS = -2133.76394329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06973670 eV energy without entropy = -383.11905063 energy(sigma->0) = -383.08617468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1281376E-03 (-0.3765489E-04) number of electron 184.0000018 magnetization augmentation part 6.1485858 magnetization Broyden mixing: rms(total) = 0.66409E-02 rms(broyden)= 0.66402E-02 rms(prec ) = 0.72601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 7.4698 3.3681 3.3681 3.7227 2.4445 2.4445 1.3829 1.3829 1.0256 1.0256 1.2188 1.2188 1.0667 1.0667 0.9824 0.9824 1.0273 0.9831 0.9831 0.7699 0.7699 0.2571 0.7139 0.5560 0.5560 0.6051 0.6051 0.3683 0.4393 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.36655971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77508035 PAW double counting = 19031.89762537 -18887.46340827 entropy T*S EENTRO = 0.04876594 eigenvalues EBANDS = -2133.74613577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06986484 eV energy without entropy = -383.11863078 energy(sigma->0) = -383.08612016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1120913E-03 (-0.2509843E-05) number of electron 184.0000018 magnetization augmentation part 6.1485797 magnetization Broyden mixing: rms(total) = 0.64185E-02 rms(broyden)= 0.64183E-02 rms(prec ) = 0.69823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 7.4758 3.4636 3.4636 3.7389 2.4425 2.4425 1.4021 1.4021 0.2940 1.0542 1.0542 1.1891 1.1891 1.0971 1.0971 1.0897 1.0016 1.0016 0.9505 0.9505 0.7774 0.7774 0.7311 0.3683 0.4393 0.5970 0.5970 0.5550 0.5550 0.4365 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.39674115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77513223 PAW double counting = 19032.11765885 -18887.68346627 entropy T*S EENTRO = 0.04846157 eigenvalues EBANDS = -2133.71578942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06997693 eV energy without entropy = -383.11843850 energy(sigma->0) = -383.08613079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.2853714E-04 (-0.1296286E-05) number of electron 184.0000018 magnetization augmentation part 6.1485596 magnetization Broyden mixing: rms(total) = 0.78875E-02 rms(broyden)= 0.78867E-02 rms(prec ) = 0.85220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 7.5944 3.1291 3.1291 3.8345 2.3202 2.4459 2.4459 1.6374 1.6374 1.2922 1.2922 0.3481 1.0064 1.0064 0.9840 0.9840 1.0806 1.0806 1.0167 0.9165 0.9165 0.7663 0.7663 0.7182 0.6470 0.6470 0.6416 0.6416 0.3683 0.4393 0.5006 0.5006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.39368611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77533699 PAW double counting = 19032.16555064 -18887.73141269 entropy T*S EENTRO = 0.04902945 eigenvalues EBANDS = -2133.71959099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07000547 eV energy without entropy = -383.11903492 energy(sigma->0) = -383.08634862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3146561E-06 (-0.9725260E-05) number of electron 184.0000018 magnetization augmentation part 6.1485596 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.54306165 -Hartree energ DENC = -21692.39121124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77443236 PAW double counting = 19032.04625297 -18887.61209258 entropy T*S EENTRO = 0.04916226 eigenvalues EBANDS = -2133.72131617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07000516 eV energy without entropy = -383.11916741 energy(sigma->0) = -383.08639257 -------------------------------------------------------------------------------------------------------- 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 -57.5452 2 -57.3824 3 -57.9394 4 -57.6551 5 -57.4942 6 -58.0624 7 -93.0142 8 -93.4895 9 -92.9830 10 -92.7327 11 -92.7110 12 -93.1901 13 -93.6126 14 -93.1434 15 -92.7850 16 -92.8030 17 -79.3214 18 -79.6512 19 -80.3988 20 -80.2121 21 -79.6724 22 -79.8574 23 -80.5485 24 -80.3142 25 -71.9245 26 -72.1684 27 -72.1798 28 -71.9189 29 -72.2449 30 -72.2570 31 -41.6642 32 -41.5695 33 -43.3703 34 -41.1784 35 -41.1327 36 -41.2396 37 -41.7382 38 -41.7733 39 -41.7061 40 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1.1117 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.442 -0.003 0.005 -18.655 0.005 -0.010 -0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.646 0.003 0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.633 total augmentation occupancy for first ion, spin component: 1 7.243 -3.067 0.100 0.201 -0.040 0.015 0.031 -0.007 -3.067 1.327 -0.076 -0.159 0.038 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.005 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.0581680 -9.5643522 -10.1271841 1.7653547 0.4420812 2.2088860 in kB -1.0784733 -1.7026431 -1.8028383 0.3142679 0.0786992 0.3932252 external PRESSURE = -1.5279849 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 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 6.63144 10.51563 5.03502 -0.010180 0.004436 0.004174 8.19026 7.91193 4.30272 -0.002438 -0.001732 0.000551 4.28414 9.09130 3.55389 0.000048 0.003326 -0.002934 19.21329 12.81514 7.15520 0.101929 -0.032324 -0.023579 16.39044 11.67878 7.27574 0.276781 -0.141681 0.046748 17.67729 15.54182 7.15255 0.002836 0.000015 -0.002808 8.24953 9.77629 4.40837 -0.030298 -0.020266 -0.028289 5.23160 10.68519 3.82031 -0.006795 0.008170 -0.007209 10.98852 10.76343 5.54472 -0.030660 -0.065946 0.016027 13.62314 9.45460 5.51721 -0.275038 -0.216028 -0.282111 11.41690 8.41095 7.42152 -0.029903 0.046691 0.041061 18.05258 11.54106 6.45748 -0.140552 -0.016606 0.293512 19.10808 14.53835 6.47986 0.072015 0.034751 0.013956 18.90175 8.46585 6.38153 -0.017975 -0.029414 0.028474 16.95265 6.44228 5.32593 0.036634 -0.052768 0.032652 16.79948 7.35938 8.25314 -0.000773 0.024752 -0.047245 8.62629 10.43635 2.93993 -0.001399 -0.014025 -0.004074 9.44411 10.18467 5.47225 -0.032165 0.044901 0.020620 5.96597 11.20490 2.40639 -0.003021 0.007790 0.005064 4.16980 11.90660 4.22475 0.002445 -0.006618 0.006788 17.90325 11.69591 4.81568 -0.036713 -0.011745 0.048091 18.59123 10.02475 6.79814 0.105929 0.068828 -0.003236 18.97717 14.31678 4.82452 0.014105 -0.000300 -0.012986 20.53430 15.36479 6.71586 0.027591 0.070630 -0.023071 12.00890 9.49065 6.17653 0.173311 0.019238 -0.176759 10.54710 9.17310 8.70152 -0.011201 0.000738 0.011240 14.14381 11.09480 5.50447 -0.392637 0.086139 0.266920 17.53857 7.42749 6.65454 0.020375 0.024025 0.056816 17.86106 7.73638 9.55278 -0.078174 -0.029489 -0.026564 18.00057 5.18670 4.76326 0.043939 -0.018727 0.010932 6.28284 9.94347 5.91221 0.000787 0.003038 -0.003541 6.86699 11.53248 5.39733 0.001619 -0.005158 -0.005393 7.86125 10.84005 2.47909 -0.004216 0.001198 -0.006540 8.03524 7.45202 5.29026 -0.003295 -0.003879 -0.000751 9.14177 7.53103 3.90119 -0.004087 -0.001119 0.002174 7.38685 7.57055 3.63203 0.000871 0.001693 0.001724 3.48863 9.21543 2.80312 0.000079 0.003023 -0.001105 3.81788 8.73678 4.48678 -0.001087 0.004604 -0.001356 4.95584 8.29477 3.19980 -0.003075 -0.004597 -0.001311 5.40968 11.66437 1.75768 -0.004393 0.001270 0.001490 3.31826 11.65961 4.61572 -0.000662 -0.009906 0.002581 11.48080 11.15842 4.19933 -0.034987 -0.002901 -0.034890 10.96044 11.93629 6.46508 0.003696 0.020117 0.005367 14.38676 8.45026 6.33342 -0.004315 0.126354 -0.073300 13.72459 9.08331 4.06954 -0.108876 -0.166326 0.067298 10.47886 7.43264 6.81255 -0.066620 -0.088070 0.009144 12.60859 7.73377 8.00241 0.007807 -0.018285 0.013653 9.59921 9.50438 8.53142 0.030326 -0.002614 0.018781 11.02982 9.78353 9.35854 -0.031209 -0.016139 -0.022625 14.94937 11.34170 4.94373 0.211187 0.096517 -0.386267 14.25913 11.53054 6.42048 -0.277503 0.057042 -0.211599 19.05259 12.82945 8.24582 0.090799 0.018856 0.018138 20.22713 12.43492 6.97017 0.254927 0.095376 0.048832 18.28189 12.53079 4.46794 -0.027042 0.034985 -0.012187 16.34442 11.47887 8.35293 0.253327 0.179697 0.110637 15.85744 10.85352 6.80104 -0.163223 -0.091195 0.113975 15.88533 12.62613 7.03573 0.000872 -0.029967 0.095156 17.65420 16.55078 6.71180 0.004471 -0.008786 -0.001477 17.73820 15.65342 8.24666 0.006519 -0.001906 -0.003923 16.71444 15.06049 6.92522 -0.002089 -0.005248 -0.004557 19.21497 15.06548 4.25527 -0.002068 0.005639 -0.021232 20.54316 16.06363 7.38659 0.010272 0.031089 0.008064 19.24512 8.37116 4.93171 0.013112 -0.016653 -0.035598 20.07635 8.06515 7.20550 0.025907 -0.030550 0.008311 15.70085 5.80408 5.82037 -0.018571 -0.009866 0.004009 16.70777 7.30011 4.13630 -0.011841 0.031928 -0.042248 15.68752 8.35008 8.35717 0.036770 -0.021095 0.035080 16.28260 5.97222 8.42812 0.003460 -0.014037 0.009454 18.05140 8.70635 9.78083 0.016052 0.062208 0.019952 18.66705 7.15503 9.75403 0.093883 -0.049275 0.030224 18.74239 5.41146 4.10177 -0.049511 -0.018023 0.038206 18.28948 4.43167 5.38461 -0.026088 0.054197 -0.055112 ----------------------------------------------------------------------------------- total drift: 0.052818 -0.036226 0.040165 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0700051559 eV energy without entropy= -383.1191674128 energy(sigma->0) = -383.08639257 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.505 0.013 2.192 5 0.675 1.521 0.018 2.214 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.317 1.947 9 0.678 0.961 0.266 1.906 10 0.681 0.989 0.239 1.908 11 0.680 0.985 0.237 1.902 12 0.667 0.972 0.344 1.983 13 0.672 0.962 0.320 1.954 14 0.674 0.967 0.276 1.917 15 0.679 0.981 0.236 1.896 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.980 0.004 4.218 23 1.242 2.953 0.010 4.205 24 1.245 2.945 0.010 4.201 25 0.974 2.196 0.006 3.176 26 0.963 2.233 0.014 3.210 27 0.974 2.232 0.015 3.222 28 0.974 2.195 0.006 3.175 29 0.962 2.247 0.014 3.223 30 0.964 2.230 0.014 3.207 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 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 0.162 0.002 0.000 0.164 37 0.161 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.162 0.004 0.000 0.167 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.164 0.002 0.000 0.166 57 0.163 0.002 0.000 0.165 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 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.83 3.05 92.01 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 735.163 User time (sec): 647.843 System time (sec): 87.320 Elapsed time (sec): 737.499 Maximum memory used (kb): 1317856. Average memory used (kb): N/A Minor page faults: 424337 Major page faults: 0 Voluntary context switches: 14987