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 13:09:14 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.558 0.580 0.504- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 43 1.49 42 1.49 18 1.65 25 1.75 10 0.442 0.475 0.346- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.614 0.574 0.452- 22 1.64 21 1.66 5 1.87 4 1.88 13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.644 0.422 0.448- 64 1.48 63 1.50 22 1.64 28 1.74 15 0.578 0.321 0.377- 65 1.49 66 1.49 28 1.73 30 1.74 16 0.573 0.366 0.573- 67 1.50 68 1.50 29 1.69 28 1.79 17 0.274 0.521 0.173- 33 0.98 7 1.65 18 0.302 0.512 0.342- 9 1.65 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.262- 41 0.97 8 1.67 21 0.609 0.583 0.343- 54 0.98 12 1.66 22 0.634 0.500 0.475- 14 1.64 12 1.64 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.767 0.469- 62 0.97 13 1.67 25 0.388 0.477 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.464- 15 1.73 14 1.74 16 1.79 29 0.608 0.385 0.657- 69 1.01 70 1.01 16 1.69 30 0.612 0.257 0.338- 72 1.01 71 1.02 15 1.74 31 0.197 0.500 0.373- 1 1.10 32 0.216 0.579 0.337- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.378 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.287- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.411- 9 1.49 44 0.466 0.424 0.400- 10 1.50 45 0.443 0.456 0.250- 10 1.49 46 0.336 0.374 0.433- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.569 0.308- 27 1.02 51 0.466 0.579 0.410- 27 1.02 52 0.649 0.640 0.571- 4 1.10 53 0.688 0.621 0.486- 4 1.11 54 0.622 0.624 0.319- 21 0.98 55 0.558 0.572 0.577- 5 1.10 56 0.537 0.541 0.474- 5 1.10 57 0.542 0.628 0.491- 5 1.10 58 0.602 0.826 0.468- 6 1.10 59 0.605 0.781 0.570- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.304- 23 0.97 62 0.698 0.802 0.515- 24 0.97 63 0.655 0.416 0.351- 14 1.50 64 0.683 0.401 0.502- 14 1.48 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.364 0.297- 15 1.49 67 0.535 0.414 0.579- 16 1.50 68 0.556 0.295 0.584- 16 1.50 69 0.614 0.433 0.674- 29 1.01 70 0.635 0.356 0.672- 29 1.01 71 0.637 0.268 0.293- 30 1.02 72 0.622 0.219 0.378- 30 1.01 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) 0.208250160 0.528132340 0.313719510 0.259528590 0.397264870 0.266338860 0.129515850 0.457232960 0.215258160 0.653643410 0.638665070 0.498393800 0.557516310 0.579832670 0.504359710 0.602626750 0.775070770 0.497559620 0.261721700 0.490369840 0.271920460 0.161391860 0.536638520 0.233145890 0.353162070 0.540828570 0.348845470 0.441544440 0.475060680 0.346469920 0.367559800 0.422888590 0.473063350 0.613966060 0.574312940 0.452490660 0.650631410 0.725052270 0.453213790 0.643570660 0.421594800 0.448074800 0.578087750 0.320633040 0.377212920 0.573462780 0.365537470 0.573031190 0.273967830 0.521308530 0.172702220 0.301908630 0.511794620 0.342240700 0.185662410 0.562884430 0.138829730 0.126241850 0.597530020 0.261723420 0.608865590 0.583003730 0.342998570 0.634037370 0.499771810 0.475115670 0.647158490 0.713375730 0.342754540 0.697848120 0.767197970 0.469367980 0.387720230 0.477454920 0.390236450 0.338234230 0.460634970 0.558281260 0.462034560 0.555846450 0.349590700 0.597819970 0.369162830 0.464243890 0.608374250 0.384813740 0.657339610 0.612407160 0.256986770 0.338021590 0.196528430 0.499997350 0.372543390 0.216127610 0.579088640 0.337317240 0.248908500 0.543750170 0.143285210 0.254081560 0.374105070 0.331900250 0.291113230 0.377910200 0.239493750 0.232709750 0.380809220 0.221270460 0.103103100 0.463935550 0.165021260 0.113702840 0.439951310 0.277420780 0.151533810 0.416879000 0.191849530 0.166939960 0.586047950 0.096032560 0.097706980 0.584648920 0.286645810 0.369998000 0.561479850 0.259494960 0.351857740 0.599086000 0.410740840 0.466493120 0.423838020 0.399714390 0.443284590 0.455622730 0.250439550 0.336266780 0.373941040 0.432517150 0.407067220 0.388913650 0.511867440 0.306587410 0.476869920 0.546574490 0.353872260 0.491726960 0.601752510 0.487217210 0.568994670 0.307522600 0.465775350 0.578930010 0.409643960 0.649324880 0.639927670 0.571427890 0.687886360 0.620560790 0.485971300 0.622326450 0.623997440 0.319310470 0.558003530 0.571952260 0.576981240 0.536637790 0.540578700 0.474438640 0.541858030 0.628415480 0.490737850 0.601626950 0.825559730 0.468365980 0.604848100 0.780680660 0.570483140 0.570529690 0.750857500 0.482951890 0.654086090 0.750966180 0.304421980 0.697936480 0.802002100 0.514561510 0.654675750 0.416226250 0.350644660 0.682568610 0.400867820 0.502368070 0.536344280 0.288931410 0.410345070 0.569915180 0.363612430 0.297405450 0.535203090 0.413676750 0.579188250 0.556405510 0.295334030 0.583698300 0.614294180 0.432944200 0.673506790 0.635195860 0.355964600 0.671886000 0.636992150 0.268272640 0.293451890 0.621683280 0.218565940 0.378069160 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) 0.20825016 0.52813234 0.31371951 0.25952859 0.39726487 0.26633886 0.12951585 0.45723296 0.21525816 0.65364341 0.63866507 0.49839380 0.55751631 0.57983267 0.50435971 0.60262675 0.77507077 0.49755962 0.26172170 0.49036984 0.27192046 0.16139186 0.53663852 0.23314589 0.35316207 0.54082857 0.34884547 0.44154444 0.47506068 0.34646992 0.36755980 0.42288859 0.47306335 0.61396606 0.57431294 0.45249066 0.65063141 0.72505227 0.45321379 0.64357066 0.42159480 0.44807480 0.57808775 0.32063304 0.37721292 0.57346278 0.36553747 0.57303119 0.27396783 0.52130853 0.17270222 0.30190863 0.51179462 0.34224070 0.18566241 0.56288443 0.13882973 0.12624185 0.59753002 0.26172342 0.60886559 0.58300373 0.34299857 0.63403737 0.49977181 0.47511567 0.64715849 0.71337573 0.34275454 0.69784812 0.76719797 0.46936798 0.38772023 0.47745492 0.39023645 0.33823423 0.46063497 0.55828126 0.46203456 0.55584645 0.34959070 0.59781997 0.36916283 0.46424389 0.60837425 0.38481374 0.65733961 0.61240716 0.25698677 0.33802159 0.19652843 0.49999735 0.37254339 0.21612761 0.57908864 0.33731724 0.24890850 0.54375017 0.14328521 0.25408156 0.37410507 0.33190025 0.29111323 0.37791020 0.23949375 0.23270975 0.38080922 0.22127046 0.10310310 0.46393555 0.16502126 0.11370284 0.43995131 0.27742078 0.15153381 0.41687900 0.19184953 0.16693996 0.58604795 0.09603256 0.09770698 0.58464892 0.28664581 0.36999800 0.56147985 0.25949496 0.35185774 0.59908600 0.41074084 0.46649312 0.42383802 0.39971439 0.44328459 0.45562273 0.25043955 0.33626678 0.37394104 0.43251715 0.40706722 0.38891365 0.51186744 0.30658741 0.47686992 0.54657449 0.35387226 0.49172696 0.60175251 0.48721721 0.56899467 0.30752260 0.46577535 0.57893001 0.40964396 0.64932488 0.63992767 0.57142789 0.68788636 0.62056079 0.48597130 0.62232645 0.62399744 0.31931047 0.55800353 0.57195226 0.57698124 0.53663779 0.54057870 0.47443864 0.54185803 0.62841548 0.49073785 0.60162695 0.82555973 0.46836598 0.60484810 0.78068066 0.57048314 0.57052969 0.75085750 0.48295189 0.65408609 0.75096618 0.30442198 0.69793648 0.80200210 0.51456151 0.65467575 0.41622625 0.35064466 0.68256861 0.40086782 0.50236807 0.53634428 0.28893141 0.41034507 0.56991518 0.36361243 0.29740545 0.53520309 0.41367675 0.57918825 0.55640551 0.29533403 0.58369830 0.61429418 0.43294420 0.67350679 0.63519586 0.35596460 0.67188600 0.63699215 0.26827264 0.29345189 0.62168328 0.21856594 0.37806916 position of ions in cartesian coordinates (Angst): 6.24750480 10.56264680 4.70579265 7.78585770 7.94529740 3.99508290 3.88547550 9.14465920 3.22887240 19.60930230 12.77330140 7.47590700 16.72548930 11.59665340 7.56539565 18.07880250 15.50141540 7.46339430 7.85165100 9.80739680 4.07880690 4.84175580 10.73277040 3.49718835 10.59486210 10.81657140 5.23268205 13.24633320 9.50121360 5.19704880 11.02679400 8.45777180 7.09595025 18.41898180 11.48625880 6.78735990 19.51894230 14.50104540 6.79820685 19.30711980 8.43189600 6.72112200 17.34263250 6.41266080 5.65819380 17.20388340 7.31074940 8.59546785 8.21903490 10.42617060 2.59053330 9.05725890 10.23589240 5.13361050 5.56987230 11.25768860 2.08244595 3.78725550 11.95060040 3.92585130 18.26596770 11.66007460 5.14497855 19.02112110 9.99543620 7.12673505 19.41475470 14.26751460 5.14131810 20.93544360 15.34395940 7.04051970 11.63160690 9.54909840 5.85354675 10.14702690 9.21269940 8.37421890 13.86103680 11.11692900 5.24386050 17.93459910 7.38325660 6.96365835 18.25122750 7.69627480 9.86009415 18.37221480 5.13973540 5.07032385 5.89585290 9.99994700 5.58815085 6.48382830 11.58177280 5.05975860 7.46725500 10.87500340 2.14927815 7.62244680 7.48210140 4.97850375 8.73339690 7.55820400 3.59240625 6.98129250 7.61618440 3.31905690 3.09309300 9.27871100 2.47531890 3.41108520 8.79902620 4.16131170 4.54601430 8.33758000 2.87774295 5.00819880 11.72095900 1.44048840 2.93120940 11.69297840 4.29968715 11.09994000 11.22959700 3.89242440 10.55573220 11.98172000 6.16111260 13.99479360 8.47676040 5.99571585 13.29853770 9.11245460 3.75659325 10.08800340 7.47882080 6.48775725 12.21201660 7.77827300 7.67801160 9.19762230 9.53739840 8.19861735 10.61616780 9.83453920 9.02628765 14.61651630 11.37989340 4.61283900 13.97326050 11.57860020 6.14465940 19.47974640 12.79855340 8.57141835 20.63659080 12.41121580 7.28956950 18.66979350 12.47994880 4.78965705 16.74010590 11.43904520 8.65471860 16.09913370 10.81157400 7.11657960 16.25574090 12.56830960 7.36106775 18.04880850 16.51119460 7.02548970 18.14544300 15.61361320 8.55724710 17.11589070 15.01715000 7.24427835 19.62258270 15.01932360 4.56632970 20.93809440 16.04004200 7.71842265 19.64027250 8.32452500 5.25966990 20.47705830 8.01735640 7.53552105 16.09032840 5.77862820 6.15517605 17.09745540 7.27224860 4.46108175 16.05609270 8.27353500 8.68782375 16.69216530 5.90668060 8.75547450 18.42882540 8.65888400 10.10260185 19.05587580 7.11929200 10.07829000 19.10976450 5.36545280 4.40177835 18.65049840 4.37131880 5.67103740 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2388 Maximum index for augmentation-charges 1422 (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) : 0.1448878E+04 (-0.4419900E+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 = 14167.22957570 -Hartree energ DENC = -19684.70276908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83039699 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00525592 eigenvalues EBANDS = -1103.32408241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.87781747 eV energy without entropy = 1448.88307338 energy(sigma->0) = 1448.87956944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224447E+04 (-0.1148571E+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 = 14167.22957570 -Hartree energ DENC = -19684.70276908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83039699 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03947001 eigenvalues EBANDS = -2327.81628820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.43033761 eV energy without entropy = 224.39086760 energy(sigma->0) = 224.41718094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5870404E+03 (-0.5835730E+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 = 14167.22957570 -Hartree energ DENC = -19684.70276908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83039699 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02636612 eigenvalues EBANDS = -2914.84359051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.61006859 eV energy without entropy = -362.63643472 energy(sigma->0) = -362.61885730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7085490E+02 (-0.7061097E+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 = 14167.22957570 -Hartree energ DENC = -19684.70276908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83039699 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03801300 eigenvalues EBANDS = -2985.71013993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46497114 eV energy without entropy = -433.50298414 energy(sigma->0) = -433.47764214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1588354E+01 (-0.1585966E+01) number of electron 183.9999917 magnetization augmentation part 8.2884733 magnetization Broyden mixing: rms(total) = 0.42648E+01 rms(broyden)= 0.42623E+01 rms(prec ) = 0.44249E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -19684.70276908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83039699 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03836124 eigenvalues EBANDS = -2987.29884225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05332522 eV energy without entropy = -435.09168646 energy(sigma->0) = -435.06611230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600385E+02 (-0.1482978E+02) number of electron 183.9999936 magnetization augmentation part 6.3933365 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20113.72613428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15079835 PAW double counting = 10129.99541400 -9984.50959098 entropy T*S EENTRO = 0.03776867 eigenvalues EBANDS = -2532.46901622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04947917 eV energy without entropy = -389.08724784 energy(sigma->0) = -389.06206872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3481201E+01 (-0.1332822E+01) number of electron 183.9999938 magnetization augmentation part 6.1012988 magnetization Broyden mixing: rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01 rms(prec ) = 0.10665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.2886 1.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20256.73029774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.37144832 PAW double counting = 15033.84826777 -14889.08661472 entropy T*S EENTRO = 0.02535087 eigenvalues EBANDS = -2393.46771439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56827860 eV energy without entropy = -385.59362947 energy(sigma->0) = -385.57672889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1477827E+01 (-0.2109699E+00) number of electron 183.9999938 magnetization augmentation part 6.1963644 magnetization Broyden mixing: rms(total) = 0.42764E+00 rms(broyden)= 0.42759E+00 rms(prec ) = 0.44654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 2.2775 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20330.10048918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.35773501 PAW double counting = 17256.39331555 -17111.84259101 entropy T*S EENTRO = 0.03253271 eigenvalues EBANDS = -2322.40223628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09045191 eV energy without entropy = -384.12298462 energy(sigma->0) = -384.10129614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5714576E+00 (-0.7443037E-01) number of electron 183.9999937 magnetization augmentation part 6.1685940 magnetization Broyden mixing: rms(total) = 0.10302E+00 rms(broyden)= 0.10293E+00 rms(prec ) = 0.12322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 2.2941 1.1584 0.9892 0.9892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20413.65207586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55955187 PAW double counting = 18943.63681270 -18799.39270735 entropy T*S EENTRO = 0.03298184 eigenvalues EBANDS = -2242.17483884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51899433 eV energy without entropy = -383.55197618 energy(sigma->0) = -383.52998828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5162778E-01 (-0.1920110E-01) number of electron 183.9999936 magnetization augmentation part 6.1597248 magnetization Broyden mixing: rms(total) = 0.91314E-01 rms(broyden)= 0.91176E-01 rms(prec ) = 0.10815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 2.3053 1.1763 0.8824 0.8412 0.8412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20433.67564488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07093675 PAW double counting = 19006.06725542 -18861.78594073 entropy T*S EENTRO = 0.04101928 eigenvalues EBANDS = -2222.65627369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46736655 eV energy without entropy = -383.50838584 energy(sigma->0) = -383.48103965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1992668E-01 (-0.1012648E-01) number of electron 183.9999938 magnetization augmentation part 6.1561826 magnetization Broyden mixing: rms(total) = 0.72918E-01 rms(broyden)= 0.72733E-01 rms(prec ) = 0.89550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 2.1536 1.7697 1.0999 1.0999 0.7517 0.4658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20441.53094302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23327734 PAW double counting = 19023.12715219 -18878.82132510 entropy T*S EENTRO = 0.03760861 eigenvalues EBANDS = -2214.96449118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44743987 eV energy without entropy = -383.48504848 energy(sigma->0) = -383.45997607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2457328E-01 (-0.9550123E-02) number of electron 183.9999937 magnetization augmentation part 6.1583066 magnetization Broyden mixing: rms(total) = 0.68377E-01 rms(broyden)= 0.68234E-01 rms(prec ) = 0.81376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1480 2.0534 2.0534 1.0775 1.0775 0.7227 0.7227 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20460.06460320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52588205 PAW double counting = 19010.28359353 -18865.90859355 entropy T*S EENTRO = 0.04030333 eigenvalues EBANDS = -2196.77073004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42286658 eV energy without entropy = -383.46316991 energy(sigma->0) = -383.43630103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.7486666E-02 (-0.1029791E-01) number of electron 183.9999936 magnetization augmentation part 6.1545059 magnetization Broyden mixing: rms(total) = 0.57725E-01 rms(broyden)= 0.57525E-01 rms(prec ) = 0.70040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 2.4267 2.4267 1.1176 1.1176 0.8753 0.7270 0.4147 0.4147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20466.55761255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63934522 PAW double counting = 19003.80503303 -18859.41898623 entropy T*S EENTRO = 0.03991653 eigenvalues EBANDS = -2190.39435722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41537992 eV energy without entropy = -383.45529645 energy(sigma->0) = -383.42868543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1175512E-01 (-0.5492302E-02) number of electron 183.9999937 magnetization augmentation part 6.1528426 magnetization Broyden mixing: rms(total) = 0.30097E-01 rms(broyden)= 0.29874E-01 rms(prec ) = 0.39764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 2.7557 2.7173 1.0623 1.0623 0.9097 0.8545 0.8545 0.3930 0.3930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20483.92994282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91677162 PAW double counting = 18996.10682870 -18851.68132455 entropy T*S EENTRO = 0.03729827 eigenvalues EBANDS = -2173.32453731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40362480 eV energy without entropy = -383.44092307 energy(sigma->0) = -383.41605756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1105916E-02 (-0.1683105E-02) number of electron 183.9999937 magnetization augmentation part 6.1511190 magnetization Broyden mixing: rms(total) = 0.19026E-01 rms(broyden)= 0.18959E-01 rms(prec ) = 0.26010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 3.3835 2.4982 1.1955 1.1955 0.8813 0.8813 0.9794 0.8018 0.3909 0.3909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20496.98105911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09229087 PAW double counting = 18975.63597585 -18831.19148005 entropy T*S EENTRO = 0.03797453 eigenvalues EBANDS = -2160.46971411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40473072 eV energy without entropy = -383.44270525 energy(sigma->0) = -383.41738889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8969010E-02 (-0.6480296E-03) number of electron 183.9999937 magnetization augmentation part 6.1494892 magnetization Broyden mixing: rms(total) = 0.16452E-01 rms(broyden)= 0.16415E-01 rms(prec ) = 0.21123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 3.8381 2.4650 1.6331 1.1881 1.1881 0.9546 0.9546 0.7824 0.7824 0.3880 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20506.68182704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18327393 PAW double counting = 18957.91675245 -18813.46570329 entropy T*S EENTRO = 0.03715557 eigenvalues EBANDS = -2150.87463265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41369973 eV energy without entropy = -383.45085530 energy(sigma->0) = -383.42608492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1268177E-01 (-0.4985565E-03) number of electron 183.9999937 magnetization augmentation part 6.1492259 magnetization Broyden mixing: rms(total) = 0.13636E-01 rms(broyden)= 0.13567E-01 rms(prec ) = 0.16404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 5.0080 2.5068 2.5068 1.0380 1.0380 1.1040 1.1040 1.0107 0.7062 0.7062 0.3875 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20515.19902908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23460739 PAW double counting = 18942.98791355 -18798.53487376 entropy T*S EENTRO = 0.03804581 eigenvalues EBANDS = -2142.42432671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42638150 eV energy without entropy = -383.46442731 energy(sigma->0) = -383.43906344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1014169E-01 (-0.2346847E-03) number of electron 183.9999937 magnetization augmentation part 6.1493195 magnetization Broyden mixing: rms(total) = 0.66620E-02 rms(broyden)= 0.66481E-02 rms(prec ) = 0.78842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 5.3695 2.6014 2.4772 1.1557 1.1098 1.1098 1.0423 1.0423 0.7526 0.7526 0.7680 0.3873 0.3873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20521.18195208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25700695 PAW double counting = 18936.11685369 -18791.66163893 entropy T*S EENTRO = 0.03756221 eigenvalues EBANDS = -2136.47563633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43652319 eV energy without entropy = -383.47408540 energy(sigma->0) = -383.44904393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6306699E-02 (-0.6739193E-04) number of electron 183.9999937 magnetization augmentation part 6.1498025 magnetization Broyden mixing: rms(total) = 0.53808E-02 rms(broyden)= 0.53760E-02 rms(prec ) = 0.62751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 5.5405 2.5484 2.5484 1.3958 1.3958 1.1518 0.9910 0.9910 0.8218 0.8218 0.7151 0.7151 0.3874 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20522.44557108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25292433 PAW double counting = 18940.38981732 -18795.93389753 entropy T*S EENTRO = 0.03746658 eigenvalues EBANDS = -2135.21485081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44282989 eV energy without entropy = -383.48029647 energy(sigma->0) = -383.45531875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6481354E-02 (-0.3613701E-04) number of electron 183.9999937 magnetization augmentation part 6.1493612 magnetization Broyden mixing: rms(total) = 0.32397E-02 rms(broyden)= 0.32325E-02 rms(prec ) = 0.40139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5792 6.7447 3.2340 2.2541 2.2541 1.2114 1.2114 0.9433 0.9433 0.9509 0.9509 0.7279 0.7279 0.7590 0.3874 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20523.36411868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24793846 PAW double counting = 18950.14769734 -18805.69190484 entropy T*S EENTRO = 0.03759186 eigenvalues EBANDS = -2134.29779667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44931124 eV energy without entropy = -383.48690310 energy(sigma->0) = -383.46184186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4425229E-02 (-0.2114594E-04) number of electron 183.9999937 magnetization augmentation part 6.1492911 magnetization Broyden mixing: rms(total) = 0.17228E-02 rms(broyden)= 0.17153E-02 rms(prec ) = 0.21531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6210 7.1940 3.4565 2.3503 2.3503 1.2467 1.2467 1.0885 1.0885 0.9552 0.9552 0.9851 0.7909 0.7263 0.7263 0.3874 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.34007234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24090355 PAW double counting = 18953.10006444 -18808.64342600 entropy T*S EENTRO = 0.03753809 eigenvalues EBANDS = -2133.32002550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45373647 eV energy without entropy = -383.49127456 energy(sigma->0) = -383.46624917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2589752E-02 (-0.1383454E-04) number of electron 183.9999937 magnetization augmentation part 6.1493673 magnetization Broyden mixing: rms(total) = 0.20594E-02 rms(broyden)= 0.20577E-02 rms(prec ) = 0.23631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6269 7.4946 3.6988 2.4070 2.4070 1.1978 1.1978 0.9860 0.9860 1.1407 1.1407 1.0434 0.8603 0.8603 0.7311 0.7311 0.3874 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.58376052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23731339 PAW double counting = 18953.43210230 -18808.97507334 entropy T*S EENTRO = 0.03758752 eigenvalues EBANDS = -2133.07577686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45632622 eV energy without entropy = -383.49391374 energy(sigma->0) = -383.46885539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1271450E-02 (-0.4246262E-05) number of electron 183.9999937 magnetization augmentation part 6.1492748 magnetization Broyden mixing: rms(total) = 0.10940E-02 rms(broyden)= 0.10917E-02 rms(prec ) = 0.12780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7056 7.8730 4.3353 2.5608 2.5608 1.4868 1.4868 1.2293 1.2293 0.3874 0.3874 0.9801 0.9801 1.0888 0.9440 0.9440 0.7232 0.7232 0.7804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.70560222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23566316 PAW double counting = 18953.50195462 -18809.04523486 entropy T*S EENTRO = 0.03753731 eigenvalues EBANDS = -2132.95319698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45759767 eV energy without entropy = -383.49513499 energy(sigma->0) = -383.47011011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1058588E-02 (-0.5525060E-05) number of electron 183.9999937 magnetization augmentation part 6.1492197 magnetization Broyden mixing: rms(total) = 0.53949E-03 rms(broyden)= 0.53821E-03 rms(prec ) = 0.64593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7156 8.0835 4.7997 2.6148 2.6148 1.8747 1.2902 1.2902 1.1062 1.1062 1.0417 1.0417 0.9581 0.9581 0.3874 0.3874 0.7247 0.7247 0.7965 0.7965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.77979694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23377796 PAW double counting = 18953.09273175 -18808.63626155 entropy T*S EENTRO = 0.03754493 eigenvalues EBANDS = -2132.87793371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45865626 eV energy without entropy = -383.49620119 energy(sigma->0) = -383.47117124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2602346E-03 (-0.6356346E-06) number of electron 183.9999937 magnetization augmentation part 6.1492051 magnetization Broyden mixing: rms(total) = 0.42011E-03 rms(broyden)= 0.41894E-03 rms(prec ) = 0.49921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7283 8.2793 5.0237 2.6851 2.6851 1.8420 1.3029 1.3029 1.2918 1.1390 1.1390 0.9675 0.9675 0.3874 0.3874 1.0889 0.9123 0.9123 0.7254 0.7254 0.8006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.80807518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23352561 PAW double counting = 18952.61679577 -18808.16029405 entropy T*S EENTRO = 0.03753025 eigenvalues EBANDS = -2132.84968019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45891650 eV energy without entropy = -383.49644675 energy(sigma->0) = -383.47142658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1670554E-03 (-0.7190839E-06) number of electron 183.9999937 magnetization augmentation part 6.1492673 magnetization Broyden mixing: rms(total) = 0.43920E-03 rms(broyden)= 0.43878E-03 rms(prec ) = 0.49604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7516 8.3623 5.3740 2.7062 2.7062 2.0759 2.0759 1.0847 1.0847 1.2313 1.2313 0.3874 0.3874 0.9493 0.9493 1.0883 0.9345 0.9345 0.7239 0.7239 0.9408 0.8318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.81948398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23295296 PAW double counting = 18952.11347095 -18807.65687399 entropy T*S EENTRO = 0.03752821 eigenvalues EBANDS = -2132.83795900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45908355 eV energy without entropy = -383.49661176 energy(sigma->0) = -383.47159295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1374518E-03 (-0.3609820E-06) number of electron 183.9999937 magnetization augmentation part 6.1492524 magnetization Broyden mixing: rms(total) = 0.22082E-03 rms(broyden)= 0.22037E-03 rms(prec ) = 0.25219E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7944 8.5729 5.8057 3.3105 2.5177 2.5177 1.6914 1.6914 1.1751 1.1751 0.3874 0.3874 0.9672 0.9672 1.1456 1.1111 1.1111 0.9469 0.9469 0.7242 0.7242 0.8003 0.8003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.84825207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23348337 PAW double counting = 18952.19856088 -18807.74214741 entropy T*S EENTRO = 0.03753256 eigenvalues EBANDS = -2132.80967963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45922100 eV energy without entropy = -383.49675356 energy(sigma->0) = -383.47173186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6602970E-04 (-0.3662436E-06) number of electron 183.9999937 magnetization augmentation part 6.1492085 magnetization Broyden mixing: rms(total) = 0.19097E-03 rms(broyden)= 0.19078E-03 rms(prec ) = 0.21008E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7855 8.5936 6.0087 3.4479 2.4981 2.4981 1.8461 1.8461 1.1282 1.1282 0.3874 0.3874 0.9642 0.9642 1.1480 1.0605 1.0605 1.0318 1.0318 0.7245 0.7245 0.8118 0.8873 0.8873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.86455651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23372895 PAW double counting = 18952.21672161 -18807.76040823 entropy T*S EENTRO = 0.03753329 eigenvalues EBANDS = -2132.79358744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45928703 eV energy without entropy = -383.49682032 energy(sigma->0) = -383.47179813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2285191E-04 (-0.1202411E-06) number of electron 183.9999937 magnetization augmentation part 6.1492177 magnetization Broyden mixing: rms(total) = 0.16399E-03 rms(broyden)= 0.16389E-03 rms(prec ) = 0.17943E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8162 8.6765 6.3444 3.7228 2.5204 2.5204 1.9492 1.9492 1.1373 1.1373 1.4517 1.4517 0.3874 0.3874 0.9672 0.9672 1.0751 1.0751 0.9337 0.9337 0.7242 0.7242 0.9275 0.8123 0.8123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.86434515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23351661 PAW double counting = 18952.20622118 -18807.74981152 entropy T*S EENTRO = 0.03753680 eigenvalues EBANDS = -2132.79370909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45930988 eV energy without entropy = -383.49684668 energy(sigma->0) = -383.47182215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2220837E-04 (-0.9404915E-07) number of electron 183.9999937 magnetization augmentation part 6.1492296 magnetization Broyden mixing: rms(total) = 0.61089E-04 rms(broyden)= 0.60874E-04 rms(prec ) = 0.69235E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8244 8.7483 6.5466 4.1048 2.6901 2.2665 2.2665 1.8107 1.8107 1.1507 1.1507 0.3874 0.3874 1.2605 1.0757 1.0757 0.9727 0.9727 0.7242 0.7242 0.9307 0.9307 0.9750 0.9750 0.8362 0.8362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.86827351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23339193 PAW double counting = 18952.22911072 -18807.77262533 entropy T*S EENTRO = 0.03753543 eigenvalues EBANDS = -2132.78975263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45933209 eV energy without entropy = -383.49686752 energy(sigma->0) = -383.47184390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7450029E-05 (-0.4858538E-07) number of electron 183.9999937 magnetization augmentation part 6.1492296 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14167.22957570 -Hartree energ DENC = -20524.87085622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23336853 PAW double counting = 18952.16169162 -18807.70517879 entropy T*S EENTRO = 0.03753656 eigenvalues EBANDS = -2132.78718254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45933954 eV energy without entropy = -383.49687610 energy(sigma->0) = -383.47185173 -------------------------------------------------------------------------------------------------------- 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 -57.5557 2 -57.3887 3 -57.9603 4 -57.6811 5 -57.5647 6 -58.0399 7 -93.0286 8 -93.4991 9 -92.9682 10 -92.7029 11 -92.7010 12 -93.2067 13 -93.5923 14 -93.1872 15 -92.7386 16 -92.9620 17 -79.3377 18 -79.6418 19 -80.4128 20 -80.2287 21 -79.5312 22 -79.9077 23 -80.4986 24 -80.3059 25 -71.8737 26 -72.1397 27 -72.1485 28 -71.9584 29 -72.6116 30 -72.1838 31 -41.6798 32 -41.5876 33 -43.3863 34 -41.1937 35 -41.1491 36 -41.2475 37 -41.7537 38 -41.7906 39 -41.7211 40 -44.7331 41 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0.946E-04 -.576E-04 0.378E+02 -.216E+01 -.273E+02 -.400E+02 0.402E+01 0.275E+02 0.236E+01 -.192E+01 -.175E+00 -.635E-04 0.307E-04 0.191E-04 0.181E+02 0.569E+02 -.246E+02 -.191E+02 -.596E+02 0.249E+02 0.108E+01 0.282E+01 -.324E+00 -.409E-04 -.126E-04 0.264E-04 -.269E+02 -.585E+02 -.565E+02 0.282E+02 0.659E+02 0.584E+02 -.125E+01 -.707E+01 -.185E+01 0.357E-05 0.450E-04 0.237E-04 -.757E+02 0.571E+02 -.462E+02 0.816E+02 -.614E+02 0.479E+02 -.574E+01 0.418E+01 -.164E+01 0.304E-04 -.349E-05 0.160E-04 -.695E+02 0.113E+02 0.648E+02 0.744E+02 -.977E+01 -.695E+02 -.506E+01 -.155E+01 0.474E+01 0.164E-03 0.691E-04 -.138E-03 -.341E+02 0.841E+02 -.319E+02 0.361E+02 -.897E+02 0.362E+02 -.191E+01 0.555E+01 -.424E+01 0.572E-04 -.142E-03 0.135E-03 ----------------------------------------------------------------------------------------------- 0.385E+02 -.573E+02 -.319E+02 0.391E-12 0.284E-13 0.114E-12 -.385E+02 0.572E+02 0.319E+02 -.239E-03 0.524E-03 0.164E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24750 10.56265 4.70579 -0.090718 0.004485 -0.002430 7.78586 7.94530 3.99508 -0.033463 -0.016290 -0.024877 3.88548 9.14466 3.22887 -0.025659 0.005570 -0.014142 19.60930 12.77330 7.47591 0.003604 -0.093964 0.011391 16.72549 11.59665 7.56540 0.059251 -0.097227 0.032291 18.07880 15.50142 7.46339 0.029208 0.003010 -0.001635 7.85165 9.80740 4.07881 0.176732 0.036664 0.087849 4.84176 10.73277 3.49719 0.038548 -0.017373 0.009562 10.59486 10.81657 5.23268 0.127628 -0.082739 -0.037839 13.24633 9.50121 5.19705 -0.020431 0.014684 0.080185 11.02679 8.45777 7.09595 -0.002497 0.182225 -0.065919 18.41898 11.48626 6.78736 -0.120285 0.217340 -0.123355 19.51894 14.50105 6.79821 -0.043717 0.017273 -0.044656 19.30712 8.43190 6.72112 -0.174637 -0.216704 -0.414409 17.34263 6.41266 5.65819 0.014147 -0.392533 -0.528436 17.20388 7.31075 8.59547 -0.758107 -0.368463 -1.266690 8.21903 10.42617 2.59053 -0.018337 0.037065 -0.010687 9.05726 10.23589 5.13361 -0.207153 -0.061512 -0.078076 5.56987 11.25769 2.08245 -0.022517 0.012956 -0.002428 3.78726 11.95060 3.92585 -0.030274 0.015884 -0.002531 18.26597 11.66007 5.14498 0.065973 -0.000053 0.065136 19.02112 9.99544 7.12674 0.026192 -0.070419 0.110164 19.41475 14.26751 5.14132 -0.041137 -0.037538 0.060544 20.93544 15.34396 7.04052 0.035273 0.118618 0.096861 11.63161 9.54910 5.85355 0.002471 -0.014791 -0.021088 10.14703 9.21270 8.37422 -0.087322 -0.043614 -0.059465 13.86104 11.11693 5.24386 0.052778 -0.024827 0.012525 17.93460 7.38326 6.96366 0.175021 0.458415 1.014429 18.25123 7.69627 9.86009 0.491591 -0.031363 0.524376 18.37221 5.13974 5.07032 -0.097868 0.331211 -0.095938 5.89585 9.99995 5.58815 0.011846 0.002771 -0.006537 6.48383 11.58177 5.05976 0.016891 0.003520 -0.002288 7.46725 10.87500 2.14928 0.013384 -0.028805 -0.004061 7.62245 7.48210 4.97850 0.000555 0.004299 0.028141 8.73340 7.55820 3.59241 0.018783 -0.014753 -0.001414 6.98129 7.61618 3.31906 0.005155 -0.017872 0.007951 3.09309 9.27871 2.47532 0.012407 -0.005637 0.014511 3.41109 8.79903 4.16131 0.001051 0.000354 -0.007717 4.54601 8.33758 2.87774 0.004467 0.009139 0.000763 5.00820 11.72096 1.44049 0.014523 -0.003923 0.005132 2.93121 11.69298 4.29969 -0.012280 0.005904 0.003113 11.09994 11.22960 3.89242 -0.028788 -0.000168 0.020537 10.55573 11.98172 6.16111 -0.009286 0.024950 0.019507 13.99479 8.47676 5.99572 -0.005442 0.008719 -0.015017 13.29854 9.11245 3.75659 -0.015571 -0.006067 -0.024841 10.08800 7.47882 6.48776 -0.051698 -0.067704 -0.016460 12.21202 7.77827 7.67801 0.059101 -0.039401 0.035581 9.19762 9.53740 8.19862 0.032593 -0.022342 0.003316 10.61617 9.83454 9.02629 0.051624 0.040644 0.046155 14.61652 11.37989 4.61284 -0.006548 0.013378 0.000234 13.97326 11.57860 6.14466 0.024920 0.007929 -0.016981 19.47975 12.79855 8.57142 0.038301 0.031807 0.016515 20.63659 12.41122 7.28957 -0.018328 0.001817 0.003778 18.66979 12.47995 4.78966 -0.016192 -0.017017 0.038103 16.74011 11.43905 8.65472 0.015388 0.007371 -0.023956 16.09913 10.81157 7.11658 -0.083689 0.003512 0.028113 16.25574 12.56831 7.36107 -0.036822 0.057580 -0.002397 18.04881 16.51119 7.02549 0.009653 -0.005432 -0.011888 18.14544 15.61361 8.55725 0.005188 0.000013 0.005706 17.11589 15.01715 7.24428 -0.000393 -0.021787 -0.016958 19.62258 15.01932 4.56633 0.017758 0.051863 -0.032283 20.93809 16.04004 7.71842 -0.003028 -0.086029 -0.087970 19.64027 8.32453 5.25967 0.030946 0.025254 0.125755 20.47706 8.01736 7.53552 0.065513 -0.044460 0.090678 16.09033 5.77863 6.15518 -0.037854 -0.008117 0.018370 17.09746 7.27225 4.46108 0.000621 -0.030254 0.048140 16.05609 8.27354 8.68782 0.148490 -0.051613 0.008056 16.69217 5.90668 8.75547 0.116021 0.159225 0.032836 18.42883 8.65888 10.10260 0.040874 0.354520 0.126413 19.05588 7.11929 10.07829 0.105048 -0.089575 0.052411 19.10976 5.36545 4.40178 -0.099866 -0.040318 0.103472 18.65050 4.37132 5.67104 0.040386 -0.099286 0.076770 ----------------------------------------------------------------------------------- total drift: 0.008904 -0.058245 -0.003002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4593395423 eV energy without entropy= -383.4968761046 energy(sigma->0) = -383.47185173 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.506 0.017 2.195 3 0.672 1.503 0.017 2.192 4 0.672 1.494 0.013 2.178 5 0.672 1.507 0.017 2.197 6 0.671 1.503 0.017 2.192 7 0.667 0.960 0.333 1.959 8 0.673 0.959 0.318 1.949 9 0.677 0.962 0.268 1.907 10 0.679 0.983 0.238 1.900 11 0.680 0.982 0.235 1.896 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.949 14 0.673 0.964 0.274 1.911 15 0.678 0.984 0.240 1.902 16 0.680 0.981 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.981 0.005 4.220 23 1.242 2.952 0.010 4.204 24 1.245 2.943 0.010 4.198 25 0.973 2.193 0.006 3.172 26 0.964 2.235 0.014 3.212 27 0.966 2.231 0.014 3.211 28 0.974 2.191 0.006 3.171 29 0.964 2.258 0.014 3.236 30 0.964 2.229 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 0.154 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 0.152 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 0.153 48 0.161 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 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 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.155 0.006 0.000 0.161 62 0.154 0.006 0.000 0.160 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.151 68 0.150 0.001 0.000 0.151 69 0.163 0.004 0.000 0.167 70 0.162 0.004 0.000 0.166 71 0.160 0.004 0.000 0.164 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.79 3.04 91.93 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 699.182 User time (sec): 626.472 System time (sec): 72.710 Elapsed time (sec): 698.954 Maximum memory used (kb): 1294800. Average memory used (kb): N/A Minor page faults: 380835 Major page faults: 0 Voluntary context switches: 11523