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 02:12:03 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.224 0.525 0.341- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.276 0.395 0.292- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.639 0.642 0.472- 53 1.09 52 1.10 12 1.82 13 1.84 5 0.548 0.587 0.488- 56 1.08 57 1.09 55 1.10 12 1.87 6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.455 0.471 0.370- 45 1.50 44 1.52 27 1.73 25 1.75 11 0.383 0.420 0.500- 46 1.48 47 1.49 26 1.72 25 1.74 12 0.602 0.579 0.426- 22 1.65 21 1.66 4 1.82 5 1.87 13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.84 6 1.87 14 0.627 0.424 0.420- 64 1.49 63 1.49 22 1.63 28 1.73 15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.557 0.368 0.546- 68 1.49 67 1.49 29 1.72 28 1.77 17 0.291 0.521 0.201- 33 0.98 7 1.65 18 0.318 0.509 0.370- 7 1.65 9 1.65 19 0.202 0.560 0.165- 40 0.97 8 1.68 20 0.142 0.595 0.287- 41 0.97 8 1.67 21 0.593 0.586 0.317- 54 0.97 12 1.66 22 0.617 0.501 0.448- 14 1.63 12 1.65 23 0.630 0.716 0.317- 61 0.97 13 1.67 24 0.681 0.769 0.443- 62 0.97 13 1.66 25 0.402 0.473 0.418- 11 1.74 10 1.75 9 1.75 26 0.355 0.458 0.585- 49 1.01 48 1.01 11 1.72 27 0.467 0.556 0.360- 51 1.02 50 1.05 10 1.73 28 0.582 0.372 0.439- 14 1.73 15 1.75 16 1.77 29 0.592 0.387 0.632- 70 1.01 69 1.01 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.232 0.576 0.365- 1 1.11 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.358- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.192- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.114 0.582 0.313- 20 0.97 42 0.386 0.557 0.285- 9 1.48 43 0.368 0.596 0.436- 9 1.49 44 0.482 0.423 0.426- 10 1.52 45 0.461 0.452 0.274- 10 1.50 46 0.352 0.371 0.459- 11 1.48 47 0.423 0.386 0.539- 11 1.49 48 0.323 0.475 0.574- 26 1.01 49 0.371 0.488 0.629- 26 1.01 50 0.498 0.566 0.334- 27 1.05 51 0.469 0.577 0.422- 27 1.02 52 0.632 0.642 0.544- 4 1.10 53 0.672 0.623 0.460- 4 1.09 54 0.606 0.627 0.293- 21 0.97 55 0.544 0.576 0.559- 5 1.10 56 0.537 0.541 0.457- 5 1.08 57 0.528 0.630 0.466- 5 1.09 58 0.585 0.828 0.442- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.637 0.754 0.279- 23 0.97 62 0.682 0.804 0.487- 24 0.97 63 0.638 0.419 0.324- 14 1.49 64 0.666 0.404 0.475- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.01 70 0.619 0.358 0.645- 29 1.01 71 0.622 0.271 0.268- 30 1.02 72 0.607 0.222 0.354- 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) 0.224124050 0.525231060 0.340635830 0.276122770 0.395069820 0.291883130 0.145898070 0.453975220 0.241923880 0.638757280 0.642180940 0.471948990 0.547538470 0.587034240 0.488110680 0.586164160 0.777573500 0.471807440 0.278110820 0.488333160 0.298988050 0.177480770 0.533666350 0.259689550 0.369302900 0.537924420 0.374416270 0.455408070 0.471432610 0.369703290 0.383388710 0.419566480 0.500457610 0.601511980 0.578756370 0.426199150 0.633928960 0.727671630 0.426770940 0.626984810 0.423706730 0.420443320 0.562086610 0.322677860 0.350121650 0.557108760 0.368402470 0.545566280 0.290604720 0.521173020 0.200963830 0.317783120 0.508749670 0.369908220 0.201952600 0.559780370 0.165485340 0.142065070 0.594719610 0.286702530 0.593235840 0.585675970 0.317368840 0.616809890 0.501332800 0.447908230 0.629504650 0.716313080 0.316542460 0.681341020 0.768942780 0.442667880 0.402330330 0.473419870 0.417523300 0.354677870 0.458302420 0.585042150 0.466600590 0.555835130 0.360353920 0.581554570 0.371940520 0.438576020 0.592498010 0.387322540 0.631809450 0.597003700 0.259945460 0.312613100 0.212539690 0.496603150 0.399119160 0.232010250 0.576065500 0.364821120 0.265145290 0.541430740 0.170275890 0.270957660 0.372025400 0.357680720 0.307829170 0.375965420 0.265146100 0.249343500 0.377964500 0.247200720 0.119377040 0.460204590 0.191870670 0.130369640 0.436274960 0.304140300 0.168300070 0.414161640 0.218344140 0.183413640 0.582676680 0.122210530 0.113703270 0.582374440 0.312793830 0.385555870 0.557223540 0.284899170 0.368497770 0.596106740 0.435984380 0.482361530 0.423053370 0.426149450 0.460501060 0.451578990 0.273761490 0.352337510 0.370868750 0.459415980 0.423409620 0.386031640 0.538500330 0.323132700 0.474515080 0.573850260 0.370719240 0.488490800 0.628848830 0.498257880 0.565503200 0.333768430 0.468630490 0.576814120 0.421850370 0.631964520 0.641860010 0.544166520 0.672066120 0.622760970 0.459692420 0.605960490 0.626681260 0.293154030 0.543599040 0.575728510 0.559192850 0.536538740 0.540911120 0.457396700 0.528298530 0.630388020 0.465895780 0.585388470 0.828071220 0.442398710 0.588161820 0.783234880 0.544764540 0.554033330 0.753626780 0.456691990 0.637380440 0.753793290 0.278682490 0.681649920 0.803805450 0.487429090 0.638393220 0.419122780 0.323674030 0.666110870 0.403857010 0.475331060 0.520285850 0.290712080 0.382933920 0.553826640 0.365577660 0.270804040 0.520105620 0.418054830 0.553153520 0.539636370 0.299112290 0.556874770 0.598621560 0.435804430 0.647083420 0.619230280 0.358344760 0.645458830 0.621636610 0.271131270 0.268374730 0.606517350 0.222135000 0.353891410 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) 0.22412405 0.52523106 0.34063583 0.27612277 0.39506982 0.29188313 0.14589807 0.45397522 0.24192388 0.63875728 0.64218094 0.47194899 0.54753847 0.58703424 0.48811068 0.58616416 0.77757350 0.47180744 0.27811082 0.48833316 0.29898805 0.17748077 0.53366635 0.25968955 0.36930290 0.53792442 0.37441627 0.45540807 0.47143261 0.36970329 0.38338871 0.41956648 0.50045761 0.60151198 0.57875637 0.42619915 0.63392896 0.72767163 0.42677094 0.62698481 0.42370673 0.42044332 0.56208661 0.32267786 0.35012165 0.55710876 0.36840247 0.54556628 0.29060472 0.52117302 0.20096383 0.31778312 0.50874967 0.36990822 0.20195260 0.55978037 0.16548534 0.14206507 0.59471961 0.28670253 0.59323584 0.58567597 0.31736884 0.61680989 0.50133280 0.44790823 0.62950465 0.71631308 0.31654246 0.68134102 0.76894278 0.44266788 0.40233033 0.47341987 0.41752330 0.35467787 0.45830242 0.58504215 0.46660059 0.55583513 0.36035392 0.58155457 0.37194052 0.43857602 0.59249801 0.38732254 0.63180945 0.59700370 0.25994546 0.31261310 0.21253969 0.49660315 0.39911916 0.23201025 0.57606550 0.36482112 0.26514529 0.54143074 0.17027589 0.27095766 0.37202540 0.35768072 0.30782917 0.37596542 0.26514610 0.24934350 0.37796450 0.24720072 0.11937704 0.46020459 0.19187067 0.13036964 0.43627496 0.30414030 0.16830007 0.41416164 0.21834414 0.18341364 0.58267668 0.12221053 0.11370327 0.58237444 0.31279383 0.38555587 0.55722354 0.28489917 0.36849777 0.59610674 0.43598438 0.48236153 0.42305337 0.42614945 0.46050106 0.45157899 0.27376149 0.35233751 0.37086875 0.45941598 0.42340962 0.38603164 0.53850033 0.32313270 0.47451508 0.57385026 0.37071924 0.48849080 0.62884883 0.49825788 0.56550320 0.33376843 0.46863049 0.57681412 0.42185037 0.63196452 0.64186001 0.54416652 0.67206612 0.62276097 0.45969242 0.60596049 0.62668126 0.29315403 0.54359904 0.57572851 0.55919285 0.53653874 0.54091112 0.45739670 0.52829853 0.63038802 0.46589578 0.58538847 0.82807122 0.44239871 0.58816182 0.78323488 0.54476454 0.55403333 0.75362678 0.45669199 0.63738044 0.75379329 0.27868249 0.68164992 0.80380545 0.48742909 0.63839322 0.41912278 0.32367403 0.66611087 0.40385701 0.47533106 0.52028585 0.29071208 0.38293392 0.55382664 0.36557766 0.27080404 0.52010562 0.41805483 0.55315352 0.53963637 0.29911229 0.55687477 0.59862156 0.43580443 0.64708342 0.61923028 0.35834476 0.64545883 0.62163661 0.27113127 0.26837473 0.60651735 0.22213500 0.35389141 position of ions in cartesian coordinates (Angst): 6.72372150 10.50462120 5.10953745 8.28368310 7.90139640 4.37824695 4.37694210 9.07950440 3.62885820 19.16271840 12.84361880 7.07923485 16.42615410 11.74068480 7.32166020 17.58492480 15.55147000 7.07711160 8.34332460 9.76666320 4.48482075 5.32442310 10.67332700 3.89534325 11.07908700 10.75848840 5.61624405 13.66224210 9.42865220 5.54554935 11.50166130 8.39132960 7.50686415 18.04535940 11.57512740 6.39298725 19.01786880 14.55343260 6.40156410 18.80954430 8.47413460 6.30664980 16.86259830 6.45355720 5.25182475 16.71326280 7.36804940 8.18349420 8.71814160 10.42346040 3.01445745 9.53349360 10.17499340 5.54862330 6.05857800 11.19560740 2.48228010 4.26195210 11.89439220 4.30053795 17.79707520 11.71351940 4.76053260 18.50429670 10.02665600 6.71862345 18.88513950 14.32626160 4.74813690 20.44023060 15.37885560 6.64001820 12.06990990 9.46839740 6.26284950 10.64033610 9.16604840 8.77563225 13.99801770 11.11670260 5.40530880 17.44663710 7.43881040 6.57864030 17.77494030 7.74645080 9.47714175 17.91011100 5.19890920 4.68919650 6.37619070 9.93206300 5.98678740 6.96030750 11.52131000 5.47231680 7.95435870 10.82861480 2.55413835 8.12872980 7.44050800 5.36521080 9.23487510 7.51930840 3.97719150 7.48030500 7.55929000 3.70801080 3.58131120 9.20409180 2.87806005 3.91108920 8.72549920 4.56210450 5.04900210 8.28323280 3.27516210 5.50240920 11.65353360 1.83315795 3.41109810 11.64748880 4.69190745 11.56667610 11.14447080 4.27348755 11.05493310 11.92213480 6.53976570 14.47084590 8.46106740 6.39224175 13.81503180 9.03157980 4.10642235 10.57012530 7.41737500 6.89123970 12.70228860 7.72063280 8.07750495 9.69398100 9.49030160 8.60775390 11.12157720 9.76981600 9.43273245 14.94773640 11.31006400 5.00652645 14.05891470 11.53628240 6.32775555 18.95893560 12.83720020 8.16249780 20.16198360 12.45521940 6.89538630 18.17881470 12.53362520 4.39731045 16.30797120 11.51457020 8.38789275 16.09616220 10.81822240 6.86095050 15.84895590 12.60776040 6.98843670 17.56165410 16.56142440 6.63598065 17.64485460 15.66469760 8.17146810 16.62099990 15.07253560 6.85037985 19.12141320 15.07586580 4.18023735 20.44949760 16.07610900 7.31143635 19.15179660 8.38245560 4.85511045 19.98332610 8.07714020 7.12996590 15.60857550 5.81424160 5.74400880 16.61479920 7.31155320 4.06206060 15.60316860 8.36109660 8.29730280 16.18909110 5.98224580 8.35312155 17.95864680 8.71608860 9.70625130 18.57690840 7.16689520 9.68188245 18.64909830 5.42262540 4.02562095 18.19552050 4.44270000 5.30837115 -------------------------------------------------------------------------------------------------------- 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 563058. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8026. 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 2422 Maximum index for augmentation-charges 1421 (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) : 0.1453850E+04 (-0.4427699E+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 = 15580.25065443 -Hartree energ DENC = -21090.77621903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81785553 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01339155 eigenvalues EBANDS = -1106.30564234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.84999232 eV energy without entropy = 1453.83660077 energy(sigma->0) = 1453.84552847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222496E+04 (-0.1147528E+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 = 15580.25065443 -Hartree energ DENC = -21090.77621903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81785553 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02883501 eigenvalues EBANDS = -2328.81711423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.35396389 eV energy without entropy = 231.32512888 energy(sigma->0) = 231.34435222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5937861E+03 (-0.5896485E+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 = 15580.25065443 -Hartree energ DENC = -21090.77621903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81785553 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02222438 eigenvalues EBANDS = -2922.59658587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.43211838 eV energy without entropy = -362.45434276 energy(sigma->0) = -362.43952651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7012603E+02 (-0.6984870E+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 = 15580.25065443 -Hartree energ DENC = -21090.77621903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81785553 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02536288 eigenvalues EBANDS = -2992.72575429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.55814830 eV energy without entropy = -432.58351118 energy(sigma->0) = -432.56660259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1565704E+01 (-0.1562538E+01) number of electron 183.9999952 magnetization augmentation part 8.2845402 magnetization Broyden mixing: rms(total) = 0.42804E+01 rms(broyden)= 0.42780E+01 rms(prec ) = 0.44401E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21090.77621903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81785553 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02541253 eigenvalues EBANDS = -2994.29150779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.12385214 eV energy without entropy = -434.14926468 energy(sigma->0) = -434.13232299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595447E+02 (-0.1491561E+02) number of electron 183.9999965 magnetization augmentation part 6.3788566 magnetization Broyden mixing: rms(total) = 0.20887E+01 rms(broyden)= 0.20880E+01 rms(prec ) = 0.21267E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 1.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21519.22429364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.04235669 PAW double counting = 10170.27642797 -10024.80029078 entropy T*S EENTRO = 0.03247509 eigenvalues EBANDS = -2539.98841326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.16937791 eV energy without entropy = -388.20185300 energy(sigma->0) = -388.18020294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3460438E+01 (-0.1290341E+01) number of electron 183.9999967 magnetization augmentation part 6.0945041 magnetization Broyden mixing: rms(total) = 0.10426E+01 rms(broyden)= 0.10423E+01 rms(prec ) = 0.10675E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 1.2910 1.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21661.91430863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.16055989 PAW double counting = 15126.41833018 -14981.66211146 entropy T*S EENTRO = 0.01555644 eigenvalues EBANDS = -2401.21932639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.70893995 eV energy without entropy = -384.72449639 energy(sigma->0) = -384.71412543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1467889E+01 (-0.1865654E+00) number of electron 183.9999966 magnetization augmentation part 6.1885511 magnetization Broyden mixing: rms(total) = 0.42180E+00 rms(broyden)= 0.42177E+00 rms(prec ) = 0.44053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 2.3060 1.0808 1.0808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21737.12552021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.16248653 PAW double counting = 17405.40480778 -17260.86947768 entropy T*S EENTRO = 0.03293995 eigenvalues EBANDS = -2328.33864741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24105101 eV energy without entropy = -383.27399096 energy(sigma->0) = -383.25203099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5563416E+00 (-0.6382075E-01) number of electron 183.9999966 magnetization augmentation part 6.1601788 magnetization Broyden mixing: rms(total) = 0.10064E+00 rms(broyden)= 0.10051E+00 rms(prec ) = 0.12149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 2.3089 1.0865 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21823.56865802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38343065 PAW double counting = 19128.83002288 -18984.60951326 entropy T*S EENTRO = 0.03861687 eigenvalues EBANDS = -2245.25096857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68470942 eV energy without entropy = -382.72332630 energy(sigma->0) = -382.69758171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4514116E-01 (-0.2662272E-01) number of electron 183.9999966 magnetization augmentation part 6.1481635 magnetization Broyden mixing: rms(total) = 0.10027E+00 rms(broyden)= 0.10007E+00 rms(prec ) = 0.11810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2491 2.2446 1.4305 1.0530 1.0530 0.4643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21841.66281686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81523137 PAW double counting = 19165.98526305 -19021.72811026 entropy T*S EENTRO = 0.03935676 eigenvalues EBANDS = -2227.58085234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63956826 eV energy without entropy = -382.67892502 energy(sigma->0) = -382.65268718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2978526E-01 (-0.2125225E-01) number of electron 183.9999966 magnetization augmentation part 6.1486805 magnetization Broyden mixing: rms(total) = 0.68375E-01 rms(broyden)= 0.68127E-01 rms(prec ) = 0.84630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 2.0390 2.0390 1.1404 1.1404 0.9055 0.3600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21854.83813903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01462329 PAW double counting = 19153.34571460 -19009.03752901 entropy T*S EENTRO = 0.04484333 eigenvalues EBANDS = -2214.63165621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60978300 eV energy without entropy = -382.65462633 energy(sigma->0) = -382.62473078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3283102E-01 (-0.2630380E-02) number of electron 183.9999966 magnetization augmentation part 6.1485405 magnetization Broyden mixing: rms(total) = 0.32452E-01 rms(broyden)= 0.32338E-01 rms(prec ) = 0.47737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 2.4639 2.4639 1.1107 1.1107 0.9410 0.9410 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21874.56130316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34612999 PAW double counting = 19164.18823007 -19019.82190101 entropy T*S EENTRO = 0.04760697 eigenvalues EBANDS = -2195.26807487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57695198 eV energy without entropy = -382.62455895 energy(sigma->0) = -382.59282097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1314789E-01 (-0.2097917E-02) number of electron 183.9999966 magnetization augmentation part 6.1466219 magnetization Broyden mixing: rms(total) = 0.23757E-01 rms(broyden)= 0.23736E-01 rms(prec ) = 0.33786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 2.6126 2.6126 1.0967 1.0967 0.8629 0.8629 0.8302 0.3492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21894.86365531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67037025 PAW double counting = 19159.26077115 -19014.85960389 entropy T*S EENTRO = 0.05220415 eigenvalues EBANDS = -2175.31625046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56380409 eV energy without entropy = -382.61600824 energy(sigma->0) = -382.58120547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1167918E-02 (-0.8909634E-03) number of electron 183.9999966 magnetization augmentation part 6.1439049 magnetization Broyden mixing: rms(total) = 0.17726E-01 rms(broyden)= 0.17716E-01 rms(prec ) = 0.26347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 2.8790 2.6429 1.1513 1.1513 0.8858 0.8858 0.8767 0.8767 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21902.96391421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76337907 PAW double counting = 19144.86960030 -19000.45778385 entropy T*S EENTRO = 0.05118830 eigenvalues EBANDS = -2167.31980165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56497201 eV energy without entropy = -382.61616030 energy(sigma->0) = -382.58203477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5950244E-02 (-0.3063655E-03) number of electron 183.9999966 magnetization augmentation part 6.1432566 magnetization Broyden mixing: rms(total) = 0.11446E-01 rms(broyden)= 0.11441E-01 rms(prec ) = 0.18200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 3.5650 2.5393 1.6165 0.8710 0.8710 1.1833 1.0998 0.9705 0.7450 0.3481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21912.78645455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85048073 PAW double counting = 19125.70482261 -18981.28179718 entropy T*S EENTRO = 0.05149154 eigenvalues EBANDS = -2157.60182544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57092225 eV energy without entropy = -382.62241379 energy(sigma->0) = -382.58808610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1049916E-01 (-0.3824213E-03) number of electron 183.9999966 magnetization augmentation part 6.1421301 magnetization Broyden mixing: rms(total) = 0.86348E-02 rms(broyden)= 0.86306E-02 rms(prec ) = 0.12355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 4.0153 2.5232 2.0523 1.0244 1.0244 1.1264 1.0807 0.8863 0.8863 0.7485 0.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21923.43920785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93600722 PAW double counting = 19109.70727667 -18965.28004058 entropy T*S EENTRO = 0.05117822 eigenvalues EBANDS = -2147.04899512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58142141 eV energy without entropy = -382.63259963 energy(sigma->0) = -382.59848082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9862749E-02 (-0.2433632E-03) number of electron 183.9999966 magnetization augmentation part 6.1423391 magnetization Broyden mixing: rms(total) = 0.59954E-02 rms(broyden)= 0.59904E-02 rms(prec ) = 0.83330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 4.7791 2.4724 2.3734 1.1981 1.1981 1.0696 1.0696 1.0373 0.7951 0.7951 0.3480 0.6966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21929.03732413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96247419 PAW double counting = 19105.99174303 -18961.56319159 entropy T*S EENTRO = 0.05148407 eigenvalues EBANDS = -2141.48882976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59128416 eV energy without entropy = -382.64276823 energy(sigma->0) = -382.60844552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7535510E-02 (-0.6452641E-04) number of electron 183.9999966 magnetization augmentation part 6.1421356 magnetization Broyden mixing: rms(total) = 0.42511E-02 rms(broyden)= 0.42483E-02 rms(prec ) = 0.57281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5675 5.5337 2.8273 2.4620 1.6442 1.1550 1.1550 0.9240 0.9240 0.9637 0.9637 0.3480 0.7384 0.7384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21932.89293219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97775875 PAW double counting = 19106.36827460 -18961.93838506 entropy T*S EENTRO = 0.05132366 eigenvalues EBANDS = -2137.65721946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59881967 eV energy without entropy = -382.65014333 energy(sigma->0) = -382.61592756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8318875E-02 (-0.5128806E-04) number of electron 183.9999966 magnetization augmentation part 6.1422010 magnetization Broyden mixing: rms(total) = 0.38965E-02 rms(broyden)= 0.38904E-02 rms(prec ) = 0.46467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5456 6.0267 2.7253 2.4265 1.6120 1.1419 1.1419 1.2002 1.2002 0.8461 0.8461 0.8628 0.7436 0.3480 0.5171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21935.20763258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97684326 PAW double counting = 19111.57861216 -18967.14757210 entropy T*S EENTRO = 0.05171554 eigenvalues EBANDS = -2135.35146486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60713854 eV energy without entropy = -382.65885409 energy(sigma->0) = -382.62437706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1930305E-02 (-0.1121103E-04) number of electron 183.9999966 magnetization augmentation part 6.1422499 magnetization Broyden mixing: rms(total) = 0.25908E-02 rms(broyden)= 0.25901E-02 rms(prec ) = 0.32436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 6.2517 2.8353 2.4007 1.7401 1.7401 1.1305 1.0541 1.0541 0.3480 0.8937 0.8937 0.8573 0.8573 0.7124 0.6161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21935.79597164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97709232 PAW double counting = 19111.30628850 -18966.87402191 entropy T*S EENTRO = 0.05151634 eigenvalues EBANDS = -2134.76633248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60906885 eV energy without entropy = -382.66058519 energy(sigma->0) = -382.62624096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4422703E-02 (-0.2854561E-04) number of electron 183.9999966 magnetization augmentation part 6.1418869 magnetization Broyden mixing: rms(total) = 0.17932E-02 rms(broyden)= 0.17891E-02 rms(prec ) = 0.22224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6185 7.0387 3.4352 2.3544 1.9323 1.2188 1.2188 1.3026 1.3026 1.0063 1.0063 0.8235 0.8235 0.3480 0.7271 0.7271 0.6305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.28971816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97145270 PAW double counting = 19115.33102621 -18970.89942518 entropy T*S EENTRO = 0.05132704 eigenvalues EBANDS = -2134.27051417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61349155 eV energy without entropy = -382.66481859 energy(sigma->0) = -382.63060056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1995510E-02 (-0.7834130E-05) number of electron 183.9999966 magnetization augmentation part 6.1418451 magnetization Broyden mixing: rms(total) = 0.12709E-02 rms(broyden)= 0.12703E-02 rms(prec ) = 0.15303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6363 7.3243 3.6356 2.2458 2.2458 1.6577 1.3940 1.0617 1.0617 0.3480 1.0425 1.0425 0.8641 0.8641 0.8410 0.8410 0.7115 0.6361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.69896452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96818580 PAW double counting = 19116.74509941 -18972.31350179 entropy T*S EENTRO = 0.05141944 eigenvalues EBANDS = -2133.86008544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61548706 eV energy without entropy = -382.66690650 energy(sigma->0) = -382.63262688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1256171E-02 (-0.4803122E-05) number of electron 183.9999966 magnetization augmentation part 6.1419150 magnetization Broyden mixing: rms(total) = 0.68891E-03 rms(broyden)= 0.68859E-03 rms(prec ) = 0.90821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7004 7.8373 4.2912 2.4747 2.4747 1.6103 1.1570 1.1570 1.2399 1.2399 0.3480 1.0140 1.0140 0.8438 0.8438 0.8776 0.7720 0.7720 0.6401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.80912833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96520543 PAW double counting = 19115.90556562 -18971.47362016 entropy T*S EENTRO = 0.05142718 eigenvalues EBANDS = -2133.74855299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61674323 eV energy without entropy = -382.66817042 energy(sigma->0) = -382.63388563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9119173E-03 (-0.3910685E-05) number of electron 183.9999966 magnetization augmentation part 6.1419286 magnetization Broyden mixing: rms(total) = 0.50848E-03 rms(broyden)= 0.50776E-03 rms(prec ) = 0.63392E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7136 8.1317 4.5694 2.5626 2.5626 1.7893 1.2788 1.2788 1.1777 1.1777 0.3480 0.9919 0.9919 0.8331 0.8331 0.9064 0.9064 0.7944 0.7944 0.6309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.89792571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96380002 PAW double counting = 19116.05753132 -18971.62557816 entropy T*S EENTRO = 0.05140933 eigenvalues EBANDS = -2133.65925198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61765515 eV energy without entropy = -382.66906448 energy(sigma->0) = -382.63479159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3897148E-03 (-0.8401464E-06) number of electron 183.9999966 magnetization augmentation part 6.1419268 magnetization Broyden mixing: rms(total) = 0.37308E-03 rms(broyden)= 0.37270E-03 rms(prec ) = 0.45387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7458 8.3367 4.8966 2.7115 2.7115 1.7501 1.7501 1.0913 1.0913 1.2909 1.2909 0.3480 1.0256 1.0256 0.8355 0.8355 0.9837 0.7861 0.7861 0.7353 0.6333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.93007005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96328289 PAW double counting = 19115.43530771 -18971.00338830 entropy T*S EENTRO = 0.05143033 eigenvalues EBANDS = -2133.62696747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61804487 eV energy without entropy = -382.66947520 energy(sigma->0) = -382.63518831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2433133E-03 (-0.9593113E-06) number of electron 183.9999966 magnetization augmentation part 6.1419498 magnetization Broyden mixing: rms(total) = 0.23453E-03 rms(broyden)= 0.23438E-03 rms(prec ) = 0.28424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7636 8.3401 5.3987 2.6992 2.4863 2.1902 2.1902 1.1132 1.1132 0.3480 1.1266 1.1266 1.1052 1.1052 1.1525 0.8368 0.8368 0.8592 0.8592 0.7587 0.7587 0.6312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.95076869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96303454 PAW double counting = 19115.07035258 -18970.63841119 entropy T*S EENTRO = 0.05142719 eigenvalues EBANDS = -2133.60628263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61828818 eV energy without entropy = -382.66971537 energy(sigma->0) = -382.63543058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9756174E-04 (-0.2820995E-06) number of electron 183.9999966 magnetization augmentation part 6.1419415 magnetization Broyden mixing: rms(total) = 0.18814E-03 rms(broyden)= 0.18805E-03 rms(prec ) = 0.22195E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7910 8.4744 5.7300 3.1876 2.5689 2.1116 2.1116 1.3578 1.3578 1.0812 1.0812 1.2366 1.2366 0.3480 0.8400 0.8400 0.9472 0.9472 0.9586 0.7898 0.7898 0.7761 0.6300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.96124572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96325512 PAW double counting = 19115.40314710 -18970.97135982 entropy T*S EENTRO = 0.05143673 eigenvalues EBANDS = -2133.59597917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61838574 eV energy without entropy = -382.66982247 energy(sigma->0) = -382.63553132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6598988E-04 (-0.2223161E-06) number of electron 183.9999966 magnetization augmentation part 6.1419273 magnetization Broyden mixing: rms(total) = 0.10491E-03 rms(broyden)= 0.10485E-03 rms(prec ) = 0.12619E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8089 8.5083 6.0246 3.4203 2.3358 2.3358 2.0839 1.7193 1.7193 1.1040 1.1040 0.3480 1.1484 1.1484 1.0310 1.0310 0.8395 0.8395 0.9865 0.8558 0.8558 0.7678 0.7678 0.6303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.97785892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96339030 PAW double counting = 19115.32148857 -18970.88971351 entropy T*S EENTRO = 0.05142721 eigenvalues EBANDS = -2133.57954541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61845173 eV energy without entropy = -382.66987894 energy(sigma->0) = -382.63559413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2626634E-04 (-0.1218474E-06) number of electron 183.9999966 magnetization augmentation part 6.1419197 magnetization Broyden mixing: rms(total) = 0.76693E-04 rms(broyden)= 0.76630E-04 rms(prec ) = 0.91098E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8454 8.6449 6.4365 3.9037 2.5459 2.5459 1.8701 1.8701 1.4804 1.4804 1.1122 1.1122 0.3480 1.2009 1.2009 0.8398 0.8398 1.0205 1.0205 0.9702 0.8365 0.8365 0.7713 0.7713 0.6300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.98535729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96339685 PAW double counting = 19115.32790388 -18970.89610170 entropy T*S EENTRO = 0.05142859 eigenvalues EBANDS = -2133.57210835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61847800 eV energy without entropy = -382.66990659 energy(sigma->0) = -382.63562086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1748195E-04 (-0.7238416E-07) number of electron 183.9999966 magnetization augmentation part 6.1419267 magnetization Broyden mixing: rms(total) = 0.50854E-04 rms(broyden)= 0.50812E-04 rms(prec ) = 0.59241E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8402 8.7274 6.6442 4.1399 2.5485 2.5485 1.9243 1.9243 1.5612 1.5612 1.1229 1.1229 0.3480 1.1665 1.1665 1.0273 1.0273 0.8396 0.8396 1.0412 0.8713 0.8713 0.7945 0.7789 0.7789 0.6299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.99059866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96333253 PAW double counting = 19115.27162392 -18970.83979808 entropy T*S EENTRO = 0.05142753 eigenvalues EBANDS = -2133.56684274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61849548 eV energy without entropy = -382.66992301 energy(sigma->0) = -382.63563799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5916860E-05 (-0.3124519E-07) number of electron 183.9999966 magnetization augmentation part 6.1419267 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.25065443 -Hartree energ DENC = -21936.99241530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96332680 PAW double counting = 19115.28530126 -18970.85347214 entropy T*S EENTRO = 0.05142766 eigenvalues EBANDS = -2133.56502970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61850140 eV energy without entropy = -382.66992905 energy(sigma->0) = -382.63564395 -------------------------------------------------------------------------------------------------------- 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 -57.5078 2 -57.3445 3 -57.9190 4 -57.6588 5 -57.4187 6 -58.0850 7 -92.9593 8 -93.4601 9 -92.9170 10 -92.6908 11 -92.7061 12 -93.2471 13 -93.6410 14 -93.1519 15 -92.8091 16 -92.7728 17 -79.2768 18 -79.5740 19 -80.3712 20 -80.1856 21 -79.8187 22 -79.9344 23 -80.5852 24 -80.3192 25 -71.9116 26 -72.2623 27 -72.0738 28 -71.9502 29 -72.1639 30 -72.3204 31 -41.6324 32 -41.5340 33 -43.3371 34 -41.1442 35 -41.0967 36 -41.2034 37 -41.7174 38 -41.7542 39 -41.6850 40 -44.7035 41 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----------------------------------------------------------------------------------- 6.72372 10.50462 5.10954 -0.011172 0.009293 -0.001025 8.28368 7.90140 4.37825 -0.001021 0.003412 0.005631 4.37694 9.07950 3.62886 0.001457 0.002078 -0.009152 19.16272 12.84362 7.07923 0.303041 0.043613 0.027024 16.42615 11.74068 7.32166 0.499437 -0.424204 -0.398495 17.58492 15.55147 7.07711 -0.010654 0.008364 0.005469 8.34332 9.76666 4.48482 -0.066413 -0.036768 -0.064820 5.32442 10.67333 3.89534 -0.013102 0.021898 0.000900 11.07909 10.75849 5.61624 -0.215176 -0.216883 -0.021556 13.66224 9.42865 5.54555 -0.219003 -0.414593 -0.176644 11.50166 8.39133 7.50686 0.014497 -0.042149 -0.094146 18.04536 11.57513 6.39299 -0.890894 -0.193288 0.748872 19.01787 14.55343 6.40156 0.135768 0.136127 0.016285 18.80954 8.47413 6.30665 0.094795 -0.205336 -0.071686 16.86260 6.45356 5.25182 -0.062652 -0.040578 0.000672 16.71326 7.36805 8.18349 -0.064761 0.036326 -0.058611 8.71814 10.42346 3.01446 0.016976 -0.013793 -0.002020 9.53349 10.17499 5.54862 -0.066302 0.103947 0.068319 6.05858 11.19561 2.48228 0.003701 -0.007151 0.018969 4.26195 11.89439 4.30054 0.017926 0.000668 -0.007536 17.79708 11.71352 4.76053 -0.056052 -0.238801 0.284535 18.50430 10.02666 6.71862 0.185432 0.463001 -0.009509 18.88514 14.32626 4.74814 -0.001815 -0.005369 -0.017107 20.44023 15.37886 6.64002 0.084583 0.155245 -0.048975 12.06991 9.46840 6.26285 0.338197 0.029988 -0.443465 10.64034 9.16605 8.77563 -0.035850 -0.099464 0.065367 13.99802 11.11670 5.40531 1.541904 0.277566 -0.086346 17.44664 7.43881 6.57864 -0.001123 0.011986 0.109472 17.77494 7.74645 9.47714 -0.160880 -0.016822 -0.044884 17.91011 5.19891 4.68920 0.030556 0.000602 -0.000335 6.37619 9.93206 5.98679 -0.001727 0.002420 -0.000038 6.96031 11.52131 5.47232 -0.003983 -0.010232 -0.007931 7.95436 10.82861 2.55414 -0.021326 0.008110 -0.013185 8.12873 7.44051 5.36521 -0.005033 -0.002878 0.008722 9.23488 7.51931 3.97719 0.000100 0.004129 -0.001151 7.48031 7.55929 3.70801 -0.000099 0.004149 -0.001572 3.58131 9.20409 2.87806 0.004574 -0.000851 0.003135 3.91109 8.72550 4.56210 -0.002041 0.003779 -0.001446 5.04900 8.28323 3.27516 -0.002618 -0.007511 -0.003009 5.50241 11.65353 1.83316 -0.018422 0.012997 -0.012063 3.41110 11.64749 4.69191 -0.017887 -0.017353 0.011683 11.56668 11.14447 4.27349 -0.125134 -0.013283 -0.097229 11.05493 11.92213 6.53977 0.016502 0.106939 0.058368 14.47085 8.46107 6.39224 -0.100334 0.370211 -0.237269 13.81503 9.03158 4.10642 -0.233623 -0.332861 0.098484 10.57013 7.41737 6.89124 -0.131058 -0.175013 0.042852 12.70229 7.72063 8.07750 -0.006731 -0.022876 0.034774 9.69398 9.49030 8.60775 -0.128059 0.051117 0.009540 11.12158 9.76982 9.43273 0.049559 0.091549 0.104697 14.94774 11.31006 5.00653 -0.884142 -0.067786 -0.109797 14.05891 11.53628 6.32776 -0.169138 0.320944 0.382270 18.95894 12.83720 8.16250 0.185678 0.022678 -0.016675 20.16198 12.45522 6.89539 0.717564 0.193598 0.099379 18.17881 12.53363 4.39731 0.031622 0.292151 -0.155773 16.30797 11.51457 8.38789 0.448872 0.419601 0.122413 16.09616 10.81822 6.86095 -1.237189 -0.410224 -0.284000 15.84896 12.60776 6.98844 -0.232873 -0.056663 0.104339 17.56165 16.56142 6.63598 0.016826 -0.038725 0.005347 17.64485 15.66470 8.17147 0.015367 -0.009835 -0.015758 16.62100 15.07254 6.85038 -0.002280 -0.015042 -0.005645 19.12141 15.07587 4.18024 -0.002379 0.021687 -0.049640 20.44950 16.07611 7.31144 0.017099 0.062787 0.019786 19.15180 8.38246 4.85511 0.013270 -0.033079 -0.023254 19.98333 8.07714 7.12997 0.055885 -0.067582 0.018312 15.60858 5.81424 5.74401 0.013074 -0.005772 -0.001462 16.61480 7.31155 4.06206 0.000375 0.021124 -0.032652 15.60317 8.36110 8.29730 0.070629 -0.040099 0.032409 16.18909 5.98225 8.35312 0.020059 -0.012969 0.001168 17.95865 8.71609 9.70625 0.036111 0.127349 0.046764 18.57691 7.16690 9.68188 0.239596 -0.136335 0.078408 18.64910 5.42263 4.02562 -0.017903 -0.019643 0.019888 18.19552 4.44270 5.30837 -0.000181 0.010378 -0.028392 ----------------------------------------------------------------------------------- total drift: -0.006115 -0.029217 -0.021833 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.6185013957 eV energy without entropy= -382.6699290526 energy(sigma->0) = -382.63564395 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.192 4 0.676 1.523 0.014 2.213 5 0.673 1.522 0.018 2.214 6 0.671 1.504 0.017 2.192 7 0.667 0.962 0.336 1.965 8 0.672 0.958 0.317 1.947 9 0.681 0.962 0.266 1.909 10 0.684 0.985 0.234 1.903 11 0.681 0.993 0.242 1.916 12 0.667 0.976 0.349 1.991 13 0.673 0.966 0.323 1.962 14 0.674 0.972 0.280 1.927 15 0.679 0.982 0.237 1.898 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.973 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.245 2.948 0.011 4.203 22 1.233 2.983 0.004 4.221 23 1.242 2.954 0.010 4.205 24 1.245 2.947 0.011 4.203 25 0.975 2.198 0.006 3.179 26 0.963 2.241 0.014 3.219 27 0.988 2.195 0.016 3.199 28 0.975 2.195 0.006 3.176 29 0.961 2.248 0.014 3.224 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 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 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.154 44 0.149 0.001 0.000 0.149 45 0.151 0.001 0.000 0.151 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.154 0.004 0.000 0.158 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.161 53 0.162 0.002 0.000 0.164 54 0.150 0.006 0.000 0.156 55 0.161 0.002 0.000 0.163 56 0.166 0.003 0.000 0.169 57 0.163 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 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 0.154 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 0.163 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.16 55.86 3.07 92.08 total amount of memory used by VASP MPI-rank0 563058. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8026. 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): 696.551 User time (sec): 628.368 System time (sec): 68.183 Elapsed time (sec): 698.360 Maximum memory used (kb): 1295268. Average memory used (kb): N/A Minor page faults: 384844 Major page faults: 0 Voluntary context switches: 12859