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 06:43:35 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 0.204 0.534 0.295- 31 1.09 32 1.13 8 1.81 7 1.87 2 0.252 0.393 0.262- 36 1.08 34 1.09 35 1.10 7 1.84 3 0.121 0.460 0.208- 39 1.11 38 1.12 37 1.13 8 1.85 4 0.658 0.649 0.506- 52 1.11 53 1.14 13 1.82 12 1.91 5 0.558 0.576 0.525- 56 1.09 57 1.12 55 1.18 12 1.99 6 0.607 0.782 0.502- 58 1.12 60 1.13 59 1.15 13 1.94 7 0.254 0.485 0.259- 17 1.71 18 1.75 2 1.84 1 1.87 8 0.158 0.533 0.218- 19 1.66 20 1.68 1 1.81 3 1.85 9 0.351 0.543 0.337- 42 1.32 43 1.34 18 1.72 25 1.78 10 0.442 0.472 0.347- 44 1.40 45 1.42 27 1.69 25 1.73 11 0.367 0.424 0.462- 46 1.47 47 1.50 26 1.80 25 1.80 12 0.619 0.577 0.473- 21 1.72 22 1.77 4 1.91 5 1.99 13 0.656 0.731 0.453- 24 1.71 4 1.82 6 1.94 23 1.98 14 0.653 0.426 0.471- 63 1.55 64 1.58 22 1.74 28 1.78 15 0.582 0.328 0.390- 65 1.44 66 1.50 30 1.72 28 1.78 16 0.577 0.355 0.577- 67 1.60 68 1.61 28 1.74 29 1.81 17 0.260 0.496 0.147- 33 1.24 7 1.71 18 0.306 0.495 0.309- 9 1.72 7 1.75 19 0.179 0.552 0.119- 40 1.08 8 1.66 20 0.129 0.588 0.281- 41 1.14 8 1.68 21 0.622 0.579 0.358- 54 0.98 12 1.72 22 0.654 0.510 0.505- 14 1.74 12 1.77 23 0.685 0.704 0.339- 61 1.21 13 1.98 24 0.693 0.794 0.467- 62 1.04 13 1.71 25 0.389 0.488 0.391- 10 1.73 9 1.78 11 1.80 26 0.327 0.450 0.546- 48 0.98 49 1.13 11 1.80 27 0.467 0.547 0.365- 51 0.93 50 1.15 10 1.69 28 0.604 0.377 0.478- 16 1.74 15 1.78 14 1.78 29 0.608 0.379 0.676- 70 1.03 69 1.16 16 1.81 30 0.611 0.265 0.340- 71 0.97 72 1.17 15 1.72 31 0.191 0.505 0.351- 1 1.09 32 0.217 0.586 0.310- 1 1.13 33 0.245 0.549 0.118- 17 1.24 34 0.246 0.361 0.320- 2 1.09 35 0.282 0.365 0.241- 2 1.10 36 0.224 0.382 0.219- 2 1.08 37 0.096 0.475 0.156- 3 1.13 38 0.103 0.450 0.272- 3 1.12 39 0.140 0.414 0.186- 3 1.11 40 0.157 0.591 0.092- 19 1.08 41 0.093 0.572 0.288- 20 1.14 42 0.368 0.568 0.263- 9 1.32 43 0.345 0.593 0.395- 9 1.34 44 0.457 0.412 0.382- 10 1.40 45 0.438 0.457 0.255- 10 1.42 46 0.337 0.378 0.414- 11 1.47 47 0.406 0.385 0.495- 11 1.50 48 0.298 0.467 0.528- 26 0.98 49 0.338 0.496 0.584- 26 1.13 50 0.488 0.569 0.308- 27 1.15 51 0.478 0.580 0.402- 27 0.93 52 0.660 0.647 0.580- 4 1.11 53 0.694 0.642 0.486- 4 1.14 54 0.628 0.620 0.325- 21 0.98 55 0.547 0.577 0.600- 5 1.18 56 0.537 0.537 0.496- 5 1.09 57 0.538 0.620 0.502- 5 1.12 58 0.604 0.834 0.474- 6 1.12 59 0.611 0.786 0.578- 6 1.15 60 0.572 0.761 0.499- 6 1.13 61 0.669 0.753 0.303- 23 1.21 62 0.700 0.811 0.531- 24 1.04 63 0.661 0.419 0.370- 14 1.55 64 0.693 0.397 0.528- 14 1.58 65 0.538 0.304 0.417- 15 1.44 66 0.574 0.367 0.305- 15 1.50 67 0.531 0.392 0.595- 16 1.60 68 0.570 0.276 0.586- 16 1.61 69 0.615 0.436 0.668- 29 1.16 70 0.640 0.361 0.689- 29 1.03 71 0.630 0.270 0.287- 30 0.97 72 0.615 0.211 0.368- 30 1.17 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) 0.203866610 0.534281540 0.295404640 0.251941930 0.392710640 0.262198650 0.121223460 0.459500890 0.207670610 0.657660760 0.648802570 0.505982360 0.558239380 0.575594470 0.524804120 0.606635840 0.781739780 0.501555610 0.253716050 0.484810030 0.259032310 0.157764280 0.533376720 0.217978140 0.351480080 0.543230060 0.337174540 0.441660500 0.471898450 0.347090740 0.366680970 0.423645180 0.462182400 0.619191730 0.577254280 0.472532940 0.655771590 0.730626590 0.452601130 0.653266730 0.426253080 0.471370870 0.581578180 0.328098220 0.389833870 0.577323670 0.355485670 0.577033950 0.260334930 0.495793450 0.146744280 0.306177840 0.494840960 0.309004250 0.178717900 0.551967220 0.118748190 0.129198300 0.588090460 0.281215660 0.621580580 0.579310520 0.358260920 0.653824350 0.509542080 0.504514600 0.684732510 0.704343530 0.339438340 0.693298370 0.794085080 0.467194520 0.389180320 0.487840340 0.390760150 0.327277180 0.450064530 0.545737300 0.466626660 0.546699430 0.364525440 0.603852090 0.376879600 0.478245030 0.608401230 0.378950020 0.675967820 0.611415220 0.264947230 0.339773470 0.190501640 0.505209570 0.351130760 0.217096310 0.585894900 0.310052510 0.244873230 0.549169770 0.117994320 0.245802190 0.360832650 0.319613460 0.282137170 0.365417240 0.241046530 0.224382600 0.381646680 0.218669990 0.096064330 0.475322500 0.156167840 0.103375150 0.450177780 0.272072600 0.139520220 0.414043340 0.186238720 0.157330690 0.590824600 0.092368540 0.093138210 0.571650400 0.288218960 0.368279990 0.568434590 0.262908790 0.344544560 0.593250050 0.394530110 0.457448280 0.411757690 0.382223940 0.438096290 0.456589930 0.254679670 0.336817570 0.378036110 0.414300930 0.406068550 0.384743350 0.495296800 0.298005670 0.467470860 0.528042780 0.337974540 0.496127480 0.584247170 0.487926730 0.569206790 0.308271740 0.477829110 0.579912310 0.402091680 0.660308940 0.646711920 0.579732280 0.693884870 0.642422330 0.485850730 0.628227910 0.620012620 0.325001860 0.546635670 0.577223650 0.600115730 0.536744510 0.537116000 0.496054710 0.538417110 0.619966350 0.501843500 0.603786430 0.833622940 0.473584920 0.611277540 0.786253010 0.577501750 0.571839880 0.760620770 0.498856930 0.669479160 0.753443560 0.303244350 0.699948730 0.811306100 0.530999100 0.661029690 0.419491500 0.369788150 0.692983350 0.396926170 0.528207860 0.538432420 0.303590940 0.416735300 0.573785210 0.366711200 0.305280350 0.530953400 0.392479040 0.594534420 0.570206010 0.275859860 0.585589940 0.614729540 0.435714860 0.667957500 0.639957510 0.361126730 0.689238860 0.629718350 0.269657720 0.287054010 0.615499500 0.210667920 0.367891910 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) 0.20386661 0.53428154 0.29540464 0.25194193 0.39271064 0.26219865 0.12122346 0.45950089 0.20767061 0.65766076 0.64880257 0.50598236 0.55823938 0.57559447 0.52480412 0.60663584 0.78173978 0.50155561 0.25371605 0.48481003 0.25903231 0.15776428 0.53337672 0.21797814 0.35148008 0.54323006 0.33717454 0.44166050 0.47189845 0.34709074 0.36668097 0.42364518 0.46218240 0.61919173 0.57725428 0.47253294 0.65577159 0.73062659 0.45260113 0.65326673 0.42625308 0.47137087 0.58157818 0.32809822 0.38983387 0.57732367 0.35548567 0.57703395 0.26033493 0.49579345 0.14674428 0.30617784 0.49484096 0.30900425 0.17871790 0.55196722 0.11874819 0.12919830 0.58809046 0.28121566 0.62158058 0.57931052 0.35826092 0.65382435 0.50954208 0.50451460 0.68473251 0.70434353 0.33943834 0.69329837 0.79408508 0.46719452 0.38918032 0.48784034 0.39076015 0.32727718 0.45006453 0.54573730 0.46662666 0.54669943 0.36452544 0.60385209 0.37687960 0.47824503 0.60840123 0.37895002 0.67596782 0.61141522 0.26494723 0.33977347 0.19050164 0.50520957 0.35113076 0.21709631 0.58589490 0.31005251 0.24487323 0.54916977 0.11799432 0.24580219 0.36083265 0.31961346 0.28213717 0.36541724 0.24104653 0.22438260 0.38164668 0.21866999 0.09606433 0.47532250 0.15616784 0.10337515 0.45017778 0.27207260 0.13952022 0.41404334 0.18623872 0.15733069 0.59082460 0.09236854 0.09313821 0.57165040 0.28821896 0.36827999 0.56843459 0.26290879 0.34454456 0.59325005 0.39453011 0.45744828 0.41175769 0.38222394 0.43809629 0.45658993 0.25467967 0.33681757 0.37803611 0.41430093 0.40606855 0.38474335 0.49529680 0.29800567 0.46747086 0.52804278 0.33797454 0.49612748 0.58424717 0.48792673 0.56920679 0.30827174 0.47782911 0.57991231 0.40209168 0.66030894 0.64671192 0.57973228 0.69388487 0.64242233 0.48585073 0.62822791 0.62001262 0.32500186 0.54663567 0.57722365 0.60011573 0.53674451 0.53711600 0.49605471 0.53841711 0.61996635 0.50184350 0.60378643 0.83362294 0.47358492 0.61127754 0.78625301 0.57750175 0.57183988 0.76062077 0.49885693 0.66947916 0.75344356 0.30324435 0.69994873 0.81130610 0.53099910 0.66102969 0.41949150 0.36978815 0.69298335 0.39692617 0.52820786 0.53843242 0.30359094 0.41673530 0.57378521 0.36671120 0.30528035 0.53095340 0.39247904 0.59453442 0.57020601 0.27585986 0.58558994 0.61472954 0.43571486 0.66795750 0.63995751 0.36112673 0.68923886 0.62971835 0.26965772 0.28705401 0.61549950 0.21066792 0.36789191 position of ions in cartesian coordinates (Angst): 6.11599830 10.68563080 4.43106960 7.55825790 7.85421280 3.93297975 3.63670380 9.19001780 3.11505915 19.72982280 12.97605140 7.58973540 16.74718140 11.51188940 7.87206180 18.19907520 15.63479560 7.52333415 7.61148150 9.69620060 3.88548465 4.73292840 10.66753440 3.26967210 10.54440240 10.86460120 5.05761810 13.24981500 9.43796900 5.20636110 11.00042910 8.47290360 6.93273600 18.57575190 11.54508560 7.08799410 19.67314770 14.61253180 6.78901695 19.59800190 8.52506160 7.07056305 17.44734540 6.56196440 5.84750805 17.31971010 7.10971340 8.65550925 7.81004790 9.91586900 2.20116420 9.18533520 9.89681920 4.63506375 5.36153700 11.03934440 1.78122285 3.87594900 11.76180920 4.21823490 18.64741740 11.58621040 5.37391380 19.61473050 10.19084160 7.56771900 20.54197530 14.08687060 5.09157510 20.79895110 15.88170160 7.00791780 11.67540960 9.75680680 5.86140225 9.81831540 9.00129060 8.18605950 13.99879980 10.93398860 5.46788160 18.11556270 7.53759200 7.17367545 18.25203690 7.57900040 10.13951730 18.34245660 5.29894460 5.09660205 5.71504920 10.10419140 5.26696140 6.51288930 11.71789800 4.65078765 7.34619690 10.98339540 1.76991480 7.37406570 7.21665300 4.79420190 8.46411510 7.30834480 3.61569795 6.73147800 7.63293360 3.28004985 2.88192990 9.50645000 2.34251760 3.10125450 9.00355560 4.08108900 4.18560660 8.28086680 2.79358080 4.71992070 11.81649200 1.38552810 2.79414630 11.43300800 4.32328440 11.04839970 11.36869180 3.94363185 10.33633680 11.86500100 5.91795165 13.72344840 8.23515380 5.73335910 13.14288870 9.13179860 3.82019505 10.10452710 7.56072220 6.21451395 12.18205650 7.69486700 7.42945200 8.94017010 9.34941720 7.92064170 10.13923620 9.92254960 8.76370755 14.63780190 11.38413580 4.62407610 14.33487330 11.59824620 6.03137520 19.80926820 12.93423840 8.69598420 20.81654610 12.84844660 7.28776095 18.84683730 12.40025240 4.87502790 16.39907010 11.54447300 9.00173595 16.10233530 10.74232000 7.44082065 16.15251330 12.39932700 7.52765250 18.11359290 16.67245880 7.10377380 18.33832620 15.72506020 8.66252625 17.15519640 15.21241540 7.48285395 20.08437480 15.06887120 4.54866525 20.99846190 16.22612200 7.96498650 19.83089070 8.38983000 5.54682225 20.78950050 7.93852340 7.92311790 16.15297260 6.07181880 6.25102950 17.21355630 7.33422400 4.57920525 15.92860200 7.84958080 8.91801630 17.10618030 5.51719720 8.78384910 18.44188620 8.71429720 10.01936250 19.19872530 7.22253460 10.33858290 18.89155050 5.39315440 4.30581015 18.46498500 4.21335840 5.51837865 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2384 Maximum index for augmentation-charges 1426 (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) : 0.1400712E+04 (-0.4381774E+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 = 13246.75984515 -Hartree energ DENC = -18844.76591424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.56258316 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02233675 eigenvalues EBANDS = -1066.67180502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1400.71232449 eV energy without entropy = 1400.73466124 energy(sigma->0) = 1400.71977007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1181146E+04 (-0.1107866E+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 = 13246.75984515 -Hartree energ DENC = -18844.76591424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.56258316 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05651524 eigenvalues EBANDS = -2247.89700661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 219.56597489 eV energy without entropy = 219.50945965 energy(sigma->0) = 219.54713648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5658168E+03 (-0.5608712E+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 = 13246.75984515 -Hartree energ DENC = -18844.76591424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.56258316 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01162742 eigenvalues EBANDS = -2813.66891303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -346.25081935 eV energy without entropy = -346.26244677 energy(sigma->0) = -346.25469515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7328076E+02 (-0.7276320E+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 = 13246.75984515 -Hartree energ DENC = -18844.76591424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.56258316 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01188098 eigenvalues EBANDS = -2886.94992227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.53157504 eV energy without entropy = -419.54345601 energy(sigma->0) = -419.53553536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1881397E+01 (-0.1876681E+01) number of electron 184.0000072 magnetization augmentation part 7.9328853 magnetization Broyden mixing: rms(total) = 0.40813E+01 rms(broyden)= 0.40788E+01 rms(prec ) = 0.42466E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -18844.76591424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.56258316 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01191468 eigenvalues EBANDS = -2888.83135276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.41297183 eV energy without entropy = -421.42488650 energy(sigma->0) = -421.41694339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4395167E+02 (-0.1436862E+02) number of electron 184.0000065 magnetization augmentation part 5.8767868 magnetization Broyden mixing: rms(total) = 0.20235E+01 rms(broyden)= 0.20225E+01 rms(prec ) = 0.20609E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0796 1.0796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19257.56034044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.85907569 PAW double counting = 9655.59425003 -9509.52776711 entropy T*S EENTRO = 0.04266048 eigenvalues EBANDS = -2451.87073071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.46130132 eV energy without entropy = -377.50396179 energy(sigma->0) = -377.47552148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3188608E+01 (-0.1177237E+01) number of electron 184.0000062 magnetization augmentation part 5.7310907 magnetization Broyden mixing: rms(total) = 0.10478E+01 rms(broyden)= 0.10475E+01 rms(prec ) = 0.10743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 1.2438 1.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19364.57775849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.03028107 PAW double counting = 13644.32890733 -13498.42672494 entropy T*S EENTRO = 0.03710017 eigenvalues EBANDS = -2347.66604947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.27269358 eV energy without entropy = -374.30979375 energy(sigma->0) = -374.28506030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1511264E+01 (-0.2892277E+00) number of electron 184.0000066 magnetization augmentation part 5.7895186 magnetization Broyden mixing: rms(total) = 0.43353E+00 rms(broyden)= 0.43345E+00 rms(prec ) = 0.45271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 2.1746 1.0370 1.0370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19438.17440652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.27073259 PAW double counting = 15692.45317417 -15546.72659030 entropy T*S EENTRO = 0.02773412 eigenvalues EBANDS = -2276.61362480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.76142998 eV energy without entropy = -372.78916411 energy(sigma->0) = -372.77067469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5378787E+00 (-0.7375131E-01) number of electron 184.0000064 magnetization augmentation part 5.7646058 magnetization Broyden mixing: rms(total) = 0.11596E+00 rms(broyden)= 0.11583E+00 rms(prec ) = 0.13438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 2.2578 1.1577 0.9703 0.9703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19512.52922677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.02907171 PAW double counting = 17077.55123270 -16932.00425180 entropy T*S EENTRO = 0.03783881 eigenvalues EBANDS = -2205.30976666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.22355126 eV energy without entropy = -372.26139007 energy(sigma->0) = -372.23616419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6731020E-01 (-0.2025465E-01) number of electron 184.0000064 magnetization augmentation part 5.7531919 magnetization Broyden mixing: rms(total) = 0.86648E-01 rms(broyden)= 0.86562E-01 rms(prec ) = 0.10165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2414 2.2486 1.2462 0.8641 0.9241 0.9241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19534.94303451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.73137541 PAW double counting = 17201.93652133 -17056.35076870 entropy T*S EENTRO = 0.04039814 eigenvalues EBANDS = -2183.57228349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.15624106 eV energy without entropy = -372.19663920 energy(sigma->0) = -372.16970711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1774561E-01 (-0.3276132E-02) number of electron 184.0000064 magnetization augmentation part 5.7504602 magnetization Broyden mixing: rms(total) = 0.66007E-01 rms(broyden)= 0.65894E-01 rms(prec ) = 0.81184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 2.0739 1.8647 1.0467 1.0467 0.6899 0.6899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19544.50063991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.91417787 PAW double counting = 17202.57637580 -17056.95060639 entropy T*S EENTRO = 0.03942778 eigenvalues EBANDS = -2174.21878134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.13849545 eV energy without entropy = -372.17792323 energy(sigma->0) = -372.15163804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2132808E-01 (-0.1415321E-02) number of electron 184.0000065 magnetization augmentation part 5.7514775 magnetization Broyden mixing: rms(total) = 0.36129E-01 rms(broyden)= 0.36057E-01 rms(prec ) = 0.50626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3096 2.4081 2.4081 1.0399 1.0399 0.8894 0.8894 0.4922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19559.58552386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.17110907 PAW double counting = 17184.12964475 -17038.44770157 entropy T*S EENTRO = 0.03920000 eigenvalues EBANDS = -2159.42544650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.11716736 eV energy without entropy = -372.15636737 energy(sigma->0) = -372.13023403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8631057E-02 (-0.1790364E-02) number of electron 184.0000064 magnetization augmentation part 5.7507455 magnetization Broyden mixing: rms(total) = 0.35433E-01 rms(broyden)= 0.35359E-01 rms(prec ) = 0.44776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 2.5439 2.5439 1.0641 1.0641 0.9439 0.6712 0.6712 0.5347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19577.48981254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.48578082 PAW double counting = 17170.49114727 -17024.76322753 entropy T*S EENTRO = 0.04185171 eigenvalues EBANDS = -2141.87582678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.10853630 eV energy without entropy = -372.15038802 energy(sigma->0) = -372.12248688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1019897E-02 (-0.1089987E-02) number of electron 184.0000064 magnetization augmentation part 5.7471459 magnetization Broyden mixing: rms(total) = 0.27920E-01 rms(broyden)= 0.27780E-01 rms(prec ) = 0.36190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 2.6501 2.6501 1.1162 1.1162 0.9182 0.9182 0.7923 0.5781 0.4005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19584.87292789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.59980691 PAW double counting = 17162.75140930 -17017.01100137 entropy T*S EENTRO = 0.03903072 eigenvalues EBANDS = -2134.61742462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.10955620 eV energy without entropy = -372.14858692 energy(sigma->0) = -372.12256644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7516630E-02 (-0.3665089E-03) number of electron 184.0000064 magnetization augmentation part 5.7460027 magnetization Broyden mixing: rms(total) = 0.15421E-01 rms(broyden)= 0.15348E-01 rms(prec ) = 0.22128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 3.2478 2.5388 1.3692 1.3692 1.0390 1.0390 0.9186 0.6241 0.6241 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19593.30173794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.69447031 PAW double counting = 17148.89013502 -17003.14041611 entropy T*S EENTRO = 0.04035485 eigenvalues EBANDS = -2126.30142971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.11707283 eV energy without entropy = -372.15742768 energy(sigma->0) = -372.13052445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1498369E-01 (-0.5169173E-03) number of electron 184.0000064 magnetization augmentation part 5.7451855 magnetization Broyden mixing: rms(total) = 0.16111E-01 rms(broyden)= 0.16073E-01 rms(prec ) = 0.19666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 4.1226 2.5624 2.2150 0.9550 0.9550 1.1149 0.9557 0.9557 0.6524 0.6524 0.3639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19604.13767410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.78395713 PAW double counting = 17130.12868938 -16984.36481474 entropy T*S EENTRO = 0.03952029 eigenvalues EBANDS = -2115.58328524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.13205652 eV energy without entropy = -372.17157681 energy(sigma->0) = -372.14522995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1031192E-01 (-0.3619167E-03) number of electron 184.0000064 magnetization augmentation part 5.7443685 magnetization Broyden mixing: rms(total) = 0.77300E-02 rms(broyden)= 0.76473E-02 rms(prec ) = 0.97855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 4.9449 2.4752 2.2992 1.0223 1.0223 1.1179 1.0153 1.0153 0.6712 0.6712 0.6343 0.3614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19611.17538505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.83590985 PAW double counting = 17123.24095655 -16977.47562236 entropy T*S EENTRO = 0.04065819 eigenvalues EBANDS = -2108.61043638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.14236844 eV energy without entropy = -372.18302663 energy(sigma->0) = -372.15592117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5188215E-02 (-0.1087449E-03) number of electron 184.0000064 magnetization augmentation part 5.7447662 magnetization Broyden mixing: rms(total) = 0.67512E-02 rms(broyden)= 0.67488E-02 rms(prec ) = 0.81608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 5.0916 2.4458 2.4458 1.0794 1.0794 1.0722 1.0722 0.9868 0.8054 0.8054 0.6318 0.6318 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19613.65549686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.84533066 PAW double counting = 17121.80537694 -16976.03707091 entropy T*S EENTRO = 0.04056352 eigenvalues EBANDS = -2106.14781076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.14755665 eV energy without entropy = -372.18812017 energy(sigma->0) = -372.16107783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5866727E-02 (-0.2807580E-04) number of electron 184.0000064 magnetization augmentation part 5.7447969 magnetization Broyden mixing: rms(total) = 0.46070E-02 rms(broyden)= 0.46058E-02 rms(prec ) = 0.57917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5387 6.0728 2.6296 2.4972 1.6938 1.3405 1.1304 0.9891 0.9891 0.8389 0.8389 0.8449 0.6573 0.6573 0.3624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19614.84170575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.84309362 PAW double counting = 17127.65190083 -16981.88433721 entropy T*S EENTRO = 0.04051451 eigenvalues EBANDS = -2104.96444012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.15342338 eV energy without entropy = -372.19393789 energy(sigma->0) = -372.16692822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8154056E-02 (-0.5850803E-04) number of electron 184.0000064 magnetization augmentation part 5.7447938 magnetization Broyden mixing: rms(total) = 0.39076E-02 rms(broyden)= 0.38861E-02 rms(prec ) = 0.44781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5825 6.5349 2.9801 2.3259 2.3259 0.8976 0.8976 1.0744 1.0744 1.1237 1.1237 0.9432 0.7463 0.6638 0.6638 0.3623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19616.56987817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.83338484 PAW double counting = 17133.08416997 -16987.31586397 entropy T*S EENTRO = 0.04018777 eigenvalues EBANDS = -2103.23512863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16157744 eV energy without entropy = -372.20176520 energy(sigma->0) = -372.17497336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.3190724E-02 (-0.1884579E-04) number of electron 184.0000064 magnetization augmentation part 5.7445178 magnetization Broyden mixing: rms(total) = 0.19039E-02 rms(broyden)= 0.19028E-02 rms(prec ) = 0.22947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5890 6.9401 3.2874 2.2714 2.2714 1.2014 1.2014 1.0849 1.0849 0.9641 0.9641 0.8807 0.7937 0.7937 0.6614 0.6614 0.3623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.10099832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82988116 PAW double counting = 17133.54605373 -16987.77805546 entropy T*S EENTRO = 0.04030556 eigenvalues EBANDS = -2102.70350558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16476816 eV energy without entropy = -372.20507372 energy(sigma->0) = -372.17820335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1626114E-02 (-0.8679212E-05) number of electron 184.0000064 magnetization augmentation part 5.7444076 magnetization Broyden mixing: rms(total) = 0.12164E-02 rms(broyden)= 0.12129E-02 rms(prec ) = 0.15086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6056 7.1603 3.5955 2.2772 2.2772 1.3930 1.3930 0.9450 0.9450 1.0716 1.0716 0.9882 0.8707 0.8707 0.7490 0.6625 0.6625 0.3623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.32125612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82666582 PAW double counting = 17133.09031430 -16987.32247254 entropy T*S EENTRO = 0.04037820 eigenvalues EBANDS = -2102.48157468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16639427 eV energy without entropy = -372.20677248 energy(sigma->0) = -372.17985367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1157118E-02 (-0.3499968E-05) number of electron 184.0000064 magnetization augmentation part 5.7445004 magnetization Broyden mixing: rms(total) = 0.68303E-03 rms(broyden)= 0.68277E-03 rms(prec ) = 0.93922E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6589 7.6957 4.0036 2.3980 2.3980 1.6629 1.4203 1.0014 1.0014 1.0333 1.0333 1.0680 0.9288 0.9288 0.7984 0.7984 0.6636 0.6636 0.3623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.44542704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82421141 PAW double counting = 17133.05243949 -16987.28451072 entropy T*S EENTRO = 0.04036496 eigenvalues EBANDS = -2102.35618023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16755139 eV energy without entropy = -372.20791635 energy(sigma->0) = -372.18100638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1139283E-02 (-0.5315959E-05) number of electron 184.0000064 magnetization augmentation part 5.7444938 magnetization Broyden mixing: rms(total) = 0.48314E-03 rms(broyden)= 0.48288E-03 rms(prec ) = 0.62028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7037 7.9381 4.6938 2.5030 2.5030 1.8138 1.3168 1.3168 0.9610 0.9610 1.1847 1.0432 1.0432 0.8870 0.8870 0.8150 0.8150 0.6630 0.6630 0.3623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.59128909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82297427 PAW double counting = 17132.46975412 -16986.70172333 entropy T*S EENTRO = 0.04036268 eigenvalues EBANDS = -2102.21032008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16869068 eV energy without entropy = -372.20905335 energy(sigma->0) = -372.18214490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4221659E-03 (-0.1359647E-05) number of electron 184.0000064 magnetization augmentation part 5.7444440 magnetization Broyden mixing: rms(total) = 0.29119E-03 rms(broyden)= 0.29071E-03 rms(prec ) = 0.38710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7183 8.1899 4.8534 2.5989 2.5989 1.6248 1.6248 1.3524 1.3524 1.0845 1.0845 0.9626 0.9626 0.9686 0.9686 0.8461 0.8461 0.7606 0.6624 0.6624 0.3623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.64165031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82278543 PAW double counting = 17132.93916381 -16987.17123084 entropy T*S EENTRO = 0.04037734 eigenvalues EBANDS = -2102.16010901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16911284 eV energy without entropy = -372.20949018 energy(sigma->0) = -372.18257195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2144064E-03 (-0.8300274E-06) number of electron 184.0000064 magnetization augmentation part 5.7444335 magnetization Broyden mixing: rms(total) = 0.37270E-03 rms(broyden)= 0.37225E-03 rms(prec ) = 0.43027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7326 8.2124 5.3108 2.6824 2.6824 1.6670 1.6670 1.4630 1.4630 0.9822 0.9822 1.0444 1.0444 1.1115 0.9910 0.9008 0.9008 0.7951 0.7951 0.6632 0.6632 0.3623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.67522643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82265226 PAW double counting = 17132.63997634 -16986.87195700 entropy T*S EENTRO = 0.04039327 eigenvalues EBANDS = -2102.12671644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16932725 eV energy without entropy = -372.20972052 energy(sigma->0) = -372.18279167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1057802E-03 (-0.2907299E-06) number of electron 184.0000064 magnetization augmentation part 5.7444400 magnetization Broyden mixing: rms(total) = 0.18364E-03 rms(broyden)= 0.18343E-03 rms(prec ) = 0.22639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7597 8.4203 5.6125 3.0854 2.6496 2.0252 1.3813 1.3813 1.3640 0.9796 0.9796 1.2234 1.2234 1.1763 1.1763 0.9072 0.9072 0.8823 0.8823 0.6627 0.6627 0.7680 0.3623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.68303298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82242102 PAW double counting = 17132.36957158 -16986.60152507 entropy T*S EENTRO = 0.04038486 eigenvalues EBANDS = -2102.11880317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16943303 eV energy without entropy = -372.20981789 energy(sigma->0) = -372.18289465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8456478E-04 (-0.2993588E-06) number of electron 184.0000064 magnetization augmentation part 5.7444511 magnetization Broyden mixing: rms(total) = 0.12305E-03 rms(broyden)= 0.12284E-03 rms(prec ) = 0.14689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7837 8.5213 6.0668 3.4988 2.5196 2.3267 1.3422 1.3422 1.5659 1.5659 0.9886 0.9886 1.2005 1.0312 1.0312 0.3623 1.0322 0.6628 0.6628 0.8932 0.8932 0.8735 0.8735 0.7814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.70463590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82249486 PAW double counting = 17132.30076494 -16986.53269004 entropy T*S EENTRO = 0.04038108 eigenvalues EBANDS = -2102.09738329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16951759 eV energy without entropy = -372.20989868 energy(sigma->0) = -372.18297795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3136317E-04 (-0.1242683E-06) number of electron 184.0000064 magnetization augmentation part 5.7444417 magnetization Broyden mixing: rms(total) = 0.98217E-04 rms(broyden)= 0.97967E-04 rms(prec ) = 0.11455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7996 8.6503 6.2502 3.8115 2.4730 2.4730 1.3427 1.3427 1.5752 1.5752 1.5241 0.9805 0.9805 0.3623 1.0591 1.0591 1.0829 1.0829 0.8733 0.8733 0.6629 0.6629 0.8354 0.8354 0.8225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.71304194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82258653 PAW double counting = 17132.43603057 -16986.66798869 entropy T*S EENTRO = 0.04037584 eigenvalues EBANDS = -2102.08906202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16954896 eV energy without entropy = -372.20992480 energy(sigma->0) = -372.18300757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2107698E-04 (-0.7837370E-07) number of electron 184.0000064 magnetization augmentation part 5.7444462 magnetization Broyden mixing: rms(total) = 0.84552E-04 rms(broyden)= 0.84515E-04 rms(prec ) = 0.94377E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8198 8.7326 6.5003 4.1279 2.5685 2.5685 2.0429 1.5786 1.5786 1.2772 1.2772 1.3136 0.9836 0.9836 1.0205 1.0205 0.3623 1.0168 1.0168 0.8899 0.8899 0.6628 0.6628 0.8271 0.8271 0.7656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.71886953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82250973 PAW double counting = 17132.40676648 -16986.63872019 entropy T*S EENTRO = 0.04037614 eigenvalues EBANDS = -2102.08318341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16957003 eV energy without entropy = -372.20994617 energy(sigma->0) = -372.18302875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1096864E-04 (-0.4107352E-07) number of electron 184.0000064 magnetization augmentation part 5.7444458 magnetization Broyden mixing: rms(total) = 0.39638E-04 rms(broyden)= 0.39569E-04 rms(prec ) = 0.46061E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8377 8.7803 6.8234 4.4723 2.7877 2.5004 2.1520 1.6703 1.6703 1.3136 1.3136 1.2379 0.9862 0.9862 1.0759 1.0759 0.3623 0.9992 0.9992 0.9101 0.9101 0.6629 0.6629 0.8968 0.8968 0.8313 0.8022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.72379955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82252209 PAW double counting = 17132.38976725 -16986.62172408 entropy T*S EENTRO = 0.04037799 eigenvalues EBANDS = -2102.07827544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16958100 eV energy without entropy = -372.20995899 energy(sigma->0) = -372.18304033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5043585E-05 (-0.2442370E-07) number of electron 184.0000064 magnetization augmentation part 5.7444458 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13246.75984515 -Hartree energ DENC = -19617.72627251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82254017 PAW double counting = 17132.37939246 -16986.61135128 entropy T*S EENTRO = 0.04037907 eigenvalues EBANDS = -2102.07582471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.16958604 eV energy without entropy = -372.20996511 energy(sigma->0) = -372.18304573 -------------------------------------------------------------------------------------------------------- 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 -57.8244 2 -57.1689 3 -58.2894 4 -58.0320 5 -58.4909 6 -58.3425 7 -93.1370 8 -93.5962 9 -92.9301 10 -92.7630 11 -92.8640 12 -94.2903 13 -94.1952 14 -93.7087 15 -92.9985 16 -93.3215 17 -79.1143 18 -79.1737 19 -80.8591 20 -80.2746 21 -79.8632 22 -79.8639 23 -80.0252 24 -79.9553 25 -71.8731 26 -72.1292 27 -72.4876 28 -72.4339 29 -72.2988 30 -72.3461 31 -42.0323 32 -41.8647 33 -41.9944 34 -41.1423 35 -40.9798 36 -41.2612 37 -41.9843 38 -41.9097 39 -41.8938 40 -44.2174 41 -43.4120 42 -40.9746 43 -40.9459 44 -40.3954 45 -40.1446 46 -39.5833 47 -40.0195 48 -43.2043 49 -41.7962 50 -42.2195 51 -44.5492 52 -41.9599 53 -41.8288 54 -44.0627 55 -41.4827 56 -41.8534 57 -41.8201 58 -41.5527 59 -41.7672 60 -41.5317 61 -42.6555 62 -43.7846 63 -39.8113 64 -39.9417 65 -40.4180 66 -39.5895 67 -39.6506 68 -39.6787 69 -41.8794 70 -42.7497 71 -43.5824 72 -41.9450 E-fermi : -5.1497 XC(G=0): -1.0602 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9059 2.00000 2 -24.1293 2.00000 3 -23.9838 2.00000 4 -23.9260 2.00000 5 -23.3431 2.00000 6 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582.65678 -257.22509 1132.09971 E(xc) -715.83956 -715.76328 -716.21271 0.14209 -0.29892 -0.06444 Local -13859.59581-10770.83933-14194.27536 -1272.81237 519.86717 -2268.83515 n-local -54.38539 -45.24935 -51.33763 0.00165 -0.60534 -5.88231 augment 9.40745 6.69892 8.04237 0.75225 1.35921 0.31243 Kinetic 2720.80722 2676.39783 2705.26289 1.07883 22.11111 8.65350 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -34.7015304 -38.6382700 -20.7792263 3.5331239 4.2139198 1.6796478 in kB -6.1775561 -6.8783734 -3.6991117 0.6289657 0.7501607 0.2990104 external PRESSURE = -5.5850137 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 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-.419E+00 0.417E+01 -.158E+01 0.388E-05 -.258E-04 0.213E-04 ----------------------------------------------------------------------------------------------- 0.762E+02 -.835E+02 -.260E+02 0.220E-12 0.853E-13 -.563E-12 -.762E+02 0.835E+02 0.260E+02 0.262E-03 -.124E-02 0.411E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.11600 10.68563 4.43107 2.461331 -0.813418 0.276309 7.55826 7.85421 3.93298 -0.106479 -1.028229 0.400861 3.63670 9.19002 3.11506 -0.461147 -0.161758 -0.001328 19.72982 12.97605 7.58974 1.000834 -0.389818 0.671626 16.74718 11.51189 7.87206 -0.786697 0.985705 0.842167 18.19908 15.63480 7.52333 -1.465208 0.139495 -0.040266 7.61148 9.69620 3.88548 3.011931 -0.203918 -0.937988 4.73293 10.66753 3.26967 -0.188276 0.065328 1.235189 10.54440 10.86460 5.05762 -1.720843 -5.782564 0.839867 13.24981 9.43797 5.20636 -1.291088 1.908171 0.488145 11.00043 8.47290 6.93274 -1.054162 1.038912 0.038528 18.57575 11.54509 7.08799 1.819029 -0.697015 -0.657611 19.67315 14.61253 6.78902 1.614073 1.320067 -0.581951 19.59800 8.52506 7.07056 0.538485 0.322962 -0.251563 17.44735 6.56196 5.84751 1.032305 0.665527 -1.751294 17.31971 7.10971 8.65551 -0.374112 -0.586236 2.495075 7.81005 9.91587 2.20116 -1.671058 4.552595 -0.896423 9.18534 9.89682 4.63506 -0.551972 1.712198 0.242779 5.36154 11.03934 1.78122 -2.683462 3.573354 -1.834141 3.87595 11.76181 4.21823 -5.131655 -0.858734 -0.338738 18.64742 11.58621 5.37391 -1.028372 -0.642623 1.411633 19.61473 10.19084 7.56772 -2.249790 -0.554723 -0.964380 20.54198 14.08687 5.09158 -4.793392 5.215317 0.211100 20.79895 15.88170 7.00792 0.731059 -0.148626 2.323566 11.67541 9.75681 5.86140 -1.204829 -1.224122 0.575177 9.81832 9.00129 8.18606 3.644335 2.389898 2.042607 13.99880 10.93399 5.46788 2.141763 -0.155494 -6.593993 18.11556 7.53759 7.17368 0.132528 0.041276 -0.105082 18.25204 7.57900 10.13952 0.160295 3.447114 -1.330550 18.34246 5.29894 5.09660 -0.954874 -4.475461 3.941808 5.71505 10.10419 5.26696 0.049446 0.550920 0.782946 6.51289 11.71790 4.65079 -0.788633 -0.720543 0.200684 7.34620 10.98340 1.76991 1.695577 -4.749649 2.045598 7.37407 7.21665 4.79420 -0.494875 0.507240 1.038744 8.46412 7.30834 3.61570 0.072394 0.740404 -0.738871 6.73148 7.63293 3.28005 -0.483647 -0.596327 -0.869861 2.88193 9.50645 2.34252 0.356285 -0.579767 0.379345 3.10125 9.00356 4.08109 0.299597 -0.060072 -0.585320 4.18561 8.28087 2.79358 -0.407944 0.237555 -0.026123 4.71992 11.81649 1.38553 2.173717 -2.459038 0.864876 2.79415 11.43301 4.32328 4.227541 1.547545 -0.545737 11.04840 11.36869 3.94363 1.772152 1.500326 -3.568615 10.33634 11.86500 5.91795 -1.078875 2.781064 2.470724 13.72345 8.23515 5.73336 0.935659 -1.532733 1.157006 13.14289 9.13180 3.82020 0.161968 0.164760 -1.503269 10.10453 7.56072 6.21451 -0.065579 -0.420994 -0.409483 12.18206 7.69487 7.42945 -0.223419 0.310574 0.308482 8.94017 9.34942 7.92064 -1.929423 0.047589 -1.223400 10.13924 9.92255 8.76371 -0.304997 -2.681338 -1.286423 14.63780 11.38414 4.62408 -1.975120 -2.120556 1.504238 14.33487 11.59825 6.03138 0.772448 2.513691 4.425939 19.80927 12.93424 8.69598 -0.292255 0.526272 -0.087503 20.81655 12.84845 7.28776 -0.778885 -1.019391 -0.025150 18.84684 12.40025 4.87503 0.274395 0.047790 0.389520 16.39907 11.54447 9.00174 1.588463 -0.328955 -1.637077 16.10234 10.74232 7.44082 0.336549 -0.721562 -0.209900 16.15251 12.39933 7.52765 0.784306 0.080857 -0.184194 18.11359 16.67246 7.10377 0.222777 -0.621935 0.298741 18.33833 15.72506 8.66253 0.438904 -0.165849 -1.347234 17.15520 15.21242 7.48285 0.658634 0.021644 -0.284202 20.08437 15.06887 4.54867 2.287796 -4.090716 1.800247 20.99846 16.22612 7.96499 -0.716749 -0.870448 -2.358175 19.83089 8.38983 5.54682 0.163444 0.278314 0.856751 20.78950 7.93852 7.92312 -1.050272 0.424881 -0.654233 16.15297 6.07182 6.25103 -0.670384 -0.354578 0.691436 17.21356 7.33422 4.57921 0.051386 0.458537 0.375440 15.92860 7.84958 8.91802 1.208900 -0.648107 -0.480109 17.10618 5.51720 8.78385 0.167985 1.503393 -0.274088 18.44189 8.71430 10.01936 -0.628510 -3.295948 0.584405 19.19873 7.22253 10.33858 -0.345328 -0.210105 -0.335614 18.89155 5.39315 4.30581 1.356376 0.422588 -1.949638 18.46498 4.21336 5.51838 -0.392355 3.927489 -1.342032 ----------------------------------------------------------------------------------- total drift: -0.000895 0.019260 -0.014619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -372.1695860448 eV energy without entropy= -372.2099651115 energy(sigma->0) = -372.18304573 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.503 0.014 2.190 2 0.676 1.524 0.018 2.219 3 0.669 1.490 0.016 2.175 4 0.672 1.477 0.013 2.163 5 0.662 1.433 0.016 2.111 6 0.669 1.437 0.016 2.121 7 0.670 0.908 0.278 1.856 8 0.685 0.991 0.337 2.012 9 0.700 1.029 0.267 1.996 10 0.688 1.039 0.271 1.997 11 0.679 0.946 0.203 1.828 12 0.651 0.841 0.246 1.738 13 0.673 0.853 0.231 1.758 14 0.665 0.877 0.213 1.755 15 0.676 0.984 0.239 1.899 16 0.674 0.904 0.204 1.782 17 1.263 2.806 0.006 4.075 18 1.241 2.899 0.004 4.144 19 1.262 2.872 0.009 4.143 20 1.264 2.839 0.008 4.112 21 1.239 2.929 0.009 4.178 22 1.252 2.864 0.005 4.122 23 1.289 2.698 0.005 3.992 24 1.250 2.887 0.009 4.146 25 0.976 2.168 0.006 3.151 26 0.983 2.146 0.015 3.143 27 0.972 2.235 0.013 3.220 28 0.976 2.170 0.006 3.153 29 0.983 2.105 0.013 3.101 30 0.959 2.203 0.012 3.174 31 0.161 0.002 0.000 0.163 32 0.152 0.002 0.000 0.154 33 0.103 0.002 0.000 0.105 34 0.164 0.002 0.000 0.166 35 0.159 0.002 0.000 0.161 36 0.168 0.002 0.000 0.171 37 0.156 0.002 0.000 0.158 38 0.158 0.002 0.000 0.160 39 0.158 0.002 0.000 0.160 40 0.128 0.003 0.000 0.132 41 0.121 0.003 0.000 0.123 42 0.176 0.001 0.000 0.177 43 0.174 0.001 0.000 0.175 44 0.164 0.001 0.000 0.165 45 0.161 0.001 0.000 0.161 46 0.155 0.001 0.000 0.155 47 0.149 0.001 0.000 0.150 48 0.172 0.005 0.000 0.177 49 0.139 0.002 0.000 0.142 50 0.135 0.002 0.000 0.138 51 0.183 0.006 0.000 0.190 52 0.157 0.002 0.000 0.160 53 0.152 0.002 0.000 0.154 54 0.149 0.006 0.000 0.156 55 0.145 0.002 0.000 0.147 56 0.162 0.002 0.000 0.164 57 0.158 0.002 0.000 0.160 58 0.158 0.002 0.000 0.160 59 0.151 0.002 0.000 0.153 60 0.158 0.002 0.000 0.160 61 0.113 0.002 0.000 0.115 62 0.137 0.004 0.000 0.142 63 0.145 0.001 0.000 0.145 64 0.141 0.000 0.000 0.142 65 0.157 0.001 0.000 0.157 66 0.150 0.001 0.000 0.151 67 0.140 0.000 0.000 0.140 68 0.139 0.000 0.000 0.139 69 0.135 0.002 0.000 0.137 70 0.158 0.004 0.000 0.162 71 0.174 0.005 0.000 0.180 72 0.130 0.002 0.000 0.132 -------------------------------------------------- tot 33.04 54.15 2.71 89.89 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 752.057 User time (sec): 675.022 System time (sec): 77.035 Elapsed time (sec): 753.512 Maximum memory used (kb): 1305604. Average memory used (kb): N/A Minor page faults: 367388 Major page faults: 0 Voluntary context switches: 12732