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 02:10:30 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.371 0.426 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86 4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.520 0.387 0.464- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.413 0.579 0.418- 20 1.67 19 1.68 3 1.86 1 1.86 9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.230 0.337 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.579 0.380 0.426- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.645 0.501 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.605 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.343 0.563 0.609- 33 0.98 7 1.65 18 0.287 0.480 0.526- 9 1.64 7 1.65 19 0.415 0.623 0.514- 40 0.97 8 1.68 20 0.414 0.630 0.330- 41 0.97 8 1.67 21 0.608 0.331 0.494- 54 0.98 12 1.66 22 0.601 0.456 0.431- 14 1.65 12 1.65 23 0.583 0.219 0.385- 61 0.97 13 1.68 24 0.597 0.221 0.211- 62 0.97 13 1.67 25 0.215 0.407 0.588- 9 1.75 10 1.75 11 1.76 26 0.231 0.350 0.410- 48 1.02 49 1.02 11 1.72 27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73 28 0.629 0.582 0.487- 14 1.73 16 1.75 15 1.76 29 0.617 0.616 0.298- 70 1.02 69 1.02 16 1.72 30 0.689 0.629 0.634- 71 1.02 72 1.02 15 1.72 31 0.358 0.495 0.373- 1 1.10 32 0.333 0.573 0.401- 1 1.10 33 0.367 0.595 0.596- 17 0.98 34 0.368 0.385 0.521- 2 1.10 35 0.359 0.408 0.634- 2 1.10 36 0.407 0.437 0.578- 2 1.10 37 0.494 0.549 0.412- 3 1.10 38 0.461 0.491 0.352- 3 1.10 39 0.462 0.489 0.470- 3 1.10 40 0.441 0.651 0.524- 19 0.97 41 0.442 0.638 0.302- 20 0.97 42 0.229 0.532 0.635- 9 1.49 43 0.209 0.513 0.479- 9 1.49 44 0.166 0.331 0.688- 10 1.49 45 0.202 0.427 0.762- 10 1.49 46 0.276 0.316 0.549- 11 1.49 47 0.197 0.284 0.545- 11 1.49 48 0.258 0.374 0.383- 26 1.02 49 0.203 0.360 0.377- 26 1.02 50 0.131 0.499 0.697- 27 1.02 51 0.108 0.445 0.623- 27 1.02 52 0.564 0.379 0.263- 4 1.10 53 0.619 0.352 0.289- 4 1.10 54 0.606 0.284 0.477- 21 0.98 55 0.502 0.419 0.417- 5 1.10 56 0.518 0.410 0.530- 5 1.10 57 0.503 0.338 0.466- 5 1.10 58 0.497 0.194 0.263- 6 1.10 59 0.497 0.272 0.204- 6 1.10 60 0.486 0.270 0.320- 6 1.10 61 0.585 0.171 0.383- 23 0.97 62 0.584 0.217 0.152- 24 0.97 63 0.667 0.472 0.540- 14 1.49 64 0.677 0.500 0.383- 14 1.49 65 0.608 0.671 0.603- 15 1.49 66 0.620 0.556 0.658- 15 1.49 67 0.556 0.635 0.415- 16 1.50 68 0.622 0.704 0.425- 16 1.49 69 0.600 0.578 0.268- 29 1.02 70 0.648 0.620 0.274- 29 1.02 71 0.710 0.592 0.651- 30 1.02 72 0.706 0.668 0.606- 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) 0.358440430 0.535705680 0.422996960 0.371193690 0.426484100 0.569429280 0.462114590 0.522407690 0.411870830 0.583495150 0.347105800 0.308823330 0.520307380 0.386692250 0.463508600 0.506517110 0.247486830 0.267293750 0.339536870 0.502454040 0.534105720 0.413191630 0.579265530 0.418216180 0.234341870 0.486032920 0.556642960 0.178657550 0.403063210 0.680062800 0.230242650 0.337348540 0.524150550 0.579304750 0.379840750 0.426368260 0.567418140 0.258108390 0.290850230 0.644939450 0.500539690 0.459599410 0.635975410 0.609386360 0.596948850 0.605487410 0.635327180 0.407650520 0.342856280 0.562681400 0.609347790 0.286616280 0.480302930 0.526101860 0.415164220 0.622564990 0.514234130 0.413557670 0.630001760 0.330172670 0.608380620 0.331169340 0.494077610 0.601145050 0.455534080 0.430887480 0.582519700 0.219446750 0.385226240 0.597163640 0.221284360 0.210969970 0.214656000 0.407362150 0.588137210 0.231478230 0.349590540 0.410497100 0.131117730 0.451336250 0.672913500 0.629359120 0.581591640 0.486593540 0.616676840 0.615823740 0.298150270 0.688776570 0.629290580 0.633629060 0.358226460 0.495206540 0.372983770 0.333325180 0.572555890 0.400914090 0.366589140 0.594868630 0.596224650 0.367859250 0.385474940 0.520962040 0.358534190 0.408428080 0.633939970 0.406908050 0.437472850 0.577700430 0.494421880 0.548769630 0.411823530 0.460529780 0.490969010 0.351596000 0.462043100 0.489073110 0.470158670 0.440666910 0.651491910 0.524174110 0.442357110 0.637529450 0.302489210 0.228565540 0.531750770 0.634627060 0.208831900 0.512664800 0.478927170 0.165800080 0.331348970 0.688219820 0.201717570 0.427464670 0.761900370 0.276178150 0.315692370 0.549045540 0.197111250 0.283962110 0.544512440 0.257881980 0.373720820 0.382667110 0.202989690 0.360435520 0.376599880 0.130951860 0.498953520 0.696545680 0.108474840 0.445398140 0.623078220 0.563979750 0.379004130 0.263110960 0.618777090 0.352307850 0.289030270 0.605870830 0.284086480 0.476579510 0.502085040 0.418732290 0.416657880 0.518453830 0.409982420 0.529828390 0.503165170 0.338100000 0.466032930 0.497247570 0.194356280 0.262735500 0.497198300 0.271610650 0.203945490 0.486136610 0.270308400 0.320160190 0.585457610 0.171120580 0.382910800 0.583911840 0.217089570 0.152270810 0.666972890 0.471822960 0.540238220 0.676615560 0.500195670 0.382931700 0.608407710 0.671383180 0.603375770 0.619566670 0.556301070 0.658437140 0.555709030 0.634605380 0.415130050 0.622479750 0.704177350 0.425451030 0.600169540 0.577594630 0.267743930 0.648220740 0.619635690 0.273698060 0.710087870 0.591998800 0.651087170 0.705722640 0.668251700 0.606184050 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) 0.35844043 0.53570568 0.42299696 0.37119369 0.42648410 0.56942928 0.46211459 0.52240769 0.41187083 0.58349515 0.34710580 0.30882333 0.52030738 0.38669225 0.46350860 0.50651711 0.24748683 0.26729375 0.33953687 0.50245404 0.53410572 0.41319163 0.57926553 0.41821618 0.23434187 0.48603292 0.55664296 0.17865755 0.40306321 0.68006280 0.23024265 0.33734854 0.52415055 0.57930475 0.37984075 0.42636826 0.56741814 0.25810839 0.29085023 0.64493945 0.50053969 0.45959941 0.63597541 0.60938636 0.59694885 0.60548741 0.63532718 0.40765052 0.34285628 0.56268140 0.60934779 0.28661628 0.48030293 0.52610186 0.41516422 0.62256499 0.51423413 0.41355767 0.63000176 0.33017267 0.60838062 0.33116934 0.49407761 0.60114505 0.45553408 0.43088748 0.58251970 0.21944675 0.38522624 0.59716364 0.22128436 0.21096997 0.21465600 0.40736215 0.58813721 0.23147823 0.34959054 0.41049710 0.13111773 0.45133625 0.67291350 0.62935912 0.58159164 0.48659354 0.61667684 0.61582374 0.29815027 0.68877657 0.62929058 0.63362906 0.35822646 0.49520654 0.37298377 0.33332518 0.57255589 0.40091409 0.36658914 0.59486863 0.59622465 0.36785925 0.38547494 0.52096204 0.35853419 0.40842808 0.63393997 0.40690805 0.43747285 0.57770043 0.49442188 0.54876963 0.41182353 0.46052978 0.49096901 0.35159600 0.46204310 0.48907311 0.47015867 0.44066691 0.65149191 0.52417411 0.44235711 0.63752945 0.30248921 0.22856554 0.53175077 0.63462706 0.20883190 0.51266480 0.47892717 0.16580008 0.33134897 0.68821982 0.20171757 0.42746467 0.76190037 0.27617815 0.31569237 0.54904554 0.19711125 0.28396211 0.54451244 0.25788198 0.37372082 0.38266711 0.20298969 0.36043552 0.37659988 0.13095186 0.49895352 0.69654568 0.10847484 0.44539814 0.62307822 0.56397975 0.37900413 0.26311096 0.61877709 0.35230785 0.28903027 0.60587083 0.28408648 0.47657951 0.50208504 0.41873229 0.41665788 0.51845383 0.40998242 0.52982839 0.50316517 0.33810000 0.46603293 0.49724757 0.19435628 0.26273550 0.49719830 0.27161065 0.20394549 0.48613661 0.27030840 0.32016019 0.58545761 0.17112058 0.38291080 0.58391184 0.21708957 0.15227081 0.66697289 0.47182296 0.54023822 0.67661556 0.50019567 0.38293170 0.60840771 0.67138318 0.60337577 0.61956667 0.55630107 0.65843714 0.55570903 0.63460538 0.41513005 0.62247975 0.70417735 0.42545103 0.60016954 0.57759463 0.26774393 0.64822074 0.61963569 0.27369806 0.71008787 0.59199880 0.65108717 0.70572264 0.66825170 0.60618405 position of ions in cartesian coordinates (Angst): 10.75321290 10.71411360 6.34495440 11.13581070 8.52968200 8.54143920 13.86343770 10.44815380 6.17806245 17.50485450 6.94211600 4.63234995 15.60922140 7.73384500 6.95262900 15.19551330 4.94973660 4.00940625 10.18610610 10.04908080 8.01158580 12.39574890 11.58531060 6.27324270 7.03025610 9.72065840 8.34964440 5.35972650 8.06126420 10.20094200 6.90727950 6.74697080 7.86225825 17.37914250 7.59681500 6.39552390 17.02254420 5.16216780 4.36275345 19.34818350 10.01079380 6.89399115 19.07926230 12.18772720 8.95423275 18.16462230 12.70654360 6.11475780 10.28568840 11.25362800 9.14021685 8.59848840 9.60605860 7.89152790 12.45492660 12.45129980 7.71351195 12.40673010 12.60003520 4.95259005 18.25141860 6.62338680 7.41116415 18.03435150 9.11068160 6.46331220 17.47559100 4.38893500 5.77839360 17.91490920 4.42568720 3.16454955 6.43968000 8.14724300 8.82205815 6.94434690 6.99181080 6.15745650 3.93353190 9.02672500 10.09370250 18.88077360 11.63183280 7.29890310 18.50030520 12.31647480 4.47225405 20.66329710 12.58581160 9.50443590 10.74679380 9.90413080 5.59475655 9.99975540 11.45111780 6.01371135 10.99767420 11.89737260 8.94336975 11.03577750 7.70949880 7.81443060 10.75602570 8.16856160 9.50909955 12.20724150 8.74945700 8.66550645 14.83265640 10.97539260 6.17735295 13.81589340 9.81938020 5.27394000 13.86129300 9.78146220 7.05238005 13.22000730 13.02983820 7.86261165 13.27071330 12.75058900 4.53733815 6.85696620 10.63501540 9.51940590 6.26495700 10.25329600 7.18390755 4.97400240 6.62697940 10.32329730 6.05152710 8.54929340 11.42850555 8.28534450 6.31384740 8.23568310 5.91333750 5.67924220 8.16768660 7.73645940 7.47441640 5.74000665 6.08969070 7.20871040 5.64899820 3.92855580 9.97907040 10.44818520 3.25424520 8.90796280 9.34617330 16.91939250 7.58008260 3.94666440 18.56331270 7.04615700 4.33545405 18.17612490 5.68172960 7.14869265 15.06255120 8.37464580 6.24986820 15.55361490 8.19964840 7.94742585 15.09495510 6.76200000 6.99049395 14.91742710 3.88712560 3.94103250 14.91594900 5.43221300 3.05918235 14.58409830 5.40616800 4.80240285 17.56372830 3.42241160 5.74366200 17.51735520 4.34179140 2.28406215 20.00918670 9.43645920 8.10357330 20.29846680 10.00391340 5.74397550 18.25223130 13.42766360 9.05063655 18.58700010 11.12602140 9.87655710 16.67127090 12.69210760 6.22695075 18.67439250 14.08354700 6.38176545 18.00508620 11.55189260 4.01615895 19.44662220 12.39271380 4.10547090 21.30263610 11.83997600 9.76630755 21.17167920 13.36503400 9.09276075 -------------------------------------------------------------------------------------------------------- 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 1508474. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2401 Maximum index for augmentation-charges 4252 (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 : 306 total energy-change (2. order) : 0.1620272E+04 (-0.4228142E+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 = 15271.92774245 -Hartree energ DENC = -20789.35214013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93856114 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01689410 eigenvalues EBANDS = -932.10918703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1620.27182271 eV energy without entropy = 1620.25492861 energy(sigma->0) = 1620.26619134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1319419E+04 (-0.1241055E+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 = 15271.92774245 -Hartree energ DENC = -20789.35214013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93856114 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01279502 eigenvalues EBANDS = -2251.52366119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 300.85324947 eV energy without entropy = 300.84045445 energy(sigma->0) = 300.84898446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6588636E+03 (-0.6548313E+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 = 15271.92774245 -Hartree energ DENC = -20789.35214013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93856114 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01337143 eigenvalues EBANDS = -2910.38785490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.01036783 eV energy without entropy = -358.02373926 energy(sigma->0) = -358.01482498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7519779E+02 (-0.7492332E+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 = 15271.92774245 -Hartree energ DENC = -20789.35214013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93856114 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03028173 eigenvalues EBANDS = -2985.60255365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.20815628 eV energy without entropy = -433.23843801 energy(sigma->0) = -433.21825019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1687632E+01 (-0.1685220E+01) number of electron 184.0000003 magnetization augmentation part 8.2901611 magnetization Broyden mixing: rms(total) = 0.42660E+01 rms(broyden)= 0.42635E+01 rms(prec ) = 0.44261E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -20789.35214013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93856114 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03050558 eigenvalues EBANDS = -2987.29040990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89578868 eV energy without entropy = -434.92629426 energy(sigma->0) = -434.90595720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4597232E+02 (-0.1505085E+02) number of electron 184.0000001 magnetization augmentation part 6.3914096 magnetization Broyden mixing: rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01 rms(prec ) = 0.21229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 1.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21215.59855658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.26180783 PAW double counting = 10129.39856705 -9983.91028596 entropy T*S EENTRO = 0.04407027 eigenvalues EBANDS = -2535.28852367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.92347301 eV energy without entropy = -388.96754329 energy(sigma->0) = -388.93816310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3482218E+01 (-0.1256032E+01) number of electron 184.0000000 magnetization augmentation part 6.1009319 magnetization Broyden mixing: rms(total) = 0.10420E+01 rms(broyden)= 0.10417E+01 rms(prec ) = 0.10671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21355.23220580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43701683 PAW double counting = 15036.92593275 -14892.15035861 entropy T*S EENTRO = 0.04606870 eigenvalues EBANDS = -2399.63715678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.44125487 eV energy without entropy = -385.48732357 energy(sigma->0) = -385.45661110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1417695E+01 (-0.2730278E+00) number of electron 184.0000001 magnetization augmentation part 6.1941620 magnetization Broyden mixing: rms(total) = 0.43251E+00 rms(broyden)= 0.43244E+00 rms(prec ) = 0.45087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 2.2518 1.0713 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21425.74182361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.41690642 PAW double counting = 17268.12586197 -17123.56858410 entropy T*S EENTRO = 0.02107334 eigenvalues EBANDS = -2331.44644216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.02356009 eV energy without entropy = -384.04463343 energy(sigma->0) = -384.03058454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5714293E+00 (-0.6153131E-01) number of electron 184.0000001 magnetization augmentation part 6.1664164 magnetization Broyden mixing: rms(total) = 0.98740E-01 rms(broyden)= 0.98654E-01 rms(prec ) = 0.11827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 2.2910 1.0187 1.0187 1.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21504.92345499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52770446 PAW double counting = 18927.71986435 -18783.45763826 entropy T*S EENTRO = 0.03452950 eigenvalues EBANDS = -2255.52258385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45213075 eV energy without entropy = -383.48666025 energy(sigma->0) = -383.46364058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5575113E-01 (-0.1384857E-01) number of electron 184.0000002 magnetization augmentation part 6.1535422 magnetization Broyden mixing: rms(total) = 0.81027E-01 rms(broyden)= 0.80912E-01 rms(prec ) = 0.96021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 2.2448 1.3517 1.0192 1.0192 0.6362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21526.98294895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17514405 PAW double counting = 19029.92836725 -18885.62736228 entropy T*S EENTRO = 0.04433340 eigenvalues EBANDS = -2234.10336114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39637962 eV energy without entropy = -383.44071303 energy(sigma->0) = -383.41115742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1571899E-01 (-0.3614141E-02) number of electron 184.0000001 magnetization augmentation part 6.1516927 magnetization Broyden mixing: rms(total) = 0.67897E-01 rms(broyden)= 0.67722E-01 rms(prec ) = 0.82955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2318 2.2034 1.5380 1.1517 1.1517 0.9325 0.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21535.84976304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32642114 PAW double counting = 19011.50110992 -18867.15830052 entropy T*S EENTRO = 0.04180349 eigenvalues EBANDS = -2225.41137967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38066063 eV energy without entropy = -383.42246412 energy(sigma->0) = -383.39459513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1446701E-01 (-0.7712701E-02) number of electron 184.0000001 magnetization augmentation part 6.1530051 magnetization Broyden mixing: rms(total) = 0.50711E-01 rms(broyden)= 0.50498E-01 rms(prec ) = 0.63765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2998 2.2965 2.2965 1.1120 1.1120 0.9763 0.9763 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21549.28920222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57658746 PAW double counting = 19006.61155736 -18862.21803431 entropy T*S EENTRO = 0.04366373 eigenvalues EBANDS = -2212.26021369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36619363 eV energy without entropy = -383.40985735 energy(sigma->0) = -383.38074820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1200908E-01 (-0.5793448E-02) number of electron 184.0000001 magnetization augmentation part 6.1513928 magnetization Broyden mixing: rms(total) = 0.43412E-01 rms(broyden)= 0.43256E-01 rms(prec ) = 0.52545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 2.2875 2.2875 1.1665 1.1665 0.9651 0.9651 0.3376 0.3376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21566.78364676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90650997 PAW double counting = 19004.90569815 -18860.47054803 entropy T*S EENTRO = 0.04273437 eigenvalues EBANDS = -2195.12438029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35418454 eV energy without entropy = -383.39691891 energy(sigma->0) = -383.36842933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5889007E-03 (-0.3295899E-02) number of electron 184.0000001 magnetization augmentation part 6.1490868 magnetization Broyden mixing: rms(total) = 0.21270E-01 rms(broyden)= 0.21100E-01 rms(prec ) = 0.31144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 2.9028 2.5921 1.0779 1.0779 1.0016 1.0016 0.8557 0.3425 0.3425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21570.27910242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96434492 PAW double counting = 19004.46735652 -18860.03014401 entropy T*S EENTRO = 0.04189895 eigenvalues EBANDS = -2191.68739767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35359564 eV energy without entropy = -383.39549460 energy(sigma->0) = -383.36756196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2901955E-02 (-0.8857123E-03) number of electron 184.0000001 magnetization augmentation part 6.1484640 magnetization Broyden mixing: rms(total) = 0.16226E-01 rms(broyden)= 0.16203E-01 rms(prec ) = 0.22886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2977 3.2043 2.5201 1.2584 1.2584 1.1470 1.1470 1.0332 0.7408 0.3337 0.3337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21582.80091395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13225918 PAW double counting = 18975.94764277 -18831.47932071 entropy T*S EENTRO = 0.04063273 eigenvalues EBANDS = -2179.36624567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35649760 eV energy without entropy = -383.39713033 energy(sigma->0) = -383.37004184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1329963E-01 (-0.7264455E-03) number of electron 184.0000001 magnetization augmentation part 6.1466907 magnetization Broyden mixing: rms(total) = 0.13872E-01 rms(broyden)= 0.13840E-01 rms(prec ) = 0.18015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 3.9477 2.4970 1.9784 1.2311 1.0051 1.0051 0.9864 0.9864 0.7629 0.3356 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21591.97907852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22178261 PAW double counting = 18965.88651531 -18821.41699673 entropy T*S EENTRO = 0.04083555 eigenvalues EBANDS = -2170.29230351 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36979723 eV energy without entropy = -383.41063278 energy(sigma->0) = -383.38340908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1138943E-01 (-0.3950061E-03) number of electron 184.0000001 magnetization augmentation part 6.1458519 magnetization Broyden mixing: rms(total) = 0.12049E-01 rms(broyden)= 0.11990E-01 rms(prec ) = 0.14375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 4.7855 2.5713 2.1818 1.1737 1.1737 1.1948 1.1948 0.9566 0.9396 0.7200 0.3365 0.3365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21599.84920893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27955239 PAW double counting = 18953.27459420 -18808.80273379 entropy T*S EENTRO = 0.03971945 eigenvalues EBANDS = -2162.49255803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38118666 eV energy without entropy = -383.42090611 energy(sigma->0) = -383.39442648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9661754E-02 (-0.2239974E-03) number of electron 184.0000001 magnetization augmentation part 6.1461272 magnetization Broyden mixing: rms(total) = 0.95347E-02 rms(broyden)= 0.95221E-02 rms(prec ) = 0.10702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 5.0591 2.5054 2.5054 1.2161 1.2161 1.1564 1.1564 0.9623 0.8251 0.8251 0.5937 0.3364 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21603.72233555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29204964 PAW double counting = 18948.85839316 -18804.38438863 entropy T*S EENTRO = 0.04018094 eigenvalues EBANDS = -2158.64419602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39084842 eV energy without entropy = -383.43102936 energy(sigma->0) = -383.40424206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4127248E-02 (-0.4663546E-04) number of electron 184.0000001 magnetization augmentation part 6.1461409 magnetization Broyden mixing: rms(total) = 0.64482E-02 rms(broyden)= 0.64449E-02 rms(prec ) = 0.73931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 5.3670 2.5261 2.5261 1.2431 1.2431 0.9481 0.9481 1.0846 1.0846 1.0370 0.7253 0.7253 0.3364 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21604.72764767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29463837 PAW double counting = 18952.23760155 -18807.76434338 entropy T*S EENTRO = 0.04009933 eigenvalues EBANDS = -2157.64477191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39497566 eV energy without entropy = -383.43507500 energy(sigma->0) = -383.40834211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3645123E-02 (-0.4640057E-04) number of electron 184.0000001 magnetization augmentation part 6.1463879 magnetization Broyden mixing: rms(total) = 0.29798E-02 rms(broyden)= 0.29717E-02 rms(prec ) = 0.39280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 6.2171 2.6884 2.3986 1.5608 1.5608 1.0291 1.0291 1.0715 1.0715 0.9525 0.9383 0.7879 0.6956 0.3364 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21605.38969249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29100724 PAW double counting = 18954.27564623 -18809.80101915 entropy T*S EENTRO = 0.04003641 eigenvalues EBANDS = -2156.98404708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39862079 eV energy without entropy = -383.43865720 energy(sigma->0) = -383.41196626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5764615E-02 (-0.2780591E-04) number of electron 184.0000001 magnetization augmentation part 6.1463126 magnetization Broyden mixing: rms(total) = 0.17649E-02 rms(broyden)= 0.17608E-02 rms(prec ) = 0.23926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 6.8085 3.0823 2.3082 1.9096 1.3127 1.3127 1.1325 1.1325 0.9767 0.9767 0.8900 0.8900 0.8279 0.7040 0.3364 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.38521396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28441694 PAW double counting = 18956.66419427 -18812.18782902 entropy T*S EENTRO = 0.04000818 eigenvalues EBANDS = -2155.98940987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40438540 eV energy without entropy = -383.44439359 energy(sigma->0) = -383.41772146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3291317E-02 (-0.1613217E-04) number of electron 184.0000001 magnetization augmentation part 6.1462844 magnetization Broyden mixing: rms(total) = 0.22863E-02 rms(broyden)= 0.22828E-02 rms(prec ) = 0.26404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6374 7.4592 3.6208 2.1078 2.1078 1.6162 1.6162 1.0011 1.0011 1.0922 1.0922 1.0700 0.9466 0.9466 0.7924 0.6920 0.3364 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.76428165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27831318 PAW double counting = 18958.00124052 -18813.52465807 entropy T*S EENTRO = 0.03998687 eigenvalues EBANDS = -2155.60772562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40767672 eV energy without entropy = -383.44766359 energy(sigma->0) = -383.42100568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2545740E-02 (-0.1824887E-04) number of electron 184.0000001 magnetization augmentation part 6.1462461 magnetization Broyden mixing: rms(total) = 0.67083E-03 rms(broyden)= 0.66254E-03 rms(prec ) = 0.88044E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6884 7.8177 4.3024 2.4564 2.4564 1.5051 1.5051 1.2382 0.9911 0.9911 1.0450 1.0450 1.0114 1.0114 0.8590 0.7901 0.6922 0.3364 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.92266230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27239849 PAW double counting = 18957.88761984 -18813.41110801 entropy T*S EENTRO = 0.03992146 eigenvalues EBANDS = -2155.44583998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41022246 eV energy without entropy = -383.45014392 energy(sigma->0) = -383.42352961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9085398E-03 (-0.5085221E-05) number of electron 184.0000001 magnetization augmentation part 6.1461137 magnetization Broyden mixing: rms(total) = 0.56606E-03 rms(broyden)= 0.56568E-03 rms(prec ) = 0.68213E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7047 8.1405 4.5073 2.5140 2.5140 1.6615 1.6615 1.2220 1.2220 0.9992 0.9992 1.0917 1.0917 0.3364 0.3364 0.9222 0.9222 0.6920 0.7782 0.7782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.98832604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27206420 PAW double counting = 18958.47465549 -18813.99823479 entropy T*S EENTRO = 0.03992318 eigenvalues EBANDS = -2155.38066108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41113100 eV energy without entropy = -383.45105418 energy(sigma->0) = -383.42443873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3269569E-03 (-0.1008354E-05) number of electron 184.0000001 magnetization augmentation part 6.1460905 magnetization Broyden mixing: rms(total) = 0.41230E-03 rms(broyden)= 0.41216E-03 rms(prec ) = 0.49865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7102 8.3005 4.8999 2.5806 2.5806 1.6307 1.6307 1.2798 1.2798 1.0437 1.0437 0.9538 0.9538 1.0210 1.0210 0.9198 0.9198 0.7824 0.6901 0.3364 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21607.00130557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27154842 PAW double counting = 18958.10952307 -18813.63309382 entropy T*S EENTRO = 0.03992171 eigenvalues EBANDS = -2155.36749981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41145796 eV energy without entropy = -383.45137966 energy(sigma->0) = -383.42476519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2137980E-03 (-0.8147224E-06) number of electron 184.0000001 magnetization augmentation part 6.1460949 magnetization Broyden mixing: rms(total) = 0.27188E-03 rms(broyden)= 0.27116E-03 rms(prec ) = 0.33496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7487 8.4888 5.1191 2.7596 2.5254 1.6662 1.6662 1.5993 1.5993 1.3169 0.9948 0.9948 1.0700 1.0700 0.3364 0.3364 0.9111 0.9111 0.9824 0.9070 0.6914 0.7756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.99729086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27134662 PAW double counting = 18957.68501495 -18813.20866030 entropy T*S EENTRO = 0.03991218 eigenvalues EBANDS = -2155.37144239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41167175 eV energy without entropy = -383.45158393 energy(sigma->0) = -383.42497581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1377446E-03 (-0.5686227E-06) number of electron 184.0000001 magnetization augmentation part 6.1461153 magnetization Broyden mixing: rms(total) = 0.20802E-03 rms(broyden)= 0.20765E-03 rms(prec ) = 0.24365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7757 8.7396 5.5166 3.1558 2.4356 2.0513 2.0513 1.2116 1.2116 1.3410 1.3410 0.9855 0.9855 1.0658 1.0658 0.3364 0.3364 0.9621 0.9621 0.9976 0.8109 0.8109 0.6911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.99673286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27131397 PAW double counting = 18957.47735021 -18813.00097492 entropy T*S EENTRO = 0.03990830 eigenvalues EBANDS = -2155.37212225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41180950 eV energy without entropy = -383.45171780 energy(sigma->0) = -383.42511226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7508954E-04 (-0.3467620E-06) number of electron 184.0000001 magnetization augmentation part 6.1461178 magnetization Broyden mixing: rms(total) = 0.14980E-03 rms(broyden)= 0.14971E-03 rms(prec ) = 0.16960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7452 8.7837 5.5740 3.2738 2.4742 2.0699 1.2535 1.2535 1.5306 1.5306 1.5217 0.3364 0.3364 0.9936 0.9936 1.0574 1.0574 1.0432 0.9778 0.9778 0.8223 0.8223 0.6921 0.7641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.99595645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27124144 PAW double counting = 18957.37391741 -18812.89756350 entropy T*S EENTRO = 0.03990678 eigenvalues EBANDS = -2155.37287833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41188459 eV energy without entropy = -383.45179137 energy(sigma->0) = -383.42518685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1209762E-04 (-0.1261006E-06) number of electron 184.0000001 magnetization augmentation part 6.1461232 magnetization Broyden mixing: rms(total) = 0.13624E-03 rms(broyden)= 0.13618E-03 rms(prec ) = 0.15363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7383 8.8104 5.7337 3.2987 2.4702 1.9778 1.9778 1.1494 1.1494 1.3352 1.2789 1.2789 0.3364 0.3364 1.0470 1.0470 1.1844 1.1844 0.9665 0.9665 0.9476 0.9476 0.8019 0.8019 0.6909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.99316586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27121850 PAW double counting = 18957.33698324 -18812.86059990 entropy T*S EENTRO = 0.03990794 eigenvalues EBANDS = -2155.37568865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41189669 eV energy without entropy = -383.45180463 energy(sigma->0) = -383.42519933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2273720E-04 (-0.7392158E-07) number of electron 184.0000001 magnetization augmentation part 6.1461194 magnetization Broyden mixing: rms(total) = 0.67617E-04 rms(broyden)= 0.67579E-04 rms(prec ) = 0.82502E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7919 8.9464 6.0991 3.8773 2.4851 2.4851 1.8960 1.8960 1.1325 1.1325 1.3941 1.3941 0.3364 0.3364 1.0060 1.0060 1.0216 1.0216 1.0908 1.0622 1.0622 0.9042 0.9042 0.6913 0.8087 0.8087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.98930058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27123656 PAW double counting = 18957.42883505 -18812.95245802 entropy T*S EENTRO = 0.03990207 eigenvalues EBANDS = -2155.37958255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41191942 eV energy without entropy = -383.45182149 energy(sigma->0) = -383.42522011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1790789E-04 (-0.8023633E-07) number of electron 184.0000001 magnetization augmentation part 6.1461119 magnetization Broyden mixing: rms(total) = 0.44805E-04 rms(broyden)= 0.44752E-04 rms(prec ) = 0.53197E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7850 8.9489 6.3226 4.0296 2.5257 2.5257 1.7944 1.7944 1.1197 1.1197 0.3364 0.3364 1.2744 1.2744 1.0160 1.0160 1.0350 1.0350 1.3014 1.3014 1.2420 0.9240 0.9240 0.9185 0.6915 0.8020 0.8020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.98790523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27130447 PAW double counting = 18957.46561459 -18812.98925261 entropy T*S EENTRO = 0.03989960 eigenvalues EBANDS = -2155.38104619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41193733 eV energy without entropy = -383.45183693 energy(sigma->0) = -383.42523720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5610536E-05 (-0.2284059E-07) number of electron 184.0000001 magnetization augmentation part 6.1461119 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.92774245 -Hartree energ DENC = -21606.98502020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27126473 PAW double counting = 18957.47728885 -18813.00092806 entropy T*S EENTRO = 0.03990030 eigenvalues EBANDS = -2155.38389661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41194294 eV energy without entropy = -383.45184324 energy(sigma->0) = -383.42524304 -------------------------------------------------------------------------------------------------------- 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 -57.6230 2 -57.5430 3 -57.8943 4 -57.7024 5 -57.5542 6 -58.0382 7 -93.1924 8 -93.4493 9 -93.2931 10 -93.0146 11 -92.9662 12 -93.2222 13 -93.5999 14 -93.3090 15 -93.0386 16 -93.1929 17 -79.4889 18 -79.9305 19 -80.4084 20 -80.1540 21 -79.5497 22 -79.9374 23 -80.5177 24 -80.2973 25 -72.1800 26 -72.3595 27 -72.5059 28 -72.1680 29 -72.6608 30 -72.3919 31 -41.7212 32 -41.6492 33 -43.5445 34 -41.3543 35 -41.3013 36 -41.3832 37 -41.7206 38 -41.7930 39 -41.7074 40 -44.7470 41 -44.5701 42 -40.0484 43 -39.9498 44 -40.0172 45 -40.0146 46 -39.9220 47 -40.0000 48 -43.0713 49 -43.0821 50 -43.2027 51 -43.2131 52 -41.8313 53 -41.7339 54 -43.6238 55 -41.4708 56 -41.4169 57 -41.4616 58 -41.8231 59 -41.8752 60 -41.8097 61 -44.8216 62 -44.7257 63 -40.0768 64 -40.0329 65 -40.1068 66 -40.0700 67 -40.1668 68 -40.1735 69 -43.3514 70 -43.3376 71 -43.1256 72 -43.1314 E-fermi : -5.3535 XC(G=0): -1.0331 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0758 2.00000 2 -24.9176 2.00000 3 -24.5141 2.00000 4 -24.4219 2.00000 5 -24.2611 2.00000 6 -24.2228 2.00000 7 -23.7379 2.00000 8 -23.7011 2.00000 9 -20.8400 2.00000 10 -20.6898 2.00000 11 -20.5570 2.00000 12 -20.5042 2.00000 13 -19.8146 2.00000 14 -19.7381 2.00000 15 -17.3573 2.00000 16 -17.2679 2.00000 17 -16.8842 2.00000 18 -16.7325 2.00000 19 -16.4369 2.00000 20 -16.3312 2.00000 21 -13.7420 2.00000 22 -13.7323 2.00000 23 -13.4658 2.00000 24 -13.3070 2.00000 25 -13.0337 2.00000 26 -12.9773 2.00000 27 -12.5465 2.00000 28 -12.4088 2.00000 29 -12.3854 2.00000 30 -12.3356 2.00000 31 -11.8170 2.00000 32 -11.7688 2.00000 33 -11.7436 2.00000 34 -11.6155 2.00000 35 -11.5305 2.00000 36 -11.4759 2.00000 37 -10.7356 2.00000 38 -10.6484 2.00000 39 -10.3342 2.00000 40 -10.2948 2.00000 41 -10.0835 2.00000 42 -10.0173 2.00000 43 -9.8970 2.00000 44 -9.8470 2.00000 45 -9.8150 2.00000 46 -9.8118 2.00000 47 -9.7326 2.00000 48 -9.6632 2.00000 49 -9.5339 2.00000 50 -9.5043 2.00000 51 -9.4061 2.00000 52 -9.3676 2.00000 53 -9.2467 2.00000 54 -9.1923 2.00000 55 -9.1551 2.00000 56 -9.1243 2.00000 57 -8.8530 2.00000 58 -8.8202 2.00000 59 -8.7688 2.00000 60 -8.6869 2.00000 61 -8.6434 2.00000 62 -8.4833 2.00000 63 -8.3348 2.00000 64 -8.2651 2.00000 65 -8.2304 2.00000 66 -8.1580 2.00000 67 -8.0532 2.00000 68 -8.0167 2.00000 69 -7.8625 2.00000 70 -7.7868 2.00000 71 -7.7425 2.00000 72 -7.5711 2.00000 73 -7.4897 2.00000 74 -7.4100 2.00000 75 -7.3416 2.00000 76 -7.2630 2.00000 77 -7.2195 2.00000 78 -7.1606 2.00000 79 -7.0815 2.00000 80 -7.0301 2.00000 81 -6.8805 2.00000 82 -6.8402 2.00000 83 -6.7402 2.00000 84 -6.6101 2.00000 85 -6.2804 2.00000 86 -6.2678 2.00000 87 -6.0493 2.00001 88 -6.0063 2.00004 89 -5.8301 2.00385 90 -5.5808 2.06820 91 -5.5396 2.03255 92 -5.4869 1.89535 93 -0.9552 -0.00000 94 -0.7123 -0.00000 95 -0.5750 -0.00000 96 -0.4732 -0.00000 97 -0.2990 -0.00000 98 -0.2768 -0.00000 99 -0.1151 -0.00000 100 -0.0315 -0.00000 101 0.0375 0.00000 102 0.1821 0.00000 103 0.2088 0.00000 104 0.2376 0.00000 105 0.2879 0.00000 106 0.3448 0.00000 107 0.4077 0.00000 108 0.4253 0.00000 109 0.4809 0.00000 110 0.5028 0.00000 111 0.5319 0.00000 112 0.5727 0.00000 113 0.6177 0.00000 114 0.6668 0.00000 115 0.7076 0.00000 116 0.7198 0.00000 117 0.7453 0.00000 118 0.7749 0.00000 119 0.8208 0.00000 120 0.8448 0.00000 121 0.8589 0.00000 122 0.8845 0.00000 123 0.9120 0.00000 124 0.9281 0.00000 125 0.9900 0.00000 126 1.0221 0.00000 127 1.0592 0.00000 128 1.0707 0.00000 129 1.0907 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004 13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.318 -0.002 0.003 8.450 0.004 -0.005 -0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002 -0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.443 -0.001 -0.001 8.450 0.004 -0.005 -18.669 -0.008 0.010 0.011 0.014 0.004 8.442 0.002 -0.008 -18.655 -0.004 0.004 0.006 -0.005 0.002 8.443 0.010 -0.004 -18.656 total augmentation occupancy for first ion, spin component: 1 7.253 -3.073 0.020 -0.195 -0.114 0.003 -0.030 -0.018 -3.073 1.328 -0.014 0.157 0.084 -0.001 0.017 0.010 0.020 -0.014 1.591 -0.005 0.003 0.137 0.005 -0.006 -0.195 0.157 -0.005 1.599 -0.006 0.005 0.128 0.002 -0.114 0.084 0.003 -0.006 1.593 -0.006 0.002 0.128 0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 3068.37304 5676.30158 6527.24076 1123.47127 1080.77559 -955.40653 Hartree 5133.55587 7705.56357 8767.85648 899.07928 916.99979 -911.42103 E(xc) -724.15315 -723.66257 -724.21647 0.66485 0.40639 0.02141 Local -10181.95475-15345.20147-17299.87100 -1980.09283 -1984.18067 1879.31889 n-local -63.34090 -63.54638 -66.08331 0.47843 0.46123 1.02381 augment 9.98803 9.33374 11.86138 -2.15577 -0.59771 -0.51235 Kinetic 2734.27851 2718.51524 2758.75110 -42.87605 -13.81186 -12.92564 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4906170 -9.9335373 -11.6983334 -1.4308166 0.0527618 0.0985618 in kB -1.8675365 -1.7683654 -2.0825338 -0.2547136 0.0093926 0.0175459 external PRESSURE = -1.9061452 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.948E+02 -.169E+02 0.116E+03 -.934E+02 0.167E+02 -.112E+03 -.138E+01 0.260E+00 -.344E+01 0.201E-04 -.306E-05 0.232E-04 -.211E+02 0.128E+03 -.806E+02 0.193E+02 -.125E+03 0.799E+02 0.174E+01 -.244E+01 0.778E+00 -.192E-04 -.119E-04 0.895E-04 -.350E+02 0.591E-01 0.466E+02 0.328E+02 0.186E+01 -.463E+02 0.218E+01 -.191E+01 -.349E+00 -.513E-04 0.344E-04 -.240E-04 -.702E+02 -.631E+01 0.126E+03 0.691E+02 0.482E+01 -.122E+03 0.115E+01 0.150E+01 -.324E+01 -.606E-04 0.188E-04 0.274E-05 0.705E+02 0.557E+02 -.708E+02 -.676E+02 -.559E+02 0.700E+02 -.292E+01 0.172E+00 0.667E+00 -.869E-04 -.206E-04 0.634E-04 0.115E+03 0.936E+02 0.757E+02 -.112E+03 -.934E+02 -.749E+02 -.293E+01 -.217E+00 -.830E+00 -.135E-04 0.503E-04 0.511E-04 0.163E+02 0.216E+02 -.369E+01 -.126E+02 -.217E+02 0.368E+01 -.367E+01 0.131E+00 -.658E-02 -.217E-04 -.160E-04 0.722E-04 0.169E+02 -.328E+02 0.589E+02 -.158E+02 0.292E+02 -.598E+02 -.116E+01 0.372E+01 0.916E+00 0.243E-04 -.201E-04 0.516E-04 0.178E+03 -.127E+03 -.129E+02 -.180E+03 0.129E+03 0.135E+02 0.221E+01 -.203E+01 -.573E+00 -.996E-04 -.315E-03 0.148E-03 0.936E+02 0.763E+02 -.135E+03 -.940E+02 -.771E+02 0.137E+03 0.397E+00 0.878E+00 -.221E+01 0.279E-03 0.852E-04 -.313E-03 0.650E+02 0.184E+03 -.166E+02 -.645E+02 -.187E+03 0.159E+02 -.547E+00 0.237E+01 0.683E+00 -.713E-04 0.336E-03 0.355E-03 -.111E+02 0.398E+02 0.680E+01 0.844E+01 -.424E+02 -.678E+01 0.262E+01 0.251E+01 0.173E-01 -.613E-04 0.283E-04 0.587E-04 0.994E+01 0.550E+02 0.788E+02 -.124E+02 -.530E+02 -.798E+02 0.242E+01 -.201E+01 0.969E+00 -.194E-04 0.226E-04 0.813E-04 -.235E+03 0.110E+02 -.189E+02 0.238E+03 -.110E+02 0.198E+02 -.348E+01 -.552E-01 -.871E+00 -.679E-04 -.188E-03 -.145E-03 -.179E+02 -.773E+02 -.134E+03 0.170E+02 0.778E+02 0.136E+03 0.926E+00 -.474E+00 -.228E+01 -.293E-03 -.299E-04 -.327E-04 -.128E+02 -.181E+03 0.182E+02 0.121E+02 0.183E+03 -.191E+02 0.707E+00 -.155E+01 0.967E+00 -.151E-03 0.113E-03 -.205E-03 0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.185E+03 0.308E+03 0.250E+02 0.150E+01 -.287E+02 -.485E-05 -.851E-04 0.843E-04 0.149E+03 -.249E+01 0.468E+02 -.148E+03 -.758E+01 -.578E+02 -.113E+01 0.101E+02 0.110E+02 -.102E-03 -.928E-04 0.157E-03 -.743E+00 -.256E+03 -.165E+03 -.284E+02 0.248E+03 0.183E+03 0.291E+02 0.794E+01 -.176E+02 -.210E-04 -.395E-04 0.367E-04 0.915E+02 -.239E+03 0.243E+03 -.127E+03 0.251E+03 -.251E+03 0.356E+02 -.125E+02 0.792E+01 0.617E-04 -.100E-03 0.227E-04 -.236E+03 0.146E+03 -.254E+03 0.255E+03 -.129E+03 0.283E+03 -.189E+02 -.172E+02 -.290E+02 -.580E-04 -.852E-04 0.181E-03 -.103E+03 -.586E+02 0.225E+02 0.908E+02 0.698E+02 -.289E+02 0.126E+02 -.112E+02 0.647E+01 -.125E-03 -.257E-04 -.806E-04 -.986E+02 0.259E+03 -.139E+03 0.103E+03 -.235E+03 0.164E+03 -.439E+01 -.245E+02 -.251E+02 -.730E-04 -.332E-04 0.151E-03 -.207E+03 0.185E+03 0.207E+03 0.241E+03 -.196E+03 -.193E+03 -.335E+02 0.102E+02 -.142E+02 -.123E-03 0.540E-04 0.423E-04 0.132E+03 0.639E+02 -.546E+02 -.132E+03 -.654E+02 0.552E+02 -.250E+00 0.155E+01 -.631E+00 -.522E-04 0.752E-04 0.355E-04 0.106E+03 0.133E+03 0.161E+03 -.104E+03 -.149E+03 -.158E+03 -.240E+01 0.154E+02 -.254E+01 -.276E-04 0.160E-03 0.201E-03 0.211E+03 -.302E+02 -.703E+02 -.211E+03 0.206E+02 0.796E+02 -.278E+00 0.963E+01 -.937E+01 0.190E-03 -.160E-05 -.152E-03 -.114E+03 -.998E+02 -.417E+02 0.115E+03 0.101E+03 0.418E+02 -.578E+00 -.801E+00 -.132E+00 -.216E-03 -.161E-04 -.258E-03 -.862E+02 -.132E+03 0.179E+03 0.786E+02 0.145E+03 -.179E+03 0.763E+01 -.131E+02 -.498E+00 -.103E-03 0.392E-04 -.159E-03 -.175E+03 -.945E+02 -.126E+03 0.165E+03 0.985E+02 0.137E+03 0.102E+02 -.398E+01 -.111E+02 -.105E-03 -.891E-04 -.207E-03 0.212E+02 0.432E+02 0.689E+02 -.213E+02 -.470E+02 -.725E+02 0.840E-01 0.384E+01 0.359E+01 0.777E-05 0.389E-05 0.840E-06 0.668E+02 -.536E+02 0.447E+02 -.705E+02 0.571E+02 -.463E+02 0.362E+01 -.350E+01 0.162E+01 0.137E-04 -.112E-04 0.997E-05 -.379E+02 -.851E+02 -.292E+02 0.437E+02 0.905E+02 0.277E+02 -.580E+01 -.540E+01 0.144E+01 -.208E-05 -.202E-04 0.524E-05 0.379E+01 0.725E+02 0.262E+02 -.427E+01 -.765E+02 -.297E+02 0.484E+00 0.404E+01 0.350E+01 0.219E-06 0.871E-05 0.297E-04 0.132E+02 0.442E+02 -.726E+02 -.151E+02 -.460E+02 0.774E+02 0.184E+01 0.179E+01 -.475E+01 0.588E-06 -.169E-05 0.159E-04 -.514E+02 0.158E+02 -.320E+02 0.566E+02 -.148E+02 0.327E+02 -.522E+01 -.102E+01 -.652E+00 -.115E-04 -.608E-05 0.240E-04 -.489E+02 -.355E+02 0.780E+01 0.536E+02 0.380E+02 -.779E+01 -.474E+01 -.249E+01 -.246E-01 -.435E-04 -.489E-05 -.110E-04 0.412E+01 0.316E+02 0.665E+02 -.434E+01 -.346E+02 -.709E+02 0.215E+00 0.305E+01 0.437E+01 -.111E-04 0.262E-04 0.800E-05 -.369E+01 0.309E+02 -.441E+02 0.372E+01 -.342E+02 0.484E+02 -.422E-01 0.331E+01 -.432E+01 -.143E-04 0.227E-04 -.155E-04 -.717E+02 -.915E+02 -.363E+02 0.781E+02 0.965E+02 0.378E+02 -.643E+01 -.501E+01 -.147E+01 -.310E-04 -.263E-04 -.227E-05 -.721E+02 -.470E+02 0.710E+02 0.793E+02 0.485E+02 -.747E+02 -.724E+01 -.143E+01 0.372E+01 0.289E-04 -.178E-04 -.280E-05 0.305E+02 -.470E+02 -.379E+02 -.308E+02 0.489E+02 0.403E+02 0.312E+00 -.192E+01 -.241E+01 -.394E-06 -.461E-04 -.385E-05 0.526E+02 -.356E+02 0.374E+02 -.542E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.241E+01 -.291E-05 -.330E-04 0.381E-04 0.329E+02 0.507E+02 -.234E+02 -.337E+02 -.537E+02 0.236E+02 0.819E+00 0.299E+01 -.285E+00 0.489E-04 0.556E-04 -.335E-04 0.279E+01 -.329E+01 -.555E+02 -.135E+01 0.429E+01 0.580E+02 -.144E+01 -.993E+00 -.255E+01 0.297E-04 -.398E-07 -.482E-04 -.178E+02 0.497E+02 -.141E+02 0.206E+02 -.506E+02 0.148E+02 -.284E+01 0.906E+00 -.778E+00 -.720E-05 0.340E-04 0.380E-04 0.401E+02 0.566E+02 -.514E+01 -.421E+02 -.588E+02 0.577E+01 0.205E+01 0.225E+01 -.630E+00 0.183E-04 0.584E-04 0.241E-04 -.342E+02 -.109E+02 0.611E+02 0.399E+02 0.142E+02 -.641E+02 -.565E+01 -.332E+01 0.298E+01 0.489E-04 0.515E-04 0.131E-05 0.840E+02 0.112E+01 0.622E+02 -.900E+02 0.304E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 -.541E-04 0.383E-04 0.144E-05 0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.845E+02 0.396E+02 0.645E-01 -.674E+01 -.261E+01 0.249E-04 0.611E-06 -.275E-04 0.840E+02 0.416E+01 0.469E+02 -.888E+02 -.504E+01 -.521E+02 0.486E+01 0.885E+00 0.524E+01 0.227E-04 0.899E-05 -.294E-04 0.180E+02 -.344E+02 0.683E+02 -.208E+02 0.375E+02 -.715E+02 0.273E+01 -.306E+01 0.326E+01 -.250E-04 0.249E-04 -.157E-04 -.838E+02 -.469E+01 0.444E+02 0.889E+02 0.520E+01 -.459E+02 -.506E+01 -.522E+00 0.145E+01 -.372E-05 0.920E-05 -.620E-06 -.305E+02 0.102E+03 -.196E+02 0.301E+02 -.110E+03 0.176E+02 0.488E+00 0.777E+01 0.199E+01 -.124E-04 -.110E-04 0.276E-04 0.347E+02 -.129E+02 0.319E+02 -.374E+02 0.160E+02 -.354E+02 0.273E+01 -.321E+01 0.345E+01 -.121E-04 -.445E-05 0.139E-04 0.108E+02 -.872E+01 -.751E+02 -.111E+02 0.110E+02 0.800E+02 0.271E+00 -.227E+01 -.488E+01 -.226E-04 -.174E-04 0.850E-05 0.432E+02 0.637E+02 -.206E+02 -.457E+02 -.685E+02 0.209E+02 0.255E+01 0.471E+01 -.228E+00 -.913E-05 0.729E-05 0.239E-04 0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.141E+01 0.519E+01 0.332E+00 -.709E-05 -.245E-04 0.124E-04 0.357E+02 -.682E+01 0.685E+02 -.372E+02 0.915E+01 -.731E+02 0.143E+01 -.233E+01 0.459E+01 -.167E-04 0.407E-04 -.333E-04 0.573E+02 0.460E+01 -.230E+02 -.603E+02 -.239E+01 0.269E+02 0.304E+01 -.221E+01 -.387E+01 -.323E-04 0.324E-04 0.488E-04 -.228E+02 0.127E+03 -.134E+02 0.236E+02 -.135E+03 0.133E+02 -.839E+00 0.824E+01 0.983E-01 -.976E-05 0.851E-05 0.288E-04 0.157E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.318E+01 0.837E+00 0.761E+01 -.285E-04 0.648E-05 -.270E-04 -.576E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.791E-05 -.447E-04 -.131E-04 -.702E+02 0.171E+01 0.335E+02 0.721E+02 -.173E+01 -.359E+02 -.197E+01 0.171E-01 0.237E+01 -.527E-05 -.265E-05 -.293E-04 0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.545E+02 0.267E+02 0.169E+01 -.254E+01 -.265E+00 -.723E-04 0.177E-04 -.265E-04 0.833E+00 0.136E+02 -.522E+02 -.187E+01 -.158E+02 0.542E+02 0.104E+01 0.219E+01 -.194E+01 -.650E-04 -.397E-04 0.477E-05 0.250E+02 -.360E+02 0.154E+01 -.280E+02 0.360E+02 -.131E+01 0.298E+01 0.411E-02 -.233E+00 -.269E-04 0.135E-04 -.270E-04 -.230E+02 -.649E+02 0.788E+00 0.240E+02 0.678E+02 -.255E+00 -.103E+01 -.286E+01 -.534E+00 -.322E-04 0.549E-05 -.404E-04 0.188E+02 0.318E+02 0.666E+02 -.223E+02 -.371E+02 -.698E+02 0.353E+01 0.531E+01 0.326E+01 -.322E-04 -.107E-04 -.323E-04 -.895E+02 -.255E+02 0.536E+02 0.962E+02 0.261E+02 -.563E+02 -.666E+01 -.622E+00 0.265E+01 0.298E-05 0.447E-05 -.255E-04 -.788E+02 0.417E+02 -.377E+02 0.833E+02 -.470E+02 0.397E+02 -.450E+01 0.526E+01 -.197E+01 0.328E-04 -.779E-04 -.435E-05 -.676E+02 -.729E+02 0.139E+02 0.712E+02 0.784E+02 -.167E+02 -.357E+01 -.556E+01 0.281E+01 0.176E-04 0.501E-04 -.637E-04 ----------------------------------------------------------------------------------------------- -.417E+02 0.218E+02 0.928E+02 0.270E-12 -.242E-12 -.320E-12 0.417E+02 -.219E+02 -.927E+02 -.175E-02 -.260E-04 0.185E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.75321 10.71411 6.34495 0.002921 0.041634 -0.019687 11.13581 8.52968 8.54144 0.006925 0.005906 -0.005308 13.86344 10.44815 6.17806 0.024492 0.013447 0.030290 17.50485 6.94212 4.63235 0.018357 0.005759 0.020579 15.60922 7.73385 6.95263 0.003642 -0.024559 -0.116101 15.19551 4.94974 4.00941 0.005827 0.004499 -0.002684 10.18611 10.04908 8.01159 -0.034293 0.001378 -0.018613 12.39575 11.58531 6.27324 -0.059262 0.042287 0.004011 7.03026 9.72066 8.34964 -0.056713 0.004333 0.017104 5.35973 8.06126 10.20094 0.001000 0.001688 -0.007030 6.90728 6.74697 7.86226 -0.004359 -0.000232 -0.000857 17.37914 7.59681 6.39552 0.009320 -0.065259 0.032795 17.02254 5.16217 4.36275 -0.000262 0.007879 0.004252 19.34818 10.01079 6.89399 -0.054042 -0.046824 -0.003166 19.07926 12.18773 8.95423 0.046885 0.009249 0.047364 18.16462 12.70654 6.11476 -0.014322 -0.004320 0.050822 10.28569 11.25363 9.14022 -0.015733 -0.016814 0.012954 8.59849 9.60606 7.89153 0.094202 0.007552 -0.008632 12.45493 12.45130 7.71351 -0.021924 0.052107 -0.054557 12.40673 12.60004 4.95259 -0.036109 0.043428 0.055346 18.25142 6.62339 7.41116 0.071413 -0.040833 -0.068594 18.03435 9.11068 6.46331 0.055052 0.017456 0.036737 17.47559 4.38894 5.77839 -0.002759 -0.023287 -0.001400 17.91491 4.42569 3.16455 -0.003374 -0.013082 -0.041821 6.43968 8.14724 8.82206 0.000630 0.003280 -0.003114 6.94435 6.99181 6.15746 -0.019811 -0.006300 0.003067 3.93353 9.02672 10.09370 -0.001944 -0.013279 -0.004039 18.88077 11.63183 7.29890 -0.011278 0.006908 -0.035338 18.50031 12.31647 4.47225 -0.019775 -0.076182 -0.083768 20.66330 12.58581 9.50444 -0.085484 0.017237 -0.018610 10.74679 9.90413 5.59476 0.007373 0.028169 0.006296 9.99976 11.45112 6.01371 -0.042705 -0.019755 0.000579 10.99767 11.89737 8.94337 0.013152 0.016281 -0.001980 11.03578 7.70950 7.81443 -0.000471 -0.002591 -0.001765 10.75603 8.16856 9.50910 -0.001385 0.000684 0.002463 12.20724 8.74946 8.66551 -0.001786 -0.003363 -0.001245 14.83266 10.97539 6.17735 -0.077324 0.014284 -0.011553 13.81589 9.81938 5.27394 -0.012869 0.050264 0.029167 13.86129 9.78146 7.05238 -0.014138 0.053264 -0.047441 13.22001 13.02984 7.86261 -0.018257 0.010214 0.014504 13.27071 12.75059 4.53734 -0.022010 0.037072 -0.022587 6.85697 10.63502 9.51941 0.003570 -0.003003 -0.006577 6.26496 10.25330 7.18391 0.005438 -0.002857 0.001723 4.97400 6.62698 10.32330 0.003072 0.000958 0.005421 6.05153 8.54929 11.42851 0.003717 0.003689 0.000481 8.28534 6.31385 8.23568 -0.000109 -0.001077 -0.001365 5.91334 5.67924 8.16769 -0.001712 -0.002236 0.000385 7.73646 7.47442 5.74001 0.007890 0.004694 -0.004971 6.08969 7.20871 5.64900 0.006357 -0.001289 0.004499 3.92856 9.97907 10.44819 0.001896 0.012480 0.003443 3.25425 8.90796 9.34617 0.004772 -0.001131 0.004298 16.91939 7.58008 3.94666 0.013545 -0.003025 0.039992 18.56331 7.04616 4.33545 0.012255 -0.010595 -0.024559 18.17612 5.68173 7.14869 0.048520 -0.007660 0.032564 15.06255 8.37465 6.24987 0.008756 -0.103069 0.043511 15.55361 8.19965 7.94743 -0.008353 -0.038013 0.019854 15.09496 6.76200 6.99049 0.085242 -0.040179 0.048139 14.91743 3.88713 3.94103 0.002058 -0.006609 -0.000948 14.91595 5.43221 3.05918 -0.005594 -0.001405 0.001522 14.58410 5.40617 4.80240 0.001306 -0.000998 0.000719 17.56373 3.42241 5.74366 0.002279 0.018294 -0.001273 17.51736 4.34179 2.28406 0.011339 0.000541 0.022695 20.00919 9.43646 8.10357 -0.002282 0.001496 -0.003346 20.29847 10.00391 5.74398 0.002144 -0.001733 -0.010019 18.25223 13.42766 9.05064 -0.002008 0.009085 -0.006109 18.58700 11.12602 9.87656 0.003069 -0.001159 -0.001679 16.67127 12.69211 6.22695 0.005045 0.001730 0.000178 18.67439 14.08355 6.38177 0.000180 -0.001388 -0.001916 18.00509 11.55189 4.01616 0.022707 0.052602 0.026167 19.44662 12.39271 4.10547 -0.003934 -0.001424 0.005932 21.30264 11.83998 9.76631 0.029603 -0.024056 0.008924 21.17168 13.36503 9.09276 0.010431 0.007756 0.003878 ----------------------------------------------------------------------------------- total drift: -0.015553 -0.038320 0.038465 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4119429411 eV energy without entropy= -383.4518432426 energy(sigma->0) = -383.42524304 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.493 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.673 1.509 0.017 2.199 4 0.672 1.491 0.013 2.176 5 0.673 1.512 0.017 2.202 6 0.672 1.504 0.017 2.193 7 0.666 0.958 0.334 1.958 8 0.673 0.964 0.318 1.955 9 0.674 0.966 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.668 0.962 0.336 1.965 13 0.672 0.959 0.318 1.949 14 0.674 0.965 0.271 1.911 15 0.678 0.981 0.238 1.897 16 0.679 0.979 0.239 1.897 17 1.244 2.948 0.011 4.203 18 1.233 2.980 0.004 4.218 19 1.243 2.948 0.010 4.201 20 1.246 2.941 0.011 4.198 21 1.246 2.945 0.011 4.202 22 1.235 2.972 0.005 4.212 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.178 29 0.962 2.236 0.014 3.212 30 0.963 2.236 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.160 0.002 0.000 0.163 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 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 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.78 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508474. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 315.504 User time (sec): 311.025 System time (sec): 4.479 Elapsed time (sec): 315.526 Maximum memory used (kb): 2882812. Average memory used (kb): N/A Minor page faults: 242067 Major page faults: 0 Voluntary context switches: 3489