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 08:35:01 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.211 0.528 0.318- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.263 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.639 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.581 0.501- 57 1.10 56 1.10 55 1.10 12 1.86 6 0.600 0.775 0.493- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.74 10 0.444 0.475 0.350- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.575 0.448- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.647 0.725 0.448- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.522 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.188 0.562 0.144- 40 0.97 8 1.67 20 0.129 0.597 0.266- 41 0.97 8 1.67 21 0.606 0.583 0.339- 54 0.98 12 1.65 22 0.631 0.500 0.471- 14 1.64 12 1.65 23 0.644 0.714 0.338- 61 0.97 13 1.67 24 0.695 0.767 0.464- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.74 11 1.76 26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73 27 0.463 0.556 0.352- 50 1.02 51 1.02 10 1.73 28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76 29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72 30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.579 0.342- 1 1.11 33 0.252 0.544 0.148- 17 0.98 34 0.257 0.374 0.336- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.584 0.291- 20 0.97 42 0.372 0.560 0.264- 9 1.49 43 0.355 0.599 0.415- 9 1.49 44 0.469 0.425 0.405- 10 1.50 45 0.446 0.455 0.255- 10 1.49 46 0.339 0.373 0.437- 11 1.49 47 0.410 0.388 0.517- 11 1.49 48 0.309 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.568 0.312- 27 1.02 51 0.467 0.579 0.413- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.685 0.621 0.482- 4 1.10 54 0.619 0.624 0.315- 21 0.98 55 0.556 0.573 0.574- 5 1.10 56 0.536 0.541 0.470- 5 1.10 57 0.540 0.629 0.487- 5 1.10 58 0.599 0.826 0.464- 6 1.10 59 0.602 0.781 0.566- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.751 0.300- 23 0.97 62 0.695 0.802 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.49 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.289 0.405- 15 1.49 66 0.567 0.363 0.292- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.296 0.579- 16 1.49 69 0.612 0.434 0.669- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.635 0.269 0.290- 30 1.01 72 0.620 0.220 0.375- 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) 0.210732570 0.527728870 0.318371460 0.262544210 0.397097510 0.270459300 0.132447230 0.456482390 0.220194800 0.651063360 0.638962800 0.493780580 0.555751990 0.580839040 0.501094200 0.599621150 0.775397290 0.493199140 0.264523830 0.490337850 0.276787740 0.164078260 0.536132020 0.237817450 0.355846790 0.540163590 0.353258780 0.443899330 0.474683040 0.350345390 0.370311800 0.422665260 0.477615130 0.611465990 0.575042950 0.447958080 0.647434370 0.725137210 0.448422700 0.640671150 0.421697820 0.442705090 0.575487600 0.320596520 0.371714830 0.570367780 0.365941000 0.566859640 0.276799850 0.521951650 0.177902010 0.304288290 0.511540170 0.347603050 0.188335090 0.562231180 0.143502970 0.128721500 0.596873320 0.265819680 0.606186500 0.583396800 0.338932680 0.631106560 0.499919450 0.470636550 0.643747070 0.713852190 0.338099100 0.694872320 0.767406360 0.464173540 0.390115730 0.476816260 0.394429850 0.341008270 0.460294460 0.563208910 0.462876960 0.556391810 0.351803140 0.594970800 0.369913260 0.460784700 0.605561430 0.384895650 0.654003650 0.610301020 0.257829090 0.334123780 0.199118180 0.499276480 0.377021160 0.218776070 0.578545310 0.342406460 0.251626530 0.543752870 0.147983230 0.257238790 0.373912830 0.336087910 0.294211780 0.378009730 0.243663250 0.235773740 0.380414640 0.225469790 0.105953620 0.462974730 0.170154830 0.116793160 0.439066390 0.282460840 0.154620220 0.416363600 0.196686680 0.169692700 0.585433800 0.100421010 0.100235990 0.584058840 0.291417640 0.372322540 0.560202180 0.263720320 0.354817270 0.598864740 0.414646400 0.469135100 0.424676340 0.404670350 0.446280910 0.454742860 0.254747120 0.338860400 0.373227300 0.437319010 0.409967900 0.388459650 0.516526510 0.309463550 0.476821850 0.551780430 0.356905070 0.491168190 0.606936730 0.489162450 0.568006250 0.312088860 0.466739750 0.578521440 0.412595920 0.646137830 0.639956390 0.566617890 0.685292060 0.620961020 0.481535590 0.619447970 0.624208470 0.314849040 0.555675490 0.572928120 0.573933930 0.535959950 0.540706090 0.470288590 0.539763950 0.628969210 0.486827070 0.598840460 0.825980330 0.463953150 0.601756620 0.781065480 0.566196370 0.567411370 0.751512180 0.478417680 0.651028300 0.751388320 0.299957060 0.695143240 0.801765330 0.509534460 0.651992180 0.416813190 0.345961970 0.679804340 0.401162210 0.497716850 0.533683340 0.288651690 0.404598070 0.567233950 0.363410620 0.292093960 0.532987090 0.414883830 0.574018810 0.553500720 0.296331590 0.578533750 0.612073140 0.433816200 0.668523040 0.632734970 0.355974710 0.667316370 0.634788260 0.268582250 0.289720810 0.619588030 0.219518800 0.374801300 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) 0.21073257 0.52772887 0.31837146 0.26254421 0.39709751 0.27045930 0.13244723 0.45648239 0.22019480 0.65106336 0.63896280 0.49378058 0.55575199 0.58083904 0.50109420 0.59962115 0.77539729 0.49319914 0.26452383 0.49033785 0.27678774 0.16407826 0.53613202 0.23781745 0.35584679 0.54016359 0.35325878 0.44389933 0.47468304 0.35034539 0.37031180 0.42266526 0.47761513 0.61146599 0.57504295 0.44795808 0.64743437 0.72513721 0.44842270 0.64067115 0.42169782 0.44270509 0.57548760 0.32059652 0.37171483 0.57036778 0.36594100 0.56685964 0.27679985 0.52195165 0.17790201 0.30428829 0.51154017 0.34760305 0.18833509 0.56223118 0.14350297 0.12872150 0.59687332 0.26581968 0.60618650 0.58339680 0.33893268 0.63110656 0.49991945 0.47063655 0.64374707 0.71385219 0.33809910 0.69487232 0.76740636 0.46417354 0.39011573 0.47681626 0.39442985 0.34100827 0.46029446 0.56320891 0.46287696 0.55639181 0.35180314 0.59497080 0.36991326 0.46078470 0.60556143 0.38489565 0.65400365 0.61030102 0.25782909 0.33412378 0.19911818 0.49927648 0.37702116 0.21877607 0.57854531 0.34240646 0.25162653 0.54375287 0.14798323 0.25723879 0.37391283 0.33608791 0.29421178 0.37800973 0.24366325 0.23577374 0.38041464 0.22546979 0.10595362 0.46297473 0.17015483 0.11679316 0.43906639 0.28246084 0.15462022 0.41636360 0.19668668 0.16969270 0.58543380 0.10042101 0.10023599 0.58405884 0.29141764 0.37232254 0.56020218 0.26372032 0.35481727 0.59886474 0.41464640 0.46913510 0.42467634 0.40467035 0.44628091 0.45474286 0.25474712 0.33886040 0.37322730 0.43731901 0.40996790 0.38845965 0.51652651 0.30946355 0.47682185 0.55178043 0.35690507 0.49116819 0.60693673 0.48916245 0.56800625 0.31208886 0.46673975 0.57852144 0.41259592 0.64613783 0.63995639 0.56661789 0.68529206 0.62096102 0.48153559 0.61944797 0.62420847 0.31484904 0.55567549 0.57292812 0.57393393 0.53595995 0.54070609 0.47028859 0.53976395 0.62896921 0.48682707 0.59884046 0.82598033 0.46395315 0.60175662 0.78106548 0.56619637 0.56741137 0.75151218 0.47841768 0.65102830 0.75138832 0.29995706 0.69514324 0.80176533 0.50953446 0.65199218 0.41681319 0.34596197 0.67980434 0.40116221 0.49771685 0.53368334 0.28865169 0.40459807 0.56723395 0.36341062 0.29209396 0.53298709 0.41488383 0.57401881 0.55350072 0.29633159 0.57853375 0.61207314 0.43381620 0.66852304 0.63273497 0.35597471 0.66731637 0.63478826 0.26858225 0.28972081 0.61958803 0.21951880 0.37480130 position of ions in cartesian coordinates (Angst): 6.32197710 10.55457740 4.77557190 7.87632630 7.94195020 4.05688950 3.97341690 9.12964780 3.30292200 19.53190080 12.77925600 7.40670870 16.67255970 11.61678080 7.51641300 17.98863450 15.50794580 7.39798710 7.93571490 9.80675700 4.15181610 4.92234780 10.72264040 3.56726175 10.67540370 10.80327180 5.29888170 13.31697990 9.49366080 5.25518085 11.10935400 8.45330520 7.16422695 18.34397970 11.50085900 6.71937120 19.42303110 14.50274420 6.72634050 19.22013450 8.43395640 6.64057635 17.26462800 6.41193040 5.57572245 17.11103340 7.31882000 8.50289460 8.30399550 10.43903300 2.66853015 9.12864870 10.23080340 5.21404575 5.65005270 11.24462360 2.15254455 3.86164500 11.93746640 3.98729520 18.18559500 11.66793600 5.08399020 18.93319680 9.99838900 7.05954825 19.31241210 14.27704380 5.07148650 20.84616960 15.34812720 6.96260310 11.70347190 9.53632520 5.91644775 10.23024810 9.20588920 8.44813365 13.88630880 11.12783620 5.27704710 17.84912400 7.39826520 6.91177050 18.16684290 7.69791300 9.81005475 18.30903060 5.15658180 5.01185670 5.97354540 9.98552960 5.65531740 6.56328210 11.57090620 5.13609690 7.54879590 10.87505740 2.21974845 7.71716370 7.47825660 5.04131865 8.82635340 7.56019460 3.65494875 7.07321220 7.60829280 3.38204685 3.17860860 9.25949460 2.55232245 3.50379480 8.78132780 4.23691260 4.63860660 8.32727200 2.95030020 5.09078100 11.70867600 1.50631515 3.00707970 11.68117680 4.37126460 11.16967620 11.20404360 3.95580480 10.64451810 11.97729480 6.21969600 14.07405300 8.49352680 6.07005525 13.38842730 9.09485720 3.82120680 10.16581200 7.46454600 6.55978515 12.29903700 7.76919300 7.74789765 9.28390650 9.53643700 8.27670645 10.70715210 9.82336380 9.10405095 14.67487350 11.36012500 4.68133290 14.00219250 11.57042880 6.18893880 19.38413490 12.79912780 8.49926835 20.55876180 12.41922040 7.22303385 18.58343910 12.48416940 4.72273560 16.67026470 11.45856240 8.60900895 16.07879850 10.81412180 7.05432885 16.19291850 12.57938420 7.30240605 17.96521380 16.51960660 6.95929725 18.05269860 15.62130960 8.49294555 17.02234110 15.03024360 7.17626520 19.53084900 15.02776640 4.49935590 20.85429720 16.03530660 7.64301690 19.55976540 8.33626380 5.18942955 20.39413020 8.02324420 7.46575275 16.01050020 5.77303380 6.06897105 17.01701850 7.26821240 4.38140940 15.98961270 8.29767660 8.61028215 16.60502160 5.92663180 8.67800625 18.36219420 8.67632400 10.02784560 18.98204910 7.11949420 10.00974555 19.04364780 5.37164500 4.34581215 18.58764090 4.39037600 5.62201950 -------------------------------------------------------------------------------------------------------- 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 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2396 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448853E+04 (-0.4420551E+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 = 14390.57012774 -Hartree energ DENC = -19908.26593305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91175117 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01143043 eigenvalues EBANDS = -1103.22455816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.85277032 eV energy without entropy = 1448.84133989 energy(sigma->0) = 1448.84896017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224843E+04 (-0.1148753E+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 = 14390.57012774 -Hartree energ DENC = -19908.26593305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91175117 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05804403 eigenvalues EBANDS = -2328.11427702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.00966505 eV energy without entropy = 223.95162103 energy(sigma->0) = 223.99031704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5869454E+03 (-0.5838733E+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 = 14390.57012774 -Hartree energ DENC = -19908.26593305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91175117 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02998366 eigenvalues EBANDS = -2915.03164696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.93576526 eV energy without entropy = -362.96574891 energy(sigma->0) = -362.94575981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7041127E+02 (-0.7017101E+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 = 14390.57012774 -Hartree energ DENC = -19908.26593305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91175117 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03855152 eigenvalues EBANDS = -2985.45148217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.34703260 eV energy without entropy = -433.38558412 energy(sigma->0) = -433.35988311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1593667E+01 (-0.1591024E+01) number of electron 184.0000053 magnetization augmentation part 8.2813198 magnetization Broyden mixing: rms(total) = 0.42617E+01 rms(broyden)= 0.42592E+01 rms(prec ) = 0.44216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -19908.26593305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91175117 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03895550 eigenvalues EBANDS = -2987.04555282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.94069927 eV energy without entropy = -434.97965478 energy(sigma->0) = -434.95368444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4591214E+02 (-0.1478945E+02) number of electron 184.0000044 magnetization augmentation part 6.3869821 magnetization Broyden mixing: rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01 rms(prec ) = 0.21191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20336.77844792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.20582446 PAW double counting = 10127.96172774 -9982.47083994 entropy T*S EENTRO = 0.04599267 eigenvalues EBANDS = -2532.80465451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02856415 eV energy without entropy = -389.07455682 energy(sigma->0) = -389.04389504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3461794E+01 (-0.1331586E+01) number of electron 184.0000043 magnetization augmentation part 6.0965091 magnetization Broyden mixing: rms(total) = 0.10384E+01 rms(broyden)= 0.10382E+01 rms(prec ) = 0.10635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20479.49167963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.40546417 PAW double counting = 15027.78920987 -14883.01930398 entropy T*S EENTRO = 0.02501497 eigenvalues EBANDS = -2394.08730922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56677048 eV energy without entropy = -385.59178545 energy(sigma->0) = -385.57510880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1481872E+01 (-0.1843860E+00) number of electron 184.0000042 magnetization augmentation part 6.1893833 magnetization Broyden mixing: rms(total) = 0.43219E+00 rms(broyden)= 0.43212E+00 rms(prec ) = 0.45195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 2.2440 1.0669 1.0669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20552.95508770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.39881629 PAW double counting = 17251.49621665 -17106.93753844 entropy T*S EENTRO = 0.05444356 eigenvalues EBANDS = -2322.95358228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08489858 eV energy without entropy = -384.13934214 energy(sigma->0) = -384.10304643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5185403E+00 (-0.1430963E+00) number of electron 184.0000042 magnetization augmentation part 6.1664310 magnetization Broyden mixing: rms(total) = 0.11554E+00 rms(broyden)= 0.11535E+00 rms(prec ) = 0.13565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 2.3360 1.0690 1.0690 0.7852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20634.44944469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44204592 PAW double counting = 18892.43399234 -18748.16650966 entropy T*S EENTRO = 0.03001455 eigenvalues EBANDS = -2244.66829008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56635828 eV energy without entropy = -383.59637283 energy(sigma->0) = -383.57636313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7473420E-01 (-0.1826920E-01) number of electron 184.0000042 magnetization augmentation part 6.1562732 magnetization Broyden mixing: rms(total) = 0.92446E-01 rms(broyden)= 0.92363E-01 rms(prec ) = 0.10884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1808 2.3053 1.1408 0.8957 0.7810 0.7810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20655.15405629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09626215 PAW double counting = 19033.89178545 -18889.61617365 entropy T*S EENTRO = 0.03686982 eigenvalues EBANDS = -2224.55814489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49162408 eV energy without entropy = -383.52849389 energy(sigma->0) = -383.50391402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2468292E-01 (-0.1147213E-01) number of electron 184.0000042 magnetization augmentation part 6.1507717 magnetization Broyden mixing: rms(total) = 0.87923E-01 rms(broyden)= 0.87779E-01 rms(prec ) = 0.10517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 2.2462 1.3497 1.0898 1.0898 0.9079 0.3859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20663.74881741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22984761 PAW double counting = 19019.78490634 -18875.47300192 entropy T*S EENTRO = 0.05222839 eigenvalues EBANDS = -2216.12393751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46694115 eV energy without entropy = -383.51916955 energy(sigma->0) = -383.48435062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1778965E-01 (-0.1211364E-01) number of electron 184.0000041 magnetization augmentation part 6.1510760 magnetization Broyden mixing: rms(total) = 0.11687E+00 rms(broyden)= 0.11654E+00 rms(prec ) = 0.13198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 2.0067 2.0067 1.0715 1.0715 0.6431 0.6431 0.3773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20676.84509926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43194388 PAW double counting = 19002.70565529 -18858.34141322 entropy T*S EENTRO = 0.05540789 eigenvalues EBANDS = -2203.26747941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44915151 eV energy without entropy = -383.50455939 energy(sigma->0) = -383.46762080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2424719E-01 (-0.2707166E-01) number of electron 184.0000042 magnetization augmentation part 6.1528585 magnetization Broyden mixing: rms(total) = 0.52081E-01 rms(broyden)= 0.51619E-01 rms(prec ) = 0.66598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1404 2.2705 2.2705 1.0799 1.0799 0.8163 0.8163 0.3948 0.3948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20686.82788237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60284987 PAW double counting = 18995.43502261 -18851.04506976 entropy T*S EENTRO = 0.05481209 eigenvalues EBANDS = -2193.45647010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42490432 eV energy without entropy = -383.47971641 energy(sigma->0) = -383.44317502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8785173E-02 (-0.2336407E-02) number of electron 184.0000042 magnetization augmentation part 6.1480037 magnetization Broyden mixing: rms(total) = 0.58936E-01 rms(broyden)= 0.58773E-01 rms(prec ) = 0.68474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 2.4813 2.4813 1.1009 1.1009 0.8675 0.5925 0.5925 0.3888 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20701.48449835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85984837 PAW double counting = 18996.11667824 -18851.70101074 entropy T*S EENTRO = 0.04892698 eigenvalues EBANDS = -2179.06789699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41611915 eV energy without entropy = -383.46504613 energy(sigma->0) = -383.43242814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2482114E-02 (-0.1434770E-02) number of electron 184.0000042 magnetization augmentation part 6.1458622 magnetization Broyden mixing: rms(total) = 0.57513E-01 rms(broyden)= 0.57316E-01 rms(prec ) = 0.66628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 2.7255 2.7255 1.1322 1.1322 1.0299 0.7837 0.7837 0.3727 0.3275 0.3275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20708.66162320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96313563 PAW double counting = 18986.56304208 -18842.12991435 entropy T*S EENTRO = 0.05160955 eigenvalues EBANDS = -2172.01172008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41363703 eV energy without entropy = -383.46524659 energy(sigma->0) = -383.43084022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4359473E-03 (-0.8973875E-03) number of electron 184.0000042 magnetization augmentation part 6.1453747 magnetization Broyden mixing: rms(total) = 0.28009E-01 rms(broyden)= 0.27982E-01 rms(prec ) = 0.34366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1626 3.1487 2.5560 1.2567 1.2567 0.8945 0.8945 0.9188 0.7876 0.3820 0.3466 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20720.01845510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10488002 PAW double counting = 18966.50680002 -18822.05585745 entropy T*S EENTRO = 0.04989402 eigenvalues EBANDS = -2160.81229593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41320109 eV energy without entropy = -383.46309511 energy(sigma->0) = -383.42983243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9349855E-02 (-0.7360577E-03) number of electron 184.0000042 magnetization augmentation part 6.1452344 magnetization Broyden mixing: rms(total) = 0.10633E-01 rms(broyden)= 0.10511E-01 rms(prec ) = 0.15859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 3.9814 2.4947 1.5803 1.5803 1.0388 1.0388 0.8513 0.8513 0.7672 0.3798 0.3453 0.3453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20728.75615887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18222810 PAW double counting = 18954.03499282 -18809.57919649 entropy T*S EENTRO = 0.05033024 eigenvalues EBANDS = -2152.16658008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42255094 eV energy without entropy = -383.47288119 energy(sigma->0) = -383.43932769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1415058E-01 (-0.4340785E-03) number of electron 184.0000042 magnetization augmentation part 6.1450461 magnetization Broyden mixing: rms(total) = 0.86544E-02 rms(broyden)= 0.86232E-02 rms(prec ) = 0.10793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 4.5370 2.3918 2.3918 1.1560 1.1560 0.9725 0.9725 0.9533 0.7707 0.7707 0.3780 0.3454 0.3454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20739.55120391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25364808 PAW double counting = 18936.95492901 -18792.49313339 entropy T*S EENTRO = 0.04995885 eigenvalues EBANDS = -2141.46273350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43670152 eV energy without entropy = -383.48666037 energy(sigma->0) = -383.45335447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6948960E-02 (-0.2002834E-03) number of electron 184.0000042 magnetization augmentation part 6.1449139 magnetization Broyden mixing: rms(total) = 0.11552E-01 rms(broyden)= 0.11542E-01 rms(prec ) = 0.12951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 4.9288 2.4609 2.4609 1.0641 1.0641 1.1467 1.1467 1.0037 0.7407 0.7407 0.6102 0.3790 0.3456 0.3456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20742.90087760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27269402 PAW double counting = 18937.91824025 -18793.45758154 entropy T*S EENTRO = 0.05014829 eigenvalues EBANDS = -2138.13810723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44365048 eV energy without entropy = -383.49379877 energy(sigma->0) = -383.46036658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4588432E-02 (-0.3269961E-04) number of electron 184.0000042 magnetization augmentation part 6.1447256 magnetization Broyden mixing: rms(total) = 0.13314E-01 rms(broyden)= 0.13311E-01 rms(prec ) = 0.14679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 5.7895 2.5423 2.5423 1.9560 1.1848 1.1848 0.8596 0.8596 0.9569 0.8314 0.8314 0.7744 0.3785 0.3456 0.3456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20744.39503725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27473098 PAW double counting = 18940.29557490 -18795.83427826 entropy T*S EENTRO = 0.05005751 eigenvalues EBANDS = -2136.65112014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44823891 eV energy without entropy = -383.49829643 energy(sigma->0) = -383.46492475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8826694E-02 (-0.1503561E-03) number of electron 184.0000042 magnetization augmentation part 6.1445189 magnetization Broyden mixing: rms(total) = 0.78979E-02 rms(broyden)= 0.78445E-02 rms(prec ) = 0.90773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 6.4182 2.8949 2.2970 2.2970 1.1701 1.1701 0.9644 0.9644 0.9723 0.7662 0.7662 0.7625 0.7625 0.3786 0.3455 0.3455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20746.39214337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26449043 PAW double counting = 18946.40597334 -18801.94196088 entropy T*S EENTRO = 0.04962084 eigenvalues EBANDS = -2134.65487931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45706561 eV energy without entropy = -383.50668645 energy(sigma->0) = -383.47360589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3103265E-02 (-0.3802941E-04) number of electron 184.0000042 magnetization augmentation part 6.1445482 magnetization Broyden mixing: rms(total) = 0.48731E-02 rms(broyden)= 0.48583E-02 rms(prec ) = 0.54302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 6.6121 3.1117 2.2139 1.9760 1.2123 1.2123 1.2302 1.2302 0.8672 0.8672 0.7670 0.7670 0.8069 0.8069 0.3786 0.3455 0.3455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20746.85543000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25954294 PAW double counting = 18947.14243800 -18802.67777543 entropy T*S EENTRO = 0.05004210 eigenvalues EBANDS = -2134.19081981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46016887 eV energy without entropy = -383.51021097 energy(sigma->0) = -383.47684957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1722419E-02 (-0.2037611E-04) number of electron 184.0000042 magnetization augmentation part 6.1445349 magnetization Broyden mixing: rms(total) = 0.33517E-02 rms(broyden)= 0.33329E-02 rms(prec ) = 0.37654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4557 7.0129 3.2625 2.2492 1.8816 1.1583 1.1583 1.2856 1.2856 0.8976 0.8976 0.7546 0.7546 0.9244 0.8054 0.8054 0.3786 0.3455 0.3455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20747.09249109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25779260 PAW double counting = 18947.05227966 -18802.58837767 entropy T*S EENTRO = 0.05029757 eigenvalues EBANDS = -2133.95322570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46189129 eV energy without entropy = -383.51218886 energy(sigma->0) = -383.47865715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1124845E-02 (-0.4131891E-05) number of electron 184.0000042 magnetization augmentation part 6.1444301 magnetization Broyden mixing: rms(total) = 0.22666E-02 rms(broyden)= 0.22658E-02 rms(prec ) = 0.25557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5648 7.4804 3.6882 2.4637 2.2181 2.0323 1.2692 1.2692 1.2464 1.0187 1.0187 0.8782 0.8782 0.7602 0.7602 0.9146 0.7650 0.3786 0.3455 0.3455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20747.27197067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25653576 PAW double counting = 18947.19183426 -18802.72805613 entropy T*S EENTRO = 0.05018222 eigenvalues EBANDS = -2133.77337492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46301614 eV energy without entropy = -383.51319836 energy(sigma->0) = -383.47974354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2541208E-02 (-0.1926581E-04) number of electron 184.0000042 magnetization augmentation part 6.1444368 magnetization Broyden mixing: rms(total) = 0.84086E-03 rms(broyden)= 0.83436E-03 rms(prec ) = 0.10097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 7.7738 4.2839 2.4760 2.4760 1.9125 1.2041 1.2041 1.2704 1.0504 1.0504 0.8775 0.8775 0.7590 0.7590 0.8390 0.8390 0.7500 0.3455 0.3455 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20747.51386765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25314226 PAW double counting = 18948.09586559 -18803.63212018 entropy T*S EENTRO = 0.05014275 eigenvalues EBANDS = -2133.53055344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46555734 eV energy without entropy = -383.51570009 energy(sigma->0) = -383.48227159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3174896E-03 (-0.9264871E-06) number of electron 184.0000042 magnetization augmentation part 6.1444067 magnetization Broyden mixing: rms(total) = 0.89479E-03 rms(broyden)= 0.89448E-03 rms(prec ) = 0.10440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5600 7.9144 4.3966 2.5355 2.5355 1.4654 1.4654 1.2297 1.2297 1.0218 1.0218 1.0153 1.0153 0.8606 0.8606 0.7547 0.7547 0.8264 0.7857 0.3786 0.3455 0.3455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20747.55322824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25234097 PAW double counting = 18947.93198325 -18803.46839672 entropy T*S EENTRO = 0.05015144 eigenvalues EBANDS = -2133.49055886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46587483 eV energy without entropy = -383.51602627 energy(sigma->0) = -383.48259198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1482142E-03 (-0.5908569E-06) number of electron 184.0000042 magnetization augmentation part 6.1443665 magnetization Broyden mixing: rms(total) = 0.92053E-03 rms(broyden)= 0.92041E-03 rms(prec ) = 0.10771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6168 8.0111 4.6852 2.5353 2.5353 1.9580 1.9580 1.1828 1.1828 1.3340 1.3340 0.7569 0.7569 0.8830 0.8830 0.9671 0.9671 0.8998 0.8998 0.7700 0.3455 0.3455 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20747.57016144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25212958 PAW double counting = 18947.86129187 -18803.39769298 entropy T*S EENTRO = 0.05015192 eigenvalues EBANDS = -2133.47357532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46602305 eV energy without entropy = -383.51617496 energy(sigma->0) = -383.48274035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3431013E-03 (-0.1102959E-05) number of electron 184.0000042 magnetization augmentation part 6.1443592 magnetization Broyden mixing: rms(total) = 0.56113E-03 rms(broyden)= 0.55709E-03 rms(prec ) = 0.60273E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6316 8.4695 5.1472 2.6907 2.6907 1.8517 1.8517 1.1640 1.1640 1.2433 1.2433 1.1553 1.0358 1.0358 0.8731 0.8731 0.7570 0.7570 0.8445 0.8445 0.7644 0.3455 0.3455 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20747.59561985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25175868 PAW double counting = 18947.63118589 -18803.16757605 entropy T*S EENTRO = 0.05007456 eigenvalues EBANDS = -2133.44802272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46636615 eV energy without entropy = -383.51644071 energy(sigma->0) = -383.48305767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9126675E-04 (-0.6366773E-06) number of electron 184.0000042 magnetization augmentation part 6.1443877 magnetization Broyden mixing: rms(total) = 0.48949E-03 rms(broyden)= 0.48875E-03 rms(prec ) = 0.54282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5837 8.4596 5.2044 2.6595 2.6595 1.7613 1.7613 1.2022 1.2022 1.1976 1.1976 1.2397 1.0552 1.0552 0.8751 0.8751 0.7580 0.7580 0.8546 0.8546 0.7623 0.3455 0.3455 0.3786 0.5464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20747.61096973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25155016 PAW double counting = 18947.42755781 -18802.96390664 entropy T*S EENTRO = 0.05006350 eigenvalues EBANDS = -2133.43258587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46645742 eV energy without entropy = -383.51652092 energy(sigma->0) = -383.48314525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.7660683E-05 (-0.1525117E-06) number of electron 184.0000042 magnetization augmentation part 6.1443877 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14390.57012774 -Hartree energ DENC = -20747.61151927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25158643 PAW double counting = 18947.45342712 -18802.98979256 entropy T*S EENTRO = 0.05006948 eigenvalues EBANDS = -2133.43206960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46646508 eV energy without entropy = -383.51653455 energy(sigma->0) = -383.48315490 -------------------------------------------------------------------------------------------------------- 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 -57.5556 2 -57.4007 3 -57.9464 4 -57.6564 5 -57.5590 6 -58.0458 7 -93.0410 8 -93.4865 9 -93.0204 10 -92.7743 11 -92.7916 12 -93.1675 13 -93.5910 14 -93.1615 15 -92.8590 16 -92.7991 17 -79.3451 18 -79.6847 19 -80.4150 20 -80.2223 21 -79.5905 22 -79.8176 23 -80.5155 24 -80.2555 25 -71.9853 26 -72.2491 27 -72.1983 28 -71.9687 29 -72.1833 30 -72.3567 31 -41.6816 32 -41.5862 33 -43.3891 34 -41.1996 35 -41.1615 36 -41.2570 37 -41.7468 38 -41.7802 39 -41.7138 40 -44.7135 41 -44.6441 42 -39.7187 43 -39.7326 44 -39.7098 45 -39.7902 46 -39.6952 47 -39.8151 48 -42.9398 49 -42.9345 50 -42.8874 51 -42.8911 52 -41.8071 53 -41.7043 54 -43.6606 55 -41.3764 56 -41.3543 57 -41.5111 58 -41.8142 59 -41.8508 60 -41.8016 61 -44.8530 62 -44.7261 63 -39.9536 64 -39.8487 65 -39.8605 66 -39.8598 67 -39.7417 68 -39.8098 69 -42.8872 70 -42.9129 71 -43.0873 72 -43.0701 E-fermi : -5.2122 XC(G=0): -1.0437 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0682 2.00000 2 -24.9803 2.00000 3 -24.4964 2.00000 4 -24.4232 2.00000 5 -24.2117 2.00000 6 -24.0314 2.00000 7 -23.6935 2.00000 8 -23.5063 2.00000 9 -20.5393 2.00000 10 -20.5378 2.00000 11 -20.3386 2.00000 12 -20.3330 2.00000 13 -19.5637 2.00000 14 -19.5427 2.00000 15 -17.3181 2.00000 16 -17.2098 2.00000 17 -16.8410 2.00000 18 -16.6809 2.00000 19 -16.4268 2.00000 20 -16.2590 2.00000 21 -13.7274 2.00000 22 -13.5704 2.00000 23 -13.3854 2.00000 24 -13.2071 2.00000 25 -12.8075 2.00000 26 -12.7807 2.00000 27 -12.5565 2.00000 28 -12.4856 2.00000 29 -12.3088 2.00000 30 -12.1087 2.00000 31 -11.7577 2.00000 32 -11.5926 2.00000 33 -11.4778 2.00000 34 -11.3366 2.00000 35 -11.3063 2.00000 36 -11.2586 2.00000 37 -10.5727 2.00000 38 -10.5215 2.00000 39 -10.2730 2.00000 40 -10.1633 2.00000 41 -10.0245 2.00000 42 -9.9107 2.00000 43 -9.8547 2.00000 44 -9.7645 2.00000 45 -9.6816 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4953.18722 3993.76861 5443.60163 632.77668 -459.03864 1317.07448 Hartree 6938.22491 6123.23809 7686.19653 543.67608 -388.80148 1280.66949 E(xc) -723.85792 -724.15421 -723.99293 0.24255 -0.28814 -0.12004 Local -13881.69434-12106.52159-15098.31191 -1170.63747 826.83444 -2601.95194 n-local -65.56017 -62.55298 -63.79602 -0.49381 -0.12589 -1.64371 augment 10.93084 10.19282 10.00405 -0.29810 1.44793 0.00638 Kinetic 2746.24989 2742.24276 2722.35468 -4.90027 19.59301 6.11485 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.7568284 -11.0237587 -11.1812121 0.3656416 -0.3787593 0.1495176 in kB -1.7369077 -1.9624462 -1.9904761 0.0650914 -0.0674266 0.0266171 external PRESSURE = -1.8966100 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.610E+02 0.465E+02 -.565E+01 0.408E+01 -.149E+01 -.189E-02 0.125E-02 -.624E-03 -.704E+02 0.120E+02 0.652E+02 0.756E+02 -.104E+02 -.701E+02 -.518E+01 -.151E+01 0.485E+01 -.245E-03 0.198E-03 0.448E-03 -.346E+02 0.838E+02 -.323E+02 0.365E+02 -.892E+02 0.365E+02 -.189E+01 0.545E+01 -.424E+01 -.870E-04 0.616E-03 0.619E-04 ----------------------------------------------------------------------------------------------- 0.360E+02 -.564E+02 -.337E+02 -.192E-12 0.426E-12 -.163E-12 -.360E+02 0.564E+02 0.337E+02 0.114E-01 -.173E-01 0.816E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.32198 10.55458 4.77557 0.042621 -0.013401 0.053367 7.87633 7.94195 4.05689 -0.020100 0.031042 0.002368 3.97342 9.12965 3.30292 -0.014025 0.006495 0.005355 19.53190 12.77926 7.40671 -0.009309 -0.058878 -0.021538 16.67256 11.61678 7.51641 -0.085528 -0.184454 0.117663 17.98863 15.50795 7.39799 0.003841 0.034923 -0.002065 7.93571 9.80676 4.15182 -0.015380 -0.024617 -0.021551 4.92235 10.72264 3.56726 -0.036071 -0.040444 -0.013162 10.67540 10.80327 5.29888 -0.102706 0.050471 -0.047216 13.31698 9.49366 5.25518 -0.042663 0.066110 0.090246 11.10935 8.45331 7.16423 -0.079380 -0.059151 0.005072 18.34398 11.50086 6.71937 0.129837 -0.060984 0.142260 19.42303 14.50274 6.72634 0.163827 0.161304 0.071417 19.22013 8.43396 6.64058 -0.008125 0.020425 0.079952 17.26463 6.41193 5.57572 -0.017469 0.053459 0.068038 17.11103 7.31882 8.50289 0.004290 0.005320 0.146110 8.30400 10.43903 2.66853 -0.004138 0.021369 0.004006 9.12865 10.23080 5.21405 -0.002089 0.009653 0.009705 5.65005 11.24462 2.15254 -0.058613 0.073287 -0.097468 3.86164 11.93747 3.98730 -0.133559 0.003656 0.044106 18.18559 11.66794 5.08399 -0.043724 -0.103814 -0.064258 18.93320 9.99839 7.05955 0.008968 0.008320 -0.026242 19.31241 14.27704 5.07149 -0.038212 -0.064121 0.014091 20.84617 15.34813 6.96260 -0.098486 -0.095963 -0.095347 11.70347 9.53633 5.91645 0.089290 -0.076493 -0.015157 10.23025 9.20589 8.44813 0.102079 0.018736 -0.005039 13.88631 11.12784 5.27705 -0.022932 -0.086347 0.211155 17.84912 7.39827 6.91177 0.079859 0.001077 -0.210239 18.16684 7.69791 9.81005 0.079244 0.114747 0.029208 18.30903 5.15658 5.01186 -0.048617 -0.051871 0.096734 5.97355 9.98553 5.65532 0.004561 0.010966 -0.008592 6.56328 11.57091 5.13610 -0.006937 -0.008411 -0.009207 7.54880 10.87506 2.21975 0.014846 -0.033902 0.019055 7.71716 7.47826 5.04132 -0.003988 0.001291 0.013959 8.82635 7.56019 3.65495 0.017106 -0.013527 -0.007093 7.07321 7.60829 3.38205 -0.000053 -0.012769 0.001751 3.17861 9.25949 2.55232 -0.004132 -0.008426 -0.003356 3.50379 8.78133 4.23691 0.003397 0.002171 -0.010938 4.63861 8.32727 2.95030 0.001556 0.000484 -0.002216 5.09078 11.70868 1.50632 0.059849 -0.051507 0.074687 3.00708 11.68118 4.37126 0.096315 0.027143 -0.045040 11.16968 11.20404 3.95580 -0.017070 0.011465 -0.042785 10.64452 11.97729 6.21970 -0.000873 -0.011326 0.004943 14.07405 8.49353 6.07006 0.038858 -0.022705 0.004598 13.38843 9.09486 3.82121 -0.053673 -0.056070 -0.062411 10.16581 7.46455 6.55979 0.029960 0.025807 0.037253 12.29904 7.76919 7.74790 -0.024200 0.028450 -0.007252 9.28391 9.53644 8.27671 -0.039260 0.000874 -0.011717 10.70715 9.82336 9.10405 -0.021220 -0.040680 -0.039156 14.67487 11.36013 4.68133 0.145813 0.105665 -0.144870 14.00219 11.57043 6.18894 0.012043 0.029119 -0.054114 19.38413 12.79913 8.49927 0.078809 0.043433 0.033726 20.55876 12.41922 7.22303 0.023606 0.024436 0.020758 18.58344 12.48417 4.72274 0.033116 0.111522 -0.027801 16.67026 11.45856 8.60901 0.075792 0.009115 -0.157586 16.07880 10.81412 7.05433 -0.204018 0.032932 0.082657 16.19292 12.57938 7.30241 -0.096071 0.083190 -0.024730 17.96521 16.51961 6.95930 0.012419 -0.058544 0.006734 18.05270 15.62131 8.49295 0.013880 -0.014407 -0.034307 17.02234 15.03024 7.17627 0.010305 -0.012107 -0.011014 19.53085 15.02777 4.49936 0.018917 0.057662 -0.038431 20.85430 16.03531 7.64302 -0.003907 0.079436 0.072790 19.55977 8.33626 5.18943 0.008733 -0.020748 -0.025403 20.39413 8.02324 7.46575 -0.019317 -0.031068 -0.027169 16.01050 5.77303 6.06897 0.009584 0.009297 0.001457 17.01702 7.26821 4.38141 0.011165 0.011944 0.017316 15.98961 8.29768 8.61028 -0.013020 0.003415 -0.012028 16.60502 5.92663 8.67801 0.003307 -0.009012 -0.002341 18.36219 8.67632 10.02785 -0.029078 -0.175141 -0.031696 18.98205 7.11949 10.00975 -0.068920 0.056519 -0.022547 19.04365 5.37165 4.34581 0.077200 0.027410 -0.078048 18.58764 4.39038 5.62202 -0.018126 0.026749 -0.021409 ----------------------------------------------------------------------------------- total drift: 0.039502 -0.043138 0.017567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4664650764 eV energy without entropy= -383.5165345525 energy(sigma->0) = -383.48315490 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.498 0.013 2.183 5 0.673 1.510 0.017 2.200 6 0.671 1.502 0.017 2.190 7 0.667 0.960 0.334 1.960 8 0.673 0.961 0.319 1.953 9 0.678 0.963 0.267 1.908 10 0.681 0.986 0.237 1.904 11 0.679 0.979 0.234 1.892 12 0.667 0.968 0.340 1.975 13 0.672 0.958 0.317 1.947 14 0.673 0.964 0.273 1.910 15 0.678 0.979 0.234 1.892 16 0.680 0.981 0.237 1.898 17 1.243 2.950 0.010 4.203 18 1.236 2.971 0.005 4.212 19 1.242 2.952 0.010 4.204 20 1.245 2.943 0.010 4.199 21 1.243 2.952 0.010 4.206 22 1.234 2.977 0.005 4.215 23 1.242 2.954 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.197 0.006 3.176 26 0.964 2.231 0.014 3.209 27 0.970 2.227 0.015 3.211 28 0.975 2.193 0.006 3.174 29 0.962 2.235 0.014 3.211 30 0.964 2.234 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.152 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 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 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 0.166 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 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.160 0.004 0.000 0.164 70 0.161 0.004 0.000 0.165 71 0.162 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 671.432 User time (sec): 599.593 System time (sec): 71.838 Elapsed time (sec): 673.802 Maximum memory used (kb): 1292964. Average memory used (kb): N/A Minor page faults: 345521 Major page faults: 0 Voluntary context switches: 11956