vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 13:58:28 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 0.222 0.525 0.339- 31 1.10 32 1.11 8 1.84 7 1.87 2 0.275 0.395 0.291- 36 1.09 34 1.10 35 1.10 7 1.85 3 0.145 0.454 0.240- 37 1.10 38 1.10 39 1.10 8 1.88 4 0.644 0.652 0.475- 52 1.11 53 1.16 13 1.81 12 1.93 5 0.554 0.582 0.505- 56 0.88 55 0.93 57 0.97 12 1.87 6 0.589 0.776 0.473- 60 1.08 58 1.08 59 1.09 13 1.78 7 0.275 0.487 0.298- 17 1.65 18 1.67 2 1.85 1 1.87 8 0.176 0.534 0.258- 20 1.67 19 1.68 1 1.84 3 1.88 9 0.364 0.538 0.375- 43 1.39 42 1.45 18 1.67 25 1.78 10 0.451 0.475 0.353- 45 1.31 44 1.42 27 1.73 25 1.81 11 0.380 0.418 0.499- 46 1.50 47 1.50 26 1.72 25 1.78 12 0.607 0.578 0.439- 22 1.64 21 1.65 5 1.87 4 1.93 13 0.636 0.734 0.426- 24 1.58 23 1.65 6 1.78 4 1.81 14 0.630 0.420 0.423- 64 1.46 63 1.51 22 1.65 28 1.74 15 0.564 0.324 0.355- 65 1.50 66 1.53 28 1.67 30 1.73 16 0.559 0.370 0.549- 67 1.46 68 1.51 29 1.70 28 1.79 17 0.289 0.520 0.200- 33 0.98 7 1.65 18 0.312 0.509 0.376- 9 1.67 7 1.67 19 0.201 0.561 0.164- 40 0.96 8 1.68 20 0.140 0.595 0.285- 41 0.96 8 1.67 21 0.594 0.587 0.333- 54 0.96 12 1.65 22 0.624 0.500 0.445- 12 1.64 14 1.65 23 0.633 0.715 0.319- 61 0.98 13 1.65 24 0.681 0.772 0.441- 62 1.01 13 1.58 25 0.398 0.469 0.409- 11 1.78 9 1.78 10 1.81 26 0.353 0.461 0.583- 49 1.01 48 1.02 11 1.72 27 0.456 0.562 0.346- 51 0.46 50 1.14 10 1.73 28 0.582 0.372 0.439- 15 1.67 14 1.74 16 1.79 29 0.595 0.387 0.634- 69 0.99 70 1.01 16 1.70 30 0.597 0.261 0.314- 71 1.02 72 1.03 15 1.73 31 0.211 0.497 0.398- 1 1.10 32 0.231 0.576 0.362- 1 1.11 33 0.264 0.542 0.169- 17 0.98 34 0.270 0.372 0.356- 2 1.10 35 0.307 0.377 0.264- 2 1.10 36 0.249 0.377 0.246- 2 1.09 37 0.118 0.460 0.190- 3 1.10 38 0.129 0.437 0.303- 3 1.10 39 0.168 0.415 0.217- 3 1.10 40 0.182 0.583 0.121- 19 0.96 41 0.112 0.582 0.312- 20 0.96 42 0.369 0.554 0.281- 9 1.45 43 0.368 0.592 0.433- 9 1.39 44 0.479 0.436 0.407- 10 1.42 45 0.452 0.447 0.274- 10 1.31 46 0.350 0.366 0.462- 11 1.50 47 0.423 0.387 0.534- 11 1.50 48 0.321 0.474 0.572- 26 1.02 49 0.372 0.488 0.626- 26 1.01 50 0.491 0.574 0.323- 27 1.14 51 0.462 0.563 0.374- 27 0.46 52 0.640 0.645 0.548- 4 1.11 53 0.678 0.626 0.458- 4 1.16 54 0.605 0.626 0.302- 21 0.96 55 0.556 0.584 0.567- 5 0.93 56 0.546 0.541 0.490- 5 0.88 57 0.535 0.620 0.489- 5 0.97 58 0.588 0.825 0.443- 6 1.08 59 0.590 0.782 0.546- 6 1.09 60 0.558 0.751 0.457- 6 1.08 61 0.638 0.754 0.281- 23 0.98 62 0.683 0.807 0.489- 24 1.01 63 0.640 0.418 0.324- 14 1.51 64 0.668 0.399 0.476- 14 1.46 65 0.522 0.292 0.386- 15 1.50 66 0.554 0.366 0.272- 15 1.53 67 0.522 0.417 0.556- 16 1.46 68 0.541 0.299 0.557- 16 1.51 69 0.600 0.434 0.650- 29 0.99 70 0.621 0.358 0.647- 29 1.01 71 0.622 0.271 0.270- 30 1.02 72 0.607 0.222 0.354- 30 1.03 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.221773120 0.525177680 0.338718300 0.274999380 0.394922560 0.290629630 0.144702980 0.454225510 0.240136340 0.644111070 0.651975450 0.475219150 0.554103390 0.582290200 0.504513420 0.588830170 0.775624740 0.473280920 0.274919300 0.487493560 0.297643410 0.175886940 0.534335330 0.258332950 0.364286100 0.538268420 0.374965890 0.451111380 0.475366600 0.352666290 0.380431320 0.417822550 0.499484420 0.607187180 0.577677350 0.438972350 0.635557740 0.733542990 0.425670230 0.629935640 0.419546120 0.422799390 0.564090480 0.324381060 0.354602270 0.558880990 0.369678400 0.548891060 0.289030540 0.520062290 0.200313580 0.312088650 0.509046930 0.375657810 0.200631360 0.560658700 0.163917470 0.140043690 0.594931700 0.285021450 0.593696090 0.587473240 0.333207130 0.624034490 0.499748760 0.444856820 0.632884310 0.715151390 0.318823520 0.680960760 0.771518400 0.441275450 0.398009560 0.469340860 0.409055390 0.353155810 0.460518300 0.583119180 0.456314090 0.561567370 0.345524860 0.581827510 0.372342270 0.438685760 0.594510430 0.386854640 0.634207200 0.597387330 0.260760660 0.314331230 0.210984060 0.496625030 0.397925650 0.230933480 0.575818500 0.362477450 0.264364260 0.541696660 0.168610830 0.270056350 0.372229750 0.356456610 0.306912030 0.376667160 0.264304140 0.248733310 0.377343040 0.246100720 0.118152370 0.459851940 0.189877900 0.129410950 0.436539310 0.302753460 0.167512710 0.414584140 0.216950520 0.182496980 0.583220220 0.120673400 0.112331680 0.582290220 0.312340480 0.368721390 0.554364960 0.280971130 0.367759360 0.592373610 0.432744060 0.479228240 0.435594720 0.407055070 0.451568860 0.447040720 0.274277760 0.349582320 0.366272750 0.461550330 0.422882150 0.387368260 0.533715070 0.320976970 0.473849490 0.571688240 0.371564940 0.487548820 0.626292350 0.491432210 0.574163770 0.322911850 0.461719910 0.562664390 0.374485290 0.639915740 0.645461860 0.548321200 0.677705050 0.625712120 0.458325040 0.604765950 0.625931330 0.301788480 0.555689480 0.584115010 0.566523620 0.546068340 0.541281700 0.489822170 0.535319820 0.620152240 0.488822550 0.588176410 0.824870010 0.443041680 0.589848690 0.781921910 0.545723110 0.557851670 0.750541010 0.457124940 0.638031770 0.754199760 0.281033710 0.683473920 0.807207540 0.488623780 0.639704440 0.417945570 0.324325170 0.668258490 0.398795550 0.475699490 0.521896910 0.291695580 0.385505490 0.554491070 0.366310020 0.271852980 0.522028250 0.416976190 0.556277810 0.541407780 0.299147640 0.557411910 0.599725650 0.434340910 0.650168470 0.621360900 0.357796220 0.646879650 0.622263630 0.270906910 0.269525200 0.606987590 0.221582390 0.354326480 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) 0.22177312 0.52517768 0.33871830 0.27499938 0.39492256 0.29062963 0.14470298 0.45422551 0.24013634 0.64411107 0.65197545 0.47521915 0.55410339 0.58229020 0.50451342 0.58883017 0.77562474 0.47328092 0.27491930 0.48749356 0.29764341 0.17588694 0.53433533 0.25833295 0.36428610 0.53826842 0.37496589 0.45111138 0.47536660 0.35266629 0.38043132 0.41782255 0.49948442 0.60718718 0.57767735 0.43897235 0.63555774 0.73354299 0.42567023 0.62993564 0.41954612 0.42279939 0.56409048 0.32438106 0.35460227 0.55888099 0.36967840 0.54889106 0.28903054 0.52006229 0.20031358 0.31208865 0.50904693 0.37565781 0.20063136 0.56065870 0.16391747 0.14004369 0.59493170 0.28502145 0.59369609 0.58747324 0.33320713 0.62403449 0.49974876 0.44485682 0.63288431 0.71515139 0.31882352 0.68096076 0.77151840 0.44127545 0.39800956 0.46934086 0.40905539 0.35315581 0.46051830 0.58311918 0.45631409 0.56156737 0.34552486 0.58182751 0.37234227 0.43868576 0.59451043 0.38685464 0.63420720 0.59738733 0.26076066 0.31433123 0.21098406 0.49662503 0.39792565 0.23093348 0.57581850 0.36247745 0.26436426 0.54169666 0.16861083 0.27005635 0.37222975 0.35645661 0.30691203 0.37666716 0.26430414 0.24873331 0.37734304 0.24610072 0.11815237 0.45985194 0.18987790 0.12941095 0.43653931 0.30275346 0.16751271 0.41458414 0.21695052 0.18249698 0.58322022 0.12067340 0.11233168 0.58229022 0.31234048 0.36872139 0.55436496 0.28097113 0.36775936 0.59237361 0.43274406 0.47922824 0.43559472 0.40705507 0.45156886 0.44704072 0.27427776 0.34958232 0.36627275 0.46155033 0.42288215 0.38736826 0.53371507 0.32097697 0.47384949 0.57168824 0.37156494 0.48754882 0.62629235 0.49143221 0.57416377 0.32291185 0.46171991 0.56266439 0.37448529 0.63991574 0.64546186 0.54832120 0.67770505 0.62571212 0.45832504 0.60476595 0.62593133 0.30178848 0.55568948 0.58411501 0.56652362 0.54606834 0.54128170 0.48982217 0.53531982 0.62015224 0.48882255 0.58817641 0.82487001 0.44304168 0.58984869 0.78192191 0.54572311 0.55785167 0.75054101 0.45712494 0.63803177 0.75419976 0.28103371 0.68347392 0.80720754 0.48862378 0.63970444 0.41794557 0.32432517 0.66825849 0.39879555 0.47569949 0.52189691 0.29169558 0.38550549 0.55449107 0.36631002 0.27185298 0.52202825 0.41697619 0.55627781 0.54140778 0.29914764 0.55741191 0.59972565 0.43434091 0.65016847 0.62136090 0.35779622 0.64687965 0.62226363 0.27090691 0.26952520 0.60698759 0.22158239 0.35432648 position of ions in cartesian coordinates (Angst): 6.65319360 10.50355360 5.08077450 8.24998140 7.89845120 4.35944445 4.34108940 9.08451020 3.60204510 19.32333210 13.03950900 7.12828725 16.62310170 11.64580400 7.56770130 17.66490510 15.51249480 7.09921380 8.24757900 9.74987120 4.46465115 5.27660820 10.68670660 3.87499425 10.92858300 10.76536840 5.62448835 13.53334140 9.50733200 5.28999435 11.41293960 8.35645100 7.49226630 18.21561540 11.55354700 6.58458525 19.06673220 14.67085980 6.38505345 18.89806920 8.39092240 6.34199085 16.92271440 6.48762120 5.31903405 16.76642970 7.39356800 8.23336590 8.67091620 10.40124580 3.00470370 9.36265950 10.18093860 5.63486715 6.01894080 11.21317400 2.45876205 4.20131070 11.89863400 4.27532175 17.81088270 11.74946480 4.99810695 18.72103470 9.99497520 6.67285230 18.98652930 14.30302780 4.78235280 20.42882280 15.43036800 6.61913175 11.94028680 9.38681720 6.13583085 10.59467430 9.21036600 8.74678770 13.68942270 11.23134740 5.18287290 17.45482530 7.44684540 6.58028640 17.83531290 7.73709280 9.51310800 17.92161990 5.21521320 4.71496845 6.32952180 9.93250060 5.96888475 6.92800440 11.51637000 5.43716175 7.93092780 10.83393320 2.52916245 8.10169050 7.44459500 5.34684915 9.20736090 7.53334320 3.96456210 7.46199930 7.54686080 3.69151080 3.54457110 9.19703880 2.84816850 3.88232850 8.73078620 4.54130190 5.02538130 8.29168280 3.25425780 5.47490940 11.66440440 1.81010100 3.36995040 11.64580440 4.68510720 11.06164170 11.08729920 4.21456695 11.03278080 11.84747220 6.49116090 14.37684720 8.71189440 6.10582605 13.54706580 8.94081440 4.11416640 10.48746960 7.32545500 6.92325495 12.68646450 7.74736520 8.00572605 9.62930910 9.47698980 8.57532360 11.14694820 9.75097640 9.39438525 14.74296630 11.48327540 4.84367775 13.85159730 11.25328780 5.61727935 19.19747220 12.90923720 8.22481800 20.33115150 12.51424240 6.87487560 18.14297850 12.51862660 4.52682720 16.67068440 11.68230020 8.49785430 16.38205020 10.82563400 7.34733255 16.05959460 12.40304480 7.33233825 17.64529230 16.49740020 6.64562520 17.69546070 15.63843820 8.18584665 16.73555010 15.01082020 6.85687410 19.14095310 15.08399520 4.21550565 20.50421760 16.14415080 7.32935670 19.19113320 8.35891140 4.86487755 20.04775470 7.97591100 7.13549235 15.65690730 5.83391160 5.78258235 16.63473210 7.32620040 4.07779470 15.66084750 8.33952380 8.34416715 16.24223340 5.98295280 8.36117865 17.99176950 8.68681820 9.75252705 18.64082700 7.15592440 9.70319475 18.66790890 5.41813820 4.04287800 18.20962770 4.43164780 5.31489720 -------------------------------------------------------------------------------------------------------- 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 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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 2392 Maximum index for augmentation-charges 1429 (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) : 0.1523581E+04 (-0.4450520E+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 = 15452.38158108 -Hartree energ DENC = -20870.31476487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.57771664 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04588464 eigenvalues EBANDS = -1130.95887030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1523.58149937 eV energy without entropy = 1523.53561473 energy(sigma->0) = 1523.56620449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1253508E+04 (-0.1179933E+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 = 15452.38158108 -Hartree energ DENC = -20870.31476487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.57771664 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00678211 eigenvalues EBANDS = -2384.42743131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 270.07383583 eV energy without entropy = 270.06705372 energy(sigma->0) = 270.07157513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6058118E+03 (-0.6012112E+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 = 15452.38158108 -Hartree energ DENC = -20870.31476487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.57771664 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01931109 eigenvalues EBANDS = -2990.25179023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -335.73799411 eV energy without entropy = -335.75730520 energy(sigma->0) = -335.74443114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7014118E+02 (-0.6985861E+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 = 15452.38158108 -Hartree energ DENC = -20870.31476487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.57771664 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03215338 eigenvalues EBANDS = -3060.40581060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.87917220 eV energy without entropy = -405.91132557 energy(sigma->0) = -405.88988999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1545675E+01 (-0.1543204E+01) number of electron 184.0000013 magnetization augmentation part 8.6058381 magnetization Broyden mixing: rms(total) = 0.47254E+01 rms(broyden)= 0.47221E+01 rms(prec ) = 0.48940E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -20870.31476487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.57771664 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03300923 eigenvalues EBANDS = -3061.95234101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.42484675 eV energy without entropy = -407.45785598 energy(sigma->0) = -407.43584983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5543912E+02 (-0.1679313E+02) number of electron 184.0000005 magnetization augmentation part 6.6096526 magnetization Broyden mixing: rms(total) = 0.22989E+01 rms(broyden)= 0.22979E+01 rms(prec ) = 0.23377E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1562 1.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21326.88309073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.46060327 PAW double counting = 10403.99231011 -10259.03701337 entropy T*S EENTRO = 0.02401663 eigenvalues EBANDS = -2571.16584201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.98572942 eV energy without entropy = -352.00974605 energy(sigma->0) = -351.99373496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4111155E+01 (-0.1679130E+01) number of electron 184.0000005 magnetization augmentation part 6.2750461 magnetization Broyden mixing: rms(total) = 0.10964E+01 rms(broyden)= 0.10960E+01 rms(prec ) = 0.11219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2288 1.2288 1.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21480.53578902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.23777256 PAW double counting = 15907.16806028 -15763.20933652 entropy T*S EENTRO = 0.02553482 eigenvalues EBANDS = -2421.18410283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -347.87457402 eV energy without entropy = -347.90010884 energy(sigma->0) = -347.88308563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1467611E+01 (-0.2264687E+00) number of electron 184.0000006 magnetization augmentation part 6.3614177 magnetization Broyden mixing: rms(total) = 0.50663E+00 rms(broyden)= 0.50655E+00 rms(prec ) = 0.52686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4499 2.1880 1.0808 1.0808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21549.92826100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94710629 PAW double counting = 17985.37804961 -17841.71422580 entropy T*S EENTRO = 0.02540131 eigenvalues EBANDS = -2353.73832006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -346.40696297 eV energy without entropy = -346.43236428 energy(sigma->0) = -346.41543008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6693167E+00 (-0.1740205E+00) number of electron 184.0000005 magnetization augmentation part 6.3355025 magnetization Broyden mixing: rms(total) = 0.12123E+00 rms(broyden)= 0.12111E+00 rms(prec ) = 0.14055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 2.2796 1.0376 1.0376 0.9636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21640.84720168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.40690724 PAW double counting = 19841.81733776 -19698.54558570 entropy T*S EENTRO = 0.01160996 eigenvalues EBANDS = -2266.20400052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.73764627 eV energy without entropy = -345.74925623 energy(sigma->0) = -345.74151626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7732503E-01 (-0.1495623E-01) number of electron 184.0000005 magnetization augmentation part 6.3270897 magnetization Broyden mixing: rms(total) = 0.90882E-01 rms(broyden)= 0.90860E-01 rms(prec ) = 0.10715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 2.1909 1.3874 1.0616 1.0616 0.8677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21663.86287972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.09672666 PAW double counting = 20004.19252304 -19860.89863347 entropy T*S EENTRO = 0.01165035 eigenvalues EBANDS = -2243.82299478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.66032124 eV energy without entropy = -345.67197159 energy(sigma->0) = -345.66420469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4082294E-01 (-0.7995453E-02) number of electron 184.0000006 magnetization augmentation part 6.3259851 magnetization Broyden mixing: rms(total) = 0.50321E-01 rms(broyden)= 0.50304E-01 rms(prec ) = 0.67098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 2.1408 2.1408 1.0673 1.0673 0.8896 0.8896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21682.55845703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.39083485 PAW double counting = 19996.94493947 -19853.57212348 entropy T*S EENTRO = 0.01258626 eigenvalues EBANDS = -2225.46056506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.61949831 eV energy without entropy = -345.63208457 energy(sigma->0) = -345.62369373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2676037E-01 (-0.1296048E-02) number of electron 184.0000005 magnetization augmentation part 6.3237890 magnetization Broyden mixing: rms(total) = 0.30076E-01 rms(broyden)= 0.30071E-01 rms(prec ) = 0.45304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.5810 2.5810 1.1026 1.1026 0.9197 0.9985 0.9985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21702.21621827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.73367606 PAW double counting = 19994.18615176 -19850.76365125 entropy T*S EENTRO = 0.01201082 eigenvalues EBANDS = -2206.16799374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.59273794 eV energy without entropy = -345.60474876 energy(sigma->0) = -345.59674155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1370945E-01 (-0.2035097E-02) number of electron 184.0000005 magnetization augmentation part 6.3202936 magnetization Broyden mixing: rms(total) = 0.17561E-01 rms(broyden)= 0.17556E-01 rms(prec ) = 0.27820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 2.8197 2.5879 1.2576 1.2576 1.0374 1.0374 0.9359 0.9359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21725.67742357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.09197680 PAW double counting = 19990.04466176 -19846.58007520 entropy T*S EENTRO = 0.01166899 eigenvalues EBANDS = -2183.09312396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.57902849 eV energy without entropy = -345.59069748 energy(sigma->0) = -345.58291815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9716673E-02 (-0.1295484E-02) number of electron 184.0000005 magnetization augmentation part 6.3190498 magnetization Broyden mixing: rms(total) = 0.12531E-01 rms(broyden)= 0.12522E-01 rms(prec ) = 0.18675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 3.3455 2.5464 1.8740 1.0592 1.0592 1.1322 1.1322 0.9123 0.9123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21739.96963978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.21110172 PAW double counting = 19965.18611250 -19821.70879472 entropy T*S EENTRO = 0.01161255 eigenvalues EBANDS = -2168.94242412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.58874516 eV energy without entropy = -345.60035771 energy(sigma->0) = -345.59261601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1120763E-01 (-0.4142923E-03) number of electron 184.0000005 magnetization augmentation part 6.3188955 magnetization Broyden mixing: rms(total) = 0.77402E-02 rms(broyden)= 0.77372E-02 rms(prec ) = 0.11067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6484 4.4994 2.4920 2.1726 1.2070 1.2070 1.0770 1.0770 0.9320 0.9320 0.8882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21751.54695532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.29066407 PAW double counting = 19949.07206426 -19805.58500488 entropy T*S EENTRO = 0.01160288 eigenvalues EBANDS = -2157.46561049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.59995279 eV energy without entropy = -345.61155568 energy(sigma->0) = -345.60382042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6698248E-02 (-0.1835434E-03) number of electron 184.0000005 magnetization augmentation part 6.3185557 magnetization Broyden mixing: rms(total) = 0.53901E-02 rms(broyden)= 0.53884E-02 rms(prec ) = 0.73793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6922 5.2620 2.4388 2.3647 1.2790 1.2790 1.0339 1.0339 1.1652 0.9601 0.9601 0.8378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21757.56243197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.33318572 PAW double counting = 19946.53959725 -19803.04838469 entropy T*S EENTRO = 0.01160144 eigenvalues EBANDS = -2151.50350548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.60665104 eV energy without entropy = -345.61825248 energy(sigma->0) = -345.61051819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8823274E-02 (-0.8026392E-04) number of electron 184.0000005 magnetization augmentation part 6.3181804 magnetization Broyden mixing: rms(total) = 0.34248E-02 rms(broyden)= 0.34230E-02 rms(prec ) = 0.48180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7463 5.9737 2.6466 2.4128 1.4439 1.4439 1.2457 1.0145 1.0145 0.9330 0.9330 0.9468 0.9468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21760.33275451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.33753088 PAW double counting = 19951.51736538 -19808.02591226 entropy T*S EENTRO = 0.01160102 eigenvalues EBANDS = -2148.74659151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.61547432 eV energy without entropy = -345.62707534 energy(sigma->0) = -345.61934132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7653618E-02 (-0.3334798E-04) number of electron 184.0000005 magnetization augmentation part 6.3180683 magnetization Broyden mixing: rms(total) = 0.21936E-02 rms(broyden)= 0.21932E-02 rms(prec ) = 0.30949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8224 6.7314 3.0109 2.4613 2.0538 1.1643 1.1643 1.0382 1.0382 1.1478 1.1478 0.9040 0.9147 0.9147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21762.02193959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.33323118 PAW double counting = 19956.48818100 -19812.99687502 entropy T*S EENTRO = 0.01160022 eigenvalues EBANDS = -2147.06061241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.62312794 eV energy without entropy = -345.63472815 energy(sigma->0) = -345.62699467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6077159E-02 (-0.4042501E-04) number of electron 184.0000005 magnetization augmentation part 6.3181035 magnetization Broyden mixing: rms(total) = 0.11904E-02 rms(broyden)= 0.11899E-02 rms(prec ) = 0.17194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8724 7.4695 3.5564 2.3082 2.3082 1.0200 1.0200 1.2111 1.2111 1.1844 1.1844 0.9263 0.9263 0.9438 0.9438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21762.91411183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.32467334 PAW double counting = 19960.42429578 -19816.93259764 entropy T*S EENTRO = 0.01160003 eigenvalues EBANDS = -2146.16635145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.62920509 eV energy without entropy = -345.64080512 energy(sigma->0) = -345.63307177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2511032E-02 (-0.1106389E-04) number of electron 184.0000005 magnetization augmentation part 6.3181514 magnetization Broyden mixing: rms(total) = 0.10126E-02 rms(broyden)= 0.10123E-02 rms(prec ) = 0.12965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8998 7.6678 3.9719 2.3743 2.3743 1.2275 1.2275 1.3718 1.3718 1.0210 1.0210 1.0643 1.0643 0.9250 0.9075 0.9075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21763.14690342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.31813126 PAW double counting = 19961.14007613 -19817.64828809 entropy T*S EENTRO = 0.01160008 eigenvalues EBANDS = -2145.92961876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.63171613 eV energy without entropy = -345.64331620 energy(sigma->0) = -345.63558282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1529673E-02 (-0.8005481E-05) number of electron 184.0000005 magnetization augmentation part 6.3180714 magnetization Broyden mixing: rms(total) = 0.61751E-03 rms(broyden)= 0.61711E-03 rms(prec ) = 0.79080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9463 8.0134 4.6460 2.5486 2.5486 1.6447 1.1293 1.1293 1.2937 1.2937 1.0335 1.0335 0.9991 0.9991 0.9530 0.9377 0.9377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21763.24606847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.31560145 PAW double counting = 19961.06190542 -19817.57029521 entropy T*S EENTRO = 0.01160004 eigenvalues EBANDS = -2145.82927570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.63324580 eV energy without entropy = -345.64484584 energy(sigma->0) = -345.63711248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7239442E-03 (-0.2676675E-05) number of electron 184.0000005 magnetization augmentation part 6.3180246 magnetization Broyden mixing: rms(total) = 0.38640E-03 rms(broyden)= 0.38628E-03 rms(prec ) = 0.49270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9777 8.3615 5.1298 2.6370 2.6370 2.0157 1.1712 1.1712 1.2802 1.2802 1.0201 1.0201 1.1402 1.0083 1.0083 0.9125 0.9136 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21763.26887052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.31415060 PAW double counting = 19960.43704486 -19816.94551016 entropy T*S EENTRO = 0.01160000 eigenvalues EBANDS = -2145.80567119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.63396974 eV energy without entropy = -345.64556974 energy(sigma->0) = -345.63783641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2800945E-03 (-0.1049117E-05) number of electron 184.0000005 magnetization augmentation part 6.3180321 magnetization Broyden mixing: rms(total) = 0.22681E-03 rms(broyden)= 0.22661E-03 rms(prec ) = 0.30549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0009 8.3720 5.5447 2.7659 2.7659 1.9115 1.9115 1.1500 1.1500 1.2762 1.2762 1.0273 1.0273 1.0231 1.0231 1.0475 0.8982 0.9228 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21763.30795150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.31435479 PAW double counting = 19960.13503740 -19816.64348093 entropy T*S EENTRO = 0.01159998 eigenvalues EBANDS = -2145.76709625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.63424984 eV energy without entropy = -345.64584982 energy(sigma->0) = -345.63811650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1809833E-03 (-0.5993000E-06) number of electron 184.0000005 magnetization augmentation part 6.3180408 magnetization Broyden mixing: rms(total) = 0.14563E-03 rms(broyden)= 0.14556E-03 rms(prec ) = 0.19055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0243 8.6410 5.7797 3.4063 2.3624 2.3624 2.1421 1.1680 1.1680 1.2761 1.2761 1.0204 1.0204 1.0594 1.0594 0.9877 0.9877 0.9127 0.9127 0.9194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21763.31281352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.31421622 PAW double counting = 19959.85943595 -19816.36792136 entropy T*S EENTRO = 0.01160001 eigenvalues EBANDS = -2145.76223479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.63443082 eV energy without entropy = -345.64603083 energy(sigma->0) = -345.63829749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7159890E-04 (-0.3455947E-06) number of electron 184.0000005 magnetization augmentation part 6.3180535 magnetization Broyden mixing: rms(total) = 0.11907E-03 rms(broyden)= 0.11900E-03 rms(prec ) = 0.14253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9915 8.5965 5.9724 3.4908 2.4671 2.4671 1.8705 1.1423 1.1423 1.1818 1.1818 1.2512 1.2512 1.0315 1.0315 1.0691 0.9756 0.9756 0.9268 0.9268 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21763.33271076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.31447159 PAW double counting = 19959.87117541 -19816.37965684 entropy T*S EENTRO = 0.01160004 eigenvalues EBANDS = -2145.74266854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.63450242 eV energy without entropy = -345.64610246 energy(sigma->0) = -345.63836910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2630855E-04 (-0.1329206E-06) number of electron 184.0000005 magnetization augmentation part 6.3180458 magnetization Broyden mixing: rms(total) = 0.73211E-04 rms(broyden)= 0.73183E-04 rms(prec ) = 0.92204E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0388 8.7132 6.3361 4.0407 2.5025 2.5025 1.9299 1.6692 1.1716 1.1716 1.2885 1.2885 1.3284 1.0188 1.0188 1.1200 1.1200 0.9483 0.9483 0.9110 0.9110 0.8757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21763.33646779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.31457229 PAW double counting = 19959.95650665 -19816.46502856 entropy T*S EENTRO = 0.01160005 eigenvalues EBANDS = -2145.73899804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.63452873 eV energy without entropy = -345.64612878 energy(sigma->0) = -345.63839541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2507521E-04 (-0.1342852E-06) number of electron 184.0000005 magnetization augmentation part 6.3180353 magnetization Broyden mixing: rms(total) = 0.93897E-04 rms(broyden)= 0.93851E-04 rms(prec ) = 0.10133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0319 8.6967 6.6711 4.2803 2.5809 2.5809 2.0269 2.0269 1.0933 1.0933 1.1574 1.1574 1.2629 1.2629 1.0280 1.0280 1.0653 1.0128 1.0128 0.9074 0.9074 0.9251 0.9251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21763.34466105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.31461096 PAW double counting = 19959.96416178 -19816.47266740 entropy T*S EENTRO = 0.01160004 eigenvalues EBANDS = -2145.73088482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.63455380 eV energy without entropy = -345.64615385 energy(sigma->0) = -345.63842049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6237538E-05 (-0.3789870E-07) number of electron 184.0000005 magnetization augmentation part 6.3180353 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15452.38158108 -Hartree energ DENC = -21763.34640537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.31456998 PAW double counting = 19959.96585325 -19816.47435736 entropy T*S EENTRO = 0.01160004 eigenvalues EBANDS = -2145.72910726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.63456004 eV energy without entropy = -345.64616008 energy(sigma->0) = -345.63842672 -------------------------------------------------------------------------------------------------------- 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 -57.3561 2 -57.1915 3 -57.8031 4 -57.4898 5 -57.0001 6 -58.0797 7 -92.7409 8 -93.3194 9 -92.4860 10 -92.6030 11 -92.6158 12 -93.2302 13 -93.2779 14 -93.4167 15 -92.7505 16 -93.1559 17 -79.1534 18 -79.0101 19 -80.2388 20 -80.0751 21 -79.5289 22 -80.0281 23 -80.6425 24 -80.5004 25 -71.3829 26 -72.1657 27 -74.5021 28 -72.2782 29 -72.8122 30 -72.3130 31 -41.5318 32 -41.4012 33 -43.2208 34 -41.0429 35 -41.0002 36 -41.1555 37 -41.5840 38 -41.6287 39 -41.5471 40 -44.7059 41 -44.6368 42 -39.2864 43 -40.1638 44 -40.2260 45 -40.8226 46 -39.5386 47 -39.6456 48 -42.9006 49 -43.0303 50 -42.4389 51 -74.9550 52 -41.5875 53 -41.1822 54 -43.8350 55 -43.2490 56 -44.4617 57 -42.6538 58 -42.1985 59 -42.1297 60 -42.1065 61 -44.8876 62 -44.5523 63 -39.9375 64 -40.4203 65 -39.6545 66 -39.5304 67 -40.2372 68 -39.9093 69 -43.7718 70 -43.5637 71 -42.9435 72 -42.9394 E-fermi : -4.7374 XC(G=0): -1.0154 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3549 2.00000 2 -25.1850 2.00000 3 -24.8499 2.00000 4 -24.7110 2.00000 5 -24.3359 2.00000 6 -24.3190 2.00000 7 -23.7586 2.00000 8 -23.6792 2.00000 9 -22.9800 2.00000 10 -21.1061 2.00000 11 -20.5118 2.00000 12 -20.2684 2.00000 13 -19.9404 2.00000 14 -18.8701 2.00000 15 -17.9010 2.00000 16 -17.5567 2.00000 17 -17.0700 2.00000 18 -16.5211 2.00000 19 -16.4330 2.00000 20 -16.1271 2.00000 21 -14.0071 2.00000 22 -13.6033 2.00000 23 -13.3947 2.00000 24 -13.1176 2.00000 25 -12.8524 2.00000 26 -12.7204 2.00000 27 -12.6983 2.00000 28 -12.4378 2.00000 29 -12.3479 2.00000 30 -12.0974 2.00000 31 -11.9602 2.00000 32 -11.8957 2.00000 33 -11.6482 2.00000 34 -11.4334 2.00000 35 -11.3302 2.00000 36 -10.9221 2.00000 37 -10.8642 2.00000 38 -10.7162 2.00000 39 -10.4632 2.00000 40 -10.2708 2.00000 41 -10.2606 2.00000 42 -10.0861 2.00000 43 -9.9869 2.00000 44 -9.9103 2.00000 45 -9.7452 2.00000 46 -9.6889 2.00000 47 -9.6212 2.00000 48 -9.6020 2.00000 49 -9.4256 2.00000 50 -9.3869 2.00000 51 -9.2589 2.00000 52 -9.2035 2.00000 53 -9.1241 2.00000 54 -9.0294 2.00000 55 -8.9150 2.00000 56 -8.8883 2.00000 57 -8.8382 2.00000 58 -8.7042 2.00000 59 -8.6458 2.00000 60 -8.5457 2.00000 61 -8.4040 2.00000 62 -8.3965 2.00000 63 -8.3318 2.00000 64 -8.2123 2.00000 65 -8.0532 2.00000 66 -7.9356 2.00000 67 -7.9042 2.00000 68 -7.8691 2.00000 69 -7.7555 2.00000 70 -7.7199 2.00000 71 -7.5930 2.00000 72 -7.5322 2.00000 73 -7.3799 2.00000 74 -7.3352 2.00000 75 -7.1997 2.00000 76 -7.0257 2.00000 77 -6.9692 2.00000 78 -6.9341 2.00000 79 -6.8153 2.00000 80 -6.7917 2.00000 81 -6.6550 2.00000 82 -6.5894 2.00000 83 -6.4955 2.00000 84 -6.4409 2.00000 85 -6.2330 2.00000 86 -6.0652 2.00000 87 -5.9109 2.00000 88 -5.6984 2.00000 89 -5.6509 2.00000 90 -5.4840 2.00000 91 -5.4508 2.00001 92 -4.9058 1.99999 93 -0.9847 -0.00000 94 -0.6226 -0.00000 95 -0.6144 -0.00000 96 -0.3671 -0.00000 97 -0.2592 -0.00000 98 -0.1738 -0.00000 99 -0.1183 -0.00000 100 0.0986 -0.00000 101 0.1412 -0.00000 102 0.1692 -0.00000 103 0.2509 -0.00000 104 0.3305 -0.00000 105 0.3799 -0.00000 106 0.3986 -0.00000 107 0.4261 -0.00000 108 0.4709 -0.00000 109 0.5334 -0.00000 110 0.6052 0.00000 111 0.6285 0.00000 112 0.6569 0.00000 113 0.6979 0.00000 114 0.7148 0.00000 115 0.7674 0.00000 116 0.7762 0.00000 117 0.8157 0.00000 118 0.8671 0.00000 119 0.8813 0.00000 120 0.9050 0.00000 121 0.9075 0.00000 122 0.9391 0.00000 123 0.9647 0.00000 124 0.9864 0.00000 125 1.0079 0.00000 126 1.0549 0.00000 127 1.0814 0.00000 128 1.1083 0.00000 129 1.1581 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 10.167 13.519 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.519 17.976 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.304 0.002 -0.003 8.421 -0.003 0.005 0.003 0.004 0.002 -4.301 0.001 -0.003 8.417 -0.001 -0.001 -0.001 -0.003 0.001 -4.297 0.005 -0.001 8.409 -0.004 -0.005 8.421 -0.003 0.005 -18.611 0.005 -0.010 -0.010 -0.013 -0.003 8.417 -0.001 0.005 -18.603 0.002 0.003 0.004 0.005 -0.001 8.409 -0.010 0.002 -18.587 total augmentation occupancy for first ion, spin component: 1 7.357 -3.133 0.086 0.177 -0.022 0.013 0.028 -0.003 -3.133 1.362 -0.067 -0.145 0.026 -0.007 -0.016 0.002 0.086 -0.067 1.589 -0.003 -0.010 0.138 -0.004 0.005 0.177 -0.145 -0.003 1.596 0.011 -0.004 0.133 -0.000 -0.022 0.026 -0.010 0.011 1.630 0.005 -0.000 0.126 0.013 -0.007 0.138 -0.004 0.005 0.012 -0.001 0.001 0.028 -0.016 -0.004 0.133 -0.000 -0.001 0.011 -0.000 -0.003 0.002 0.005 -0.000 0.126 0.001 -0.000 0.010 ------------------------ 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 4649.05379 4762.49839 6040.81705 645.64194 -482.83953 1200.75821 Hartree 6677.46382 6865.48797 8220.39464 585.24254 -426.44914 1111.66228 E(xc) -729.31781 -729.84164 -730.19271 0.16220 -0.68911 -0.28533 Local -13313.26123-13614.66513-16150.56139 -1227.77120 890.47536 -2274.15909 n-local -76.29248 -69.59098 -65.99578 -2.11637 5.77752 1.12493 augment 11.87565 10.74670 10.00345 -0.19082 1.24342 -0.63133 Kinetic 2779.44080 2771.90495 2765.15187 3.89574 24.35093 3.21532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 11.7252916 9.3030039 102.3798797 4.8640367 11.8694376 41.6849770 in kB 2.0873329 1.6561180 18.2256358 0.8658944 2.1129938 7.4207472 external PRESSURE = 7.3230289 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 ----------------------------------------------------------------------------------------------- 0.111E+03 -.317E+02 -.106E+03 -.110E+03 0.305E+02 0.103E+03 -.103E+01 0.133E+01 0.325E+01 0.468E-04 -.138E-04 0.104E-03 0.635E+02 0.187E+03 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4.68511 -0.368607 -0.115476 0.179014 11.06164 11.08730 4.21457 0.521820 0.323300 -0.532611 11.03278 11.84747 6.49116 0.099257 1.650331 1.316248 14.37685 8.71189 6.10583 1.390522 -0.421222 1.006343 13.54707 8.94081 4.11417 -0.001484 -1.962279 -4.481151 10.48747 7.32546 6.92325 0.006492 0.033768 0.240655 12.68646 7.74737 8.00573 -0.216964 -0.012922 0.107858 9.62931 9.47699 8.57532 0.104102 0.317153 0.354600 11.14695 9.75098 9.39439 -0.268972 0.407254 0.269784 14.74297 11.48328 4.84368 -2.849723 -0.465181 -0.945712 13.85160 11.25329 5.61728 78.108200 13.976315 220.144851 19.19747 12.90924 8.22482 0.254278 0.557629 -0.153627 20.33115 12.51424 6.87488 -0.850692 1.333504 0.352492 18.14298 12.51863 4.52683 0.285085 0.633932 -0.180109 16.67068 11.68230 8.49785 1.094403 0.227026 8.691044 16.38205 10.82563 7.34733 -4.993719 -11.915360 -3.361805 16.05959 12.40304 7.33234 -3.442412 4.039994 -2.087882 17.64529 16.49740 6.64563 -0.335508 0.686652 -0.110396 17.69546 15.63844 8.18585 0.168171 -0.026854 0.138767 16.73555 15.01082 6.85687 -0.507894 -0.181979 -0.142557 19.14095 15.08400 4.21551 -0.053159 -0.321753 -0.152942 20.50422 16.14415 7.32936 -0.081620 -1.258070 -1.343260 19.19113 8.35891 4.86488 0.072582 -0.302547 0.196093 20.04775 7.97591 7.13549 0.375522 -0.350934 0.352396 15.65691 5.83391 5.78258 0.075043 0.049457 0.044092 16.63473 7.32620 4.07779 0.158329 -0.212098 0.440490 15.66085 8.33952 8.34417 -0.315522 0.441773 0.066855 16.24223 5.98295 8.36118 0.143994 0.276214 0.086098 17.99177 8.68682 9.75253 0.282163 1.090050 0.417440 18.64083 7.15592 9.70319 0.202026 -0.088948 0.097103 18.66791 5.41814 4.04288 -0.237653 0.007860 0.157077 18.20963 4.43165 5.31490 -0.172762 0.296403 -0.197349 ----------------------------------------------------------------------------------- total drift: -0.001002 0.025436 -0.016158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -345.6345600413 eV energy without entropy= -345.6461600802 energy(sigma->0) = -345.63842672 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.673 1.502 0.013 2.188 2 0.674 1.515 0.017 2.206 3 0.671 1.501 0.017 2.189 4 0.675 1.466 0.012 2.154 5 0.725 1.781 0.031 2.537 6 0.678 1.552 0.018 2.248 7 0.669 0.962 0.331 1.962 8 0.673 0.961 0.318 1.951 9 0.690 0.981 0.264 1.935 10 0.708 1.055 0.243 2.007 11 0.676 0.965 0.227 1.867 12 0.665 0.951 0.334 1.950 13 0.686 1.059 0.402 2.148 14 0.675 0.966 0.274 1.915 15 0.680 1.004 0.262 1.946 16 0.682 0.984 0.234 1.900 17 1.244 2.949 0.010 4.203 18 1.238 2.956 0.005 4.199 19 1.241 2.957 0.010 4.208 20 1.245 2.949 0.011 4.204 21 1.240 2.969 0.010 4.220 22 1.230 2.985 0.004 4.219 23 1.248 2.951 0.011 4.209 24 1.246 2.964 0.010 4.220 25 0.971 2.155 0.005 3.131 26 0.957 2.248 0.013 3.219 27 1.098 2.572 0.033 3.703 28 0.977 2.213 0.006 3.197 29 0.965 2.260 0.015 3.239 30 0.966 2.221 0.014 3.201 31 0.159 0.002 0.000 0.161 32 0.157 0.002 0.000 0.160 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.165 35 0.161 0.002 0.000 0.163 36 0.164 0.002 0.000 0.166 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.158 0.006 0.000 0.164 41 0.158 0.006 0.000 0.164 42 0.156 0.001 0.000 0.157 43 0.165 0.001 0.000 0.166 44 0.161 0.001 0.000 0.162 45 0.179 0.001 0.000 0.180 46 0.151 0.001 0.000 0.152 47 0.150 0.001 0.000 0.151 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.167 50 0.135 0.002 0.000 0.138 51 0.504 0.036 0.003 0.542 52 0.158 0.002 0.000 0.160 53 0.148 0.002 0.000 0.150 54 0.154 0.006 0.000 0.161 55 0.205 0.004 0.000 0.210 56 0.223 0.005 0.000 0.229 57 0.192 0.004 0.000 0.195 58 0.165 0.002 0.000 0.167 59 0.162 0.002 0.000 0.164 60 0.164 0.002 0.000 0.166 61 0.153 0.006 0.000 0.159 62 0.143 0.005 0.000 0.148 63 0.151 0.001 0.000 0.151 64 0.156 0.001 0.000 0.157 65 0.151 0.001 0.000 0.152 66 0.148 0.001 0.000 0.149 67 0.155 0.001 0.000 0.156 68 0.150 0.001 0.000 0.150 69 0.168 0.004 0.000 0.172 70 0.162 0.004 0.000 0.166 71 0.159 0.004 0.000 0.163 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.86 56.70 3.16 93.73 total amount of memory used by VASP MPI-rank0 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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): 637.466 User time (sec): 569.247 System time (sec): 68.219 Elapsed time (sec): 637.604 Maximum memory used (kb): 1292420. Average memory used (kb): N/A Minor page faults: 355772 Major page faults: 0 Voluntary context switches: 12081