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 10:11:13 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 0.319- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.271- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.639 0.493- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.557 0.581 0.504- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.599 0.776 0.492- 60 1.10 58 1.10 59 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 1.68 1 1.86 3 1.87 9 0.356 0.540 0.354- 42 1.48 43 1.50 18 1.65 25 1.74 10 0.443 0.474 0.349- 44 1.48 45 1.50 27 1.73 25 1.74 11 0.370 0.423 0.478- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.612 0.575 0.449- 22 1.65 21 1.65 5 1.86 4 1.87 13 0.648 0.726 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 1.50 22 1.64 28 1.74 15 0.575 0.321 0.371- 66 1.49 65 1.50 30 1.73 28 1.76 16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.77 17 0.277 0.521 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 1.68 20 0.129 0.597 0.267- 41 0.97 8 1.67 21 0.605 0.584 0.340- 54 0.98 12 1.65 22 0.632 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 0.768 0.463- 62 0.97 13 1.67 25 0.390 0.476 0.394- 10 1.74 9 1.74 11 1.75 26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73 27 0.461 0.557 0.348- 51 1.02 50 1.02 10 1.73 28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.77 29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.610 0.258 0.334- 72 1.02 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.578 0.342- 1 1.10 33 0.252 0.543 0.148- 17 0.98 34 0.257 0.373 0.337- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.171- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.586 0.101- 19 0.97 41 0.101 0.583 0.292- 20 0.97 42 0.372 0.560 0.264- 9 1.48 43 0.355 0.599 0.415- 9 1.50 44 0.469 0.426 0.403- 10 1.48 45 0.446 0.452 0.254- 10 1.50 46 0.339 0.373 0.438- 11 1.49 47 0.410 0.388 0.517- 11 1.49 48 0.310 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.567 0.311- 27 1.02 51 0.463 0.580 0.408- 27 1.02 52 0.647 0.641 0.566- 4 1.10 53 0.686 0.622 0.481- 4 1.10 54 0.619 0.624 0.315- 21 0.98 55 0.557 0.575 0.577- 5 1.10 56 0.538 0.539 0.475- 5 1.10 57 0.540 0.628 0.488- 5 1.10 58 0.599 0.826 0.463- 6 1.10 59 0.602 0.781 0.565- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.751 0.299- 23 0.97 62 0.695 0.802 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.533 0.289 0.404- 15 1.50 66 0.567 0.364 0.292- 15 1.49 67 0.533 0.414 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.49 69 0.612 0.434 0.668- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.634 0.269 0.289- 30 1.02 72 0.619 0.219 0.374- 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) 0.211078160 0.527645380 0.318567270 0.262756230 0.396846870 0.271219950 0.132711070 0.456438160 0.220683690 0.651904790 0.639434900 0.493333740 0.556921980 0.580539810 0.504334510 0.599403090 0.775550820 0.492316540 0.264801700 0.490061030 0.277140920 0.164333630 0.535958460 0.238214870 0.355863420 0.540182060 0.353515900 0.443367070 0.474135680 0.349038380 0.370462290 0.422536570 0.477672020 0.612149850 0.575313030 0.448985420 0.647543900 0.725659520 0.447825370 0.640669370 0.421864780 0.442622900 0.575247840 0.321056240 0.371281550 0.570122080 0.365771920 0.566716390 0.276847060 0.520687240 0.177633040 0.304381280 0.511964510 0.347811860 0.188473770 0.562485360 0.143745500 0.128890200 0.596670000 0.267006380 0.604916950 0.583833980 0.340385690 0.631873530 0.500236900 0.470510520 0.643953360 0.713852040 0.337525110 0.694648360 0.768477070 0.463095190 0.389927400 0.476468880 0.394433510 0.341271770 0.460054360 0.563595350 0.460920310 0.556524020 0.347549380 0.594750780 0.370283160 0.459994160 0.605349790 0.385095440 0.653718800 0.609854830 0.258068560 0.333601520 0.199490300 0.499420360 0.377317950 0.219243200 0.578427630 0.342394910 0.251921390 0.543367800 0.148227410 0.257346400 0.373486760 0.336727200 0.294405180 0.377547660 0.244393160 0.236015360 0.380205310 0.226070610 0.106257280 0.463067970 0.170654010 0.117030510 0.439255100 0.282943980 0.154733940 0.416130490 0.197283370 0.169815270 0.585555350 0.101041770 0.100583830 0.583392640 0.292200350 0.372379530 0.560419790 0.264298560 0.354999190 0.598753260 0.415442440 0.469392790 0.426021060 0.403490610 0.445538950 0.452085470 0.253637710 0.339078750 0.372850020 0.438138960 0.410205640 0.388456140 0.516888480 0.309615140 0.476541590 0.552142010 0.356880620 0.491129340 0.607276090 0.488796050 0.567075980 0.311345360 0.463068810 0.579754550 0.407682600 0.646807300 0.640558470 0.566200440 0.686408320 0.622362830 0.481469640 0.618658120 0.623911570 0.314853260 0.557489160 0.574623230 0.577231570 0.537683300 0.539133430 0.475391500 0.540015270 0.627905410 0.488176150 0.598582560 0.826088090 0.463238670 0.601622400 0.781257530 0.565223680 0.567132910 0.751775970 0.477777330 0.650846100 0.751491450 0.298967490 0.694864050 0.802481360 0.509527440 0.651831200 0.416847280 0.345662000 0.679653870 0.400844900 0.497555550 0.533345950 0.288973930 0.404154910 0.566942340 0.363767950 0.291553940 0.532614130 0.414389960 0.574011870 0.553499000 0.296141710 0.577993350 0.611711920 0.433872420 0.667885640 0.632501300 0.356165910 0.667007220 0.634326500 0.268632480 0.288695140 0.618948110 0.219435950 0.373558370 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) 0.21107816 0.52764538 0.31856727 0.26275623 0.39684687 0.27121995 0.13271107 0.45643816 0.22068369 0.65190479 0.63943490 0.49333374 0.55692198 0.58053981 0.50433451 0.59940309 0.77555082 0.49231654 0.26480170 0.49006103 0.27714092 0.16433363 0.53595846 0.23821487 0.35586342 0.54018206 0.35351590 0.44336707 0.47413568 0.34903838 0.37046229 0.42253657 0.47767202 0.61214985 0.57531303 0.44898542 0.64754390 0.72565952 0.44782537 0.64066937 0.42186478 0.44262290 0.57524784 0.32105624 0.37128155 0.57012208 0.36577192 0.56671639 0.27684706 0.52068724 0.17763304 0.30438128 0.51196451 0.34781186 0.18847377 0.56248536 0.14374550 0.12889020 0.59667000 0.26700638 0.60491695 0.58383398 0.34038569 0.63187353 0.50023690 0.47051052 0.64395336 0.71385204 0.33752511 0.69464836 0.76847707 0.46309519 0.38992740 0.47646888 0.39443351 0.34127177 0.46005436 0.56359535 0.46092031 0.55652402 0.34754938 0.59475078 0.37028316 0.45999416 0.60534979 0.38509544 0.65371880 0.60985483 0.25806856 0.33360152 0.19949030 0.49942036 0.37731795 0.21924320 0.57842763 0.34239491 0.25192139 0.54336780 0.14822741 0.25734640 0.37348676 0.33672720 0.29440518 0.37754766 0.24439316 0.23601536 0.38020531 0.22607061 0.10625728 0.46306797 0.17065401 0.11703051 0.43925510 0.28294398 0.15473394 0.41613049 0.19728337 0.16981527 0.58555535 0.10104177 0.10058383 0.58339264 0.29220035 0.37237953 0.56041979 0.26429856 0.35499919 0.59875326 0.41544244 0.46939279 0.42602106 0.40349061 0.44553895 0.45208547 0.25363771 0.33907875 0.37285002 0.43813896 0.41020564 0.38845614 0.51688848 0.30961514 0.47654159 0.55214201 0.35688062 0.49112934 0.60727609 0.48879605 0.56707598 0.31134536 0.46306881 0.57975455 0.40768260 0.64680730 0.64055847 0.56620044 0.68640832 0.62236283 0.48146964 0.61865812 0.62391157 0.31485326 0.55748916 0.57462323 0.57723157 0.53768330 0.53913343 0.47539150 0.54001527 0.62790541 0.48817615 0.59858256 0.82608809 0.46323867 0.60162240 0.78125753 0.56522368 0.56713291 0.75177597 0.47777733 0.65084610 0.75149145 0.29896749 0.69486405 0.80248136 0.50952744 0.65183120 0.41684728 0.34566200 0.67965387 0.40084490 0.49755555 0.53334595 0.28897393 0.40415491 0.56694234 0.36376795 0.29155394 0.53261413 0.41438996 0.57401187 0.55349900 0.29614171 0.57799335 0.61171192 0.43387242 0.66788564 0.63250130 0.35616591 0.66700722 0.63432650 0.26863248 0.28869514 0.61894811 0.21943595 0.37355837 position of ions in cartesian coordinates (Angst): 6.33234480 10.55290760 4.77850905 7.88268690 7.93693740 4.06829925 3.98133210 9.12876320 3.31025535 19.55714370 12.78869800 7.40000610 16.70765940 11.61079620 7.56501765 17.98209270 15.51101640 7.38474810 7.94405100 9.80122060 4.15711380 4.93000890 10.71916920 3.57322305 10.67590260 10.80364120 5.30273850 13.30101210 9.48271360 5.23557570 11.11386870 8.45073140 7.16508030 18.36449550 11.50626060 6.73478130 19.42631700 14.51319040 6.71738055 19.22008110 8.43729560 6.63934350 17.25743520 6.42112480 5.56922325 17.10366240 7.31543840 8.50074585 8.30541180 10.41374480 2.66449560 9.13143840 10.23929020 5.21717790 5.65421310 11.24970720 2.15618250 3.86670600 11.93340000 4.00509570 18.14750850 11.67667960 5.10578535 18.95620590 10.00473800 7.05765780 19.31860080 14.27704080 5.06287665 20.83945080 15.36954140 6.94642785 11.69782200 9.52937760 5.91650265 10.23815310 9.20108720 8.45393025 13.82760930 11.13048040 5.21324070 17.84252340 7.40566320 6.89991240 18.16049370 7.70190880 9.80578200 18.29564490 5.16137120 5.00402280 5.98470900 9.98840720 5.65976925 6.57729600 11.56855260 5.13592365 7.55764170 10.86735600 2.22341115 7.72039200 7.46973520 5.05090800 8.83215540 7.55095320 3.66589740 7.08046080 7.60410620 3.39105915 3.18771840 9.26135940 2.55981015 3.51091530 8.78510200 4.24415970 4.64201820 8.32260980 2.95925055 5.09445810 11.71110700 1.51562655 3.01751490 11.66785280 4.38300525 11.17138590 11.20839580 3.96447840 10.64997570 11.97506520 6.23163660 14.08178370 8.52042120 6.05235915 13.36616850 9.04170940 3.80456565 10.17236250 7.45700040 6.57208440 12.30616920 7.76912280 7.75332720 9.28845420 9.53083180 8.28213015 10.70641860 9.82258680 9.10914135 14.66388150 11.34151960 4.67018040 13.89206430 11.59509100 6.11523900 19.40421900 12.81116940 8.49300660 20.59224960 12.44725660 7.22204460 18.55974360 12.47823140 4.72279890 16.72467480 11.49246460 8.65847355 16.13049900 10.78266860 7.13087250 16.20045810 12.55810820 7.32264225 17.95747680 16.52176180 6.94858005 18.04867200 15.62515060 8.47835520 17.01398730 15.03551940 7.16665995 19.52538300 15.02982900 4.48451235 20.84592150 16.04962720 7.64291160 19.55493600 8.33694560 5.18493000 20.38961610 8.01689800 7.46333325 16.00037850 5.77947860 6.06232365 17.00827020 7.27535900 4.37330910 15.97842390 8.28779920 8.61017805 16.60497000 5.92283420 8.66990025 18.35135760 8.67744840 10.01828460 18.97503900 7.12331820 10.00510830 19.02979500 5.37264960 4.33042710 18.56844330 4.38871900 5.60337555 -------------------------------------------------------------------------------------------------------- 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 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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 2388 Maximum index for augmentation-charges 1420 (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) : 0.1448719E+04 (-0.4421001E+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 = 14381.83068600 -Hartree energ DENC = -19899.00684237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91244716 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01527318 eigenvalues EBANDS = -1103.88209082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.71942534 eV energy without entropy = 1448.70415216 energy(sigma->0) = 1448.71433428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221453E+04 (-0.1144845E+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 = 14381.83068600 -Hartree energ DENC = -19899.00684237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91244716 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03034584 eigenvalues EBANDS = -2325.35044196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.26614685 eV energy without entropy = 227.23580101 energy(sigma->0) = 227.25603157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5925975E+03 (-0.5892822E+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 = 14381.83068600 -Hartree energ DENC = -19899.00684237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91244716 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03522640 eigenvalues EBANDS = -2917.95284473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.33137536 eV energy without entropy = -365.36660176 energy(sigma->0) = -365.34311749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6812655E+02 (-0.6788150E+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 = 14381.83068600 -Hartree energ DENC = -19899.00684237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91244716 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03752200 eigenvalues EBANDS = -2986.08169508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.45793011 eV energy without entropy = -433.49545211 energy(sigma->0) = -433.47043744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1519102E+01 (-0.1516549E+01) number of electron 183.9999996 magnetization augmentation part 8.2859413 magnetization Broyden mixing: rms(total) = 0.42664E+01 rms(broyden)= 0.42640E+01 rms(prec ) = 0.44265E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -19899.00684237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91244716 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03807921 eigenvalues EBANDS = -2987.60135471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97703253 eV energy without entropy = -435.01511174 energy(sigma->0) = -434.98972560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596370E+02 (-0.1488219E+02) number of electron 183.9999996 magnetization augmentation part 6.3855928 magnetization Broyden mixing: rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01 rms(prec ) = 0.21209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20327.81338842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23091130 PAW double counting = 10135.17404857 -9989.68900765 entropy T*S EENTRO = 0.03878204 eigenvalues EBANDS = -2533.02707311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01333567 eV energy without entropy = -389.05211772 energy(sigma->0) = -389.02626302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468102E+01 (-0.1324228E+01) number of electron 183.9999997 magnetization augmentation part 6.0961556 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20470.17437616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.42654117 PAW double counting = 15038.62869358 -14893.85931297 entropy T*S EENTRO = 0.01623209 eigenvalues EBANDS = -2394.65540253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54523322 eV energy without entropy = -385.56146531 energy(sigma->0) = -385.55064391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1484340E+01 (-0.1803365E+00) number of electron 183.9999996 magnetization augmentation part 6.1894439 magnetization Broyden mixing: rms(total) = 0.42609E+00 rms(broyden)= 0.42605E+00 rms(prec ) = 0.44523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 2.2835 1.0734 1.0734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20543.87181498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.43623315 PAW double counting = 17272.02206129 -17127.46617558 entropy T*S EENTRO = 0.04556727 eigenvalues EBANDS = -2323.29915553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.06089280 eV energy without entropy = -384.10646007 energy(sigma->0) = -384.07608189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5422639E+00 (-0.1005529E+00) number of electron 183.9999997 magnetization augmentation part 6.1640268 magnetization Broyden mixing: rms(total) = 0.10083E+00 rms(broyden)= 0.10071E+00 rms(prec ) = 0.12110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 2.3192 1.0387 1.0387 0.9338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20627.84964561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61529444 PAW double counting = 18963.84592405 -18819.59230257 entropy T*S EENTRO = 0.03307729 eigenvalues EBANDS = -2242.64336814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51862893 eV energy without entropy = -383.55170622 energy(sigma->0) = -383.52965470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6164247E-01 (-0.1266742E-01) number of electron 183.9999997 magnetization augmentation part 6.1550530 magnetization Broyden mixing: rms(total) = 0.97710E-01 rms(broyden)= 0.97626E-01 rms(prec ) = 0.11443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 2.3014 1.1352 0.9101 0.7656 0.7656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20646.79588269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13597885 PAW double counting = 19039.01254720 -18894.73233882 entropy T*S EENTRO = 0.04842747 eigenvalues EBANDS = -2224.19811008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45698646 eV energy without entropy = -383.50541393 energy(sigma->0) = -383.47312895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2089007E-01 (-0.1197761E-01) number of electron 183.9999996 magnetization augmentation part 6.1495924 magnetization Broyden mixing: rms(total) = 0.69148E-01 rms(broyden)= 0.69012E-01 rms(prec ) = 0.85419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 2.1877 1.6218 1.0704 1.0704 0.6642 0.5009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20653.53837112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24327735 PAW double counting = 19034.01349624 -18889.70421493 entropy T*S EENTRO = 0.04902024 eigenvalues EBANDS = -2217.57169577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43609639 eV energy without entropy = -383.48511663 energy(sigma->0) = -383.45243647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2534820E-01 (-0.3179761E-02) number of electron 183.9999996 magnetization augmentation part 6.1501845 magnetization Broyden mixing: rms(total) = 0.74757E-01 rms(broyden)= 0.74664E-01 rms(prec ) = 0.88871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 2.0865 2.0865 1.0768 1.0768 0.7009 0.7009 0.4804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20670.48436791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51529536 PAW double counting = 19017.34642878 -18872.97178189 entropy T*S EENTRO = 0.05274467 eigenvalues EBANDS = -2200.94145879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41074819 eV energy without entropy = -383.46349286 energy(sigma->0) = -383.42832975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.6867786E-02 (-0.1982286E-01) number of electron 183.9999997 magnetization augmentation part 6.1495178 magnetization Broyden mixing: rms(total) = 0.75974E-01 rms(broyden)= 0.75657E-01 rms(prec ) = 0.89645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 2.5317 2.5317 1.1043 1.1043 0.9593 0.5903 0.5903 0.3175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20681.66224134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71011134 PAW double counting = 19011.10274254 -18866.70683015 entropy T*S EENTRO = 0.05730141 eigenvalues EBANDS = -2189.97735579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40388041 eV energy without entropy = -383.46118181 energy(sigma->0) = -383.42298087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1616362E-01 (-0.6199447E-02) number of electron 183.9999996 magnetization augmentation part 6.1463214 magnetization Broyden mixing: rms(total) = 0.61497E-01 rms(broyden)= 0.61214E-01 rms(prec ) = 0.70242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1184 2.5735 2.5735 1.1109 1.1109 0.9720 0.5904 0.5904 0.3571 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20699.30476503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01034415 PAW double counting = 19011.72437965 -18867.29113819 entropy T*S EENTRO = 0.04866112 eigenvalues EBANDS = -2172.64759008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38771679 eV energy without entropy = -383.43637791 energy(sigma->0) = -383.40393716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1564688E-02 (-0.1368530E-02) number of electron 183.9999996 magnetization augmentation part 6.1457960 magnetization Broyden mixing: rms(total) = 0.38711E-01 rms(broyden)= 0.38605E-01 rms(prec ) = 0.46849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1141 2.8573 2.5481 1.1257 1.1257 1.0711 0.6652 0.5676 0.5676 0.3065 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20702.10377558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04486078 PAW double counting = 19008.64774370 -18864.20957750 entropy T*S EENTRO = 0.04989800 eigenvalues EBANDS = -2169.88769310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38615210 eV energy without entropy = -383.43605010 energy(sigma->0) = -383.40278477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4352392E-02 (-0.2085255E-02) number of electron 183.9999997 magnetization augmentation part 6.1457552 magnetization Broyden mixing: rms(total) = 0.25871E-01 rms(broyden)= 0.25773E-01 rms(prec ) = 0.31686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 3.2525 2.5242 1.2688 1.1861 1.1861 0.8870 0.6360 0.6360 0.5780 0.2996 0.2996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20711.99800576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15649542 PAW double counting = 18991.27019190 -18846.82167346 entropy T*S EENTRO = 0.05025579 eigenvalues EBANDS = -2160.12015998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39050449 eV energy without entropy = -383.44076029 energy(sigma->0) = -383.40725642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9196428E-02 (-0.4866715E-03) number of electron 183.9999997 magnetization augmentation part 6.1442110 magnetization Broyden mixing: rms(total) = 0.13727E-01 rms(broyden)= 0.13674E-01 rms(prec ) = 0.17962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 3.5458 2.5249 1.3422 1.3422 1.0096 1.0096 0.9078 0.6189 0.6189 0.4717 0.3053 0.3053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20721.43271661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23051855 PAW double counting = 18969.71912684 -18825.26254405 entropy T*S EENTRO = 0.05000299 eigenvalues EBANDS = -2150.77648024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39970092 eV energy without entropy = -383.44970391 energy(sigma->0) = -383.41636858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6821042E-02 (-0.2242424E-03) number of electron 183.9999997 magnetization augmentation part 6.1445718 magnetization Broyden mixing: rms(total) = 0.10490E-01 rms(broyden)= 0.10473E-01 rms(prec ) = 0.13709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2144 3.9193 2.5083 1.7262 1.2674 1.0349 1.0349 0.9656 0.9656 0.6342 0.6342 0.4876 0.3047 0.3047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20726.04863053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25735568 PAW double counting = 18962.21089443 -18817.75071668 entropy T*S EENTRO = 0.05035860 eigenvalues EBANDS = -2146.19817506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40652196 eV energy without entropy = -383.45688056 energy(sigma->0) = -383.42330816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9628330E-02 (-0.1181242E-03) number of electron 183.9999997 magnetization augmentation part 6.1443052 magnetization Broyden mixing: rms(total) = 0.88695E-02 rms(broyden)= 0.88474E-02 rms(prec ) = 0.11044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 5.3843 2.7082 2.4315 1.2500 1.1514 1.1514 0.9889 0.9889 0.7887 0.6368 0.6368 0.5125 0.3045 0.3045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20731.10159542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28443770 PAW double counting = 18961.70981492 -18817.24993896 entropy T*S EENTRO = 0.05095437 eigenvalues EBANDS = -2141.18221451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41615029 eV energy without entropy = -383.46710467 energy(sigma->0) = -383.43313509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9682705E-02 (-0.1292394E-03) number of electron 183.9999997 magnetization augmentation part 6.1438297 magnetization Broyden mixing: rms(total) = 0.63938E-02 rms(broyden)= 0.63892E-02 rms(prec ) = 0.73868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 5.8924 2.6945 2.4703 1.3093 1.3093 0.9873 0.9873 1.0638 1.0638 0.8955 0.6389 0.6389 0.5055 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20736.18034135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30418042 PAW double counting = 18959.99784478 -18815.53720436 entropy T*S EENTRO = 0.05088650 eigenvalues EBANDS = -2136.13359059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42583300 eV energy without entropy = -383.47671950 energy(sigma->0) = -383.44279517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6043514E-02 (-0.5715669E-04) number of electron 183.9999997 magnetization augmentation part 6.1440363 magnetization Broyden mixing: rms(total) = 0.38311E-02 rms(broyden)= 0.38237E-02 rms(prec ) = 0.45139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 6.1453 2.7587 2.4497 1.4770 1.4770 1.1176 1.1176 1.0581 0.8259 0.8340 0.8340 0.6366 0.6366 0.5071 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20737.32814989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29997846 PAW double counting = 18961.71918866 -18817.25730595 entropy T*S EENTRO = 0.05061995 eigenvalues EBANDS = -2134.98859933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43187651 eV energy without entropy = -383.48249646 energy(sigma->0) = -383.44874983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2857751E-02 (-0.1274139E-04) number of electron 183.9999997 magnetization augmentation part 6.1438966 magnetization Broyden mixing: rms(total) = 0.30261E-02 rms(broyden)= 0.30225E-02 rms(prec ) = 0.35951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 6.7956 2.9850 2.3812 1.7990 1.7990 1.2944 1.1136 1.1136 0.9275 0.9275 0.8253 0.8253 0.6379 0.6379 0.5069 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20737.78903554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29771418 PAW double counting = 18963.52036530 -18819.05824578 entropy T*S EENTRO = 0.05050010 eigenvalues EBANDS = -2134.52842413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43473426 eV energy without entropy = -383.48523436 energy(sigma->0) = -383.45156763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3515781E-02 (-0.1798339E-04) number of electron 183.9999997 magnetization augmentation part 6.1438582 magnetization Broyden mixing: rms(total) = 0.21002E-02 rms(broyden)= 0.20926E-02 rms(prec ) = 0.24637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 7.1249 3.4081 2.3505 1.6527 1.4417 1.4417 1.2991 1.2353 1.0773 1.0773 0.8801 0.8373 0.8373 0.6381 0.6381 0.5065 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.24653832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29075226 PAW double counting = 18965.81447237 -18821.35167669 entropy T*S EENTRO = 0.05039818 eigenvalues EBANDS = -2134.06804944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43825005 eV energy without entropy = -383.48864823 energy(sigma->0) = -383.45504944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2044195E-02 (-0.8832024E-05) number of electron 183.9999997 magnetization augmentation part 6.1437826 magnetization Broyden mixing: rms(total) = 0.10072E-02 rms(broyden)= 0.10055E-02 rms(prec ) = 0.12258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5606 7.4631 3.7333 2.3781 2.3781 1.7124 1.7124 1.1815 1.1815 1.0159 1.0159 0.9220 0.9220 0.8221 0.8221 0.6380 0.6380 0.5064 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.48817640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28817830 PAW double counting = 18968.03423363 -18823.57175827 entropy T*S EENTRO = 0.05044832 eigenvalues EBANDS = -2133.82561142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44029424 eV energy without entropy = -383.49074256 energy(sigma->0) = -383.45711035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1020057E-02 (-0.4840206E-05) number of electron 183.9999997 magnetization augmentation part 6.1437329 magnetization Broyden mixing: rms(total) = 0.83947E-03 rms(broyden)= 0.83718E-03 rms(prec ) = 0.98544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5962 7.7791 4.4803 2.4829 2.4829 1.5851 1.5851 1.1402 1.1402 1.1482 1.1482 1.1223 0.8807 0.8807 0.8383 0.8383 0.6381 0.6381 0.5065 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.56864959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28567218 PAW double counting = 18967.77421611 -18823.31168764 entropy T*S EENTRO = 0.05048520 eigenvalues EBANDS = -2133.74374215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44131430 eV energy without entropy = -383.49179950 energy(sigma->0) = -383.45814270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5145127E-03 (-0.1416295E-05) number of electron 183.9999997 magnetization augmentation part 6.1437103 magnetization Broyden mixing: rms(total) = 0.57957E-03 rms(broyden)= 0.57907E-03 rms(prec ) = 0.68139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6468 8.2538 4.7352 2.6027 2.6027 1.6074 1.6074 1.5690 1.5690 1.1016 1.1016 1.0605 0.9467 0.9467 0.6381 0.6381 0.8243 0.8243 0.8375 0.5065 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.61593253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28479714 PAW double counting = 18968.35097868 -18823.88851821 entropy T*S EENTRO = 0.05044699 eigenvalues EBANDS = -2133.69599247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44182881 eV energy without entropy = -383.49227580 energy(sigma->0) = -383.45864447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3621979E-03 (-0.1802643E-05) number of electron 183.9999997 magnetization augmentation part 6.1437678 magnetization Broyden mixing: rms(total) = 0.74158E-03 rms(broyden)= 0.74032E-03 rms(prec ) = 0.83133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6340 8.3081 5.1163 2.6725 2.6725 1.6191 1.6191 1.6231 1.1203 1.1203 1.1766 1.1766 0.6381 0.6381 0.9484 0.9484 0.8597 0.8597 0.8581 0.8581 0.5064 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.64669148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28397422 PAW double counting = 18967.44533985 -18822.98272262 entropy T*S EENTRO = 0.05042639 eigenvalues EBANDS = -2133.66490895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44219101 eV energy without entropy = -383.49261740 energy(sigma->0) = -383.45899980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1165801E-03 (-0.4583255E-06) number of electron 183.9999997 magnetization augmentation part 6.1437592 magnetization Broyden mixing: rms(total) = 0.27952E-03 rms(broyden)= 0.27847E-03 rms(prec ) = 0.32311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6455 8.4089 5.2451 2.6903 2.6903 1.7843 1.7843 1.3346 1.3346 1.3540 1.2355 1.2355 0.6381 0.6381 0.9240 0.9240 1.0093 1.0093 0.8228 0.8228 0.8448 0.5065 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.66170076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28438093 PAW double counting = 18967.30077952 -18822.83834577 entropy T*S EENTRO = 0.05046535 eigenvalues EBANDS = -2133.65027844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44230759 eV energy without entropy = -383.49277293 energy(sigma->0) = -383.45912937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7554537E-04 (-0.6804035E-06) number of electron 183.9999997 magnetization augmentation part 6.1436810 magnetization Broyden mixing: rms(total) = 0.35655E-03 rms(broyden)= 0.35584E-03 rms(prec ) = 0.38693E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6289 8.4306 5.4583 2.7483 2.7483 1.9686 1.4904 1.4904 1.4574 1.1030 1.1030 1.2259 1.2259 0.6381 0.6381 0.9342 0.9342 0.8348 0.8348 0.9132 0.9132 0.8881 0.5065 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.68333374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28482956 PAW double counting = 18967.24167348 -18822.77936498 entropy T*S EENTRO = 0.05048420 eigenvalues EBANDS = -2133.62906325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44238313 eV energy without entropy = -383.49286733 energy(sigma->0) = -383.45921120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4974773E-04 (-0.1729724E-06) number of electron 183.9999997 magnetization augmentation part 6.1436993 magnetization Broyden mixing: rms(total) = 0.30174E-03 rms(broyden)= 0.30165E-03 rms(prec ) = 0.33070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6898 8.6184 6.0038 3.4111 2.5456 2.5456 1.6608 1.6608 1.0810 1.0810 1.3904 1.3904 1.1355 1.1355 0.6381 0.6381 0.3046 0.3046 0.9512 0.9512 0.5065 0.8478 0.8478 0.9489 0.8230 0.8230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.68432130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28450515 PAW double counting = 18967.11019888 -18822.64782846 entropy T*S EENTRO = 0.05048511 eigenvalues EBANDS = -2133.62786386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44243288 eV energy without entropy = -383.49291799 energy(sigma->0) = -383.45926125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4190114E-04 (-0.2766900E-06) number of electron 183.9999997 magnetization augmentation part 6.1437490 magnetization Broyden mixing: rms(total) = 0.16104E-03 rms(broyden)= 0.16087E-03 rms(prec ) = 0.18230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6889 8.7221 6.1112 3.7140 2.5493 2.5493 1.5558 1.5558 1.5495 1.0425 1.0425 1.3200 1.3200 1.1222 1.1222 0.6381 0.6381 0.3046 0.3046 0.5065 0.9387 0.9387 0.9547 0.9547 0.8297 0.8297 0.7958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.68956900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28440692 PAW double counting = 18967.07095969 -18822.60854726 entropy T*S EENTRO = 0.05048004 eigenvalues EBANDS = -2133.62259677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44247478 eV energy without entropy = -383.49295482 energy(sigma->0) = -383.45930146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1788559E-04 (-0.7837373E-07) number of electron 183.9999997 magnetization augmentation part 6.1437392 magnetization Broyden mixing: rms(total) = 0.63913E-04 rms(broyden)= 0.63486E-04 rms(prec ) = 0.74302E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7049 8.7614 6.3879 3.9648 2.5193 2.5193 2.0649 1.5578 1.5578 1.0582 1.0582 1.3239 1.3239 1.2120 1.2120 0.6381 0.6381 0.3046 0.3046 0.9661 0.9661 0.5065 0.9038 0.9038 0.9172 0.8250 0.8250 0.8116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.69932592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28454457 PAW double counting = 18967.07293232 -18822.61055577 entropy T*S EENTRO = 0.05047254 eigenvalues EBANDS = -2133.61295199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44249267 eV energy without entropy = -383.49296520 energy(sigma->0) = -383.45931685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9627594E-05 (-0.4757035E-07) number of electron 183.9999997 magnetization augmentation part 6.1437392 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.83068600 -Hartree energ DENC = -20738.70212211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28457137 PAW double counting = 18967.11487356 -18822.65250584 entropy T*S EENTRO = 0.05046841 eigenvalues EBANDS = -2133.61017929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44250230 eV energy without entropy = -383.49297071 energy(sigma->0) = -383.45932510 -------------------------------------------------------------------------------------------------------- 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 -57.5470 2 -57.4023 3 -57.9538 4 -57.6669 5 -57.5331 6 -58.0440 7 -93.0405 8 -93.4911 9 -93.0160 10 -92.7648 11 -92.7898 12 -93.1539 13 -93.5921 14 -93.1633 15 -92.8535 16 -92.8215 17 -79.3497 18 -79.7081 19 -80.4032 20 -80.2048 21 -79.5882 22 -79.8331 23 -80.4924 24 -80.2750 25 -71.9979 26 -72.2512 27 -72.1817 28 -71.9713 29 -72.1889 30 -72.3683 31 -41.6901 32 -41.5879 33 -43.4089 34 -41.1954 35 -41.1527 36 -41.2535 37 -41.7619 38 -41.8016 39 -41.7263 40 -44.7586 41 -44.6820 42 -39.7158 43 -39.7283 44 -39.7604 45 -39.7333 46 -39.7074 47 -39.7935 48 -42.9083 49 -42.9535 50 -42.8288 51 -42.9164 52 -41.8074 53 -41.7017 54 -43.6380 55 -41.3901 56 -41.3430 57 -41.4309 58 -41.8261 59 -41.8582 60 -41.7953 61 -44.8005 62 -44.6674 63 -39.9297 64 -39.8562 65 -39.8376 66 -39.8476 67 -39.7632 68 -39.8510 69 -42.9436 70 -42.9254 71 -43.0551 72 -43.1094 E-fermi : -5.2192 XC(G=0): -1.0322 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0418 2.00000 2 -24.9779 2.00000 3 -24.4805 2.00000 4 -24.4288 2.00000 5 -24.2113 2.00000 6 -24.0564 2.00000 7 -23.7015 2.00000 8 -23.5331 2.00000 9 -20.5602 2.00000 10 -20.5406 2.00000 11 -20.3548 2.00000 12 -20.3344 2.00000 13 -19.5586 2.00000 14 -19.5567 2.00000 15 -17.3116 2.00000 16 -17.2232 2.00000 17 -16.8352 2.00000 18 -16.6894 2.00000 19 -16.4098 2.00000 20 -16.2601 2.00000 21 -13.7201 2.00000 22 -13.5756 2.00000 23 -13.3845 2.00000 24 -13.2170 2.00000 25 -12.8204 2.00000 26 -12.7791 2.00000 27 -12.5346 2.00000 28 -12.4715 2.00000 29 -12.3064 2.00000 30 -12.1119 2.00000 31 -11.7665 2.00000 32 -11.5982 2.00000 33 -11.4815 2.00000 34 -11.3445 2.00000 35 -11.3107 2.00000 36 -11.2250 2.00000 37 -10.5695 2.00000 38 -10.5365 2.00000 39 -10.2781 2.00000 40 -10.1715 2.00000 41 -10.0184 2.00000 42 -9.9186 2.00000 43 -9.8520 2.00000 44 -9.7744 2.00000 45 -9.6813 2.00000 46 -9.6381 2.00000 47 -9.5435 2.00000 48 -9.5035 2.00000 49 -9.4114 2.00000 50 -9.3561 2.00000 51 -9.3104 2.00000 52 -9.2005 2.00000 53 -9.1217 2.00000 54 -9.0783 2.00000 55 -9.0645 2.00000 56 -8.9234 2.00000 57 -8.8060 2.00000 58 -8.6949 2.00000 59 -8.6415 2.00000 60 -8.6289 2.00000 61 -8.5135 2.00000 62 -8.4539 2.00000 63 -8.2370 2.00000 64 -8.2042 2.00000 65 -8.1029 2.00000 66 -8.0471 2.00000 67 -7.9171 2.00000 68 -7.8993 2.00000 69 -7.8570 2.00000 70 -7.7723 2.00000 71 -7.5523 2.00000 72 -7.5055 2.00000 73 -7.4620 2.00000 74 -7.3394 2.00000 75 -7.2264 2.00000 76 -7.1232 2.00000 77 -7.0984 2.00000 78 -6.9972 2.00000 79 -6.9066 2.00000 80 -6.8301 2.00000 81 -6.8037 2.00000 82 -6.7097 2.00000 83 -6.6917 2.00000 84 -6.5472 2.00000 85 -6.1193 2.00000 86 -6.0551 2.00000 87 -5.9225 2.00001 88 -5.8718 2.00004 89 -5.4429 2.06691 90 -5.4213 2.05236 91 -5.3792 1.97990 92 -5.3540 1.90078 93 -0.8396 -0.00000 94 -0.7448 -0.00000 95 -0.3917 -0.00000 96 -0.3291 -0.00000 97 -0.2090 -0.00000 98 -0.1198 -0.00000 99 -0.0398 -0.00000 100 -0.0183 -0.00000 101 0.1559 0.00000 102 0.2408 0.00000 103 0.2641 0.00000 104 0.3317 0.00000 105 0.3860 0.00000 106 0.3957 0.00000 107 0.5137 0.00000 108 0.5245 0.00000 109 0.5442 0.00000 110 0.6131 0.00000 111 0.6225 0.00000 112 0.6669 0.00000 113 0.6817 0.00000 114 0.7031 0.00000 115 0.7537 0.00000 116 0.7831 0.00000 117 0.7990 0.00000 118 0.8219 0.00000 119 0.8414 0.00000 120 0.8618 0.00000 121 0.9010 0.00000 122 0.9190 0.00000 123 0.9449 0.00000 124 1.0464 0.00000 125 1.0717 0.00000 126 1.0746 0.00000 127 1.0934 0.00000 128 1.1154 0.00000 129 1.1562 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 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.534 17.996 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010 -0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003 0.003 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632 total augmentation occupancy for first ion, spin component: 1 7.282 -3.090 0.101 0.201 -0.037 0.015 0.031 -0.006 -3.090 1.339 -0.076 -0.159 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.592 -0.000 -0.005 0.137 -0.003 0.006 0.201 -0.159 -0.000 1.590 0.003 -0.003 0.131 -0.002 -0.037 0.035 -0.005 0.003 1.606 0.006 -0.002 0.125 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 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 4931.73996 4001.16094 5448.91712 626.91479 -460.17277 1304.95165 Hartree 6918.94081 6125.11199 7694.65522 540.46267 -391.71973 1270.26635 E(xc) -723.90167 -724.20793 -724.04304 0.21498 -0.27826 -0.16347 Local -13840.13131-12115.37226-15113.33756 -1162.38241 831.46760 -2579.86837 n-local -65.59311 -62.06393 -64.05052 -0.37664 0.00449 -1.35711 augment 10.91506 10.16350 9.99911 -0.28424 1.43837 -0.00521 Kinetic 2746.02995 2741.81772 2723.77257 -3.99032 18.56683 6.79246 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.2375623 -10.6272223 -11.3243398 0.5588239 -0.6934641 0.6162899 in kB -1.6444681 -1.8918550 -2.0159556 0.0994817 -0.1234503 0.1097117 external PRESSURE = -1.8507596 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 ----------------------------------------------------------------------------------------------- 0.977E+02 -.318E+02 -.106E+03 -.966E+02 0.305E+02 0.102E+03 -.110E+01 0.136E+01 0.332E+01 -.176E-03 -.387E-04 0.768E-05 0.572E+02 0.183E+03 0.250E+02 -.568E+02 -.180E+03 -.247E+02 -.321E+00 -.306E+01 -.349E+00 -.112E-03 -.136E-03 -.963E-04 0.154E+03 0.112E+03 0.252E+02 -.152E+03 -.110E+03 -.250E+02 -.175E+01 -.253E+01 -.235E+00 -.512E-04 0.305E-04 0.425E-05 -.136E+03 -.293E+02 -.101E+03 0.134E+03 0.294E+02 0.980E+02 0.235E+01 -.137E+00 0.269E+01 0.313E-04 -.147E-03 -.339E-04 0.764E+02 -.595E+02 -.104E+03 -.735E+02 0.594E+02 0.103E+03 -.302E+01 0.145E+00 0.874E+00 0.421E-03 -.195E-03 0.144E-03 0.543E+02 -.148E+03 -.607E+02 -.522E+02 0.147E+03 0.594E+02 -.213E+01 0.171E+01 0.133E+01 0.137E-03 -.116E-03 0.821E-04 0.824E+02 0.549E+02 -.177E+01 -.848E+02 -.567E+02 0.290E+00 0.229E+01 0.178E+01 0.142E+01 -.130E-03 -.477E-04 -.394E-04 0.116E+03 0.223E+02 -.193E+02 -.116E+03 -.252E+02 0.212E+02 0.391E-01 0.300E+01 -.188E+01 -.750E-04 -.869E-04 0.422E-05 -.212E+02 -.161E+03 0.227E+02 0.227E+02 0.163E+03 -.243E+02 -.156E+01 -.213E+01 0.158E+01 -.657E-03 0.312E-03 -.139E-03 -.551E+02 0.101E+03 0.771E+02 0.568E+02 -.101E+03 -.773E+02 -.183E+01 0.470E+00 0.140E+00 0.533E-03 -.729E-03 -.183E-03 0.151E+02 0.162E+03 -.788E+02 -.153E+02 -.165E+03 0.800E+02 0.154E+00 0.207E+01 -.977E+00 -.944E-04 -.581E-03 0.373E-03 -.447E+02 -.501E+02 -.478E+02 0.426E+02 0.530E+02 0.489E+02 0.215E+01 -.292E+01 -.980E+00 0.305E-03 -.470E-03 0.893E-04 -.386E+02 -.895E+02 -.548E+02 0.370E+02 0.891E+02 0.573E+02 0.170E+01 0.542E+00 -.250E+01 0.420E-04 -.132E-03 0.290E-04 -.205E+03 0.104E+03 0.505E+02 0.207E+03 -.106E+03 -.521E+02 -.222E+01 0.211E+01 0.154E+01 -.484E-03 -.567E-03 0.278E-04 0.521E+02 0.989E+02 0.879E+02 -.541E+02 -.993E+02 -.896E+02 0.185E+01 0.436E+00 0.171E+01 0.101E-02 -.410E-03 0.258E-03 0.740E+02 0.112E+03 -.995E+02 -.755E+02 -.112E+03 0.102E+03 0.161E+01 0.251E+00 -.203E+01 0.461E-03 -.157E-03 -.842E-03 -.837E+02 -.528E+02 0.266E+03 0.119E+03 0.470E+02 -.278E+03 -.350E+02 0.581E+01 0.117E+02 -.155E-03 -.907E-04 -.267E-03 0.773E+02 -.616E+02 -.104E+03 -.845E+02 0.596E+02 0.121E+03 0.715E+01 0.201E+01 -.175E+02 -.664E-03 -.582E-05 -.610E-04 0.649E+02 -.114E+03 0.242E+03 -.309E+02 0.106E+03 -.241E+03 -.340E+02 0.862E+01 -.151E+01 -.574E-04 -.152E-03 -.795E-04 0.233E+03 -.228E+03 -.552E+02 -.217E+03 0.262E+03 0.476E+02 -.159E+02 -.337E+02 0.750E+01 -.118E-03 -.135E-03 0.141E-03 -.114E+02 0.154E+02 0.285E+03 -.835E+01 -.425E+02 -.301E+03 0.198E+02 0.271E+02 0.161E+02 0.476E-03 -.327E-03 -.230E-04 -.216E+03 0.479E+02 -.781E+02 0.222E+03 -.462E+02 0.922E+02 -.640E+01 -.176E+01 -.141E+02 -.274E-04 -.916E-03 -.380E-04 -.894E+02 -.112E+03 0.252E+03 0.805E+02 0.790E+02 -.258E+03 0.885E+01 0.335E+02 0.540E+01 0.151E-03 -.260E-03 -.448E-04 -.306E+03 -.178E+03 -.250E+02 0.332E+03 0.166E+03 0.762E+00 -.262E+02 0.124E+02 0.244E+02 -.657E-04 -.246E-03 -.153E-04 -.646E+01 0.537E+02 -.122E+02 0.628E+01 -.550E+02 0.130E+02 0.270E+00 0.133E+01 -.855E+00 -.326E-03 -.468E-03 -.125E-04 0.954E+02 0.425E+02 -.203E+03 -.942E+02 -.581E+02 0.206E+03 -.130E+01 0.157E+02 -.346E+01 -.150E-03 -.367E-04 0.411E-03 0.959E+00 -.131E+03 0.838E+02 -.171E+02 0.133E+03 -.932E+02 0.163E+02 -.239E+01 0.949E+01 0.117E-02 -.218E-04 0.250E-03 -.380E+02 0.126E+03 0.141E+01 0.368E+02 -.126E+03 -.106E+01 0.124E+01 0.388E+00 -.311E+00 0.475E-03 -.726E-03 -.332E-03 -.672E+02 0.796E+02 -.211E+03 0.539E+02 -.851E+02 0.217E+03 0.133E+02 0.534E+01 -.620E+01 0.509E-04 -.175E-03 -.762E-03 -.728E+02 0.181E+03 0.997E+02 0.592E+02 -.182E+03 -.105E+03 0.136E+02 0.571E+00 0.543E+01 -.160E-03 0.333E-03 0.194E-03 0.439E+02 0.273E+02 -.722E+02 -.455E+02 -.300E+02 0.765E+02 0.162E+01 0.266E+01 -.424E+01 -.493E-04 -.287E-05 0.218E-04 0.862E+01 -.741E+02 -.422E+02 -.745E+01 0.790E+02 0.440E+02 -.118E+01 -.485E+01 -.176E+01 -.423E-04 0.141E-05 0.180E-04 0.444E+02 -.504E+02 0.761E+02 -.504E+02 0.541E+02 -.799E+02 0.602E+01 -.376E+01 0.380E+01 -.741E-05 -.173E-04 -.270E-04 0.268E+02 0.633E+02 -.495E+02 -.276E+02 -.657E+02 0.543E+02 0.756E+00 0.233E+01 -.480E+01 -.271E-04 -.383E-04 -.153E-04 -.361E+02 0.604E+02 0.334E+02 0.407E+02 -.623E+02 -.354E+02 -.464E+01 0.192E+01 0.197E+01 -.236E-04 -.534E-04 -.303E-04 0.495E+02 0.582E+02 0.412E+02 -.533E+02 -.598E+02 -.445E+02 0.385E+01 0.167E+01 0.330E+01 -.917E-05 -.290E-04 -.185E-04 0.718E+02 0.139E+02 0.470E+02 -.757E+02 -.134E+02 -.507E+02 0.388E+01 -.595E+00 0.368E+01 -.137E-04 0.620E-06 -.421E-05 0.569E+02 0.402E+02 -.477E+02 -.592E+02 -.419E+02 0.522E+02 0.230E+01 0.174E+01 -.452E+01 -.209E-04 0.725E-05 0.156E-04 0.341E+01 0.681E+02 0.275E+02 -.182E+00 -.721E+02 -.292E+02 -.321E+01 0.399E+01 0.174E+01 -.141E-04 0.787E-06 -.804E-05 0.651E+02 -.607E+02 0.928E+02 -.698E+02 0.648E+02 -.985E+02 0.467E+01 -.405E+01 0.566E+01 -.121E-04 -.158E-04 -.247E-04 0.113E+03 0.212E+01 -.443E+02 -.121E+03 -.420E+01 0.477E+02 0.742E+01 0.205E+01 -.330E+01 -.619E-04 -.271E-04 0.472E-04 -.108E+02 -.351E+02 0.490E+02 0.119E+02 0.361E+02 -.520E+02 -.108E+01 -.902E+00 0.288E+01 -.671E-04 0.579E-04 -.129E-03 0.849E+01 -.626E+02 -.281E+02 -.853E+01 0.650E+02 0.299E+02 0.507E-01 -.242E+01 -.190E+01 -.725E-04 0.106E-03 0.507E-04 -.143E+02 0.388E+02 -.928E+01 0.161E+02 -.410E+02 0.111E+02 -.164E+01 0.202E+01 -.171E+01 0.217E-03 -.196E-03 0.684E-04 -.670E+01 0.257E+02 0.555E+02 0.676E+01 -.266E+02 -.583E+02 -.134E+00 0.897E+00 0.291E+01 0.840E-04 -.148E-03 -.160E-03 0.261E+02 0.601E+02 -.208E+01 -.281E+02 -.621E+02 0.872E+00 0.193E+01 0.207E+01 0.122E+01 -.363E-04 -.124E-03 -.578E-05 -.169E+02 0.435E+02 -.318E+02 0.193E+02 -.448E+02 0.330E+02 -.246E+01 0.144E+01 -.123E+01 0.788E-04 -.122E-03 0.733E-04 0.859E+02 -.189E+02 -.259E+02 -.925E+02 0.211E+02 0.248E+02 0.669E+01 -.222E+01 0.116E+01 -.124E-03 0.252E-04 0.449E-04 -.179E+02 -.441E+02 -.784E+02 0.213E+02 0.484E+02 0.831E+02 -.330E+01 -.431E+01 -.471E+01 0.301E-04 0.519E-04 0.125E-03 -.508E+02 -.324E+02 0.601E+02 0.567E+02 0.340E+02 -.641E+02 -.581E+01 -.154E+01 0.389E+01 0.405E-03 0.811E-04 -.201E-03 0.253E+01 -.586E+02 -.595E+02 -.213E+01 0.621E+02 0.660E+02 -.360E+00 -.337E+01 -.634E+01 0.141E-03 0.196E-03 0.340E-03 -.207E+02 -.107E+02 -.855E+02 0.201E+02 0.109E+02 0.908E+02 0.700E+00 -.641E-01 -.521E+01 0.664E-05 -.251E-04 0.947E-06 -.947E+02 0.150E+02 -.740E+01 0.996E+02 -.166E+02 0.660E+01 -.496E+01 0.166E+01 0.811E+00 -.192E-04 -.415E-04 -.122E-04 -.386E+02 -.601E+02 0.787E+02 0.419E+02 0.667E+02 -.820E+02 -.332E+01 -.656E+01 0.334E+01 0.614E-04 -.213E-04 -.222E-04 0.122E+02 -.808E+01 -.830E+02 -.121E+02 0.746E+01 0.883E+02 -.255E-01 0.590E+00 -.535E+01 0.669E-04 -.403E-04 0.311E-04 0.411E+02 0.287E+02 0.167E+01 -.442E+02 -.328E+02 -.371E+01 0.285E+01 0.410E+01 0.214E+01 0.162E-03 -.781E-04 0.668E-04 0.434E+02 -.630E+02 -.816E+01 -.459E+02 0.675E+02 0.701E+01 0.248E+01 -.457E+01 0.116E+01 0.897E-04 -.339E-06 0.502E-04 0.113E+02 -.819E+02 0.140E+02 -.115E+02 0.868E+02 -.162E+02 0.181E+00 -.494E+01 0.210E+01 0.216E-04 -.240E-04 0.201E-04 0.407E+01 -.357E+02 -.733E+02 -.381E+01 0.363E+02 0.786E+02 -.249E+00 -.578E+00 -.532E+01 0.229E-04 -.172E-04 0.389E-04 0.622E+02 -.149E+02 -.305E+00 -.669E+02 0.126E+02 -.772E+00 0.478E+01 0.228E+01 0.106E+01 0.430E-04 -.103E-04 0.231E-04 -.326E+02 -.887E+02 0.876E+02 0.343E+02 0.949E+02 -.926E+02 -.176E+01 -.627E+01 0.509E+01 0.218E-04 -.259E-04 -.344E-04 -.367E+02 -.882E+02 -.729E+02 0.370E+02 0.938E+02 0.785E+02 -.299E+00 -.576E+01 -.579E+01 -.797E-05 -.143E-04 0.338E-04 -.465E+02 0.150E+02 0.515E+02 0.472E+02 -.151E+02 -.545E+02 -.698E+00 0.154E+00 0.298E+01 -.700E-04 -.138E-03 0.823E-04 -.713E+02 0.264E+02 -.192E+02 0.737E+02 -.273E+02 0.209E+02 -.242E+01 0.857E+00 -.171E+01 -.124E-03 -.691E-04 -.741E-04 0.368E+02 0.441E+02 0.248E-01 -.393E+02 -.454E+02 0.935E+00 0.261E+01 0.133E+01 -.968E+00 0.272E-03 0.621E-06 -.227E-04 0.639E+01 0.133E+01 0.525E+02 -.692E+01 0.448E+00 -.549E+02 0.550E+00 -.177E+01 0.249E+01 0.179E-03 -.173E-03 0.145E-03 0.366E+02 -.215E+01 -.281E+02 -.390E+02 0.416E+01 0.283E+02 0.235E+01 -.199E+01 -.236E+00 0.164E-03 -.936E-04 -.642E-04 0.176E+02 0.577E+02 -.249E+02 -.186E+02 -.606E+02 0.252E+02 0.108E+01 0.289E+01 -.379E+00 0.120E-03 0.504E-04 -.152E-03 -.281E+02 -.579E+02 -.546E+02 0.294E+02 0.648E+02 0.563E+02 -.128E+01 -.690E+01 -.159E+01 0.129E-04 -.304E-04 -.917E-04 -.760E+02 0.570E+02 -.450E+02 0.816E+02 -.611E+02 0.464E+02 -.566E+01 0.410E+01 -.148E+01 0.215E-05 -.198E-04 -.122E-03 -.699E+02 0.122E+02 0.653E+02 0.749E+02 -.108E+02 -.701E+02 -.510E+01 -.146E+01 0.482E+01 -.330E-03 -.338E-04 0.355E-03 -.342E+02 0.844E+02 -.318E+02 0.361E+02 -.901E+02 0.361E+02 -.187E+01 0.556E+01 -.422E+01 -.128E-03 0.429E-03 -.227E-03 ----------------------------------------------------------------------------------------------- 0.348E+02 -.554E+02 -.332E+02 0.995E-13 0.341E-12 -.284E-13 -.348E+02 0.554E+02 0.333E+02 0.270E-02 -.732E-02 -.749E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.33234 10.55291 4.77851 0.035195 -0.012469 0.009883 7.88269 7.93694 4.06830 0.012523 -0.028012 -0.001778 3.98133 9.12876 3.31026 -0.016393 -0.001286 -0.019853 19.55714 12.78870 7.40001 0.004666 0.007585 0.031519 16.70766 11.61080 7.56502 -0.114151 0.043996 -0.043303 17.98209 15.51102 7.38475 0.025806 -0.021700 0.005447 7.94405 9.80122 4.15711 -0.089997 -0.047057 -0.059733 4.93001 10.71917 3.57322 -0.021726 0.106326 -0.028274 10.67590 10.80364 5.30274 -0.016294 0.111447 0.005040 13.30101 9.48271 5.23558 -0.117222 0.105394 -0.144063 11.11387 8.45073 7.16508 -0.048390 -0.111254 0.150986 18.36450 11.50626 6.73478 0.006606 0.000649 0.088830 19.42632 14.51319 6.71738 0.056073 0.061746 -0.004073 19.22008 8.43730 6.63934 -0.012480 -0.039953 -0.003992 17.25744 6.42112 5.56922 -0.103610 0.002341 0.018538 17.10366 7.31544 8.50075 0.110613 0.074089 0.013329 8.30541 10.41374 2.66450 0.042789 0.032404 0.020640 9.13144 10.23929 5.21718 -0.096203 -0.036566 0.018903 5.65421 11.24971 2.15618 0.038649 -0.075009 0.138449 3.86671 11.93340 4.00510 0.137537 -0.023197 -0.085400 18.14751 11.67668 5.10579 0.041948 -0.007210 -0.121175 18.95621 10.00474 7.05766 0.053008 -0.063202 0.001164 19.31860 14.27704 5.06288 -0.011031 0.037963 -0.053554 20.83945 15.36954 6.94643 -0.020032 0.187344 0.157298 11.69782 9.52938 5.91650 0.092268 -0.029956 -0.074640 10.23815 9.20109 8.45393 -0.084116 0.030668 -0.088071 13.82761 11.13048 5.21324 0.192540 -0.083961 0.005866 17.84252 7.40566 6.89991 0.046231 0.058759 0.040598 18.16049 7.70191 9.80578 -0.005641 -0.093652 -0.057356 18.29564 5.16137 5.00402 0.053106 0.073931 -0.104001 5.98471 9.98841 5.65977 -0.008343 -0.013071 0.025227 6.57730 11.56855 5.13592 -0.008982 0.017958 -0.004426 7.55764 10.86736 2.22341 -0.020841 -0.016684 -0.005065 7.72039 7.46974 5.05091 0.001344 0.015861 0.010375 8.83216 7.55095 3.66590 -0.005857 0.003333 0.008325 7.08046 7.60411 3.39106 0.007152 0.002259 0.010242 3.18772 9.26136 2.55981 -0.022605 -0.012304 -0.015954 3.51092 8.78510 4.24416 -0.015379 -0.011184 0.019937 4.64202 8.32261 2.95925 0.015761 -0.002225 -0.007247 5.09446 11.71111 1.51563 -0.074840 0.062378 -0.083283 3.01751 11.66785 4.38301 -0.120921 -0.025456 0.049051 11.17139 11.20840 3.96448 -0.024952 0.015088 -0.080811 10.64998 11.97507 6.23164 0.008308 -0.043826 -0.019846 14.08178 8.52042 6.05236 0.136183 -0.153094 0.126182 13.36617 9.04171 3.80457 -0.067241 -0.008826 0.064799 10.17236 7.45700 6.57208 0.000062 0.001386 0.013504 12.30617 7.76912 7.75333 -0.046574 0.047959 -0.040885 9.28845 9.53083 8.28213 0.058969 -0.050772 -0.001638 10.70642 9.82259 9.10914 0.056609 -0.001853 0.008314 14.66388 11.34152 4.67018 0.028463 0.092997 -0.096348 13.89206 11.59509 6.11524 0.035202 0.107015 0.129862 19.40422 12.81117 8.49301 0.101919 0.048364 0.013280 20.59225 12.44726 7.22204 -0.026330 0.010959 0.010838 18.55974 12.47823 4.72280 -0.012928 0.023720 0.027789 16.72467 11.49246 8.65847 0.057478 -0.033646 -0.048983 16.13050 10.78267 7.13087 -0.263684 -0.006099 0.094214 16.20046 12.55811 7.32264 -0.030131 -0.053326 0.017291 17.95748 16.52176 6.94858 0.018993 -0.006974 -0.024462 18.04867 15.62515 8.47836 0.010897 -0.009950 0.010083 17.01399 15.03552 7.16666 0.027662 -0.033073 -0.020432 19.52538 15.02983 4.48451 -0.011099 -0.043646 0.048444 20.84592 16.04963 7.64291 0.003147 -0.136613 -0.151638 19.55494 8.33695 5.18493 0.016988 -0.010996 0.009069 20.38962 8.01690 7.46333 -0.003697 -0.046208 -0.015286 16.00038 5.77948 6.06232 0.055091 0.040997 -0.008867 17.00827 7.27536 4.37331 0.015723 0.007063 0.020216 15.97842 8.28780 8.61018 -0.025852 0.013726 -0.019262 16.60497 5.92283 8.66990 0.001894 -0.048912 0.007016 18.35136 8.67745 10.01828 0.019215 0.007425 0.017943 18.97504 7.12332 10.00511 -0.047308 0.062185 -0.011078 19.02980 5.37265 4.33043 -0.043301 -0.005464 0.032523 18.56844 4.38872 5.60338 0.011534 -0.066628 0.063762 ----------------------------------------------------------------------------------- total drift: 0.012302 -0.049313 0.017449 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4425022957 eV energy without entropy= -383.4929707052 energy(sigma->0) = -383.45932510 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.180 2 0.672 1.504 0.017 2.194 3 0.672 1.506 0.017 2.194 4 0.672 1.496 0.013 2.181 5 0.673 1.510 0.017 2.200 6 0.671 1.502 0.017 2.191 7 0.667 0.961 0.335 1.963 8 0.673 0.959 0.317 1.948 9 0.678 0.965 0.270 1.913 10 0.682 0.988 0.238 1.908 11 0.679 0.981 0.235 1.895 12 0.667 0.969 0.341 1.978 13 0.672 0.958 0.317 1.947 14 0.673 0.964 0.274 1.910 15 0.678 0.979 0.236 1.893 16 0.680 0.978 0.235 1.893 17 1.243 2.951 0.010 4.204 18 1.236 2.973 0.005 4.215 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.011 4.199 21 1.243 2.951 0.010 4.205 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.203 24 1.245 2.941 0.010 4.196 25 0.974 2.199 0.006 3.179 26 0.964 2.230 0.014 3.208 27 0.971 2.225 0.015 3.211 28 0.975 2.191 0.006 3.171 29 0.961 2.238 0.014 3.214 30 0.964 2.234 0.014 3.211 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.153 44 0.153 0.001 0.000 0.154 45 0.151 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.160 63 0.152 0.001 0.000 0.152 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 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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): 707.070 User time (sec): 631.909 System time (sec): 75.161 Elapsed time (sec): 707.743 Maximum memory used (kb): 1305076. Average memory used (kb): N/A Minor page faults: 378624 Major page faults: 0 Voluntary context switches: 12792