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 04:14:19 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.497- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.178- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.563- 48 1.02 49 1.02 11 1.73 27 0.466 0.556 0.358- 51 1.02 50 1.02 10 1.73 28 0.595 0.370 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.374 0.335- 2 1.10 35 0.294 0.378 0.243- 2 1.10 36 0.236 0.381 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.471 0.578 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.620 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.569- 5 1.10 56 0.533 0.543 0.465- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.695 0.801 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 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210380930 0.527753770 0.318282650 0.262288620 0.397491810 0.269588190 0.132111210 0.456527230 0.219628710 0.650143040 0.638261770 0.494306450 0.553956840 0.580525110 0.497011880 0.599908880 0.775230520 0.494124810 0.264253340 0.490672370 0.276434640 0.163673160 0.536218360 0.237346300 0.355658400 0.540040110 0.352623030 0.444585210 0.475333990 0.352626180 0.370046510 0.422779210 0.477130760 0.610741200 0.574407390 0.446913000 0.647538380 0.724841840 0.449371370 0.640732460 0.421616770 0.442940130 0.575784020 0.320301510 0.372397110 0.570677940 0.366084560 0.567521770 0.276793480 0.523532410 0.178439160 0.304171600 0.511127970 0.347408490 0.188118950 0.562107330 0.143026360 0.128317570 0.597278480 0.264479980 0.607716660 0.582674540 0.337240840 0.630312880 0.499553760 0.470761170 0.643376790 0.713885290 0.338911790 0.695101900 0.766261130 0.465071760 0.390330750 0.476981770 0.394256480 0.340909400 0.460619470 0.562503480 0.465795300 0.555601670 0.357647960 0.595340690 0.369501980 0.460910160 0.605882380 0.384878700 0.654371460 0.610776510 0.257542460 0.335024410 0.198732020 0.499164140 0.376753160 0.218227660 0.578603430 0.342407830 0.251324920 0.543968430 0.147871240 0.257109270 0.374474810 0.335409930 0.294011190 0.378482150 0.242801860 0.235512840 0.380502710 0.224815080 0.105600660 0.462779740 0.169573140 0.116552850 0.438844170 0.281819010 0.154477990 0.416669120 0.196018050 0.169609810 0.585221470 0.099868330 0.099925840 0.584858810 0.290438030 0.372127740 0.560004910 0.262774320 0.354589050 0.598887510 0.413776210 0.468916830 0.423355020 0.405694420 0.446857480 0.457511620 0.255945490 0.338623290 0.373651680 0.436717930 0.409591870 0.388589380 0.516206980 0.309296890 0.477094350 0.551407720 0.356913220 0.491083350 0.606424900 0.489613120 0.569668530 0.312980380 0.471277650 0.577531680 0.417913710 0.645802220 0.639617590 0.567342500 0.684206290 0.619551480 0.481870840 0.620293070 0.624750540 0.314990420 0.553919540 0.570923710 0.569198820 0.532585400 0.542780690 0.465129810 0.539137840 0.630151310 0.485192160 0.599162680 0.825658890 0.464755980 0.601979260 0.780761910 0.567066360 0.567818650 0.751111350 0.479009970 0.651246990 0.751359530 0.300958470 0.695460170 0.801215950 0.509812640 0.652224540 0.416620530 0.346173640 0.679909420 0.401254090 0.497724620 0.534019740 0.288280600 0.405225500 0.567604120 0.363100820 0.292803150 0.533427690 0.415407900 0.573833330 0.553531630 0.296605230 0.579111940 0.612448950 0.433467980 0.669243820 0.632911810 0.355840530 0.667549270 0.635388580 0.268579360 0.290724520 0.620282030 0.219682630 0.376172190 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) 0.21038093 0.52775377 0.31828265 0.26228862 0.39749181 0.26958819 0.13211121 0.45652723 0.21962871 0.65014304 0.63826177 0.49430645 0.55395684 0.58052511 0.49701188 0.59990888 0.77523052 0.49412481 0.26425334 0.49067237 0.27643464 0.16367316 0.53621836 0.23734630 0.35565840 0.54004011 0.35262303 0.44458521 0.47533399 0.35262618 0.37004651 0.42277921 0.47713076 0.61074120 0.57440739 0.44691300 0.64753838 0.72484184 0.44937137 0.64073246 0.42161677 0.44294013 0.57578402 0.32030151 0.37239711 0.57067794 0.36608456 0.56752177 0.27679348 0.52353241 0.17843916 0.30417160 0.51112797 0.34740849 0.18811895 0.56210733 0.14302636 0.12831757 0.59727848 0.26447998 0.60771666 0.58267454 0.33724084 0.63031288 0.49955376 0.47076117 0.64337679 0.71388529 0.33891179 0.69510190 0.76626113 0.46507176 0.39033075 0.47698177 0.39425648 0.34090940 0.46061947 0.56250348 0.46579530 0.55560167 0.35764796 0.59534069 0.36950198 0.46091016 0.60588238 0.38487870 0.65437146 0.61077651 0.25754246 0.33502441 0.19873202 0.49916414 0.37675316 0.21822766 0.57860343 0.34240783 0.25132492 0.54396843 0.14787124 0.25710927 0.37447481 0.33540993 0.29401119 0.37848215 0.24280186 0.23551284 0.38050271 0.22481508 0.10560066 0.46277974 0.16957314 0.11655285 0.43884417 0.28181901 0.15447799 0.41666912 0.19601805 0.16960981 0.58522147 0.09986833 0.09992584 0.58485881 0.29043803 0.37212774 0.56000491 0.26277432 0.35458905 0.59888751 0.41377621 0.46891683 0.42335502 0.40569442 0.44685748 0.45751162 0.25594549 0.33862329 0.37365168 0.43671793 0.40959187 0.38858938 0.51620698 0.30929689 0.47709435 0.55140772 0.35691322 0.49108335 0.60642490 0.48961312 0.56966853 0.31298038 0.47127765 0.57753168 0.41791371 0.64580222 0.63961759 0.56734250 0.68420629 0.61955148 0.48187084 0.62029307 0.62475054 0.31499042 0.55391954 0.57092371 0.56919882 0.53258540 0.54278069 0.46512981 0.53913784 0.63015131 0.48519216 0.59916268 0.82565889 0.46475598 0.60197926 0.78076191 0.56706636 0.56781865 0.75111135 0.47900997 0.65124699 0.75135953 0.30095847 0.69546017 0.80121595 0.50981264 0.65222454 0.41662053 0.34617364 0.67990942 0.40125409 0.49772462 0.53401974 0.28828060 0.40522550 0.56760412 0.36310082 0.29280315 0.53342769 0.41540790 0.57383333 0.55353163 0.29660523 0.57911194 0.61244895 0.43346798 0.66924382 0.63291181 0.35584053 0.66754927 0.63538858 0.26857936 0.29072452 0.62028203 0.21968263 0.37617219 position of ions in cartesian coordinates (Angst): 6.31142790 10.55507540 4.77423975 7.86865860 7.94983620 4.04382285 3.96333630 9.13054460 3.29443065 19.50429120 12.76523540 7.41459675 16.61870520 11.61050220 7.45517820 17.99726640 15.50461040 7.41187215 7.92760020 9.81344740 4.14651960 4.91019480 10.72436720 3.56019450 10.66975200 10.80080220 5.28934545 13.33755630 9.50667980 5.28939270 11.10139530 8.45558420 7.15696140 18.32223600 11.48814780 6.70369500 19.42615140 14.49683680 6.74057055 19.22197380 8.43233540 6.64410195 17.27352060 6.40603020 5.58595665 17.12033820 7.32169120 8.51282655 8.30380440 10.47064820 2.67658740 9.12514800 10.22255940 5.21112735 5.64356850 11.24214660 2.14539540 3.84952710 11.94556960 3.96719970 18.23149980 11.65349080 5.05861260 18.90938640 9.99107520 7.06141755 19.30130370 14.27770580 5.08367685 20.85305700 15.32522260 6.97607640 11.70992250 9.53963540 5.91384720 10.22728200 9.21238940 8.43755220 13.97385900 11.11203340 5.36471940 17.86022070 7.39003960 6.91365240 18.17647140 7.69757400 9.81557190 18.32329530 5.15084920 5.02536615 5.96196060 9.98328280 5.65129740 6.54682980 11.57206860 5.13611745 7.53974760 10.87936860 2.21806860 7.71327810 7.48949620 5.03114895 8.82033570 7.56964300 3.64202790 7.06538520 7.61005420 3.37222620 3.16801980 9.25559480 2.54359710 3.49658550 8.77688340 4.22728515 4.63433970 8.33338240 2.94027075 5.08829430 11.70442940 1.49802495 2.99777520 11.69717620 4.35657045 11.16383220 11.20009820 3.94161480 10.63767150 11.97775020 6.20664315 14.06750490 8.46710040 6.08541630 13.40572440 9.15023240 3.83918235 10.15869870 7.47303360 6.55076895 12.28775610 7.77178760 7.74310470 9.27890670 9.54188700 8.27111580 10.70739660 9.82166700 9.09637350 14.68839360 11.39337060 4.69470570 14.13832950 11.55063360 6.26870565 19.37406660 12.79235180 8.51013750 20.52618870 12.39102960 7.22806260 18.60879210 12.49501080 4.72485630 16.61758620 11.41847420 8.53798230 15.97756200 10.85561380 6.97694715 16.17413520 12.60302620 7.27788240 17.97488040 16.51317780 6.97133970 18.05937780 15.61523820 8.50599540 17.03455950 15.02222700 7.18514955 19.53740970 15.02719060 4.51437705 20.86380510 16.02431900 7.64718960 19.56673620 8.33241060 5.19260460 20.39728260 8.02508180 7.46586930 16.02059220 5.76561200 6.07838250 17.02812360 7.26201640 4.39204725 16.00283070 8.30815800 8.60749995 16.60594890 5.93210460 8.68667910 18.37346850 8.66935960 10.03865730 18.98735430 7.11681060 10.01323905 19.06165740 5.37158720 4.36086780 18.60846090 4.39365260 5.64258285 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2385 Maximum index for augmentation-charges 1428 (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) : 0.1449320E+04 (-0.4420049E+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 = 14400.74832371 -Hartree energ DENC = -19918.76602312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92718423 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00998725 eigenvalues EBANDS = -1102.44987558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.31954866 eV energy without entropy = 1449.30956142 energy(sigma->0) = 1449.31621958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224231E+04 (-0.1149391E+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 = 14400.74832371 -Hartree energ DENC = -19918.76602312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92718423 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05508715 eigenvalues EBANDS = -2326.72558151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.08894264 eV energy without entropy = 225.03385549 energy(sigma->0) = 225.07058025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5875269E+03 (-0.5842331E+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 = 14400.74832371 -Hartree energ DENC = -19918.76602312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92718423 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02195203 eigenvalues EBANDS = -2914.21929990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.43791087 eV energy without entropy = -362.45986290 energy(sigma->0) = -362.44522822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7086877E+02 (-0.7060863E+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 = 14400.74832371 -Hartree energ DENC = -19918.76602312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92718423 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927165 eigenvalues EBANDS = -2985.10539294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30668429 eV energy without entropy = -433.34595594 energy(sigma->0) = -433.31977484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1586765E+01 (-0.1584334E+01) number of electron 184.0000078 magnetization augmentation part 8.2836338 magnetization Broyden mixing: rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01 rms(prec ) = 0.44196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -19918.76602312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92718423 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03950866 eigenvalues EBANDS = -2986.69239480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89344914 eV energy without entropy = -434.93295781 energy(sigma->0) = -434.90661870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586655E+02 (-0.1475825E+02) number of electron 184.0000064 magnetization augmentation part 6.3907690 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20347.06539422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.20503255 PAW double counting = 10122.24566958 -9976.75191124 entropy T*S EENTRO = 0.04816499 eigenvalues EBANDS = -2532.69848590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02689494 eV energy without entropy = -389.07505993 energy(sigma->0) = -389.04294993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3447849E+01 (-0.1354510E+01) number of electron 184.0000062 magnetization augmentation part 6.0988964 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2869 1.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20489.98667199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39906091 PAW double counting = 15016.92524625 -14872.15282519 entropy T*S EENTRO = 0.02809032 eigenvalues EBANDS = -2393.78197600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57904639 eV energy without entropy = -385.60713671 energy(sigma->0) = -385.58840983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1462370E+01 (-0.2254534E+00) number of electron 184.0000063 magnetization augmentation part 6.1953015 magnetization Broyden mixing: rms(total) = 0.43589E+00 rms(broyden)= 0.43581E+00 rms(prec ) = 0.45519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.2673 1.0725 1.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20563.29540355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36405446 PAW double counting = 17228.01296685 -17083.45022401 entropy T*S EENTRO = 0.03594976 eigenvalues EBANDS = -2322.77404901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11667619 eV energy without entropy = -384.15262595 energy(sigma->0) = -384.12865945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5413562E+00 (-0.1626088E+00) number of electron 184.0000062 magnetization augmentation part 6.1680221 magnetization Broyden mixing: rms(total) = 0.13017E+00 rms(broyden)= 0.13003E+00 rms(prec ) = 0.14858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 2.2896 1.1063 0.9365 0.9365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20645.70908695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52815754 PAW double counting = 18915.56225203 -18771.30664048 entropy T*S EENTRO = 0.01945848 eigenvalues EBANDS = -2243.65948989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57531997 eV energy without entropy = -383.59477845 energy(sigma->0) = -383.58180613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7849711E-01 (-0.1839426E-01) number of electron 184.0000062 magnetization augmentation part 6.1589155 magnetization Broyden mixing: rms(total) = 0.91023E-01 rms(broyden)= 0.90944E-01 rms(prec ) = 0.10760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 2.2996 1.1549 0.9887 0.9122 0.9122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20663.24874614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98834785 PAW double counting = 18984.54939835 -18840.26509412 entropy T*S EENTRO = 0.03569167 eigenvalues EBANDS = -2226.54644976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49682286 eV energy without entropy = -383.53251453 energy(sigma->0) = -383.50872008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2915198E-01 (-0.1178073E-01) number of electron 184.0000062 magnetization augmentation part 6.1548036 magnetization Broyden mixing: rms(total) = 0.77774E-01 rms(broyden)= 0.77673E-01 rms(prec ) = 0.94552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2108 2.2030 1.4571 1.1143 1.1143 0.8333 0.5426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20675.67905052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24258194 PAW double counting = 19005.29250592 -18860.97023001 entropy T*S EENTRO = 0.04360553 eigenvalues EBANDS = -2214.38711304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46767088 eV energy without entropy = -383.51127641 energy(sigma->0) = -383.48220606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.8468487E-02 (-0.2451339E-01) number of electron 184.0000063 magnetization augmentation part 6.1577170 magnetization Broyden mixing: rms(total) = 0.84692E-01 rms(broyden)= 0.84514E-01 rms(prec ) = 0.97148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 2.0801 1.8565 1.0589 1.0589 0.7811 0.7811 0.3918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20689.71646991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45116083 PAW double counting = 18982.91483054 -18838.54071860 entropy T*S EENTRO = 0.04013297 eigenvalues EBANDS = -2200.59816753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45920239 eV energy without entropy = -383.49933536 energy(sigma->0) = -383.47258005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1436128E-01 (-0.1514401E-01) number of electron 184.0000063 magnetization augmentation part 6.1527373 magnetization Broyden mixing: rms(total) = 0.76135E-01 rms(broyden)= 0.75883E-01 rms(prec ) = 0.88729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 2.0772 2.0772 1.0969 1.0969 0.8678 0.8678 0.4233 0.4233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20697.79575447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60471099 PAW double counting = 18980.96319993 -18836.57503467 entropy T*S EENTRO = 0.04464093 eigenvalues EBANDS = -2192.67663313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44484111 eV energy without entropy = -383.48948205 energy(sigma->0) = -383.45972142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1210484E-01 (-0.1005012E-01) number of electron 184.0000063 magnetization augmentation part 6.1527926 magnetization Broyden mixing: rms(total) = 0.58045E-01 rms(broyden)= 0.57864E-01 rms(prec ) = 0.68214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 2.5673 2.5673 1.0631 1.0631 1.0005 1.0005 0.6749 0.4362 0.4362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20707.70160649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76351757 PAW double counting = 18978.26755395 -18833.85728500 entropy T*S EENTRO = 0.04476781 eigenvalues EBANDS = -2182.93971342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43273627 eV energy without entropy = -383.47750408 energy(sigma->0) = -383.44765887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3923466E-02 (-0.1942974E-02) number of electron 184.0000062 magnetization augmentation part 6.1495751 magnetization Broyden mixing: rms(total) = 0.53299E-01 rms(broyden)= 0.53069E-01 rms(prec ) = 0.61236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 2.9774 2.5702 0.9570 0.9570 1.0919 1.0919 1.0111 0.4677 0.4677 0.4058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20725.52238711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01268333 PAW double counting = 18946.80674405 -18802.35723948 entropy T*S EENTRO = 0.04496151 eigenvalues EBANDS = -2165.40360440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42881281 eV energy without entropy = -383.47377431 energy(sigma->0) = -383.44379997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1363236E-03 (-0.4066331E-02) number of electron 184.0000062 magnetization augmentation part 6.1494703 magnetization Broyden mixing: rms(total) = 0.18836E-01 rms(broyden)= 0.18680E-01 rms(prec ) = 0.24575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1843 3.2498 2.5142 0.9664 0.9664 1.0983 1.0983 0.9897 0.8159 0.4735 0.4735 0.3816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20733.39040373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11972177 PAW double counting = 18942.39978432 -18797.94244314 entropy T*S EENTRO = 0.04413730 eigenvalues EBANDS = -2157.64950231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42867648 eV energy without entropy = -383.47281378 energy(sigma->0) = -383.44338891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6399017E-02 (-0.2975417E-03) number of electron 184.0000062 magnetization augmentation part 6.1483334 magnetization Broyden mixing: rms(total) = 0.15085E-01 rms(broyden)= 0.15081E-01 rms(prec ) = 0.19794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 3.7097 2.4602 1.0146 1.0146 1.2215 1.2215 1.2730 0.8759 0.8759 0.4668 0.4668 0.3859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20738.94215493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16851939 PAW double counting = 18932.88694135 -18788.42652585 entropy T*S EENTRO = 0.04453108 eigenvalues EBANDS = -2152.15641585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43507550 eV energy without entropy = -383.47960658 energy(sigma->0) = -383.44991919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1222322E-01 (-0.3176904E-03) number of electron 184.0000062 magnetization augmentation part 6.1470163 magnetization Broyden mixing: rms(total) = 0.12118E-01 rms(broyden)= 0.12055E-01 rms(prec ) = 0.14793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 4.4223 2.5094 2.2191 1.0368 1.0368 1.1561 1.0002 1.0002 0.8453 0.8453 0.4679 0.4679 0.3862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20747.85213760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23183794 PAW double counting = 18922.00713794 -18777.54520454 entropy T*S EENTRO = 0.04570062 eigenvalues EBANDS = -2143.32466238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44729872 eV energy without entropy = -383.49299934 energy(sigma->0) = -383.46253226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9745925E-02 (-0.2403528E-03) number of electron 184.0000062 magnetization augmentation part 6.1474257 magnetization Broyden mixing: rms(total) = 0.86582E-02 rms(broyden)= 0.86453E-02 rms(prec ) = 0.10355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 4.6975 2.4721 2.3975 1.0522 1.0522 1.1917 1.0241 1.0241 0.8999 0.8999 0.6605 0.4669 0.4669 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20753.48909608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25002693 PAW double counting = 18913.98094873 -18769.51716123 entropy T*S EENTRO = 0.04770032 eigenvalues EBANDS = -2137.71949262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45704465 eV energy without entropy = -383.50474497 energy(sigma->0) = -383.47294476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5170112E-02 (-0.1172145E-03) number of electron 184.0000062 magnetization augmentation part 6.1476062 magnetization Broyden mixing: rms(total) = 0.87071E-02 rms(broyden)= 0.86952E-02 rms(prec ) = 0.10294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 4.7740 2.5196 2.3893 1.0587 1.0587 1.1050 1.0302 1.0302 0.8096 0.8096 0.6944 0.6944 0.4679 0.4679 0.3863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20754.88911098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24913981 PAW double counting = 18916.69944354 -18772.23538297 entropy T*S EENTRO = 0.04946611 eigenvalues EBANDS = -2136.32579958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46221476 eV energy without entropy = -383.51168087 energy(sigma->0) = -383.47870346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2766810E-03 (-0.2164383E-04) number of electron 184.0000062 magnetization augmentation part 6.1475936 magnetization Broyden mixing: rms(total) = 0.97693E-02 rms(broyden)= 0.97673E-02 rms(prec ) = 0.11364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 4.7730 2.5223 2.3880 1.0609 1.0609 1.1046 1.0299 1.0299 0.8095 0.8095 0.6994 0.6994 0.4678 0.4678 0.3864 0.0297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20755.01889158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25012064 PAW double counting = 18917.28971410 -18772.82570854 entropy T*S EENTRO = 0.04980467 eigenvalues EBANDS = -2136.19756003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46249144 eV energy without entropy = -383.51229611 energy(sigma->0) = -383.47909300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) : 0.8591400E-05 (-0.1106980E-05) number of electron 184.0000062 magnetization augmentation part 6.1475936 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.74832371 -Hartree energ DENC = -20755.01857691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24989954 PAW double counting = 18917.16071657 -18772.69670414 entropy T*S EENTRO = 0.04973674 eigenvalues EBANDS = -2136.19758395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46248285 eV energy without entropy = -383.51221959 energy(sigma->0) = 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---------------------------------------- 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 4988.34907 3986.28997 5426.09649 643.95529 -455.70108 1345.80977 Hartree 6966.26534 6120.59422 7671.74564 545.53400 -384.43380 1297.54413 E(xc) -723.83881 -724.13485 -723.93144 0.26333 -0.29847 -0.07247 Local -13945.85176-12096.08155-15065.38805 -1182.01656 818.61656 -2645.57276 n-local -65.38082 -62.87577 -64.60347 -0.01725 -0.16719 -1.33872 augment 10.95231 10.20111 10.07332 -0.35478 1.45696 -0.04268 Kinetic 2746.38729 2742.24846 2721.97064 -6.98744 20.58590 4.15822 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3546284 -10.9956565 -11.2741220 0.3765978 0.0588885 0.4854918 in kB -1.8433279 -1.9574435 -2.0070158 0.0670418 0.0104833 0.0864271 external PRESSURE = -1.9359291 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 -.311E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.118E+01 0.136E+01 0.328E+01 0.215E-01 -.530E-02 0.106E-01 0.567E+02 0.183E+03 0.274E+02 -.564E+02 -.180E+03 -.272E+02 -.316E+00 -.301E+01 -.284E+00 0.202E-01 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-.133E+01 -.688E+01 -.167E+01 0.640E-02 0.480E-01 0.130E-01 -.762E+02 0.573E+02 -.450E+02 0.818E+02 -.615E+02 0.465E+02 -.568E+01 0.414E+01 -.148E+01 0.377E-01 -.271E-01 0.111E-01 -.704E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.514E+01 -.153E+01 0.478E+01 0.700E-02 -.307E-02 -.121E-01 -.352E+02 0.834E+02 -.329E+02 0.371E+02 -.888E+02 0.372E+02 -.194E+01 0.540E+01 -.430E+01 0.272E-02 -.160E-01 -.154E-02 ----------------------------------------------------------------------------------------------- 0.387E+02 -.582E+02 -.316E+02 0.355E-13 0.213E-12 0.412E-12 -.383E+02 0.580E+02 0.320E+02 -.401E+00 0.192E+00 -.431E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.31143 10.55508 4.77424 -0.010926 0.000530 -0.008678 7.86866 7.94984 4.04382 -0.001724 0.000329 -0.000046 3.96334 9.13054 3.29443 -0.001925 0.002036 -0.000772 19.50429 12.76524 7.41460 0.016861 -0.005523 0.004198 16.61871 11.61050 7.45518 0.021612 -0.006350 0.011088 17.99727 15.50461 7.41187 0.004147 -0.003520 -0.005363 7.92760 9.81345 4.14652 0.000121 0.002871 0.004665 4.91019 10.72437 3.56019 0.001954 0.007092 -0.001632 10.66975 10.80080 5.28935 0.004099 0.011738 -0.001314 13.33756 9.50668 5.28939 -0.003209 0.000638 -0.030222 11.10140 8.45558 7.15696 0.010137 -0.009334 -0.024956 18.32224 11.48815 6.70370 -0.010713 0.012025 -0.001450 19.42615 14.49684 6.74057 0.004454 -0.004891 -0.003080 19.22197 8.43234 6.64410 -0.014477 -0.011925 -0.022293 17.27352 6.40603 5.58596 0.020310 -0.030769 -0.021764 17.12034 7.32169 8.51283 -0.021920 -0.012478 -0.100791 8.30380 10.47065 2.67659 -0.003342 -0.012413 -0.001140 9.12515 10.22256 5.21113 -0.000981 0.006206 -0.001681 5.64357 11.24215 2.14540 -0.001914 -0.000931 0.005081 3.84953 11.94557 3.96720 0.003630 -0.006605 -0.000107 18.23150 11.65349 5.05861 -0.006584 0.003704 0.020473 18.90939 9.99108 7.06142 0.023959 0.003653 0.018170 19.30130 14.27771 5.08368 0.008885 0.010415 0.001421 20.85306 15.32522 6.97608 0.003933 0.025506 0.004512 11.70992 9.53964 5.91385 -0.006666 0.006126 -0.015236 10.22728 9.21239 8.43755 0.000181 -0.010772 -0.006174 13.97386 11.11203 5.36472 -0.028593 -0.034840 -0.026117 17.86022 7.39004 6.91365 0.001205 0.019930 0.074696 18.17647 7.69757 9.81557 0.030808 0.007056 0.034435 18.32330 5.15085 5.02537 -0.001017 0.018223 0.000701 5.96196 9.98328 5.65130 0.003988 0.003088 -0.000776 6.54683 11.57207 5.13612 0.003094 -0.004491 -0.003762 7.53975 10.87937 2.21807 -0.000730 -0.005177 -0.001899 7.71328 7.48950 5.03115 -0.002969 -0.001563 -0.003833 8.82034 7.56964 3.64203 -0.005015 -0.006061 0.002467 7.06539 7.61005 3.37223 0.001334 -0.005697 0.003022 3.16802 9.25559 2.54360 0.000950 -0.000052 0.000450 3.49659 8.77688 4.22729 -0.001148 0.001265 -0.000583 4.63434 8.33338 2.94027 -0.004359 -0.001247 0.000661 5.08829 11.70443 1.49802 -0.006494 0.004470 -0.003480 2.99778 11.69718 4.35657 -0.003863 -0.006272 0.003952 11.16383 11.20010 3.94161 -0.009911 -0.000695 0.006939 10.63767 11.97775 6.20664 -0.003303 -0.011729 -0.006502 14.06750 8.46710 6.08542 -0.001586 0.025548 -0.020773 13.40572 9.15023 3.83918 -0.020176 -0.018990 0.017512 10.15870 7.47303 6.55077 -0.008213 -0.011936 0.001974 12.28776 7.77179 7.74310 -0.000680 -0.003134 0.005018 9.27891 9.54189 8.27112 -0.018490 0.003423 0.002129 10.70740 9.82167 9.09637 0.002130 0.014675 0.014789 14.68839 11.39337 4.69471 -0.020833 0.001743 0.026070 14.13833 11.55063 6.26871 -0.032453 0.018717 -0.066869 19.37407 12.79235 8.51014 0.024280 0.011466 0.001478 20.52619 12.39103 7.22806 0.025517 0.019293 0.008014 18.60879 12.49501 4.72486 -0.010840 -0.006616 0.007318 16.61759 11.41847 8.53798 0.031498 0.014588 0.016164 15.97756 10.85561 6.97695 -0.001595 -0.003302 0.046883 16.17414 12.60303 7.27788 0.005134 -0.025106 0.013605 17.97488 16.51318 6.97134 -0.000632 0.003483 -0.002680 18.05938 15.61524 8.50600 0.004354 0.000650 -0.003401 17.03456 15.02223 7.18515 0.001279 0.001501 -0.002298 19.53741 15.02719 4.51438 0.000019 -0.004093 -0.003851 20.86381 16.02432 7.64719 0.001828 0.000892 -0.003419 19.56674 8.33241 5.19260 0.007471 -0.002003 0.002270 20.39728 8.02508 7.46587 0.006566 -0.007100 0.010922 16.02059 5.76561 6.07838 -0.003042 0.004601 0.005646 17.02812 7.26202 4.39205 -0.001129 0.008224 -0.004038 16.00283 8.30816 8.60750 0.010913 -0.011970 0.014043 16.60595 5.93210 8.68668 0.009132 0.004146 0.009532 18.37347 8.66936 10.03866 -0.000501 0.006931 0.000619 18.98735 7.11681 10.01324 0.000205 0.000129 0.002374 19.06166 5.37159 4.36087 -0.016578 -0.004908 0.009882 18.60846 4.39365 5.64258 -0.007459 0.005580 -0.012191 ----------------------------------------------------------------------------------- total drift: -0.002654 -0.009098 0.005972 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4624828499 eV energy without entropy= -383.5122195869 energy(sigma->0) = -383.47906176 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.179 5 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.960 0.265 1.903 10 0.679 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.962 0.336 1.964 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.680 0.980 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.192 0.006 3.171 26 0.963 2.230 0.014 3.208 27 0.966 2.234 0.014 3.213 28 0.974 2.195 0.006 3.176 29 0.962 2.244 0.014 3.220 30 0.964 2.233 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 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 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 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 598.189 User time (sec): 534.397 System time (sec): 63.793 Elapsed time (sec): 600.977 Maximum memory used (kb): 1280536. Average memory used (kb): N/A Minor page faults: 329158 Major page faults: 0 Voluntary context switches: 10852