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 10:35:23 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 0.227 0.524 0.347- 31 1.10 32 1.11 8 1.82 7 1.86 2 0.281 0.393 0.301- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.151 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.660 0.645 0.466- 52 1.10 53 1.21 12 1.94 13 1.96 5 0.574 0.576 0.541- 57 1.16 56 1.17 55 1.28 12 1.92 6 0.585 0.775 0.462- 59 1.11 60 1.11 58 1.12 13 1.97 7 0.279 0.487 0.305- 18 1.66 17 1.66 1 1.86 2 1.87 8 0.181 0.534 0.267- 20 1.67 19 1.68 1 1.82 3 1.87 9 0.364 0.531 0.379- 42 1.51 43 1.55 18 1.61 25 1.74 10 0.439 0.463 0.329- 44 1.61 45 1.69 25 1.74 27 1.87 11 0.385 0.415 0.502- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.614 0.579 0.440- 22 1.63 21 1.68 5 1.92 4 1.94 13 0.639 0.731 0.419- 23 1.69 24 1.74 4 1.96 6 1.97 14 0.627 0.424 0.413- 63 1.49 64 1.50 22 1.67 28 1.77 15 0.557 0.325 0.343- 66 1.47 65 1.50 30 1.73 28 1.82 16 0.554 0.367 0.540- 68 1.50 67 1.52 29 1.72 28 1.76 17 0.294 0.516 0.206- 33 0.98 7 1.66 18 0.311 0.516 0.387- 9 1.61 7 1.66 19 0.206 0.562 0.174- 40 0.97 8 1.68 20 0.146 0.594 0.297- 41 0.97 8 1.67 21 0.580 0.595 0.353- 54 0.98 12 1.68 22 0.634 0.504 0.443- 12 1.63 14 1.67 23 0.629 0.720 0.309- 61 0.98 13 1.69 24 0.680 0.792 0.425- 62 1.00 13 1.74 25 0.394 0.459 0.403- 10 1.74 9 1.74 11 1.75 26 0.359 0.456 0.590- 49 1.02 48 1.02 11 1.73 27 0.432 0.549 0.281- 50 1.06 10 1.87 28 0.578 0.377 0.433- 16 1.76 14 1.77 15 1.82 29 0.590 0.385 0.625- 70 1.02 69 1.03 16 1.72 30 0.591 0.261 0.304- 71 1.02 72 1.02 15 1.73 31 0.217 0.496 0.407- 1 1.10 32 0.238 0.574 0.371- 1 1.11 33 0.270 0.541 0.176- 17 0.98 34 0.275 0.370 0.366- 2 1.10 35 0.313 0.375 0.274- 2 1.10 36 0.254 0.376 0.255- 2 1.10 37 0.124 0.460 0.199- 3 1.10 38 0.135 0.437 0.312- 3 1.10 39 0.173 0.413 0.226- 3 1.10 40 0.188 0.583 0.130- 19 0.97 41 0.118 0.579 0.323- 20 0.97 42 0.373 0.553 0.284- 9 1.51 43 0.375 0.590 0.441- 9 1.55 44 0.484 0.466 0.388- 10 1.61 45 0.445 0.398 0.258- 10 1.69 46 0.353 0.360 0.482- 11 1.49 47 0.425 0.387 0.544- 11 1.49 48 0.328 0.474 0.585- 26 1.02 49 0.374 0.486 0.636- 26 1.02 50 0.457 0.579 0.312- 27 1.06 51 0.394 0.600 0.294- 52 0.653 0.653 0.537- 4 1.10 53 0.699 0.654 0.473- 4 1.21 54 0.591 0.622 0.302- 21 0.98 55 0.590 0.616 0.600- 5 1.28 56 0.566 0.525 0.575- 5 1.17 57 0.540 0.590 0.510- 5 1.16 58 0.582 0.826 0.433- 6 1.12 59 0.584 0.783 0.535- 6 1.11 60 0.552 0.752 0.447- 6 1.11 61 0.632 0.756 0.264- 23 0.98 62 0.680 0.816 0.483- 24 1.00 63 0.634 0.415 0.316- 14 1.49 64 0.664 0.395 0.467- 14 1.50 65 0.516 0.291 0.376- 15 1.50 66 0.549 0.367 0.264- 15 1.47 67 0.518 0.418 0.557- 16 1.52 68 0.536 0.299 0.549- 16 1.50 69 0.594 0.435 0.643- 29 1.03 70 0.619 0.359 0.641- 29 1.02 71 0.615 0.272 0.259- 30 1.02 72 0.600 0.221 0.343- 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) 0.226707010 0.524497050 0.346794610 0.280743640 0.393356740 0.300612100 0.150755120 0.453348330 0.248892010 0.659601560 0.644507770 0.465879080 0.573962550 0.576245950 0.540531320 0.584688110 0.774779890 0.462482260 0.279365590 0.486833950 0.305296620 0.181237070 0.533521880 0.267056010 0.363780340 0.530594730 0.378634580 0.439142890 0.463482590 0.329215360 0.384830210 0.415372830 0.501761080 0.613561890 0.579227840 0.440221630 0.639310580 0.730503550 0.418735080 0.627177660 0.423962050 0.413458710 0.557236410 0.324598270 0.343233200 0.554371920 0.367404670 0.539536350 0.294105920 0.516027370 0.205976820 0.311282930 0.515570990 0.386897290 0.206400980 0.561559490 0.174434210 0.145877020 0.593741960 0.297172980 0.580173570 0.595090060 0.352699660 0.634195140 0.503808520 0.442869420 0.629223340 0.720352160 0.309039460 0.680041010 0.792045100 0.424529090 0.394451880 0.458972770 0.402544720 0.359297480 0.455654620 0.590321130 0.431801510 0.549241160 0.281280720 0.578299210 0.376854330 0.432904200 0.590496630 0.385382180 0.625143500 0.591316290 0.261262900 0.304335350 0.217128840 0.496011980 0.406609340 0.237573200 0.574157320 0.370719830 0.270004520 0.540522750 0.176112040 0.275345220 0.370202390 0.366312100 0.312564390 0.374502960 0.273857110 0.254125510 0.376376210 0.255168720 0.124242340 0.459837860 0.199211360 0.135266590 0.436862570 0.311656950 0.172674750 0.412701310 0.226138660 0.187577810 0.582562370 0.130395130 0.118063750 0.578683830 0.322539330 0.373144890 0.553097930 0.284095680 0.375188110 0.590154820 0.441162240 0.483921840 0.465893710 0.387892790 0.444664920 0.398342240 0.258179610 0.353059270 0.359694220 0.482231300 0.425464460 0.386687670 0.544024120 0.327669850 0.474229180 0.585031680 0.374105480 0.486428970 0.635523420 0.456942980 0.578801760 0.312023290 0.394134410 0.599961580 0.293757400 0.653155130 0.652923800 0.537361340 0.699202380 0.654407910 0.472573370 0.590651490 0.621776090 0.302061180 0.589642640 0.616092820 0.599577030 0.565519860 0.525062570 0.574569760 0.539635770 0.589550630 0.510169350 0.581924880 0.826018950 0.433132180 0.584473990 0.783343440 0.535479440 0.551789570 0.751976550 0.446713040 0.631685320 0.755923550 0.264012660 0.679513690 0.815934400 0.483359000 0.633768900 0.415057400 0.315698020 0.664411120 0.394669820 0.467107500 0.515531270 0.290845710 0.376076580 0.548629970 0.366531800 0.264482830 0.517803470 0.418141540 0.557465740 0.535562020 0.298557590 0.549392080 0.594190560 0.434764710 0.642570650 0.618620800 0.359230000 0.641469270 0.615498550 0.271863830 0.258821460 0.600167940 0.221114460 0.342584850 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) 0.22670701 0.52449705 0.34679461 0.28074364 0.39335674 0.30061210 0.15075512 0.45334833 0.24889201 0.65960156 0.64450777 0.46587908 0.57396255 0.57624595 0.54053132 0.58468811 0.77477989 0.46248226 0.27936559 0.48683395 0.30529662 0.18123707 0.53352188 0.26705601 0.36378034 0.53059473 0.37863458 0.43914289 0.46348259 0.32921536 0.38483021 0.41537283 0.50176108 0.61356189 0.57922784 0.44022163 0.63931058 0.73050355 0.41873508 0.62717766 0.42396205 0.41345871 0.55723641 0.32459827 0.34323320 0.55437192 0.36740467 0.53953635 0.29410592 0.51602737 0.20597682 0.31128293 0.51557099 0.38689729 0.20640098 0.56155949 0.17443421 0.14587702 0.59374196 0.29717298 0.58017357 0.59509006 0.35269966 0.63419514 0.50380852 0.44286942 0.62922334 0.72035216 0.30903946 0.68004101 0.79204510 0.42452909 0.39445188 0.45897277 0.40254472 0.35929748 0.45565462 0.59032113 0.43180151 0.54924116 0.28128072 0.57829921 0.37685433 0.43290420 0.59049663 0.38538218 0.62514350 0.59131629 0.26126290 0.30433535 0.21712884 0.49601198 0.40660934 0.23757320 0.57415732 0.37071983 0.27000452 0.54052275 0.17611204 0.27534522 0.37020239 0.36631210 0.31256439 0.37450296 0.27385711 0.25412551 0.37637621 0.25516872 0.12424234 0.45983786 0.19921136 0.13526659 0.43686257 0.31165695 0.17267475 0.41270131 0.22613866 0.18757781 0.58256237 0.13039513 0.11806375 0.57868383 0.32253933 0.37314489 0.55309793 0.28409568 0.37518811 0.59015482 0.44116224 0.48392184 0.46589371 0.38789279 0.44466492 0.39834224 0.25817961 0.35305927 0.35969422 0.48223130 0.42546446 0.38668767 0.54402412 0.32766985 0.47422918 0.58503168 0.37410548 0.48642897 0.63552342 0.45694298 0.57880176 0.31202329 0.39413441 0.59996158 0.29375740 0.65315513 0.65292380 0.53736134 0.69920238 0.65440791 0.47257337 0.59065149 0.62177609 0.30206118 0.58964264 0.61609282 0.59957703 0.56551986 0.52506257 0.57456976 0.53963577 0.58955063 0.51016935 0.58192488 0.82601895 0.43313218 0.58447399 0.78334344 0.53547944 0.55178957 0.75197655 0.44671304 0.63168532 0.75592355 0.26401266 0.67951369 0.81593440 0.48335900 0.63376890 0.41505740 0.31569802 0.66441112 0.39466982 0.46710750 0.51553127 0.29084571 0.37607658 0.54862997 0.36653180 0.26448283 0.51780347 0.41814154 0.55746574 0.53556202 0.29855759 0.54939208 0.59419056 0.43476471 0.64257065 0.61862080 0.35923000 0.64146927 0.61549855 0.27186383 0.25882146 0.60016794 0.22111446 0.34258485 position of ions in cartesian coordinates (Angst): 6.80121030 10.48994100 5.20191915 8.42230920 7.86713480 4.50918150 4.52265360 9.06696660 3.73338015 19.78804680 12.89015540 6.98818620 17.21887650 11.52491900 8.10796980 17.54064330 15.49559780 6.93723390 8.38096770 9.73667900 4.57944930 5.43711210 10.67043760 4.00584015 10.91341020 10.61189460 5.67951870 13.17428670 9.26965180 4.93823040 11.54490630 8.30745660 7.52641620 18.40685670 11.58455680 6.60332445 19.17931740 14.61007100 6.28102620 18.81532980 8.47924100 6.20188065 16.71709230 6.49196540 5.14849800 16.63115760 7.34809340 8.09304525 8.82317760 10.32054740 3.08965230 9.33848790 10.31141980 5.80345935 6.19202940 11.23118980 2.61651315 4.37631060 11.87483920 4.45759470 17.40520710 11.90180120 5.29049490 19.02585420 10.07617040 6.64304130 18.87670020 14.40704320 4.63559190 20.40123030 15.84090200 6.36793635 11.83355640 9.17945540 6.03817080 10.77892440 9.11309240 8.85481695 12.95404530 10.98482320 4.21921080 17.34897630 7.53708660 6.49356300 17.71489890 7.70764360 9.37715250 17.73948870 5.22525800 4.56503025 6.51386520 9.92023960 6.09914010 7.12719600 11.48314640 5.56079745 8.10013560 10.81045500 2.64168060 8.26035660 7.40404780 5.49468150 9.37693170 7.49005920 4.10785665 7.62376530 7.52752420 3.82753080 3.72727020 9.19675720 2.98817040 4.05799770 8.73725140 4.67485425 5.18024250 8.25402620 3.39207990 5.62733430 11.65124740 1.95592695 3.54191250 11.57367660 4.83808995 11.19434670 11.06195860 4.26143520 11.25564330 11.80309640 6.61743360 14.51765520 9.31787420 5.81839185 13.33994760 7.96684480 3.87269415 10.59177810 7.19388440 7.23346950 12.76393380 7.73375340 8.16036180 9.83009550 9.48458360 8.77547520 11.22316440 9.72857940 9.53285130 13.70828940 11.57603520 4.68034935 11.82403230 11.99923160 4.40636100 19.59465390 13.05847600 8.06042010 20.97607140 13.08815820 7.08860055 17.71954470 12.43552180 4.53091770 17.68927920 12.32185640 8.99365545 16.96559580 10.50125140 8.61854640 16.18907310 11.79101260 7.65254025 17.45774640 16.52037900 6.49698270 17.53421970 15.66686880 8.03219160 16.55368710 15.03953100 6.70069560 18.95055960 15.11847100 3.96018990 20.38541070 16.31868800 7.25038500 19.01306700 8.30114800 4.73547030 19.93233360 7.89339640 7.00661250 15.46593810 5.81691420 5.64114870 16.45889910 7.33063600 3.96724245 15.53410410 8.36283080 8.36198610 16.06686060 5.97115180 8.24088120 17.82571680 8.69529420 9.63855975 18.55862400 7.18460000 9.62203905 18.46495650 5.43727660 3.88232190 18.00503820 4.42228920 5.13877275 -------------------------------------------------------------------------------------------------------- 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 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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 2382 Maximum index for augmentation-charges 1422 (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) : 0.1426653E+04 (-0.4403536E+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 = 15020.84455408 -Hartree energ DENC = -20576.00405427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.21708941 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06588925 eigenvalues EBANDS = -1086.18912511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1426.65252704 eV energy without entropy = 1426.71841629 energy(sigma->0) = 1426.67449012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1196165E+04 (-0.1122707E+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 = 15020.84455408 -Hartree energ DENC = -20576.00405427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.21708941 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04395538 eigenvalues EBANDS = -2282.46363270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.48786408 eV energy without entropy = 230.44390870 energy(sigma->0) = 230.47321229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5843454E+03 (-0.5796499E+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 = 15020.84455408 -Hartree energ DENC = -20576.00405427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.21708941 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2866.77671898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.85758177 eV energy without entropy = -353.86917758 energy(sigma->0) = -353.86144704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6904790E+02 (-0.6869968E+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 = 15020.84455408 -Hartree energ DENC = -20576.00405427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.21708941 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01165876 eigenvalues EBANDS = -2935.82468582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.90548566 eV energy without entropy = -422.91714442 energy(sigma->0) = -422.90937192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1658677E+01 (-0.1655086E+01) number of electron 184.0000001 magnetization augmentation part 8.1669652 magnetization Broyden mixing: rms(total) = 0.41524E+01 rms(broyden)= 0.41499E+01 rms(prec ) = 0.43124E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -20576.00405427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.21708941 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01167954 eigenvalues EBANDS = -2937.48338319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.56416225 eV energy without entropy = -424.57584179 energy(sigma->0) = -424.56805543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4394955E+02 (-0.1492399E+02) number of electron 184.0000001 magnetization augmentation part 6.2048853 magnetization Broyden mixing: rms(total) = 0.20272E+01 rms(broyden)= 0.20263E+01 rms(prec ) = 0.20633E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1086 1.1086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -20994.83824573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.84080138 PAW double counting = 9869.03271525 -9723.25515579 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2494.49258229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.61461169 eV energy without entropy = -380.62620750 energy(sigma->0) = -380.61847696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3035904E+01 (-0.1121757E+01) number of electron 184.0000001 magnetization augmentation part 5.9776681 magnetization Broyden mixing: rms(total) = 0.10193E+01 rms(broyden)= 0.10192E+01 rms(prec ) = 0.10444E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 1.2679 1.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21117.71623908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.80549125 PAW double counting = 14244.61795215 -14099.31005776 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -2375.07370993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.57870780 eV energy without entropy = -377.59030369 energy(sigma->0) = -377.58257310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1405458E+01 (-0.1823675E+00) number of electron 184.0000002 magnetization augmentation part 6.0411027 magnetization Broyden mixing: rms(total) = 0.41359E+00 rms(broyden)= 0.41356E+00 rms(prec ) = 0.43146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 2.2890 1.0776 1.0776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21193.99140416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.88963590 PAW double counting = 16408.19178706 -16263.07959499 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2301.28152888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.17324959 eV energy without entropy = -376.18484540 energy(sigma->0) = -376.17711486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5178796E+00 (-0.5641560E-01) number of electron 184.0000002 magnetization augmentation part 6.0168626 magnetization Broyden mixing: rms(total) = 0.91765E-01 rms(broyden)= 0.91710E-01 rms(prec ) = 0.11062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 2.2666 1.0280 1.0280 1.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21275.50246484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.86195537 PAW double counting = 17929.87385397 -17784.98901658 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2222.99755344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.65537003 eV energy without entropy = -375.66696584 energy(sigma->0) = -375.65923530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5030758E-01 (-0.7746841E-02) number of electron 184.0000002 magnetization augmentation part 6.0107526 magnetization Broyden mixing: rms(total) = 0.61352E-01 rms(broyden)= 0.61335E-01 rms(prec ) = 0.77944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 2.1855 1.7519 1.0868 1.0868 0.8591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21296.18371668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.32338436 PAW double counting = 17935.67606310 -17790.74067859 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2202.77797014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.60506245 eV energy without entropy = -375.61665827 energy(sigma->0) = -375.60892773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2972924E-01 (-0.2366197E-02) number of electron 184.0000002 magnetization augmentation part 6.0068755 magnetization Broyden mixing: rms(total) = 0.35876E-01 rms(broyden)= 0.35870E-01 rms(prec ) = 0.51405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.3633 2.3633 0.9618 0.9618 1.0944 1.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21316.02411077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.69328342 PAW double counting = 17931.99002024 -17786.99379095 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2183.33859063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.57533321 eV energy without entropy = -375.58692902 energy(sigma->0) = -375.57919848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1471165E-01 (-0.1387655E-02) number of electron 184.0000002 magnetization augmentation part 6.0054577 magnetization Broyden mixing: rms(total) = 0.18430E-01 rms(broyden)= 0.18426E-01 rms(prec ) = 0.31514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5249 2.9620 2.4817 1.1294 1.1294 1.0075 0.9823 0.9823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21336.84609114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02669322 PAW double counting = 17906.52733082 -17761.48373018 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2162.88267976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.56062156 eV energy without entropy = -375.57221737 energy(sigma->0) = -375.56448683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1637648E-02 (-0.1030901E-02) number of electron 184.0000002 magnetization augmentation part 6.0046179 magnetization Broyden mixing: rms(total) = 0.13452E-01 rms(broyden)= 0.13448E-01 rms(prec ) = 0.21474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5789 3.2564 2.5441 1.5703 1.1031 1.1031 0.9957 1.0293 1.0293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21354.23521974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.25870897 PAW double counting = 17887.19537477 -17742.12372156 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2145.75525713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.56225921 eV energy without entropy = -375.57385502 energy(sigma->0) = -375.56612448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1551491E-01 (-0.7355732E-03) number of electron 184.0000002 magnetization augmentation part 6.0024831 magnetization Broyden mixing: rms(total) = 0.76323E-02 rms(broyden)= 0.76267E-02 rms(prec ) = 0.12055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7259 4.5298 2.5307 2.2152 1.0157 1.0157 1.2131 1.0493 1.0493 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21368.47167230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36675076 PAW double counting = 17866.59550234 -17721.51772414 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2131.64848626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.57777412 eV energy without entropy = -375.58936993 energy(sigma->0) = -375.58163939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8227840E-02 (-0.3455583E-03) number of electron 184.0000002 magnetization augmentation part 6.0026254 magnetization Broyden mixing: rms(total) = 0.61038E-02 rms(broyden)= 0.61009E-02 rms(prec ) = 0.80540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 5.0069 2.6343 2.3334 1.0746 1.0746 1.1068 1.1068 1.0474 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21377.12283904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42459078 PAW double counting = 17858.98416636 -17713.90010485 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.06967070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.58600196 eV energy without entropy = -375.59759777 energy(sigma->0) = -375.58986723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8132086E-02 (-0.8250988E-04) number of electron 184.0000002 magnetization augmentation part 6.0027584 magnetization Broyden mixing: rms(total) = 0.43412E-02 rms(broyden)= 0.43396E-02 rms(prec ) = 0.56722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8048 5.7695 2.7033 2.4755 1.3041 1.2319 1.2319 1.1184 1.1184 0.9000 0.9999 0.9999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21379.89957582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.43049747 PAW double counting = 17863.88442392 -17718.80030280 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2120.30703230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.59413405 eV energy without entropy = -375.60572986 energy(sigma->0) = -375.59799932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8397956E-02 (-0.4115756E-04) number of electron 184.0000002 magnetization augmentation part 6.0027183 magnetization Broyden mixing: rms(total) = 0.24062E-02 rms(broyden)= 0.24056E-02 rms(prec ) = 0.33755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8189 6.3338 2.9098 2.3689 1.8263 1.1185 1.1185 1.1726 1.1726 0.9792 0.9792 0.9240 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21381.73426864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42789415 PAW double counting = 17873.44410010 -17728.35857108 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.47954202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.60253200 eV energy without entropy = -375.61412781 energy(sigma->0) = -375.60639727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4454910E-02 (-0.1777288E-04) number of electron 184.0000002 magnetization augmentation part 6.0025962 magnetization Broyden mixing: rms(total) = 0.17725E-02 rms(broyden)= 0.17723E-02 rms(prec ) = 0.24518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8970 6.9421 3.3466 2.2622 2.1862 1.1504 1.1504 1.3592 1.1774 1.0814 1.0814 0.8894 1.0168 1.0168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21382.56062868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42326783 PAW double counting = 17875.22627066 -17730.14000492 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2117.65374728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.60698691 eV energy without entropy = -375.61858272 energy(sigma->0) = -375.61085218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4765533E-02 (-0.3291705E-04) number of electron 184.0000002 magnetization augmentation part 6.0024043 magnetization Broyden mixing: rms(total) = 0.11317E-02 rms(broyden)= 0.11311E-02 rms(prec ) = 0.14656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9007 7.2383 3.7372 2.4205 2.4205 1.3011 1.3011 0.8992 1.0804 1.1149 1.1149 1.0069 1.0069 0.9840 0.9840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21383.16516256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.41551232 PAW double counting = 17876.57270539 -17731.48663439 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2117.04602869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61175244 eV energy without entropy = -375.62334826 energy(sigma->0) = -375.61561772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1328386E-02 (-0.4651600E-05) number of electron 184.0000002 magnetization augmentation part 6.0023932 magnetization Broyden mixing: rms(total) = 0.85684E-03 rms(broyden)= 0.85666E-03 rms(prec ) = 0.10906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9623 7.7780 4.2081 2.5061 2.5061 1.5064 1.5064 1.1206 1.1206 1.1001 1.1001 1.0213 1.0213 1.1301 0.9048 0.9048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21383.34275245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.41297489 PAW double counting = 17876.45404948 -17731.36761441 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2116.86759382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61308083 eV energy without entropy = -375.62467664 energy(sigma->0) = -375.61694610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1175122E-02 (-0.7008508E-05) number of electron 184.0000002 magnetization augmentation part 6.0025481 magnetization Broyden mixing: rms(total) = 0.67966E-03 rms(broyden)= 0.67912E-03 rms(prec ) = 0.79849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9539 7.9997 4.6876 2.5175 2.5175 1.8428 1.1523 1.1523 1.0860 1.0860 1.1956 1.1956 0.9972 0.9972 0.8814 0.9766 0.9766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21383.44488734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.40994406 PAW double counting = 17875.46479013 -17730.37815276 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2116.76380552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61425595 eV energy without entropy = -375.62585176 energy(sigma->0) = -375.61812122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4049451E-03 (-0.1012855E-05) number of electron 184.0000002 magnetization augmentation part 6.0024755 magnetization Broyden mixing: rms(total) = 0.43194E-03 rms(broyden)= 0.43186E-03 rms(prec ) = 0.52286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0001 8.3952 5.0602 2.7836 2.6117 2.1146 1.2045 1.2045 1.1657 1.1657 1.3340 1.0815 1.0815 1.0262 1.0262 0.9008 0.9231 0.9231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21383.50592715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.41084205 PAW double counting = 17875.39131774 -17730.30512900 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2116.70362002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61466090 eV energy without entropy = -375.62625671 energy(sigma->0) = -375.61852617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2884163E-03 (-0.1847589E-05) number of electron 184.0000002 magnetization augmentation part 6.0023897 magnetization Broyden mixing: rms(total) = 0.32960E-03 rms(broyden)= 0.32923E-03 rms(prec ) = 0.38181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9844 8.3381 5.5218 2.8956 2.4904 2.1444 1.5719 1.0947 1.0947 1.2728 1.2728 1.1220 1.1220 0.9833 0.9833 0.9959 0.9959 0.9097 0.9097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21383.54444528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.41086555 PAW double counting = 17875.00768102 -17729.92153050 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2116.66537559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61494931 eV energy without entropy = -375.62654513 energy(sigma->0) = -375.61881458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1190361E-03 (-0.2633951E-06) number of electron 184.0000002 magnetization augmentation part 6.0023932 magnetization Broyden mixing: rms(total) = 0.21419E-03 rms(broyden)= 0.21415E-03 rms(prec ) = 0.25171E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0186 8.5037 5.8438 3.3842 2.4927 2.4927 1.8469 1.1011 1.1011 1.1321 1.1321 1.2287 1.2287 1.0228 1.0228 1.0809 1.0809 0.8902 0.8840 0.8840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21383.55108701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.41069008 PAW double counting = 17875.31542849 -17730.22927972 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2116.65867568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61506835 eV energy without entropy = -375.62666416 energy(sigma->0) = -375.61893362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8507084E-04 (-0.3847897E-06) number of electron 184.0000002 magnetization augmentation part 6.0024109 magnetization Broyden mixing: rms(total) = 0.99743E-04 rms(broyden)= 0.99566E-04 rms(prec ) = 0.12356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0214 8.5679 6.1234 3.6767 2.5391 2.2158 1.7440 1.5500 1.5500 1.1025 1.1025 1.1341 1.1341 1.0919 1.0919 1.0098 1.0098 0.9760 0.9760 0.8943 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21383.56789062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.41068461 PAW double counting = 17875.24737906 -17730.16119318 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2116.64198876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61515342 eV energy without entropy = -375.62674923 energy(sigma->0) = -375.61901869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2838353E-04 (-0.1248813E-06) number of electron 184.0000002 magnetization augmentation part 6.0024167 magnetization Broyden mixing: rms(total) = 0.10314E-03 rms(broyden)= 0.10310E-03 rms(prec ) = 0.11639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0347 8.6684 6.3867 4.0080 2.4818 2.4818 2.0863 1.0892 1.0892 1.4680 1.4680 1.4485 1.1247 1.1247 1.0537 1.0537 1.0422 1.0422 0.9180 0.9180 0.8875 0.8875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21383.57032876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.41050001 PAW double counting = 17875.07093178 -17729.98467705 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2116.63946327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61518180 eV energy without entropy = -375.62677762 energy(sigma->0) = -375.61904708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1850063E-04 (-0.6704954E-07) number of electron 184.0000002 magnetization augmentation part 6.0024254 magnetization Broyden mixing: rms(total) = 0.87432E-04 rms(broyden)= 0.87422E-04 rms(prec ) = 0.95482E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0449 8.7261 6.6523 4.2074 2.7636 2.4755 1.9046 1.6757 1.6757 1.5573 1.1175 1.1175 1.1452 1.1452 1.1115 1.1115 1.0116 1.0116 0.9349 0.9349 0.9061 0.9013 0.9013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21383.57627166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.41047425 PAW double counting = 17875.08832010 -17730.00204103 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2116.63353745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61520031 eV energy without entropy = -375.62679612 energy(sigma->0) = -375.61906558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9038164E-05 (-0.4165043E-07) number of electron 184.0000002 magnetization augmentation part 6.0024254 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15020.84455408 -Hartree energ DENC = -21383.58148921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.41059288 PAW double counting = 17875.14778807 -17730.06155506 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2116.62840150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61520934 eV energy without entropy = -375.62680515 energy(sigma->0) = -375.61907461 -------------------------------------------------------------------------------------------------------- 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 -57.4286 2 -57.5379 3 -57.9643 4 -58.2411 5 -57.9368 6 -57.8066 7 -93.1102 8 -93.3919 9 -93.2175 10 -93.5813 11 -92.9446 12 -93.6767 13 -93.8188 14 -93.3038 15 -93.0355 16 -92.9144 17 -79.5184 18 -79.8094 19 -80.4412 20 -80.1868 21 -80.0343 22 -79.9282 23 -80.1277 24 -80.0002 25 -72.2257 26 -72.3401 27 -71.6618 28 -72.0807 29 -72.3562 30 -72.4081 31 -41.7053 32 -41.5486 33 -43.5414 34 -41.2762 35 -41.2540 36 -41.3582 37 -41.7948 38 -41.8335 39 -41.7662 40 -44.8226 41 -44.6861 42 -41.0351 43 -39.6984 44 -39.5368 45 -39.6804 46 -39.5769 47 -39.9549 48 -42.9067 49 -42.9844 50 -41.7796 51 -42.5459 52 -41.9792 53 -41.5023 54 -44.0331 55 -40.5875 56 -40.9561 57 -40.8847 58 -41.3056 59 -41.3508 60 -41.2629 61 -44.3846 62 -44.0609 63 -40.0607 64 -39.6817 65 -40.0121 66 -40.0404 67 -39.6173 68 -40.0029 69 -42.9548 70 -42.9976 71 -43.0802 72 -43.0682 E-fermi : -4.1922 XC(G=0): -1.0376 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0201 2.00000 2 -24.5201 2.00000 3 -24.4674 2.00000 4 -24.3598 2.00000 5 -24.3089 2.00000 6 -23.9415 2.00000 7 -23.8532 2.00000 8 -23.7611 2.00000 9 -20.5536 2.00000 10 -20.5328 2.00000 11 -20.4061 2.00000 12 -20.1206 2.00000 13 -19.4558 2.00000 14 -18.6581 2.00000 15 -17.2878 2.00000 16 -16.9926 2.00000 17 -16.7504 2.00000 18 -16.3973 2.00000 19 -16.3464 2.00000 20 -15.8268 2.00000 21 -13.6138 2.00000 22 -13.6069 2.00000 23 -13.2966 2.00000 24 -13.2506 2.00000 25 -12.9608 2.00000 26 -12.8042 2.00000 27 -12.6248 2.00000 28 -12.5323 2.00000 29 -12.3353 2.00000 30 -12.0624 2.00000 31 -11.8734 2.00000 32 -11.5066 2.00000 33 -11.4589 2.00000 34 -11.3918 2.00000 35 -11.3692 2.00000 36 -11.0570 2.00000 37 -10.6803 2.00000 38 -10.2581 2.00000 39 -10.2370 2.00000 40 -10.1275 2.00000 41 -9.9862 2.00000 42 -9.8120 2.00000 43 -9.7737 2.00000 44 -9.6384 2.00000 45 -9.6006 2.00000 46 -9.4528 2.00000 47 -9.3425 2.00000 48 -9.3112 2.00000 49 -9.1925 2.00000 50 -9.1453 2.00000 51 -9.0873 2.00000 52 -8.9997 2.00000 53 -8.9621 2.00000 54 -8.8947 2.00000 55 -8.8801 2.00000 56 -8.7606 2.00000 57 -8.6607 2.00000 58 -8.6129 2.00000 59 -8.5767 2.00000 60 -8.4540 2.00000 61 -8.4026 2.00000 62 -8.3426 2.00000 63 -8.2846 2.00000 64 -8.1327 2.00000 65 -8.0775 2.00000 66 -8.0265 2.00000 67 -7.9165 2.00000 68 -7.8564 2.00000 69 -7.7976 2.00000 70 -7.6359 2.00000 71 -7.5809 2.00000 72 -7.4982 2.00000 73 -7.3931 2.00000 74 -7.3732 2.00000 75 -7.2246 2.00000 76 -7.1790 2.00000 77 -7.1590 2.00000 78 -7.0355 2.00000 79 -6.9978 2.00000 80 -6.8019 2.00000 81 -6.6671 2.00000 82 -6.6474 2.00000 83 -6.4227 2.00000 84 -6.0670 2.00000 85 -6.0482 2.00000 86 -5.9856 2.00000 87 -5.7873 2.00000 88 -5.6557 2.00000 89 -5.4931 2.00000 90 -5.4259 2.00000 91 -5.2855 2.00000 92 -4.3606 2.00000 93 -2.2458 -0.00000 94 -0.8933 -0.00000 95 -0.7639 -0.00000 96 -0.5215 -0.00000 97 -0.3544 -0.00000 98 -0.2537 -0.00000 99 -0.1807 -0.00000 100 -0.1093 -0.00000 101 -0.0359 -0.00000 102 -0.0024 -0.00000 103 0.0557 -0.00000 104 0.1650 -0.00000 105 0.2078 -0.00000 106 0.2669 -0.00000 107 0.2901 -0.00000 108 0.3840 -0.00000 109 0.4126 -0.00000 110 0.4594 -0.00000 111 0.4855 -0.00000 112 0.5752 -0.00000 113 0.6328 -0.00000 114 0.6501 -0.00000 115 0.6652 -0.00000 116 0.6887 -0.00000 117 0.7451 -0.00000 118 0.7584 -0.00000 119 0.7822 -0.00000 120 0.8302 -0.00000 121 0.8513 -0.00000 122 0.8554 -0.00000 123 0.8915 -0.00000 124 0.9353 -0.00000 125 0.9493 -0.00000 126 0.9920 -0.00000 127 1.0170 -0.00000 128 1.0369 -0.00000 129 1.0812 -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 10.172 13.527 0.001 0.003 -0.000 -0.003 -0.010 0.001 13.527 17.986 0.001 0.004 -0.000 -0.004 -0.013 0.001 0.001 0.001 -4.307 0.002 -0.003 8.426 -0.003 0.006 0.003 0.004 0.002 -4.305 0.000 -0.003 8.423 -0.001 -0.000 -0.000 -0.003 0.000 -4.300 0.006 -0.001 8.414 -0.003 -0.004 8.426 -0.003 0.006 -18.620 0.005 -0.011 -0.010 -0.013 -0.003 8.423 -0.001 0.005 -18.614 0.002 0.001 0.001 0.006 -0.001 8.414 -0.011 0.002 -18.595 total augmentation occupancy for first ion, spin component: 1 7.492 -3.211 0.076 0.169 0.009 0.011 0.027 0.002 -3.211 1.404 -0.056 -0.139 0.000 -0.006 -0.016 -0.001 0.076 -0.056 1.593 -0.008 -0.009 0.138 -0.004 0.006 0.169 -0.139 -0.008 1.609 0.027 -0.004 0.136 0.001 0.009 0.000 -0.009 0.027 1.660 0.006 0.001 0.129 0.011 -0.006 0.138 -0.004 0.006 0.012 -0.001 0.001 0.027 -0.016 -0.004 0.136 0.001 -0.001 0.012 0.000 0.002 -0.001 0.006 0.001 0.129 0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4318.72670 4502.63882 6199.46670 461.18281 -617.78017 1133.92489 Hartree 6312.82455 6672.46945 8398.29119 439.01173 -501.01579 1068.02895 E(xc) -718.98222 -719.64162 -719.40636 0.24003 -0.35221 -0.02014 Local -12616.75073-13173.23371-16563.22771 -901.07195 1090.06519 -2192.81747 n-local -61.22956 -56.52606 -59.26848 -2.25030 -0.62829 2.40076 augment 10.66212 10.54672 8.92998 0.07364 1.73768 -0.73244 Kinetic 2730.71059 2717.94547 2698.68614 1.92625 24.18020 -16.71285 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2758166 -33.0381869 -23.7657916 -0.8877851 -3.7933864 -5.9283038 in kB -2.0073175 -5.8814482 -4.2307792 -0.1580432 -0.6752975 -1.0553549 external PRESSURE = -4.0398483 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 ----------------------------------------------------------------------------------------------- 0.124E+03 -.312E+02 -.106E+03 -.123E+03 0.303E+02 0.103E+03 -.292E+00 0.884E+00 0.313E+01 0.247E-04 -.413E-04 0.653E-04 0.690E+02 0.191E+03 0.261E+02 -.685E+02 -.188E+03 -.257E+02 -.529E+00 -.268E+01 -.463E+00 0.215E-04 -.239E-05 0.522E-04 0.164E+03 0.115E+03 0.293E+02 -.162E+03 -.112E+03 -.292E+02 -.194E+01 -.249E+01 -.163E+00 0.381E-04 0.210E-04 0.223E-04 -.190E+03 -.116E+02 -.454E+02 0.190E+03 0.892E+01 0.416E+02 0.731E+00 0.493E+01 0.401E+01 -.969E-05 -.706E-04 -.551E-04 0.250E+02 -.556E+02 -.156E+03 -.228E+02 0.554E+02 0.154E+03 -.261E+01 0.130E+01 0.315E+01 0.272E-04 0.151E-04 -.849E-05 0.527E+02 -.130E+03 -.547E+02 -.502E+02 0.128E+03 0.533E+02 -.229E+01 0.218E+01 0.163E+01 -.127E-04 -.110E-03 0.308E-04 0.950E+02 0.689E+02 0.130E+02 -.983E+02 -.699E+02 -.128E+02 0.299E+01 0.928E+00 -.224E+00 0.259E-05 -.531E-04 0.125E-03 0.135E+03 0.209E+02 -.109E+02 -.134E+03 -.239E+02 0.140E+02 -.901E+00 0.312E+01 -.306E+01 0.829E-04 -.502E-04 0.454E-04 -.264E+02 -.146E+03 -.267E+02 0.233E+02 0.147E+03 0.249E+02 0.365E+01 -.106E+00 0.273E+01 -.552E-04 0.808E-04 0.372E-04 -.896E+02 0.920E+02 0.990E+02 0.908E+02 -.915E+02 -.945E+02 0.258E+00 0.264E+00 -.492E+01 0.248E-04 0.232E-04 -.415E-04 0.148E+01 0.151E+03 -.922E+02 -.228E+01 -.155E+03 0.948E+02 0.288E+00 0.328E+01 -.217E+01 -.527E-04 -.425E-04 0.768E-05 -.927E+02 -.600E+02 -.323E+02 0.906E+02 0.578E+02 0.362E+02 0.183E+01 0.202E+01 -.302E+01 0.601E-05 0.727E-05 -.491E-04 -.626E+02 -.687E+02 -.570E+02 0.609E+02 0.697E+02 0.576E+02 0.143E+01 0.439E+00 -.111E+01 0.683E-05 -.120E-03 -.473E-04 -.176E+03 0.102E+03 0.640E+02 0.180E+03 -.107E+03 -.657E+02 -.367E+01 0.373E+01 0.209E+01 0.580E-04 -.885E-05 -.487E-04 0.420E+02 0.928E+02 0.813E+02 -.441E+02 -.938E+02 -.848E+02 0.244E+01 0.122E+01 0.413E+01 -.662E-05 0.344E-04 0.143E-04 0.627E+02 0.119E+03 -.911E+02 -.638E+02 -.118E+03 0.934E+02 0.981E+00 0.179E-01 -.228E+01 0.306E-04 -.547E-05 -.336E-04 -.562E+02 -.417E+02 0.279E+03 0.913E+02 0.338E+02 -.290E+03 -.352E+02 0.793E+01 0.117E+02 -.538E-04 0.339E-04 0.240E-04 0.125E+03 -.990E+02 -.179E+03 -.140E+03 0.104E+03 0.202E+03 0.146E+02 -.575E+01 -.226E+02 0.227E-05 -.311E-04 0.914E-04 0.804E+02 -.126E+03 0.244E+03 -.456E+02 0.120E+03 -.241E+03 -.347E+02 0.636E+01 -.321E+01 0.218E-04 -.846E-04 -.468E-04 0.252E+03 -.232E+03 -.556E+02 -.236E+03 0.266E+03 0.487E+02 -.156E+02 -.349E+02 0.678E+01 -.141E-04 -.155E-03 0.166E-03 0.796E+02 -.327E+02 0.187E+03 -.111E+03 0.176E+02 -.180E+03 0.325E+02 0.151E+02 -.620E+01 0.122E-03 0.135E-04 -.118E-03 -.281E+03 0.590E+02 -.176E+02 0.298E+03 -.601E+02 0.281E+02 -.171E+02 0.379E-01 -.114E+02 0.209E-04 -.129E-04 -.914E-04 -.750E+02 -.894E+02 0.251E+03 0.670E+02 0.579E+02 -.253E+03 0.841E+01 0.314E+02 0.222E+01 -.230E-04 -.198E-03 -.150E-03 -.267E+03 -.215E+03 0.120E+02 0.287E+03 0.218E+03 -.434E+02 -.205E+02 -.283E+01 0.327E+02 -.502E-04 -.230E-03 0.687E-04 -.187E+02 0.105E+03 -.259E+02 0.172E+02 -.110E+03 0.262E+02 0.141E+01 0.512E+01 -.248E+00 -.504E-04 0.142E-04 0.275E-04 0.782E+02 0.366E+02 -.208E+03 -.762E+02 -.524E+02 0.210E+03 -.249E+01 0.165E+02 -.208E+01 -.734E-04 0.831E-04 -.530E-04 -.524E+02 -.113E+03 0.175E+03 0.434E+02 0.112E+03 -.192E+03 0.111E+02 0.296E+01 0.183E+02 0.189E-04 0.775E-04 -.540E-04 -.414E+02 0.106E+03 0.162E+02 0.401E+02 -.105E+03 -.171E+02 0.985E+00 -.880E+00 0.533E+00 0.373E-04 0.190E-04 -.379E-04 -.816E+02 0.966E+02 -.205E+03 0.703E+02 -.103E+03 0.209E+03 0.118E+02 0.626E+01 -.338E+01 0.815E-04 -.114E-04 -.721E-04 -.759E+02 0.181E+03 0.101E+03 0.625E+02 -.181E+03 -.106E+03 0.135E+02 0.254E+00 0.504E+01 -.612E-05 0.112E-03 0.428E-04 0.472E+02 0.283E+02 -.741E+02 -.487E+02 -.310E+02 0.784E+02 0.134E+01 0.269E+01 -.435E+01 0.507E-05 0.327E-05 0.180E-04 0.121E+02 -.760E+02 -.425E+02 -.107E+02 0.807E+02 0.442E+02 -.157E+01 -.473E+01 -.179E+01 0.530E-05 -.238E-04 0.178E-04 0.460E+02 -.531E+02 0.789E+02 -.518E+02 0.571E+02 -.827E+02 0.577E+01 -.400E+01 0.383E+01 -.266E-04 0.159E-04 -.200E-04 0.298E+02 0.651E+02 -.499E+02 -.306E+02 -.674E+02 0.547E+02 0.749E+00 0.231E+01 -.482E+01 0.150E-04 0.642E-05 -.644E-05 -.320E+02 0.621E+02 0.339E+02 0.366E+02 -.639E+02 -.358E+02 -.466E+01 0.189E+01 0.196E+01 -.151E-04 -.593E-05 0.211E-04 0.522E+02 0.600E+02 0.419E+02 -.559E+02 -.618E+02 -.452E+02 0.380E+01 0.169E+01 0.329E+01 0.265E-04 0.931E-06 0.175E-04 0.744E+02 0.143E+02 0.475E+02 -.784E+02 -.137E+02 -.513E+02 0.392E+01 -.601E+00 0.368E+01 -.673E-05 0.332E-05 -.224E-04 0.596E+02 0.403E+02 -.479E+02 -.619E+02 -.420E+02 0.525E+02 0.227E+01 0.167E+01 -.456E+01 -.336E-05 0.251E-05 0.420E-04 0.623E+01 0.689E+02 0.277E+02 -.301E+01 -.728E+02 -.294E+02 -.318E+01 0.403E+01 0.168E+01 0.252E-04 -.132E-04 -.113E-04 0.684E+02 -.578E+02 0.955E+02 -.733E+02 0.617E+02 -.102E+03 0.477E+01 -.375E+01 0.589E+01 0.129E-04 -.181E-04 -.146E-04 0.116E+03 0.537E+01 -.451E+02 -.123E+03 -.773E+01 0.486E+02 0.734E+01 0.238E+01 -.335E+01 -.318E-04 -.311E-04 0.485E-04 0.998E+01 -.310E+02 0.449E+02 -.122E+02 0.310E+02 -.478E+02 -.669E+00 0.114E+00 0.292E+01 0.713E-05 0.128E-04 0.109E-04 -.157E+00 -.608E+02 -.352E+02 0.558E+00 0.622E+02 0.364E+02 -.609E+00 -.210E+01 -.168E+01 -.276E-05 0.841E-05 0.673E-05 -.210E+02 0.492E+01 -.615E+01 0.220E+02 -.492E+01 0.657E+01 -.208E+01 -.116E+00 -.141E+01 -.196E-05 -.837E-06 -.551E-05 -.468E+01 0.405E+02 0.400E+02 0.451E+01 -.404E+02 -.402E+02 -.271E+00 0.169E+01 0.136E+01 -.148E-05 -.427E-05 0.831E-05 0.287E+02 0.620E+02 -.115E+02 -.306E+02 -.643E+02 0.108E+02 0.194E+01 0.229E+01 0.546E+00 -.806E-05 -.891E-05 -.935E-05 -.184E+02 0.380E+02 -.340E+02 0.211E+02 -.391E+02 0.351E+02 -.247E+01 0.125E+01 -.143E+01 -.134E-04 0.235E-05 -.182E-04 0.839E+02 -.224E+02 -.341E+02 -.906E+02 0.247E+02 0.333E+02 0.659E+01 -.255E+01 0.454E+00 -.451E-04 0.233E-04 -.575E-05 -.189E+02 -.442E+02 -.797E+02 0.225E+02 0.483E+02 0.844E+02 -.304E+01 -.429E+01 -.489E+01 -.857E-06 0.388E-04 0.745E-05 -.476E+02 -.619E+02 -.734E+01 0.518E+02 0.644E+02 0.915E+01 -.415E+01 -.356E+01 -.258E+01 -.679E-05 0.166E-04 -.125E-04 0.128E+02 -.732E+02 0.182E+02 -.104E+02 0.713E+02 -.189E+02 0.450E+00 -.186E+01 -.598E-01 0.609E-05 0.198E-04 0.497E-05 -.295E+02 -.179E+02 -.779E+02 0.283E+02 0.186E+02 0.834E+02 0.775E+00 -.768E+00 -.514E+01 0.742E-06 -.952E-05 -.844E-05 -.910E+02 -.601E+01 -.153E+02 0.927E+02 0.551E+01 0.146E+02 -.394E+01 -.788E+00 -.509E+00 -.223E-04 -.177E-04 -.782E-05 -.212E+02 -.443E+02 0.101E+03 0.237E+02 0.487E+02 -.107E+03 -.238E+01 -.443E+01 0.633E+01 -.251E-05 -.199E-04 0.269E-06 -.150E+02 -.371E+02 -.677E+02 0.144E+02 0.371E+02 0.678E+02 -.130E+01 -.206E+01 -.235E+01 -.615E-05 -.216E-05 -.314E-05 0.138E+02 0.244E+02 -.547E+02 -.139E+02 -.267E+02 0.558E+02 0.114E+01 0.386E+01 -.195E+01 0.692E-05 0.171E-04 -.712E-05 0.570E+02 -.264E+02 -.101E+02 -.599E+02 0.277E+02 0.921E+01 0.418E+01 -.918E+00 0.194E+01 0.852E-05 0.421E-05 0.740E-05 0.160E+02 -.790E+02 0.140E+02 -.160E+02 0.833E+02 -.160E+02 0.489E+00 -.470E+01 0.197E+01 -.882E-05 -.187E-04 0.429E-06 0.795E+01 -.367E+02 -.701E+02 -.795E+01 0.374E+02 0.752E+02 0.112E+00 -.840E+00 -.518E+01 -.422E-06 -.146E-04 0.502E-04 0.622E+02 -.128E+02 0.210E+01 -.663E+02 0.104E+02 -.321E+01 0.470E+01 0.206E+01 0.110E+01 -.294E-04 -.330E-04 -.542E-05 -.176E+02 -.800E+02 0.938E+02 0.182E+02 0.852E+02 -.986E+02 -.552E+00 -.554E+01 0.559E+01 -.839E-05 -.548E-04 -.111E-04 -.321E+02 -.704E+02 -.825E+02 0.322E+02 0.734E+02 0.876E+02 -.636E-01 -.362E+01 -.633E+01 -.420E-05 -.363E-04 0.216E-04 -.420E+02 0.144E+02 0.542E+02 0.425E+02 -.146E+02 -.574E+02 -.423E+00 0.366E+00 0.303E+01 0.137E-04 0.883E-05 -.919E-05 -.699E+02 0.334E+02 -.168E+02 0.721E+02 -.347E+02 0.183E+02 -.229E+01 0.114E+01 -.168E+01 0.219E-05 0.101E-05 -.997E-05 0.334E+02 0.455E+02 0.649E+00 -.357E+02 -.467E+02 0.345E+00 0.254E+01 0.140E+01 -.910E+00 -.977E-05 -.248E-05 0.312E-05 0.410E+01 -.225E+00 0.529E+02 -.475E+01 0.227E+01 -.557E+02 0.596E+00 -.183E+01 0.259E+01 0.865E-05 0.102E-04 0.397E-05 0.305E+02 -.387E+01 -.296E+02 -.324E+02 0.553E+01 0.299E+02 0.213E+01 -.194E+01 -.559E+00 0.120E-05 0.111E-05 -.947E-05 0.159E+02 0.584E+02 -.238E+02 -.170E+02 -.612E+02 0.241E+02 0.122E+01 0.280E+01 -.360E+00 0.505E-05 0.746E-06 -.200E-04 -.241E+02 -.530E+02 -.580E+02 0.248E+02 0.592E+02 0.598E+02 -.704E+00 -.668E+01 -.184E+01 0.109E-04 -.396E-05 -.119E-04 -.790E+02 0.546E+02 -.471E+02 0.846E+02 -.582E+02 0.487E+02 -.580E+01 0.364E+01 -.178E+01 0.953E-05 0.269E-05 -.172E-04 -.696E+02 0.122E+02 0.666E+02 0.747E+02 -.108E+02 -.714E+02 -.504E+01 -.147E+01 0.489E+01 0.162E-04 0.351E-04 -.317E-05 -.337E+02 0.856E+02 -.289E+02 0.354E+02 -.911E+02 0.328E+02 -.178E+01 0.562E+01 -.393E+01 -.547E-05 0.200E-04 0.179E-04 ----------------------------------------------------------------------------------------------- 0.191E+02 -.463E+02 -.213E+02 -.334E-12 -.327E-12 -.128E-12 -.191E+02 0.463E+02 0.213E+02 0.145E-03 -.756E-03 -.280E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.80121 10.48994 5.20192 -0.085616 -0.027531 0.048662 8.42231 7.86713 4.50918 -0.059603 0.047565 -0.029234 4.52265 9.06697 3.73338 -0.103432 0.020851 -0.043095 19.78805 12.89016 6.98819 0.692514 2.259372 0.214136 17.21888 11.52492 8.10797 -0.404112 1.074083 1.533492 17.54064 15.49560 6.93723 0.208487 0.005957 0.176324 8.38097 9.73668 4.57945 -0.273977 -0.157393 -0.005233 5.43711 10.67044 4.00584 -0.137309 0.158694 -0.033074 10.91341 10.61189 5.67952 0.573947 1.264557 0.980427 13.17429 9.26965 4.93823 1.479611 0.768608 -0.447272 11.54491 8.30746 7.52642 -0.507815 -0.543453 0.472390 18.40686 11.58456 6.60332 -0.227933 -0.173695 0.896332 19.17932 14.61007 6.28103 -0.326211 1.421867 -0.511951 18.81533 8.47924 6.20188 0.284375 -0.379607 0.420887 16.71709 6.49197 5.14850 0.327496 0.218694 0.658556 16.63116 7.34809 8.09305 -0.195931 0.546909 0.058298 8.82318 10.32055 3.08965 -0.127951 -0.017230 0.203443 9.33849 10.31142 5.80346 -0.722994 -0.521315 0.378362 6.19203 11.23119 2.61651 0.035461 -0.118793 0.149054 4.37631 11.87484 4.45759 0.009992 -0.011915 -0.190525 17.40521 11.90180 5.29049 0.801862 0.040406 0.398410 19.02585 10.07617 6.64304 -0.087362 -1.050122 -0.933542 18.87670 14.40704 4.63559 0.377247 -0.068007 -0.187730 20.40123 15.84090 6.36794 -0.836343 -0.520092 1.278413 11.83356 9.17946 6.03817 -0.118994 -0.042559 0.085764 10.77892 9.11309 8.85482 -0.433510 0.662446 0.010104 12.95405 10.98482 4.21921 2.113874 2.390935 1.179674 17.34898 7.53709 6.49356 -0.293134 -0.209106 -0.404945 17.71490 7.70764 9.37715 0.445567 0.293137 0.382757 17.73949 5.22526 4.56503 0.079728 -0.046927 0.120958 6.51387 9.92024 6.09914 -0.143301 -0.018279 -0.003846 7.12720 11.48315 5.56080 -0.126228 -0.032249 -0.070659 8.10014 10.81046 2.64168 0.019395 -0.012279 0.029266 8.26036 7.40405 5.49468 -0.000113 0.029982 -0.029537 9.37693 7.49006 4.10786 -0.039213 0.078749 0.026514 7.62377 7.52752 3.82753 0.058853 -0.058704 0.039807 3.72727 9.19676 2.98817 -0.108968 -0.077134 -0.075680 4.05800 8.73725 4.67485 -0.051218 -0.036373 0.019786 5.18024 8.25403 3.39208 0.034707 0.053662 -0.018911 5.62733 11.65125 1.95593 -0.129278 0.133232 -0.212185 3.54191 11.57368 4.83809 -0.253052 0.020776 0.095518 11.19435 11.06196 4.26144 -2.941137 0.124114 0.033614 11.25564 11.80310 6.61743 -0.206886 -0.706951 -0.464881 14.51766 9.31787 5.81839 -1.062113 -0.111406 -0.985025 13.33995 7.96684 3.87269 -0.433727 1.816579 1.207803 10.59178 7.19388 7.23347 0.039123 0.002578 -0.124102 12.76393 7.73375 8.16036 0.281232 0.124415 -0.345504 9.83010 9.48458 8.77548 -0.079402 -0.323290 -0.297590 11.22316 9.72858 9.53285 0.562798 -0.151285 -0.130424 13.70829 11.57604 4.68035 0.026856 -1.009551 -0.779470 11.82403 11.99923 4.40636 2.897205 -3.729616 -0.680359 19.59465 13.05848 8.06042 -0.373418 -0.086928 0.331408 20.97607 13.08816 7.08860 -2.237238 -1.288419 -1.160396 17.71954 12.43552 4.53092 0.106111 -0.047790 0.354873 17.68928 12.32186 8.99366 -1.875721 -2.056389 -2.296194 16.96560 10.50125 8.61855 0.969850 1.562111 -0.873031 16.18907 11.79101 7.65254 1.227347 0.377788 1.088278 17.45775 16.52038 6.49698 0.417997 -0.449422 -0.006664 17.53422 15.66687 8.03219 0.105954 -0.148220 -0.101326 16.55369 15.03953 6.70070 0.567313 -0.308183 -0.013143 18.95056 15.11847 3.96019 0.024403 -0.361290 0.796753 20.38541 16.31869 7.25039 0.055853 -0.590062 -1.228446 19.01307 8.30115 4.73547 0.098628 0.141184 -0.081613 19.93233 7.89340 7.00661 -0.052030 -0.158279 -0.183596 15.46594 5.81691 5.64115 0.210490 0.236185 0.083663 16.45890 7.33064 3.96724 -0.048395 0.218814 -0.193017 15.53410 8.36283 8.36199 0.205502 -0.271296 -0.262930 16.06686 5.97115 8.24088 0.142010 0.021770 -0.103210 17.82572 8.69529 9.63856 -0.047371 -0.426236 -0.025358 18.55862 7.18460 9.62204 -0.229040 0.053673 -0.183448 18.46496 5.43728 3.88232 -0.020472 -0.006746 0.053955 18.00504 4.42229 5.13877 -0.081241 0.184431 -0.090537 ----------------------------------------------------------------------------------- total drift: -0.004878 0.041201 0.007944 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -375.6152093437 eV energy without entropy= -375.6268051544 energy(sigma->0) = -375.61907461 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.515 0.014 2.203 2 0.671 1.502 0.017 2.190 3 0.672 1.508 0.017 2.198 4 0.665 1.403 0.012 2.080 5 0.659 1.381 0.013 2.052 6 0.668 1.458 0.016 2.143 7 0.673 0.970 0.332 1.975 8 0.676 0.975 0.325 1.976 9 0.682 0.966 0.306 1.954 10 0.669 0.857 0.190 1.716 11 0.676 0.975 0.235 1.886 12 0.658 0.916 0.319 1.892 13 0.666 0.872 0.262 1.800 14 0.670 0.939 0.256 1.865 15 0.678 0.960 0.220 1.858 16 0.678 0.972 0.234 1.884 17 1.245 2.944 0.010 4.199 18 1.249 2.972 0.007 4.228 19 1.242 2.954 0.010 4.206 20 1.247 2.944 0.011 4.201 21 1.245 2.931 0.010 4.185 22 1.242 2.961 0.005 4.208 23 1.237 2.945 0.009 4.191 24 1.252 2.889 0.010 4.150 25 0.974 2.202 0.007 3.182 26 0.967 2.223 0.014 3.204 27 1.011 2.017 0.010 3.038 28 0.974 2.158 0.006 3.137 29 0.961 2.232 0.013 3.207 30 0.963 2.230 0.014 3.207 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.161 0.002 0.000 0.164 35 0.160 0.002 0.000 0.163 36 0.161 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 0.156 0.006 0.000 0.162 41 0.157 0.006 0.000 0.163 42 0.150 0.002 0.000 0.152 43 0.145 0.001 0.000 0.146 44 0.139 0.000 0.000 0.139 45 0.131 0.000 0.000 0.131 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.152 0.003 0.000 0.156 51 0.094 0.001 0.000 0.095 52 0.161 0.002 0.000 0.163 53 0.137 0.002 0.000 0.139 54 0.149 0.006 0.000 0.155 55 0.134 0.001 0.000 0.135 56 0.149 0.002 0.000 0.150 57 0.151 0.002 0.000 0.153 58 0.158 0.002 0.000 0.160 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.149 0.005 0.000 0.155 62 0.147 0.005 0.000 0.152 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.149 0.001 0.000 0.150 66 0.153 0.001 0.000 0.154 67 0.149 0.001 0.000 0.150 68 0.151 0.001 0.000 0.151 69 0.158 0.004 0.000 0.162 70 0.159 0.004 0.000 0.164 71 0.161 0.004 0.000 0.165 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 32.92 54.87 2.91 90.70 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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): 660.173 User time (sec): 591.165 System time (sec): 69.008 Elapsed time (sec): 661.057 Maximum memory used (kb): 1292176. Average memory used (kb): N/A Minor page faults: 343067 Major page faults: 0 Voluntary context switches: 11322