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 2024.09.28 22:28:41 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 0.223 0.525 0.339- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.275 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.145 0.454 0.240- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.637 0.640 0.474- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.540 0.583 0.475- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.587 0.778 0.473- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.277 0.488 0.297- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.176 0.534 0.258- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.373- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.458 0.473 0.374- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.383 0.420 0.498- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.598 0.577 0.426- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.635 0.727 0.429- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.628 0.424 0.422- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.563 0.323 0.352- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.558 0.368 0.547- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.290 0.522 0.199- 33 0.98 7 1.65 18 0.317 0.509 0.368- 9 1.65 7 1.65 19 0.201 0.560 0.164- 40 0.97 8 1.68 20 0.141 0.595 0.285- 41 0.97 8 1.67 21 0.595 0.585 0.316- 54 0.98 12 1.65 22 0.617 0.502 0.450- 14 1.64 12 1.65 23 0.630 0.716 0.318- 61 0.97 13 1.68 24 0.682 0.768 0.444- 62 0.97 13 1.67 25 0.403 0.475 0.415- 10 1.74 9 1.75 11 1.76 26 0.354 0.458 0.583- 48 1.02 49 1.02 11 1.73 27 0.480 0.553 0.380- 51 1.02 50 1.02 10 1.73 28 0.583 0.372 0.440- 14 1.74 15 1.75 16 1.76 29 0.593 0.387 0.634- 69 1.02 70 1.02 16 1.72 30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.398- 1 1.10 32 0.231 0.576 0.363- 1 1.10 33 0.264 0.542 0.169- 17 0.98 34 0.270 0.372 0.356- 2 1.10 35 0.307 0.376 0.263- 2 1.10 36 0.248 0.378 0.246- 2 1.10 37 0.118 0.460 0.190- 3 1.10 38 0.129 0.436 0.303- 3 1.10 39 0.167 0.414 0.217- 3 1.10 40 0.182 0.583 0.121- 19 0.97 41 0.113 0.583 0.311- 20 0.97 42 0.385 0.558 0.283- 9 1.49 43 0.367 0.596 0.434- 9 1.49 44 0.482 0.421 0.427- 10 1.50 45 0.460 0.456 0.277- 10 1.49 46 0.351 0.371 0.457- 11 1.49 47 0.422 0.386 0.537- 11 1.49 48 0.322 0.475 0.572- 26 1.02 49 0.370 0.489 0.627- 26 1.02 50 0.503 0.568 0.334- 27 1.02 51 0.486 0.575 0.440- 27 1.02 52 0.633 0.642 0.547- 4 1.10 53 0.671 0.622 0.461- 4 1.10 54 0.608 0.627 0.294- 21 0.98 55 0.541 0.573 0.547- 5 1.10 56 0.518 0.546 0.443- 5 1.10 57 0.526 0.633 0.464- 5 1.10 58 0.586 0.828 0.444- 6 1.10 59 0.589 0.783 0.546- 6 1.10 60 0.555 0.753 0.458- 6 1.10 61 0.638 0.754 0.280- 23 0.97 62 0.683 0.803 0.489- 24 0.97 63 0.639 0.419 0.325- 14 1.50 64 0.667 0.404 0.477- 14 1.49 65 0.521 0.291 0.385- 15 1.49 66 0.555 0.365 0.272- 15 1.49 67 0.521 0.418 0.553- 16 1.49 68 0.541 0.299 0.558- 16 1.49 69 0.600 0.436 0.649- 29 1.02 70 0.620 0.358 0.647- 29 1.02 71 0.623 0.271 0.270- 30 1.02 72 0.608 0.222 0.356- 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) 0.223144930 0.525377830 0.339084690 0.275110580 0.395214500 0.290224200 0.144912210 0.454175320 0.240333760 0.637051880 0.640426440 0.473621260 0.540459360 0.582729970 0.474713640 0.587109350 0.777513510 0.473468100 0.277086070 0.488412720 0.297234010 0.176438790 0.533903010 0.258115000 0.368529230 0.537590100 0.373300370 0.457723890 0.473158610 0.374103390 0.382889580 0.420496570 0.497735110 0.597559510 0.576585260 0.425686030 0.634683860 0.727062210 0.428752640 0.627871860 0.423968850 0.422065920 0.562978900 0.322577600 0.351673630 0.557882250 0.368481200 0.546707840 0.289709960 0.521626700 0.199494710 0.317029870 0.508680030 0.368253440 0.200942370 0.559695810 0.163810950 0.141093550 0.595071340 0.284943410 0.595293680 0.584864280 0.316039590 0.617244740 0.501826140 0.449956680 0.630363580 0.716330390 0.318301820 0.682330830 0.768419350 0.444429720 0.403275340 0.474683130 0.414935780 0.353776430 0.458330470 0.583141500 0.479695870 0.552892940 0.380289440 0.582535530 0.371772290 0.440180650 0.593075540 0.387230900 0.633636140 0.598030170 0.259880900 0.314412830 0.211526210 0.496785220 0.397592250 0.230958570 0.576216680 0.363287230 0.264127210 0.541612790 0.168753560 0.269954860 0.372281070 0.356112420 0.306836430 0.376242820 0.263426360 0.248334480 0.378118580 0.245511260 0.118389870 0.460336220 0.190285360 0.129379340 0.436410160 0.302504450 0.167319860 0.414376730 0.216707480 0.182464830 0.582807720 0.120569860 0.112716490 0.582693520 0.311051770 0.384927800 0.557578750 0.283365740 0.367397970 0.596476220 0.434391500 0.481733890 0.420729230 0.426719550 0.459823870 0.455833060 0.277284530 0.351404170 0.371327000 0.457476700 0.422356830 0.386262320 0.537052630 0.322153350 0.474790160 0.572208040 0.369800560 0.488694720 0.627174340 0.502554260 0.567806780 0.334227630 0.485512430 0.575016410 0.440251840 0.632912200 0.641966370 0.546696570 0.671112610 0.621601020 0.461160780 0.607592920 0.627226610 0.294237090 0.540640100 0.572754650 0.546860610 0.518378620 0.545784210 0.442937190 0.526038570 0.632703730 0.463897060 0.586363470 0.827952560 0.444096290 0.589174140 0.783038270 0.546398700 0.555047690 0.753345980 0.458267510 0.638415480 0.753705200 0.280348690 0.682659730 0.803469620 0.489045950 0.639417870 0.418902350 0.325334800 0.667048820 0.403582710 0.476849810 0.521209510 0.290541060 0.384564580 0.554823070 0.365426350 0.272096780 0.520693230 0.417871430 0.552866370 0.540659450 0.299079630 0.558393000 0.599661660 0.435822280 0.648599560 0.620089290 0.358122030 0.646725970 0.622649960 0.270929960 0.270165930 0.607586470 0.222102350 0.355664100 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) 0.22314493 0.52537783 0.33908469 0.27511058 0.39521450 0.29022420 0.14491221 0.45417532 0.24033376 0.63705188 0.64042644 0.47362126 0.54045936 0.58272997 0.47471364 0.58710935 0.77751351 0.47346810 0.27708607 0.48841272 0.29723401 0.17643879 0.53390301 0.25811500 0.36852923 0.53759010 0.37330037 0.45772389 0.47315861 0.37410339 0.38288958 0.42049657 0.49773511 0.59755951 0.57658526 0.42568603 0.63468386 0.72706221 0.42875264 0.62787186 0.42396885 0.42206592 0.56297890 0.32257760 0.35167363 0.55788225 0.36848120 0.54670784 0.28970996 0.52162670 0.19949471 0.31702987 0.50868003 0.36825344 0.20094237 0.55969581 0.16381095 0.14109355 0.59507134 0.28494341 0.59529368 0.58486428 0.31603959 0.61724474 0.50182614 0.44995668 0.63036358 0.71633039 0.31830182 0.68233083 0.76841935 0.44442972 0.40327534 0.47468313 0.41493578 0.35377643 0.45833047 0.58314150 0.47969587 0.55289294 0.38028944 0.58253553 0.37177229 0.44018065 0.59307554 0.38723090 0.63363614 0.59803017 0.25988090 0.31441283 0.21152621 0.49678522 0.39759225 0.23095857 0.57621668 0.36328723 0.26412721 0.54161279 0.16875356 0.26995486 0.37228107 0.35611242 0.30683643 0.37624282 0.26342636 0.24833448 0.37811858 0.24551126 0.11838987 0.46033622 0.19028536 0.12937934 0.43641016 0.30250445 0.16731986 0.41437673 0.21670748 0.18246483 0.58280772 0.12056986 0.11271649 0.58269352 0.31105177 0.38492780 0.55757875 0.28336574 0.36739797 0.59647622 0.43439150 0.48173389 0.42072923 0.42671955 0.45982387 0.45583306 0.27728453 0.35140417 0.37132700 0.45747670 0.42235683 0.38626232 0.53705263 0.32215335 0.47479016 0.57220804 0.36980056 0.48869472 0.62717434 0.50255426 0.56780678 0.33422763 0.48551243 0.57501641 0.44025184 0.63291220 0.64196637 0.54669657 0.67111261 0.62160102 0.46116078 0.60759292 0.62722661 0.29423709 0.54064010 0.57275465 0.54686061 0.51837862 0.54578421 0.44293719 0.52603857 0.63270373 0.46389706 0.58636347 0.82795256 0.44409629 0.58917414 0.78303827 0.54639870 0.55504769 0.75334598 0.45826751 0.63841548 0.75370520 0.28034869 0.68265973 0.80346962 0.48904595 0.63941787 0.41890235 0.32533480 0.66704882 0.40358271 0.47684981 0.52120951 0.29054106 0.38456458 0.55482307 0.36542635 0.27209678 0.52069323 0.41787143 0.55286637 0.54065945 0.29907963 0.55839300 0.59966166 0.43582228 0.64859956 0.62008929 0.35812203 0.64672597 0.62264996 0.27092996 0.27016593 0.60758647 0.22210235 0.35566410 position of ions in cartesian coordinates (Angst): 6.69434790 10.50755660 5.08627035 8.25331740 7.90429000 4.35336300 4.34736630 9.08350640 3.60500640 19.11155640 12.80852880 7.10431890 16.21378080 11.65459940 7.12070460 17.61328050 15.55027020 7.10202150 8.31258210 9.76825440 4.45851015 5.29316370 10.67806020 3.87172500 11.05587690 10.75180200 5.59950555 13.73171670 9.46317220 5.61155085 11.48668740 8.40993140 7.46602665 17.92678530 11.53170520 6.38529045 19.04051580 14.54124420 6.43128960 18.83615580 8.47937700 6.33098880 16.88936700 6.45155200 5.27510445 16.73646750 7.36962400 8.20061760 8.69129880 10.43253400 2.99242065 9.51089610 10.17360060 5.52380160 6.02827110 11.19391620 2.45716425 4.23280650 11.90142680 4.27415115 17.85881040 11.69728560 4.74059385 18.51734220 10.03652280 6.74935020 18.91090740 14.32660780 4.77452730 20.46992490 15.36838700 6.66644580 12.09826020 9.49366260 6.22403670 10.61329290 9.16660940 8.74712250 14.39087610 11.05785880 5.70434160 17.47606590 7.43544580 6.60270975 17.79226620 7.74461800 9.50454210 17.94090510 5.19761800 4.71619245 6.34578630 9.93570440 5.96388375 6.92875710 11.52433360 5.44930845 7.92381630 10.83225580 2.53130340 8.09864580 7.44562140 5.34168630 9.20509290 7.52485640 3.95139540 7.45003440 7.56237160 3.68266890 3.55169610 9.20672440 2.85428040 3.88138020 8.72820320 4.53756675 5.01959580 8.28753460 3.25061220 5.47394490 11.65615440 1.80854790 3.38149470 11.65387040 4.66577655 11.54783400 11.15157500 4.25048610 11.02193910 11.92952440 6.51587250 14.45201670 8.41458460 6.40079325 13.79471610 9.11666120 4.15926795 10.54212510 7.42654000 6.86215050 12.67070490 7.72524640 8.05578945 9.66460050 9.49580320 8.58312060 11.09401680 9.77389440 9.40761510 15.07662780 11.35613560 5.01341445 14.56537290 11.50032820 6.60377760 18.98736600 12.83932740 8.20044855 20.13337830 12.43202040 6.91741170 18.22778760 12.54453220 4.41355635 16.21920300 11.45509300 8.20290915 15.55135860 10.91568420 6.64405785 15.78115710 12.65407460 6.95845590 17.59090410 16.55905120 6.66144435 17.67522420 15.66076540 8.19598050 16.65143070 15.06691960 6.87401265 19.15246440 15.07410400 4.20523035 20.47979190 16.06939240 7.33568925 19.18253610 8.37804700 4.88002200 20.01146460 8.07165420 7.15274715 15.63628530 5.81082120 5.76846870 16.64469210 7.30852700 4.08145170 15.62079690 8.35742860 8.29299555 16.21978350 5.98159260 8.37589500 17.98984980 8.71644560 9.72899340 18.60267870 7.16244060 9.70088955 18.67949880 5.41859920 4.05248895 18.22759410 4.44204700 5.33496150 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2399 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1453346E+04 (-0.4430623E+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 = 15613.19399233 -Hartree energ DENC = -21122.93043264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.23991988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05905952 eigenvalues EBANDS = -1107.94843958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.34593265 eV energy without entropy = 1453.40499217 energy(sigma->0) = 1453.36561916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1215301E+04 (-0.1142430E+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 = 15613.19399233 -Hartree energ DENC = -21122.93043264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.23991988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01311016 eigenvalues EBANDS = -2323.29489204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 238.04542954 eV energy without entropy = 238.05853971 energy(sigma->0) = 238.04979960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5936354E+03 (-0.5883827E+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 = 15613.19399233 -Hartree energ DENC = -21122.93043264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.23991988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01242694 eigenvalues EBANDS = -2916.95579749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.58993881 eV energy without entropy = -355.60236575 energy(sigma->0) = -355.59408112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7529108E+02 (-0.7497771E+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 = 15613.19399233 -Hartree energ DENC = -21122.93043264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.23991988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03223343 eigenvalues EBANDS = -2992.26668552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.88102034 eV energy without entropy = -430.91325377 energy(sigma->0) = -430.89176481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1732923E+01 (-0.1729664E+01) number of electron 183.9999917 magnetization augmentation part 8.2817111 magnetization Broyden mixing: rms(total) = 0.42584E+01 rms(broyden)= 0.42560E+01 rms(prec ) = 0.44179E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21122.93043264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.23991988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03319026 eigenvalues EBANDS = -2994.00056515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.61394314 eV energy without entropy = -432.64713340 energy(sigma->0) = -432.62500656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583536E+02 (-0.1465270E+02) number of electron 183.9999933 magnetization augmentation part 6.4031534 magnetization Broyden mixing: rms(total) = 0.20859E+01 rms(broyden)= 0.20852E+01 rms(prec ) = 0.21238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1554 1.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21550.90157830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.34299801 PAW double counting = 10121.65762848 -9976.16159633 entropy T*S EENTRO = 0.04311944 eigenvalues EBANDS = -2540.19485334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.77858412 eV energy without entropy = -386.82170356 energy(sigma->0) = -386.79295727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3466147E+01 (-0.1277745E+01) number of electron 183.9999935 magnetization augmentation part 6.1019154 magnetization Broyden mixing: rms(total) = 0.10388E+01 rms(broyden)= 0.10386E+01 rms(prec ) = 0.10634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 1.2866 1.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21694.27672927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.53564865 PAW double counting = 15078.87952480 -14934.12412253 entropy T*S EENTRO = 0.03813381 eigenvalues EBANDS = -2400.80059040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31243701 eV energy without entropy = -383.35057082 energy(sigma->0) = -383.32514828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1403402E+01 (-0.1875751E+00) number of electron 183.9999934 magnetization augmentation part 6.1983614 magnetization Broyden mixing: rms(total) = 0.42483E+00 rms(broyden)= 0.42480E+00 rms(prec ) = 0.44355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 2.3087 1.0863 1.0863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21766.99400815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.37551522 PAW double counting = 17277.33745745 -17132.79367244 entropy T*S EENTRO = 0.01802205 eigenvalues EBANDS = -2330.28804712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.90903507 eV energy without entropy = -381.92705712 energy(sigma->0) = -381.91504242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5773096E+00 (-0.5927768E-01) number of electron 183.9999935 magnetization augmentation part 6.1679202 magnetization Broyden mixing: rms(total) = 0.88555E-01 rms(broyden)= 0.88498E-01 rms(prec ) = 0.10945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 2.2756 1.0576 1.0576 1.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21854.83155808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65696899 PAW double counting = 18995.42716225 -18851.20564519 entropy T*S EENTRO = 0.01170770 eigenvalues EBANDS = -2245.82605905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.33172545 eV energy without entropy = -381.34343315 energy(sigma->0) = -381.33562802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5615712E-01 (-0.1160378E-01) number of electron 183.9999935 magnetization augmentation part 6.1561429 magnetization Broyden mixing: rms(total) = 0.64952E-01 rms(broyden)= 0.64932E-01 rms(prec ) = 0.81587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.1961 1.6111 1.1183 1.1183 0.9086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21878.91129370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16901579 PAW double counting = 19020.03067677 -18875.74763849 entropy T*S EENTRO = 0.01162619 eigenvalues EBANDS = -2222.26365280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27556833 eV energy without entropy = -381.28719452 energy(sigma->0) = -381.27944372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2978201E-01 (-0.1737117E-02) number of electron 183.9999935 magnetization augmentation part 6.1593862 magnetization Broyden mixing: rms(total) = 0.34538E-01 rms(broyden)= 0.34534E-01 rms(prec ) = 0.52033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 2.3943 2.3943 1.1036 1.1036 1.0195 1.0195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21896.55388802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42094249 PAW double counting = 19004.40905044 -18860.06045772 entropy T*S EENTRO = 0.01161218 eigenvalues EBANDS = -2204.90874360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.24578632 eV energy without entropy = -381.25739849 energy(sigma->0) = -381.24965704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2358986E-01 (-0.2007243E-02) number of electron 183.9999935 magnetization augmentation part 6.1563092 magnetization Broyden mixing: rms(total) = 0.21318E-01 rms(broyden)= 0.21312E-01 rms(prec ) = 0.33300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5528 3.0012 2.5473 0.9734 1.1317 1.1317 1.0423 1.0423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21923.37101451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88020980 PAW double counting = 19009.38590461 -18864.98744453 entropy T*S EENTRO = 0.01159863 eigenvalues EBANDS = -2178.57714837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.22219646 eV energy without entropy = -381.23379508 energy(sigma->0) = -381.22606267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5031677E-03 (-0.1831730E-02) number of electron 183.9999935 magnetization augmentation part 6.1528291 magnetization Broyden mixing: rms(total) = 0.15066E-01 rms(broyden)= 0.15059E-01 rms(prec ) = 0.22462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 3.3027 2.5112 1.3091 1.3091 1.0684 1.0684 0.8926 0.8926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21940.38827684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08540187 PAW double counting = 18982.70711924 -18838.28460324 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -2161.78862883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.22169329 eV energy without entropy = -381.23328988 energy(sigma->0) = -381.22555882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1132126E-01 (-0.9986779E-03) number of electron 183.9999935 magnetization augmentation part 6.1505669 magnetization Broyden mixing: rms(total) = 0.14824E-01 rms(broyden)= 0.14814E-01 rms(prec ) = 0.18784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 3.5168 2.4504 1.5590 1.1605 1.1605 0.9758 0.9758 1.1526 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21951.05327164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.16740028 PAW double counting = 18969.27535121 -18824.84726253 entropy T*S EENTRO = 0.01159625 eigenvalues EBANDS = -2151.22252605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.23301455 eV energy without entropy = -381.24461080 energy(sigma->0) = -381.23687997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8918599E-02 (-0.3141421E-03) number of electron 183.9999935 magnetization augmentation part 6.1519100 magnetization Broyden mixing: rms(total) = 0.63798E-02 rms(broyden)= 0.63758E-02 rms(prec ) = 0.10021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6959 4.7781 2.4292 2.4292 1.1352 1.1352 1.1035 1.1035 1.0471 0.8989 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21957.78862147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21062504 PAW double counting = 18968.94986939 -18824.51951098 entropy T*S EENTRO = 0.01159623 eigenvalues EBANDS = -2144.54158929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.24193315 eV energy without entropy = -381.25352938 energy(sigma->0) = -381.24579856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8713607E-02 (-0.1752212E-03) number of electron 183.9999935 magnetization augmentation part 6.1518270 magnetization Broyden mixing: rms(total) = 0.55417E-02 rms(broyden)= 0.55395E-02 rms(prec ) = 0.71060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7735 5.9106 2.7358 2.3812 1.0933 1.0933 1.1178 1.1178 1.1256 1.1256 0.9681 0.8388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21964.79171376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.24119610 PAW double counting = 18963.73568708 -18819.30141569 entropy T*S EENTRO = 0.01159622 eigenvalues EBANDS = -2137.58169463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.25064676 eV energy without entropy = -381.26224298 energy(sigma->0) = -381.25451216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6855124E-02 (-0.1032679E-03) number of electron 183.9999935 magnetization augmentation part 6.1520501 magnetization Broyden mixing: rms(total) = 0.36764E-02 rms(broyden)= 0.36747E-02 rms(prec ) = 0.47512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7394 6.0641 2.8823 2.4220 1.1258 1.1258 1.2305 1.2305 1.1128 1.1128 1.0228 0.7719 0.7719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21967.31729341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.24178780 PAW double counting = 18961.55853354 -18817.12219501 entropy T*S EENTRO = 0.01159620 eigenvalues EBANDS = -2135.06562892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.25750188 eV energy without entropy = -381.26909808 energy(sigma->0) = -381.26136728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7530317E-02 (-0.5450615E-04) number of electron 183.9999935 magnetization augmentation part 6.1512051 magnetization Broyden mixing: rms(total) = 0.32830E-02 rms(broyden)= 0.32819E-02 rms(prec ) = 0.38969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8510 6.6226 3.4981 2.3444 2.3444 1.0546 1.0546 1.2154 1.2154 1.0400 1.0400 0.8793 0.8793 0.8743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21968.26602757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.23879229 PAW double counting = 18969.63434411 -18825.20043864 entropy T*S EENTRO = 0.01159618 eigenvalues EBANDS = -2134.11899648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26503220 eV energy without entropy = -381.27662838 energy(sigma->0) = -381.26889759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6368057E-02 (-0.4574583E-04) number of electron 183.9999935 magnetization augmentation part 6.1512240 magnetization Broyden mixing: rms(total) = 0.17919E-02 rms(broyden)= 0.17918E-02 rms(prec ) = 0.21035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9205 7.5925 3.9643 2.4593 2.4593 1.0811 1.0811 1.0538 1.0538 1.1493 1.1493 1.1776 0.9098 0.8778 0.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21969.17246370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22844076 PAW double counting = 18975.77121644 -18831.33637511 entropy T*S EENTRO = 0.01159619 eigenvalues EBANDS = -2133.20951276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27140026 eV energy without entropy = -381.28299645 energy(sigma->0) = -381.27526565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1985305E-02 (-0.1426176E-04) number of electron 183.9999935 magnetization augmentation part 6.1513949 magnetization Broyden mixing: rms(total) = 0.96497E-03 rms(broyden)= 0.96410E-03 rms(prec ) = 0.11872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8828 7.8024 4.0957 2.4859 2.4859 1.0820 1.0820 1.2503 1.2503 1.0108 1.0108 1.0684 1.0684 0.9234 0.8129 0.8129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21969.41985960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22442241 PAW double counting = 18975.00299639 -18830.56780509 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -2132.96043380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27338556 eV energy without entropy = -381.28498177 energy(sigma->0) = -381.27725096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7875387E-03 (-0.1593530E-05) number of electron 183.9999935 magnetization augmentation part 6.1513927 magnetization Broyden mixing: rms(total) = 0.66225E-03 rms(broyden)= 0.66213E-03 rms(prec ) = 0.84259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9583 8.1847 4.6243 2.6025 2.6025 1.0816 1.0816 1.6026 1.5507 1.0814 1.0814 1.1320 1.1320 1.0019 0.8828 0.8450 0.8450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21969.46911543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22292984 PAW double counting = 18974.27094370 -18829.83561553 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -2132.91060981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27417310 eV energy without entropy = -381.28576931 energy(sigma->0) = -381.27803850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9138248E-03 (-0.5333426E-05) number of electron 183.9999935 magnetization augmentation part 6.1514891 magnetization Broyden mixing: rms(total) = 0.35638E-03 rms(broyden)= 0.35602E-03 rms(prec ) = 0.45840E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9646 8.2369 5.1830 2.6654 2.6654 2.1550 1.0783 1.0783 1.2664 1.2664 1.0832 1.0832 1.0359 1.0359 0.9068 0.9068 0.8752 0.8752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21969.50790555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22098227 PAW double counting = 18973.37306768 -18828.93755599 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -2132.87096947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27508692 eV energy without entropy = -381.28668313 energy(sigma->0) = -381.27895233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2469580E-03 (-0.6023644E-06) number of electron 183.9999935 magnetization augmentation part 6.1514307 magnetization Broyden mixing: rms(total) = 0.23088E-03 rms(broyden)= 0.23084E-03 rms(prec ) = 0.30674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9882 8.4918 5.3842 3.1497 2.5993 2.2399 1.0877 1.0877 1.3245 1.3245 1.0777 1.0777 1.1313 1.1313 1.1894 0.8534 0.8534 0.8919 0.8919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21969.53369931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22162280 PAW double counting = 18973.26414331 -18828.82900696 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -2132.84568786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27533388 eV energy without entropy = -381.28693010 energy(sigma->0) = -381.27919929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1583425E-03 (-0.6726945E-06) number of electron 183.9999935 magnetization augmentation part 6.1513943 magnetization Broyden mixing: rms(total) = 0.19406E-03 rms(broyden)= 0.19393E-03 rms(prec ) = 0.23461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9575 8.3359 5.7868 3.2044 2.5720 2.2888 1.0798 1.0798 1.3463 1.3463 1.1185 1.1185 1.2375 1.0294 1.0294 1.0263 0.9491 0.9491 0.8473 0.8473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21969.56967161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22193979 PAW double counting = 18972.84839371 -18828.41323204 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -2132.81021621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27549222 eV energy without entropy = -381.28708844 energy(sigma->0) = -381.27935763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5506133E-04 (-0.1948625E-06) number of electron 183.9999935 magnetization augmentation part 6.1514044 magnetization Broyden mixing: rms(total) = 0.20945E-03 rms(broyden)= 0.20942E-03 rms(prec ) = 0.23528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9881 8.5553 5.9631 3.5530 2.4913 2.4913 1.8462 1.2207 1.2207 1.0990 1.0990 1.3021 1.0656 1.0656 1.1084 1.1084 1.1058 0.8520 0.8520 0.8817 0.8817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21969.57785623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22187946 PAW double counting = 18973.02172592 -18828.58653860 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -2132.80205197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27554729 eV energy without entropy = -381.28714350 energy(sigma->0) = -381.27941269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5364025E-04 (-0.2038395E-06) number of electron 183.9999935 magnetization augmentation part 6.1514089 magnetization Broyden mixing: rms(total) = 0.94514E-04 rms(broyden)= 0.94471E-04 rms(prec ) = 0.11309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0144 8.7569 6.1755 4.0261 2.5690 2.5690 2.0241 1.2664 1.2664 1.0872 1.0872 1.3328 1.3328 1.1242 1.1242 1.0681 1.0681 0.9410 0.9410 0.8470 0.8470 0.8494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21969.59358537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22195560 PAW double counting = 18973.09818799 -18828.66297764 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -2132.78647564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27560093 eV energy without entropy = -381.28719714 energy(sigma->0) = -381.27946633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2608144E-04 (-0.2446254E-06) number of electron 183.9999935 magnetization augmentation part 6.1513969 magnetization Broyden mixing: rms(total) = 0.20752E-03 rms(broyden)= 0.20743E-03 rms(prec ) = 0.21638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9886 8.7973 6.3514 4.2715 2.6048 2.6048 2.1054 1.1456 1.1456 1.0938 1.0938 1.4374 1.4374 1.0574 1.0574 1.0799 1.0799 1.0949 0.9666 0.8586 0.8586 0.8038 0.8038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21969.59883181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22180835 PAW double counting = 18973.05226613 -18828.61699446 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -2132.78116935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27562701 eV energy without entropy = -381.28722322 energy(sigma->0) = -381.27949241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7385937E-05 (-0.5844944E-07) number of electron 183.9999935 magnetization augmentation part 6.1513969 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15613.19399233 -Hartree energ DENC = -21969.59837748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22172699 PAW double counting = 18973.01062754 -18828.57532537 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -2132.78158020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27563439 eV energy without entropy = -381.28723060 energy(sigma->0) = -381.27949980 -------------------------------------------------------------------------------------------------------- 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 -57.5510 2 -57.3858 3 -57.9416 4 -57.5779 5 -57.1362 6 -57.9870 7 -93.0235 8 -93.4946 9 -92.9697 10 -92.7412 11 -92.7104 12 -93.1481 13 -93.5381 14 -93.1631 15 -92.8309 16 -92.8675 17 -79.3277 18 -79.6468 19 -80.4023 20 -80.2216 21 -79.6012 22 -79.8275 23 -80.4882 24 -80.2609 25 -71.8380 26 -72.1969 27 -72.1959 28 -71.9758 29 -72.4133 30 -72.2931 31 -41.6649 32 -41.5718 33 -43.3711 34 -41.1813 35 -41.1359 36 -41.2412 37 -41.7388 38 -41.7751 39 -41.7095 40 -44.7242 41 -44.6644 42 -39.6463 43 -39.6611 44 -39.7805 45 -39.6289 46 -39.6508 47 -39.7606 48 -42.8888 49 -42.9076 50 -43.1002 51 -43.7169 52 -41.6960 53 -41.6075 54 -43.6163 55 -41.2373 56 -42.1529 57 -41.5854 58 -41.7825 59 -41.8122 60 -41.7593 61 -44.8103 62 -44.7031 63 -39.9445 64 -39.8842 65 -39.8465 66 -39.8492 67 -39.7798 68 -39.8765 69 -43.1106 70 -43.1171 71 -43.0103 72 -43.0252 E-fermi : -4.5149 XC(G=0): -1.0168 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0437 2.00000 2 -24.9786 2.00000 3 -24.4893 2.00000 4 -24.4234 2.00000 5 -24.2112 2.00000 6 -24.0103 2.00000 7 -23.6982 2.00000 8 -23.4774 2.00000 9 -21.3208 2.00000 10 -20.6171 2.00000 11 -20.4117 2.00000 12 -20.3568 2.00000 13 -19.6014 2.00000 14 -19.5103 2.00000 15 -17.2448 2.00000 16 -17.1983 2.00000 17 -16.7512 2.00000 18 -16.6654 2.00000 19 -16.3787 2.00000 20 -16.2378 2.00000 21 -13.7593 2.00000 22 -13.5556 2.00000 23 -13.3838 2.00000 24 -13.1753 2.00000 25 -12.8307 2.00000 26 -12.8068 2.00000 27 -12.5591 2.00000 28 -12.4838 2.00000 29 -12.3831 2.00000 30 -12.1627 2.00000 31 -11.9035 2.00000 32 -11.7600 2.00000 33 -11.5410 2.00000 34 -11.5108 2.00000 35 -11.4147 2.00000 36 -11.3006 2.00000 37 -10.6097 2.00000 38 -10.4990 2.00000 39 -10.2094 2.00000 40 -10.1562 2.00000 41 -9.9809 2.00000 42 -9.8954 2.00000 43 -9.8455 2.00000 44 -9.7645 2.00000 45 -9.7452 2.00000 46 -9.6810 2.00000 47 -9.6238 2.00000 48 -9.5266 2.00000 49 -9.4254 2.00000 50 -9.3709 2.00000 51 -9.3258 2.00000 52 -9.2568 2.00000 53 -9.1415 2.00000 54 -9.0350 2.00000 55 -8.9803 2.00000 56 -8.8449 2.00000 57 -8.8276 2.00000 58 -8.6983 2.00000 59 -8.6085 2.00000 60 -8.5854 2.00000 61 -8.4836 2.00000 62 -8.3853 2.00000 63 -8.2041 2.00000 64 -8.1551 2.00000 65 -8.0543 2.00000 66 -8.0212 2.00000 67 -7.8823 2.00000 68 -7.8498 2.00000 69 -7.7652 2.00000 70 -7.7422 2.00000 71 -7.5125 2.00000 72 -7.4369 2.00000 73 -7.4040 2.00000 74 -7.3256 2.00000 75 -7.1930 2.00000 76 -7.1251 2.00000 77 -7.0017 2.00000 78 -6.9272 2.00000 79 -6.8940 2.00000 80 -6.7959 2.00000 81 -6.7428 2.00000 82 -6.7295 2.00000 83 -6.6756 2.00000 84 -6.5009 2.00000 85 -6.1246 2.00000 86 -6.0702 2.00000 87 -5.8917 2.00000 88 -5.8136 2.00000 89 -5.5685 2.00000 90 -5.3429 2.00000 91 -5.2933 2.00000 92 -4.6833 2.00000 93 -0.8144 -0.00000 94 -0.7427 -0.00000 95 -0.4356 -0.00000 96 -0.2748 -0.00000 97 -0.1822 -0.00000 98 -0.0909 -0.00000 99 -0.0262 -0.00000 100 0.0362 -0.00000 101 0.1740 -0.00000 102 0.2400 -0.00000 103 0.2851 -0.00000 104 0.3470 -0.00000 105 0.3809 -0.00000 106 0.4205 -0.00000 107 0.5294 -0.00000 108 0.5620 -0.00000 109 0.5957 -0.00000 110 0.6352 -0.00000 111 0.6689 -0.00000 112 0.6836 -0.00000 113 0.7215 -0.00000 114 0.7272 -0.00000 115 0.7601 -0.00000 116 0.8007 -0.00000 117 0.8029 -0.00000 118 0.8453 0.00000 119 0.8714 0.00000 120 0.8962 0.00000 121 0.9132 0.00000 122 0.9471 0.00000 123 0.9753 0.00000 124 1.0662 0.00000 125 1.0787 0.00000 126 1.0928 0.00000 127 1.1167 0.00000 128 1.1526 0.00000 129 1.1617 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.009 -0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.634 total augmentation occupancy for first ion, spin component: 1 7.236 -3.063 0.101 0.203 -0.038 0.015 0.031 -0.006 -3.063 1.325 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4855.72069 4805.51020 5951.95034 767.15048 -464.02216 1220.65768 Hartree 6780.35463 6958.08970 8231.15799 660.85377 -394.51488 1148.84202 E(xc) -724.31136 -725.06825 -724.69738 0.29780 -0.26439 0.21391 Local -13624.66212-13754.54468-16151.53276 -1421.98560 835.40160 -2370.02324 n-local -65.78159 -62.67511 -64.78003 -0.75023 -0.86252 -2.09318 augment 10.90791 10.15664 10.06872 -0.28505 1.52581 0.00965 Kinetic 2752.85655 2745.62797 2727.69856 -3.90443 23.81730 8.61876 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1525454 -10.1407748 -7.3718171 1.3767463 1.0807515 6.2255968 in kB -0.3831955 -1.8052577 -1.3123287 0.2450880 0.1923951 1.1082789 external PRESSURE = -1.1669273 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 ----------------------------------------------------------------------------------------------- 0.105E+03 -.309E+02 -.106E+03 -.104E+03 0.295E+02 0.103E+03 -.120E+01 0.138E+01 0.329E+01 0.450E-04 -.647E-04 0.888E-04 0.648E+02 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3.38149 11.65387 4.66578 0.006421 -0.003860 0.000734 11.54783 11.15157 4.25049 -0.024450 0.006817 0.020620 11.02194 11.92952 6.51587 -0.003160 -0.000537 -0.000830 14.45202 8.41458 6.40079 -0.014814 0.108161 -0.044753 13.79472 9.11666 4.15927 0.052116 -0.051033 0.019029 10.54213 7.42654 6.86215 -0.005150 -0.006883 0.020868 12.67070 7.72525 8.05579 0.012197 -0.012047 0.002730 9.66460 9.49580 8.58312 -0.003532 -0.007007 0.004300 11.09402 9.77389 9.40762 -0.014905 -0.005905 -0.002739 15.07663 11.35614 5.01341 -0.110525 0.120221 -0.076739 14.56537 11.50033 6.60378 -2.078243 0.583672 -0.839384 18.98737 12.83933 8.20045 -0.018389 -0.014451 -0.018925 20.13338 12.43202 6.91741 0.031064 0.037389 0.000213 18.22779 12.54453 4.41356 0.008034 0.034518 -0.012738 16.21920 11.45509 8.20291 0.247222 0.149100 0.149297 15.55136 10.91568 6.64406 2.807491 -0.719804 1.069537 15.78116 12.65407 6.95846 0.142753 0.090345 0.054222 17.59090 16.55905 6.66144 -0.002785 -0.000323 -0.001497 17.67522 15.66077 8.19598 -0.000686 -0.001875 0.003782 16.65143 15.06692 6.87401 -0.004108 0.001570 0.003268 19.15246 15.07410 4.20523 0.001516 0.003269 -0.006951 20.47979 16.06939 7.33569 -0.001543 0.000570 -0.003185 19.18254 8.37805 4.88002 -0.000095 -0.001002 0.001331 20.01146 8.07165 7.15275 0.005159 -0.001012 0.013891 15.63629 5.81082 5.76847 0.013255 0.005017 -0.002465 16.64469 7.30853 4.08145 -0.000844 0.011160 0.004244 15.62080 8.35743 8.29300 0.083585 -0.034248 0.096163 16.21978 5.98159 8.37590 0.011163 -0.006559 0.021586 17.98985 8.71645 9.72899 -0.008385 0.017190 0.016978 18.60268 7.16244 9.70089 0.023743 -0.011414 0.026907 18.67950 5.41860 4.05249 -0.003457 0.001081 -0.003662 18.22759 4.44205 5.33496 -0.012407 0.001961 -0.013177 ----------------------------------------------------------------------------------- total drift: 0.016971 -0.010571 -0.010345 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.2756343937 eV energy without entropy= -381.2872306032 energy(sigma->0) = -381.27949980 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 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 1.492 0.013 2.178 5 0.684 1.532 0.018 2.235 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 10 0.678 0.987 0.239 1.904 11 0.679 0.981 0.235 1.895 12 0.665 0.959 0.337 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.967 0.275 1.915 15 0.679 0.980 0.236 1.895 16 0.681 0.981 0.236 1.897 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.951 0.010 4.204 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.973 2.196 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.976 2.261 0.016 3.253 28 0.975 2.195 0.006 3.175 29 0.963 2.237 0.014 3.215 30 0.964 2.233 0.014 3.210 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 0.005 0.000 0.166 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 0.161 0.002 0.000 0.164 56 0.160 0.004 0.000 0.165 57 0.163 0.002 0.000 0.165 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 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.83 3.03 91.99 total amount of memory used by VASP MPI-rank0 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 679.210 User time (sec): 611.757 System time (sec): 67.453 Elapsed time (sec): 680.194 Maximum memory used (kb): 1292740. Average memory used (kb): N/A Minor page faults: 344915 Major page faults: 0 Voluntary context switches: 11307