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 12:45:53 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 0.220 0.526 0.335- 31 1.10 32 1.11 8 1.84 7 1.87 2 0.273 0.395 0.287- 36 1.09 34 1.10 35 1.10 7 1.86 3 0.143 0.455 0.236- 37 1.10 39 1.10 38 1.11 8 1.87 4 0.648 0.646 0.478- 53 1.10 52 1.10 13 1.84 12 1.90 5 0.557 0.582 0.507- 56 1.03 55 1.05 57 1.06 12 1.87 6 0.591 0.776 0.477- 60 1.09 58 1.10 59 1.10 13 1.85 7 0.273 0.488 0.292- 18 1.65 17 1.65 2 1.86 1 1.87 8 0.174 0.535 0.255- 20 1.67 19 1.68 1 1.84 3 1.87 9 0.362 0.537 0.369- 43 1.47 42 1.49 18 1.66 25 1.76 10 0.447 0.471 0.352- 45 1.43 44 1.46 27 1.71 25 1.77 11 0.379 0.419 0.494- 46 1.48 47 1.48 26 1.72 25 1.73 12 0.609 0.577 0.440- 22 1.65 21 1.66 5 1.87 4 1.90 13 0.639 0.730 0.431- 24 1.63 23 1.66 4 1.84 6 1.85 14 0.632 0.421 0.427- 64 1.46 63 1.50 22 1.63 28 1.74 15 0.566 0.323 0.357- 65 1.50 66 1.51 28 1.71 30 1.73 16 0.561 0.369 0.552- 67 1.47 68 1.51 29 1.71 28 1.79 17 0.287 0.520 0.195- 33 0.98 7 1.65 18 0.309 0.511 0.368- 7 1.65 9 1.66 19 0.198 0.562 0.160- 40 0.96 8 1.68 20 0.138 0.595 0.282- 41 0.96 8 1.67 21 0.594 0.587 0.334- 54 0.98 12 1.66 22 0.627 0.500 0.452- 14 1.63 12 1.65 23 0.634 0.716 0.322- 61 0.97 13 1.66 24 0.684 0.774 0.444- 62 0.98 13 1.63 25 0.395 0.469 0.406- 11 1.73 9 1.76 10 1.77 26 0.351 0.460 0.579- 49 1.02 48 1.02 11 1.72 27 0.462 0.552 0.335- 50 0.90 51 0.98 10 1.71 28 0.585 0.372 0.443- 15 1.71 14 1.74 16 1.79 29 0.597 0.386 0.637- 69 1.01 70 1.01 16 1.71 30 0.600 0.260 0.318- 72 1.02 71 1.02 15 1.73 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.576 0.359- 1 1.11 33 0.262 0.542 0.164- 17 0.98 34 0.268 0.372 0.353- 2 1.10 35 0.305 0.377 0.261- 2 1.10 36 0.246 0.378 0.242- 2 1.09 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.299- 3 1.11 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.584 0.117- 19 0.96 41 0.110 0.582 0.309- 20 0.96 42 0.375 0.557 0.277- 9 1.49 43 0.366 0.594 0.430- 9 1.47 44 0.480 0.437 0.408- 10 1.46 45 0.449 0.440 0.266- 10 1.43 46 0.348 0.368 0.458- 11 1.48 47 0.420 0.388 0.531- 11 1.48 48 0.319 0.475 0.568- 26 1.02 49 0.368 0.488 0.623- 26 1.02 50 0.488 0.573 0.319- 27 0.90 51 0.448 0.584 0.377- 27 0.98 52 0.643 0.645 0.551- 4 1.10 53 0.682 0.629 0.467- 4 1.10 54 0.607 0.626 0.303- 21 0.98 55 0.562 0.586 0.577- 5 1.05 56 0.542 0.535 0.498- 5 1.03 57 0.534 0.620 0.488- 5 1.06 58 0.590 0.826 0.447- 6 1.10 59 0.592 0.782 0.550- 6 1.10 60 0.559 0.751 0.461- 6 1.09 61 0.640 0.754 0.283- 23 0.97 62 0.686 0.807 0.493- 24 0.98 63 0.642 0.417 0.329- 14 1.50 64 0.670 0.399 0.480- 14 1.46 65 0.524 0.291 0.389- 15 1.50 66 0.557 0.365 0.276- 15 1.51 67 0.524 0.417 0.560- 16 1.47 68 0.544 0.298 0.562- 16 1.51 69 0.602 0.434 0.654- 29 1.01 70 0.624 0.358 0.651- 29 1.01 71 0.624 0.270 0.273- 30 1.02 72 0.609 0.221 0.358- 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) 0.219922350 0.525862360 0.334739430 0.272729870 0.395259550 0.287029580 0.142551030 0.454766830 0.236307940 0.648009370 0.646417350 0.478205820 0.556722710 0.581867330 0.507338790 0.590770530 0.775599380 0.477076540 0.272743180 0.488013840 0.292470450 0.173715680 0.534835020 0.254524790 0.361978330 0.536682460 0.369378830 0.447369680 0.470691630 0.352319870 0.378740250 0.418505430 0.494152620 0.609030830 0.577285370 0.439724610 0.639173390 0.730264850 0.430613570 0.632295190 0.421058070 0.426827110 0.566160830 0.323239620 0.357299990 0.560848580 0.368583000 0.551823220 0.286755520 0.519941350 0.194860800 0.309297600 0.511219770 0.368499050 0.198233840 0.561546810 0.160229510 0.137942160 0.595268100 0.282439340 0.593648620 0.586805530 0.334053370 0.627439170 0.499934560 0.452409820 0.634452000 0.715814410 0.322238680 0.684479210 0.773893250 0.444457480 0.394800020 0.468840430 0.406080660 0.351105100 0.459576020 0.578730680 0.462068480 0.552227120 0.335015730 0.584802490 0.372428970 0.442749060 0.596562410 0.386218960 0.637485490 0.599717910 0.259715100 0.317563930 0.209012130 0.497359470 0.393735770 0.228908770 0.576407280 0.358549500 0.261979060 0.541910930 0.164182300 0.267590390 0.372468360 0.352875670 0.304559340 0.376613370 0.260510770 0.246253880 0.378087230 0.242314190 0.115949300 0.460725900 0.186168560 0.127070540 0.437312950 0.298989440 0.165076470 0.414700630 0.213131500 0.179834550 0.583710600 0.117090910 0.110085090 0.581940780 0.308616810 0.374869730 0.556560510 0.277153500 0.365866970 0.594404270 0.429741470 0.480131850 0.436861750 0.408416700 0.449466810 0.439939150 0.266257720 0.347611870 0.367639950 0.458444030 0.419696810 0.387699240 0.530951760 0.319002310 0.474615860 0.568332720 0.368121290 0.488322430 0.622912180 0.487701940 0.572518170 0.319444040 0.447856580 0.583565350 0.376741240 0.643451570 0.645078520 0.551145380 0.682293680 0.629059550 0.467454910 0.606533560 0.625673000 0.303350050 0.561511670 0.586169070 0.576689720 0.542487700 0.535225670 0.498299050 0.534334070 0.620355240 0.487805850 0.589748320 0.825583060 0.447101810 0.591999700 0.782106660 0.549757090 0.559029490 0.751334870 0.461292080 0.640289850 0.753527470 0.283228190 0.685745870 0.806668280 0.492929360 0.642036780 0.417238810 0.328567220 0.670466250 0.399029950 0.479889510 0.523898860 0.290747100 0.388741660 0.556899490 0.365479110 0.275868810 0.523914910 0.416540650 0.559814010 0.543565780 0.298116870 0.561719920 0.601856670 0.434483840 0.653519060 0.623534120 0.357751890 0.651008860 0.624409910 0.270483980 0.272822030 0.608957610 0.220922640 0.357595970 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) 0.21992235 0.52586236 0.33473943 0.27272987 0.39525955 0.28702958 0.14255103 0.45476683 0.23630794 0.64800937 0.64641735 0.47820582 0.55672271 0.58186733 0.50733879 0.59077053 0.77559938 0.47707654 0.27274318 0.48801384 0.29247045 0.17371568 0.53483502 0.25452479 0.36197833 0.53668246 0.36937883 0.44736968 0.47069163 0.35231987 0.37874025 0.41850543 0.49415262 0.60903083 0.57728537 0.43972461 0.63917339 0.73026485 0.43061357 0.63229519 0.42105807 0.42682711 0.56616083 0.32323962 0.35729999 0.56084858 0.36858300 0.55182322 0.28675552 0.51994135 0.19486080 0.30929760 0.51121977 0.36849905 0.19823384 0.56154681 0.16022951 0.13794216 0.59526810 0.28243934 0.59364862 0.58680553 0.33405337 0.62743917 0.49993456 0.45240982 0.63445200 0.71581441 0.32223868 0.68447921 0.77389325 0.44445748 0.39480002 0.46884043 0.40608066 0.35110510 0.45957602 0.57873068 0.46206848 0.55222712 0.33501573 0.58480249 0.37242897 0.44274906 0.59656241 0.38621896 0.63748549 0.59971791 0.25971510 0.31756393 0.20901213 0.49735947 0.39373577 0.22890877 0.57640728 0.35854950 0.26197906 0.54191093 0.16418230 0.26759039 0.37246836 0.35287567 0.30455934 0.37661337 0.26051077 0.24625388 0.37808723 0.24231419 0.11594930 0.46072590 0.18616856 0.12707054 0.43731295 0.29898944 0.16507647 0.41470063 0.21313150 0.17983455 0.58371060 0.11709091 0.11008509 0.58194078 0.30861681 0.37486973 0.55656051 0.27715350 0.36586697 0.59440427 0.42974147 0.48013185 0.43686175 0.40841670 0.44946681 0.43993915 0.26625772 0.34761187 0.36763995 0.45844403 0.41969681 0.38769924 0.53095176 0.31900231 0.47461586 0.56833272 0.36812129 0.48832243 0.62291218 0.48770194 0.57251817 0.31944404 0.44785658 0.58356535 0.37674124 0.64345157 0.64507852 0.55114538 0.68229368 0.62905955 0.46745491 0.60653356 0.62567300 0.30335005 0.56151167 0.58616907 0.57668972 0.54248770 0.53522567 0.49829905 0.53433407 0.62035524 0.48780585 0.58974832 0.82558306 0.44710181 0.59199970 0.78210666 0.54975709 0.55902949 0.75133487 0.46129208 0.64028985 0.75352747 0.28322819 0.68574587 0.80666828 0.49292936 0.64203678 0.41723881 0.32856722 0.67046625 0.39902995 0.47988951 0.52389886 0.29074710 0.38874166 0.55689949 0.36547911 0.27586881 0.52391491 0.41654065 0.55981401 0.54356578 0.29811687 0.56171992 0.60185667 0.43448384 0.65351906 0.62353412 0.35775189 0.65100886 0.62440991 0.27048398 0.27282203 0.60895761 0.22092264 0.35759597 position of ions in cartesian coordinates (Angst): 6.59767050 10.51724720 5.02109145 8.18189610 7.90519100 4.30544370 4.27653090 9.09533660 3.54461910 19.44028110 12.92834700 7.17308730 16.70168130 11.63734660 7.61008185 17.72311590 15.51198760 7.15614810 8.18229540 9.76027680 4.38705675 5.21147040 10.69670040 3.81787185 10.85934990 10.73364920 5.54068245 13.42109040 9.41383260 5.28479805 11.36220750 8.37010860 7.41228930 18.27092490 11.54570740 6.59586915 19.17520170 14.60529700 6.45920355 18.96885570 8.42116140 6.40240665 16.98482490 6.46479240 5.35949985 16.82545740 7.37166000 8.27734830 8.60266560 10.39882700 2.92291200 9.27892800 10.22439540 5.52748575 5.94701520 11.23093620 2.40344265 4.13826480 11.90536200 4.23659010 17.80945860 11.73611060 5.01080055 18.82317510 9.99869120 6.78614730 19.03356000 14.31628820 4.83358020 20.53437630 15.47786500 6.66686220 11.84400060 9.37680860 6.09120990 10.53315300 9.19152040 8.68096020 13.86205440 11.04454240 5.02523595 17.54407470 7.44857940 6.64123590 17.89687230 7.72437920 9.56228235 17.99153730 5.19430200 4.76345895 6.27036390 9.94718940 5.90603655 6.86726310 11.52814560 5.37824250 7.85937180 10.83821860 2.46273450 8.02771170 7.44936720 5.29313505 9.13678020 7.53226740 3.90766155 7.38761640 7.56174460 3.63471285 3.47847900 9.21451800 2.79252840 3.81211620 8.74625900 4.48484160 4.95229410 8.29401260 3.19697250 5.39503650 11.67421200 1.75636365 3.30255270 11.63881560 4.62925215 11.24609190 11.13121020 4.15730250 10.97600910 11.88808540 6.44612205 14.40395550 8.73723500 6.12625050 13.48400430 8.79878300 3.99386580 10.42835610 7.35279900 6.87666045 12.59090430 7.75398480 7.96427640 9.57006930 9.49231720 8.52499080 11.04363870 9.76644860 9.34368270 14.63105820 11.45036340 4.79166060 13.43569740 11.67130700 5.65111860 19.30354710 12.90157040 8.26718070 20.46881040 12.58119100 7.01182365 18.19600680 12.51346000 4.55025075 16.84535010 11.72338140 8.65034580 16.27463100 10.70451340 7.47448575 16.03002210 12.40710480 7.31708775 17.69244960 16.51166120 6.70652715 17.75999100 15.64213320 8.24635635 16.77088470 15.02669740 6.91938120 19.20869550 15.07054940 4.24842285 20.57237610 16.13336560 7.39394040 19.26110340 8.34477620 4.92850830 20.11398750 7.98059900 7.19834265 15.71696580 5.81494200 5.83112490 16.70698470 7.30958220 4.13803215 15.71744730 8.33081300 8.39721015 16.30697340 5.96233740 8.42579880 18.05570010 8.68967680 9.80278590 18.70602360 7.15503780 9.76513290 18.73229730 5.40967960 4.09233045 18.26872830 4.41845280 5.36393955 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2393 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) : 0.1460373E+04 (-0.4431630E+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 = 15080.00386366 -Hartree energ DENC = -20577.23748366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.97336186 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03777648 eigenvalues EBANDS = -1113.25443279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1460.37303774 eV energy without entropy = 1460.33526126 energy(sigma->0) = 1460.36044558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1231038E+04 (-0.1153749E+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 = 15080.00386366 -Hartree energ DENC = -20577.23748366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.97336186 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02326698 eigenvalues EBANDS = -2344.27804986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.33491117 eV energy without entropy = 229.31164418 energy(sigma->0) = 229.32715551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5953860E+03 (-0.5919544E+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 = 15080.00386366 -Hartree energ DENC = -20577.23748366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.97336186 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03400024 eigenvalues EBANDS = -2939.67476693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.05107264 eV energy without entropy = -366.08507288 energy(sigma->0) = -366.06240606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6782160E+02 (-0.6757027E+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 = 15080.00386366 -Hartree energ DENC = -20577.23748366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.97336186 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02882809 eigenvalues EBANDS = -3007.49118986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.87266773 eV energy without entropy = -433.90149582 energy(sigma->0) = -433.88227709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1505251E+01 (-0.1502563E+01) number of electron 184.0000010 magnetization augmentation part 8.3551752 magnetization Broyden mixing: rms(total) = 0.43369E+01 rms(broyden)= 0.43345E+01 rms(prec ) = 0.44985E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -20577.23748366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.97336186 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02934237 eigenvalues EBANDS = -3008.99695503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.37791861 eV energy without entropy = -435.40726098 energy(sigma->0) = -435.38769940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4742135E+02 (-0.1520500E+02) number of electron 184.0000014 magnetization augmentation part 6.4522593 magnetization Broyden mixing: rms(total) = 0.21302E+01 rms(broyden)= 0.21294E+01 rms(prec ) = 0.21688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1558 1.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21011.53882265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.61791966 PAW double counting = 10236.12499249 -10090.75436806 entropy T*S EENTRO = 0.03436184 eigenvalues EBANDS = -2547.68622281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.95657028 eV energy without entropy = -387.99093212 energy(sigma->0) = -387.96802423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3680739E+01 (-0.1374298E+01) number of electron 184.0000017 magnetization augmentation part 6.1496244 magnetization Broyden mixing: rms(total) = 0.10576E+01 rms(broyden)= 0.10574E+01 rms(prec ) = 0.10830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 1.2816 1.2816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21158.77572681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.06299195 PAW double counting = 15358.31879774 -15213.74316732 entropy T*S EENTRO = 0.02833376 eigenvalues EBANDS = -2404.41263006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.27583148 eV energy without entropy = -384.30416524 energy(sigma->0) = -384.28527607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1457573E+01 (-0.2585046E+00) number of electron 184.0000017 magnetization augmentation part 6.2435933 magnetization Broyden mixing: rms(total) = 0.44368E+00 rms(broyden)= 0.44363E+00 rms(prec ) = 0.46246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 2.2711 1.0801 1.0801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21232.99209996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02814975 PAW double counting = 17617.96160503 -17473.61745997 entropy T*S EENTRO = 0.01644777 eigenvalues EBANDS = -2332.46047064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81825877 eV energy without entropy = -382.83470654 energy(sigma->0) = -382.82374136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6059542E+00 (-0.6789664E-01) number of electron 184.0000017 magnetization augmentation part 6.2150359 magnetization Broyden mixing: rms(total) = 0.98783E-01 rms(broyden)= 0.98713E-01 rms(prec ) = 0.11923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 2.2655 1.0298 1.0298 1.2322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21319.13973792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29852675 PAW double counting = 19378.42235199 -19234.40422486 entropy T*S EENTRO = 0.03217268 eigenvalues EBANDS = -2249.66696249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21230461 eV energy without entropy = -382.24447728 energy(sigma->0) = -382.22302883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5435300E-01 (-0.2168231E-01) number of electron 184.0000017 magnetization augmentation part 6.2008425 magnetization Broyden mixing: rms(total) = 0.10029E+00 rms(broyden)= 0.10019E+00 rms(prec ) = 0.11653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 2.2489 1.2972 0.9991 0.9991 0.5224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21341.64020973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85277256 PAW double counting = 19430.38425560 -19286.32132557 entropy T*S EENTRO = 0.03391013 eigenvalues EBANDS = -2227.71292386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.15795161 eV energy without entropy = -382.19186174 energy(sigma->0) = -382.16925498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1607985E-01 (-0.1392840E-01) number of electron 184.0000016 magnetization augmentation part 6.2045877 magnetization Broyden mixing: rms(total) = 0.65613E-01 rms(broyden)= 0.65469E-01 rms(prec ) = 0.81981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2204 2.2151 1.5460 1.1468 1.1468 0.8965 0.3709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21348.03765159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94137011 PAW double counting = 19428.66836986 -19284.57780791 entropy T*S EENTRO = 0.03817910 eigenvalues EBANDS = -2221.41990058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14187176 eV energy without entropy = -382.18005086 energy(sigma->0) = -382.15459812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2956165E-01 (-0.2215062E-02) number of electron 184.0000016 magnetization augmentation part 6.2053004 magnetization Broyden mixing: rms(total) = 0.41837E-01 rms(broyden)= 0.41825E-01 rms(prec ) = 0.57015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 2.4778 2.4778 1.1224 1.1224 0.9186 0.7832 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21365.93578948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.25399054 PAW double counting = 19446.16323921 -19302.01699906 entropy T*S EENTRO = 0.03989118 eigenvalues EBANDS = -2203.86221176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.11231011 eV energy without entropy = -382.15220129 energy(sigma->0) = -382.12560717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1941002E-01 (-0.2016794E-02) number of electron 184.0000017 magnetization augmentation part 6.2007657 magnetization Broyden mixing: rms(total) = 0.24404E-01 rms(broyden)= 0.24333E-01 rms(prec ) = 0.35037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2972 2.4974 2.4974 1.1637 1.1637 1.0176 0.8103 0.8103 0.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21390.02904824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.65131393 PAW double counting = 19437.26319509 -19293.06229619 entropy T*S EENTRO = 0.03865206 eigenvalues EBANDS = -2180.20028599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.09290008 eV energy without entropy = -382.13155214 energy(sigma->0) = -382.10578410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3213555E-02 (-0.1019804E-02) number of electron 184.0000016 magnetization augmentation part 6.1983538 magnetization Broyden mixing: rms(total) = 0.21218E-01 rms(broyden)= 0.21191E-01 rms(prec ) = 0.29512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3013 2.8045 2.6337 1.2012 1.2012 1.0182 1.0182 0.7359 0.6723 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21398.66023936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.76632419 PAW double counting = 19434.75243315 -19290.54938296 entropy T*S EENTRO = 0.03820439 eigenvalues EBANDS = -2171.68902229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.09611364 eV energy without entropy = -382.13431803 energy(sigma->0) = -382.10884843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4730169E-02 (-0.3456615E-03) number of electron 184.0000016 magnetization augmentation part 6.1972739 magnetization Broyden mixing: rms(total) = 0.12137E-01 rms(broyden)= 0.12128E-01 rms(prec ) = 0.18856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 3.4428 2.5149 1.4499 1.4499 1.0047 1.0047 0.9872 0.7179 0.7179 0.4240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21409.27619441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.86417415 PAW double counting = 19409.09442650 -19264.87388053 entropy T*S EENTRO = 0.03808211 eigenvalues EBANDS = -2161.19302089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10084381 eV energy without entropy = -382.13892592 energy(sigma->0) = -382.11353784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1059394E-01 (-0.5309625E-03) number of electron 184.0000016 magnetization augmentation part 6.1961559 magnetization Broyden mixing: rms(total) = 0.92109E-02 rms(broyden)= 0.91979E-02 rms(prec ) = 0.12881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 4.3524 2.4857 2.1484 1.1677 1.1677 1.0516 1.0516 0.9452 0.6555 0.6555 0.4231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21420.27053282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.95352162 PAW double counting = 19390.27523129 -19246.04701656 entropy T*S EENTRO = 0.03732092 eigenvalues EBANDS = -2150.30553146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.11143774 eV energy without entropy = -382.14875866 energy(sigma->0) = -382.12387805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9306735E-02 (-0.2787972E-03) number of electron 184.0000016 magnetization augmentation part 6.1960569 magnetization Broyden mixing: rms(total) = 0.72798E-02 rms(broyden)= 0.72771E-02 rms(prec ) = 0.91156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 5.1189 2.4055 2.4055 1.2173 1.2173 1.0839 1.0839 0.8950 0.8950 0.7166 0.7166 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21427.42575852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.99751039 PAW double counting = 19381.94935367 -19237.71878169 entropy T*S EENTRO = 0.03679180 eigenvalues EBANDS = -2143.20542938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.12074448 eV energy without entropy = -382.15753628 energy(sigma->0) = -382.13300841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7745352E-02 (-0.8166008E-04) number of electron 184.0000016 magnetization augmentation part 6.1966651 magnetization Broyden mixing: rms(total) = 0.46948E-02 rms(broyden)= 0.46884E-02 rms(prec ) = 0.59064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5539 5.4295 2.4558 2.4558 1.4585 1.4585 1.0617 1.0617 1.0045 1.0045 1.0098 0.6881 0.6881 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21430.36752516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.00361770 PAW double counting = 19384.33532105 -19240.10357761 entropy T*S EENTRO = 0.03696733 eigenvalues EBANDS = -2140.27886239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.12848983 eV energy without entropy = -382.16545716 energy(sigma->0) = -382.14081227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8420258E-02 (-0.4552546E-04) number of electron 184.0000016 magnetization augmentation part 6.1962262 magnetization Broyden mixing: rms(total) = 0.25571E-02 rms(broyden)= 0.25559E-02 rms(prec ) = 0.35115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6750 6.7472 3.0714 2.3213 1.8839 1.3518 1.3518 1.0639 1.0639 0.9474 0.9474 0.8887 0.6941 0.6941 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21431.87667105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.99804119 PAW double counting = 19393.48444002 -19249.25343060 entropy T*S EENTRO = 0.03685415 eigenvalues EBANDS = -2138.77171305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.13691009 eV energy without entropy = -382.17376424 energy(sigma->0) = -382.14919481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5513260E-02 (-0.3020001E-04) number of electron 184.0000016 magnetization augmentation part 6.1963774 magnetization Broyden mixing: rms(total) = 0.23021E-02 rms(broyden)= 0.22971E-02 rms(prec ) = 0.27681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6938 7.0093 3.1984 2.3150 2.3150 1.3256 1.3256 1.0534 1.0534 1.0992 1.0992 0.9547 0.4236 0.8426 0.6958 0.6958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21433.09662853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.98887466 PAW double counting = 19396.35189699 -19252.11996974 entropy T*S EENTRO = 0.03701184 eigenvalues EBANDS = -2137.54917782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14242335 eV energy without entropy = -382.17943519 energy(sigma->0) = -382.15476063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2740287E-02 (-0.1974807E-04) number of electron 184.0000016 magnetization augmentation part 6.1964030 magnetization Broyden mixing: rms(total) = 0.12428E-02 rms(broyden)= 0.12400E-02 rms(prec ) = 0.15591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6776 7.3385 3.5917 2.2504 1.9161 1.4846 1.2664 1.2664 1.1122 1.1122 0.4236 1.0258 0.9376 0.9376 0.6941 0.6941 0.7911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21433.32813533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.98406898 PAW double counting = 19396.23612170 -19252.00375805 entropy T*S EENTRO = 0.03680095 eigenvalues EBANDS = -2137.31583114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14516364 eV energy without entropy = -382.18196458 energy(sigma->0) = -382.15743062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1249199E-02 (-0.3809360E-05) number of electron 184.0000016 magnetization augmentation part 6.1962119 magnetization Broyden mixing: rms(total) = 0.10052E-02 rms(broyden)= 0.10049E-02 rms(prec ) = 0.12266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7383 7.6496 3.9183 2.3934 2.3934 1.6190 1.6190 1.0230 1.0230 1.1520 1.1520 0.9879 0.9879 1.0063 0.4236 0.8112 0.6958 0.6958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21433.50749068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.98308960 PAW double counting = 19396.67973554 -19252.44817349 entropy T*S EENTRO = 0.03678441 eigenvalues EBANDS = -2137.13592747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14641283 eV energy without entropy = -382.18319725 energy(sigma->0) = -382.15867431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1157528E-02 (-0.5282560E-05) number of electron 184.0000016 magnetization augmentation part 6.1963030 magnetization Broyden mixing: rms(total) = 0.55310E-03 rms(broyden)= 0.55276E-03 rms(prec ) = 0.70490E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7880 8.0601 4.7948 2.5354 2.5354 1.5413 1.5413 1.2101 1.2101 1.2568 1.0209 1.0209 0.4236 0.9957 0.9957 0.6954 0.6954 0.8774 0.7733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21433.59405913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.98050326 PAW double counting = 19396.33330808 -19252.10122679 entropy T*S EENTRO = 0.03680859 eigenvalues EBANDS = -2137.04847363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14757036 eV energy without entropy = -382.18437896 energy(sigma->0) = -382.15983989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5602756E-03 (-0.2222660E-05) number of electron 184.0000016 magnetization augmentation part 6.1962706 magnetization Broyden mixing: rms(total) = 0.35363E-03 rms(broyden)= 0.35325E-03 rms(prec ) = 0.44865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7922 8.3113 4.8997 2.6306 2.6306 1.3535 1.3535 1.5092 1.5092 1.0411 1.0411 0.4236 1.1561 1.1561 0.9950 0.9950 0.6956 0.6956 0.8270 0.8270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21433.64197097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.98006652 PAW double counting = 19396.66157009 -19252.42970522 entropy T*S EENTRO = 0.03684854 eigenvalues EBANDS = -2137.00050885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14813064 eV energy without entropy = -382.18497918 energy(sigma->0) = -382.16041348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2270292E-03 (-0.7130856E-06) number of electron 184.0000016 magnetization augmentation part 6.1962198 magnetization Broyden mixing: rms(total) = 0.31294E-03 rms(broyden)= 0.31272E-03 rms(prec ) = 0.37480E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8140 8.3694 5.4484 2.6556 2.6556 1.5543 1.5543 1.5466 1.5466 1.2446 1.2446 1.0186 1.0186 0.4236 0.9844 0.9844 0.6952 0.6952 0.9348 0.9348 0.7699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21433.67538567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.98034626 PAW double counting = 19396.37098003 -19252.13922000 entropy T*S EENTRO = 0.03682957 eigenvalues EBANDS = -2136.96747711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14835767 eV energy without entropy = -382.18518724 energy(sigma->0) = -382.16063419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1398043E-03 (-0.5284814E-06) number of electron 184.0000016 magnetization augmentation part 6.1962036 magnetization Broyden mixing: rms(total) = 0.22286E-03 rms(broyden)= 0.22267E-03 rms(prec ) = 0.26013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8337 8.5167 5.5428 3.0037 2.5381 1.9377 1.6734 1.6734 1.3058 1.3058 1.0662 1.0662 1.1766 1.1766 0.4236 0.9990 0.9990 1.0585 0.6953 0.6953 0.8772 0.7776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21433.68587039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.98019345 PAW double counting = 19396.42246531 -19252.19082270 entropy T*S EENTRO = 0.03682813 eigenvalues EBANDS = -2136.95686052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14849747 eV energy without entropy = -382.18532560 energy(sigma->0) = -382.16077352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8040804E-04 (-0.2807847E-06) number of electron 184.0000016 magnetization augmentation part 6.1962140 magnetization Broyden mixing: rms(total) = 0.12128E-03 rms(broyden)= 0.12109E-03 rms(prec ) = 0.14698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8725 8.6095 6.0271 3.6576 2.5648 2.2659 1.5779 1.5779 1.4033 1.4033 1.3233 1.1905 1.1905 1.0397 1.0397 0.4236 0.9913 0.9913 0.6953 0.6953 0.9123 0.8337 0.7819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21433.70558441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.98027406 PAW double counting = 19396.14356880 -19251.91185096 entropy T*S EENTRO = 0.03684377 eigenvalues EBANDS = -2136.93739840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14857788 eV energy without entropy = -382.18542165 energy(sigma->0) = -382.16085914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3741321E-04 (-0.2319783E-06) number of electron 184.0000016 magnetization augmentation part 6.1962419 magnetization Broyden mixing: rms(total) = 0.11736E-03 rms(broyden)= 0.11729E-03 rms(prec ) = 0.13040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8335 8.6247 6.0984 3.7457 2.5538 2.3002 1.3317 1.3317 1.5592 1.5592 0.4236 1.0648 1.0648 1.2651 1.0803 1.0803 0.6953 0.6953 1.0465 1.0465 0.9522 0.9522 0.9258 0.7732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21433.70868788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.98009478 PAW double counting = 19395.98627474 -19251.75449758 entropy T*S EENTRO = 0.03685576 eigenvalues EBANDS = -2136.93422436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14861529 eV energy without entropy = -382.18547105 energy(sigma->0) = -382.16090054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7901817E-05 (-0.6028207E-07) number of electron 184.0000016 magnetization augmentation part 6.1962419 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.00386366 -Hartree energ DENC = -21433.71252869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.98020661 PAW double counting = 19396.07539582 -19251.84364197 entropy T*S EENTRO = 0.03685089 eigenvalues EBANDS = -2136.93047512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14862319 eV energy without entropy = -382.18547409 energy(sigma->0) = -382.16090683 -------------------------------------------------------------------------------------------------------- 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 -57.5118 2 -57.4075 3 -57.9412 4 -57.5904 5 -57.1487 6 -57.9996 7 -92.9778 8 -93.4586 9 -93.0997 10 -92.7099 11 -92.6688 12 -93.1785 13 -93.4604 14 -93.1080 15 -92.5924 16 -92.9334 17 -79.4051 18 -79.6062 19 -80.3928 20 -80.1919 21 -79.5101 22 -79.8615 23 -80.5589 24 -80.3702 25 -71.9486 26 -72.1255 27 -72.1742 28 -71.9618 29 -72.5266 30 -72.0389 31 -41.7038 32 -41.5808 33 -43.4718 34 -41.2262 35 -41.1909 36 -41.3268 37 -41.7096 38 -41.7434 39 -41.6765 40 -44.8563 41 -44.7430 42 -39.7504 43 -40.0936 44 -39.6969 45 -39.8881 46 -39.6592 47 -39.8036 48 -42.8250 49 -42.9057 50 -44.6690 51 -43.3879 52 -41.7506 53 -41.6623 54 -43.5522 55 -41.5926 56 -41.6791 57 -41.5131 58 -41.8902 59 -41.8947 60 -41.8341 61 -44.8794 62 -44.7084 63 -39.7302 64 -40.0212 65 -39.5495 66 -39.4438 67 -39.9644 68 -39.7646 69 -43.3200 70 -43.3038 71 -42.7328 72 -42.7887 E-fermi : -5.0121 XC(G=0): -1.0243 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1960 2.00000 2 -24.9963 2.00000 3 -24.6147 2.00000 4 -24.4541 2.00000 5 -24.1632 2.00000 6 -24.0587 2.00000 7 -23.6530 2.00000 8 -23.5214 2.00000 9 -21.0857 2.00000 10 -20.7555 2.00000 11 -20.2949 2.00000 12 -20.2290 2.00000 13 -19.5893 2.00000 14 -19.5249 2.00000 15 -17.3549 2.00000 16 -17.2173 2.00000 17 -16.9176 2.00000 18 -16.6893 2.00000 19 -16.4526 2.00000 20 -16.3022 2.00000 21 -13.7894 2.00000 22 -13.5687 2.00000 23 -13.4867 2.00000 24 -13.1521 2.00000 25 -13.0877 2.00000 26 -12.8191 2.00000 27 -12.6529 2.00000 28 -12.4854 2.00000 29 -12.2325 2.00000 30 -12.1791 2.00000 31 -11.7472 2.00000 32 -11.7332 2.00000 33 -11.6839 2.00000 34 -11.5369 2.00000 35 -11.3963 2.00000 36 -11.1754 2.00000 37 -10.5566 2.00000 38 -10.4119 2.00000 39 -10.2757 2.00000 40 -10.1507 2.00000 41 -10.0419 2.00000 42 -9.9255 2.00000 43 -9.9061 2.00000 44 -9.7402 2.00000 45 -9.6778 2.00000 46 -9.6579 2.00000 47 -9.6052 2.00000 48 -9.5118 2.00000 49 -9.4514 2.00000 50 -9.3941 2.00000 51 -9.3236 2.00000 52 -9.2663 2.00000 53 -9.1413 2.00000 54 -9.0829 2.00000 55 -9.0124 2.00000 56 -8.9687 2.00000 57 -8.8697 2.00000 58 -8.7960 2.00000 59 -8.7350 2.00000 60 -8.6082 2.00000 61 -8.4324 2.00000 62 -8.3171 2.00000 63 -8.2534 2.00000 64 -8.2112 2.00000 65 -8.1444 2.00000 66 -8.0779 2.00000 67 -7.9549 2.00000 68 -7.9050 2.00000 69 -7.8800 2.00000 70 -7.7534 2.00000 71 -7.6023 2.00000 72 -7.5863 2.00000 73 -7.4516 2.00000 74 -7.3547 2.00000 75 -7.2197 2.00000 76 -7.1779 2.00000 77 -7.0517 2.00000 78 -6.9359 2.00000 79 -6.8337 2.00000 80 -6.8077 2.00000 81 -6.7463 2.00000 82 -6.7158 2.00000 83 -6.5459 2.00000 84 -6.5404 2.00000 85 -6.1402 2.00000 86 -5.9554 2.00000 87 -5.9324 2.00000 88 -5.7412 2.00000 89 -5.6085 2.00021 90 -5.3180 2.05262 91 -5.2089 2.04679 92 -5.1467 1.90038 93 -0.8525 -0.00000 94 -0.7280 -0.00000 95 -0.4162 -0.00000 96 -0.2542 -0.00000 97 -0.1745 -0.00000 98 -0.1277 -0.00000 99 -0.0306 -0.00000 100 0.0028 -0.00000 101 0.1747 -0.00000 102 0.2565 -0.00000 103 0.2701 -0.00000 104 0.3142 0.00000 105 0.3916 0.00000 106 0.4315 0.00000 107 0.5185 0.00000 108 0.5346 0.00000 109 0.5583 0.00000 110 0.6011 0.00000 111 0.6749 0.00000 112 0.6856 0.00000 113 0.6981 0.00000 114 0.7135 0.00000 115 0.7743 0.00000 116 0.7878 0.00000 117 0.8126 0.00000 118 0.8458 0.00000 119 0.8652 0.00000 120 0.8807 0.00000 121 0.9146 0.00000 122 0.9280 0.00000 123 1.0036 0.00000 124 1.0515 0.00000 125 1.0726 0.00000 126 1.0897 0.00000 127 1.1063 0.00000 128 1.1512 0.00000 129 1.1661 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 10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.532 17.993 0.001 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.001 -4.312 0.001 -0.003 8.437 -0.003 0.005 0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.001 -0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.424 -0.004 -0.005 8.437 -0.003 0.005 -18.643 0.005 -0.010 -0.010 -0.013 -0.003 8.433 -0.001 0.005 -18.635 0.003 0.003 0.004 0.005 -0.001 8.424 -0.010 0.003 -18.619 total augmentation occupancy for first ion, spin component: 1 7.370 -3.141 0.087 0.182 -0.019 0.013 0.029 -0.003 -3.141 1.366 -0.067 -0.146 0.025 -0.007 -0.016 0.002 0.087 -0.067 1.593 -0.003 -0.009 0.138 -0.003 0.005 0.182 -0.146 -0.003 1.596 0.009 -0.003 0.133 -0.001 -0.019 0.025 -0.009 0.009 1.631 0.005 -0.001 0.126 0.013 -0.007 0.138 -0.003 0.005 0.012 -0.001 0.001 0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000 -0.003 0.002 0.005 -0.001 0.126 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4698.96732 4552.18844 5828.83559 620.60474 -493.31142 1186.06577 Hartree 6680.18442 6649.14481 8104.39638 547.08724 -421.04540 1155.50036 E(xc) -725.71400 -726.01958 -726.11601 0.15179 -0.42048 -0.24945 Local -13359.82459-13183.55576-15913.30336 -1164.14304 892.28303 -2347.69598 n-local -68.40839 -64.02503 -65.69335 -0.99078 2.05727 0.30291 augment 10.83594 10.10098 10.08519 -0.31632 1.36297 -0.14809 Kinetic 2753.23362 2746.67714 2744.07579 -0.22765 20.54273 7.54591 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 2.0370637 -2.7262488 -4.9570291 2.1659783 1.4687072 1.3214289 in kB 0.3626375 -0.4853260 -0.8824489 0.3855868 0.2614588 0.2352404 external PRESSURE = -0.3350458 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 ----------------------------------------------------------------------------------------------- 0.110E+03 -.323E+02 -.106E+03 -.109E+03 0.312E+02 0.103E+03 -.109E+01 0.124E+01 0.311E+01 -.174E-05 -.279E-04 0.114E-03 0.620E+02 0.187E+03 0.282E+02 -.616E+02 -.184E+03 -.279E+02 -.443E+00 -.292E+01 -.362E+00 0.110E-03 -.707E-04 -.342E-04 0.159E+03 0.113E+03 0.269E+02 -.158E+03 -.110E+03 -.268E+02 -.171E+01 -.268E+01 -.174E+00 0.750E-05 -.830E-05 -.139E-05 -.149E+03 -.274E+02 -.934E+02 0.147E+03 0.283E+02 0.906E+02 0.202E+01 -.227E+01 0.294E+01 -.889E-04 -.742E-04 0.366E-06 0.571E+02 -.672E+02 -.117E+03 -.534E+02 0.683E+02 0.114E+03 -.216E+01 -.354E+00 0.183E+01 -.979E-04 0.120E-04 0.605E-04 0.573E+02 -.150E+03 -.645E+02 -.552E+02 0.148E+03 0.636E+02 -.237E+01 0.214E+01 0.948E+00 -.699E-04 -.172E-03 0.118E-03 0.904E+02 0.611E+02 0.869E+01 -.924E+02 -.625E+02 -.911E+01 0.210E+01 0.150E+01 0.593E+00 0.681E-04 -.484E-04 -.170E-03 0.124E+03 0.205E+02 -.175E+02 -.124E+03 -.236E+02 0.197E+02 -.305E+00 0.312E+01 -.241E+01 0.200E-04 -.710E-04 0.965E-04 -.142E+02 -.157E+03 0.134E+02 0.152E+02 0.159E+03 -.155E+02 -.160E+01 -.299E+01 0.179E+01 0.332E-03 0.164E-03 -.744E-04 -.408E+02 0.100E+03 0.719E+02 0.449E+02 -.102E+03 -.732E+02 -.433E+01 0.162E+01 0.216E+01 0.247E-03 0.177E-03 -.235E-03 0.180E+02 0.166E+03 -.895E+02 -.181E+02 -.168E+03 0.904E+02 -.660E-01 0.175E+01 -.689E+00 0.429E-04 -.440E-04 0.115E-03 -.801E+02 -.498E+02 -.517E+02 0.762E+02 0.533E+02 0.529E+02 0.327E+01 -.317E+01 -.120E+01 -.103E-03 0.967E-04 -.154E-03 -.367E+02 -.915E+02 -.480E+02 0.359E+02 0.909E+02 0.513E+02 0.547E+00 -.259E+00 -.283E+01 -.103E-03 -.213E-03 0.407E-04 -.206E+03 0.112E+03 0.511E+02 0.209E+03 -.114E+03 -.530E+02 -.286E+01 0.166E+01 0.112E+01 0.161E-03 -.162E-03 -.109E-03 0.457E+02 0.107E+03 0.927E+02 -.476E+02 -.107E+03 -.942E+02 0.121E+01 -.932E-01 0.384E+00 -.160E-03 0.837E-04 -.456E-04 0.638E+02 0.115E+03 -.997E+02 -.659E+02 -.115E+03 0.102E+03 0.213E+01 -.573E+00 -.301E+01 0.380E-05 -.210E-04 0.117E-03 -.771E+02 -.572E+02 0.268E+03 0.113E+03 0.525E+02 -.279E+03 -.361E+02 0.465E+01 0.105E+02 0.362E-03 -.959E-04 -.199E-03 0.948E+02 -.710E+02 -.131E+03 -.104E+03 0.705E+02 0.151E+03 0.955E+01 0.747E+00 -.200E+02 0.350E-03 -.694E-06 -.349E-04 0.715E+02 -.117E+03 0.242E+03 -.371E+02 0.108E+03 -.239E+03 -.341E+02 0.816E+01 -.240E+01 0.929E-04 -.214E-03 -.156E-03 0.242E+03 -.228E+03 -.521E+02 -.226E+03 0.262E+03 0.434E+02 -.155E+02 -.337E+02 0.850E+01 0.272E-04 -.275E-03 0.234E-03 0.311E+01 0.262E+01 0.270E+03 -.265E+02 -.285E+02 -.282E+03 0.236E+02 0.260E+02 0.115E+02 -.124E-03 -.171E-03 -.408E-03 -.246E+03 0.463E+02 -.570E+02 0.253E+03 -.443E+02 0.675E+02 -.738E+01 -.116E+01 -.102E+02 -.135E-05 -.128E-03 -.169E-03 -.880E+02 -.106E+03 0.262E+03 0.800E+02 0.715E+02 -.268E+03 0.804E+01 0.349E+02 0.538E+01 -.983E-04 -.285E-03 -.252E-03 -.310E+03 -.196E+03 -.171E+02 0.337E+03 0.186E+03 -.745E+01 -.254E+02 0.106E+02 0.250E+02 -.270E-03 -.257E-03 0.120E-03 -.566E+00 0.704E+02 -.113E+02 -.627E+00 -.733E+02 0.111E+02 0.212E+01 0.418E+01 -.957E+00 0.188E-03 0.703E-04 -.846E-05 0.969E+02 0.330E+02 -.210E+03 -.957E+02 -.464E+02 0.212E+03 -.121E+01 0.131E+02 -.244E+01 0.882E-04 0.872E-05 -.205E-04 -.396E+01 -.104E+03 0.116E+03 -.737E+01 0.937E+02 -.126E+03 0.553E+01 0.755E+01 0.118E+02 0.207E-04 0.120E-04 -.341E-03 -.435E+02 0.123E+03 0.751E+00 0.416E+02 -.122E+03 0.116E+00 0.233E+01 -.259E+00 0.592E+00 0.112E-04 -.251E-04 0.366E-04 -.777E+02 0.858E+02 -.212E+03 0.652E+02 -.916E+02 0.217E+03 0.124E+02 0.567E+01 -.498E+01 0.359E-04 -.185E-04 -.174E-04 -.755E+02 0.186E+03 0.104E+03 0.612E+02 -.187E+03 -.110E+03 0.145E+02 0.922E+00 0.618E+01 0.339E-05 0.246E-03 0.129E-03 0.457E+02 0.278E+02 -.727E+02 -.473E+02 -.305E+02 0.770E+02 0.153E+01 0.269E+01 -.427E+01 -.801E-05 0.686E-05 0.480E-04 0.104E+02 -.749E+02 -.423E+02 -.915E+01 0.796E+02 0.440E+02 -.129E+01 -.481E+01 -.176E+01 0.351E-07 -.201E-04 0.403E-04 0.457E+02 -.495E+02 0.785E+02 -.518E+02 0.532E+02 -.826E+02 0.602E+01 -.367E+01 0.397E+01 0.106E-03 -.461E-04 -.176E-04 0.280E+02 0.640E+02 -.497E+02 -.288E+02 -.663E+02 0.546E+02 0.712E+00 0.229E+01 -.485E+01 0.264E-04 -.190E-04 0.203E-05 -.349E+02 0.604E+02 0.341E+02 0.396E+02 -.623E+02 -.360E+02 -.469E+01 0.187E+01 0.196E+01 0.346E-04 -.199E-04 -.115E-04 0.509E+02 0.593E+02 0.418E+02 -.549E+02 -.612E+02 -.453E+02 0.390E+01 0.175E+01 0.334E+01 0.386E-04 -.230E-04 -.156E-04 0.728E+02 0.146E+02 0.470E+02 -.766E+02 -.141E+02 -.506E+02 0.387E+01 -.530E+00 0.365E+01 0.528E-05 -.778E-05 -.149E-04 0.578E+02 0.405E+02 -.475E+02 -.600E+02 -.422E+02 0.518E+02 0.223E+01 0.174E+01 -.448E+01 -.933E-05 0.310E-05 0.362E-04 0.437E+01 0.678E+02 0.276E+02 -.122E+01 -.716E+02 -.293E+02 -.323E+01 0.390E+01 0.169E+01 0.852E-05 -.814E-05 -.215E-04 0.665E+02 -.599E+02 0.948E+02 -.716E+02 0.643E+02 -.101E+03 0.480E+01 -.406E+01 0.594E+01 -.692E-05 -.547E-05 -.848E-04 0.115E+03 0.253E+01 -.461E+02 -.122E+03 -.475E+01 0.498E+02 0.750E+01 0.212E+01 -.351E+01 -.149E-04 -.222E-04 0.582E-04 -.684E+01 -.353E+02 0.492E+02 0.768E+01 0.361E+02 -.521E+02 -.793E+00 -.865E+00 0.297E+01 0.852E-04 0.478E-05 -.118E-04 0.740E+01 -.630E+02 -.296E+02 -.717E+01 0.658E+02 0.318E+02 -.226E+00 -.251E+01 -.197E+01 0.497E-04 0.294E-05 -.113E-05 -.143E+02 0.299E+02 -.105E+02 0.168E+02 -.319E+02 0.128E+02 -.222E+01 0.144E+01 -.184E+01 -.272E-05 0.670E-05 -.349E-04 -.423E+01 0.323E+02 0.552E+02 0.423E+01 -.344E+02 -.594E+02 -.212E+00 0.143E+01 0.312E+01 0.330E-04 0.320E-04 -.257E-04 0.282E+02 0.614E+02 -.459E+01 -.303E+02 -.637E+02 0.348E+01 0.196E+01 0.215E+01 0.116E+01 0.427E-04 -.742E-05 0.302E-05 -.167E+02 0.421E+02 -.331E+02 0.195E+02 -.435E+02 0.343E+02 -.262E+01 0.133E+01 -.118E+01 0.109E-04 0.846E-05 -.241E-04 0.870E+02 -.173E+02 -.284E+02 -.936E+02 0.194E+02 0.275E+02 0.675E+01 -.199E+01 0.108E+01 0.556E-04 -.105E-04 0.285E-04 -.210E+02 -.416E+02 -.799E+02 0.245E+02 0.458E+02 0.847E+02 -.367E+01 -.400E+01 -.479E+01 -.695E-05 -.140E-04 -.341E-04 -.588E+02 -.539E+02 0.442E+02 0.744E+02 0.614E+02 -.493E+02 -.892E+01 -.490E+01 0.272E+01 -.942E-04 -.507E-04 -.384E-04 0.301E+02 -.787E+02 -.387E+02 -.345E+02 0.849E+02 0.450E+02 0.342E+01 -.515E+01 -.499E+01 0.607E-04 -.639E-04 -.105E-03 -.255E+02 -.952E+01 -.849E+02 0.249E+02 0.959E+01 0.902E+02 0.604E+00 0.184E+00 -.522E+01 -.262E-04 -.953E-05 0.109E-04 -.966E+02 0.151E+02 -.679E+01 0.102E+03 -.167E+02 0.588E+01 -.503E+01 0.175E+01 0.726E+00 -.529E-04 -.174E-04 -.859E-05 -.340E+02 -.590E+02 0.838E+02 0.369E+02 0.651E+02 -.875E+02 -.302E+01 -.627E+01 0.390E+01 -.411E-04 -.794E-04 -.624E-04 0.121E+01 -.185E+02 -.883E+02 -.219E-01 0.192E+02 0.959E+02 -.719E+00 -.465E+00 -.596E+01 -.238E-04 0.316E-05 0.619E-04 0.363E+02 0.360E+02 -.186E+02 -.404E+02 -.440E+02 0.174E+02 0.262E+01 0.581E+01 0.790E+00 -.336E-04 -.975E-05 0.839E-05 0.507E+02 -.583E+02 -.834E+01 -.553E+02 0.634E+02 0.624E+01 0.376E+01 -.426E+01 0.159E+01 -.369E-04 -.254E-05 0.616E-05 0.125E+02 -.829E+02 0.146E+02 -.128E+02 0.881E+02 -.169E+02 0.208E+00 -.494E+01 0.220E+01 -.238E-04 -.588E-04 0.309E-04 0.550E+01 -.370E+02 -.736E+02 -.531E+01 0.376E+02 0.791E+02 -.910E-01 -.660E+00 -.536E+01 -.156E-04 -.283E-04 0.727E-04 0.627E+02 -.146E+02 0.889E+00 -.676E+02 0.121E+02 -.211E+01 0.480E+01 0.239E+01 0.117E+01 -.231E-04 -.382E-04 0.158E-04 -.295E+02 -.888E+02 0.895E+02 0.309E+02 0.951E+02 -.948E+02 -.150E+01 -.631E+01 0.517E+01 -.105E-04 -.298E-04 -.998E-04 -.399E+02 -.865E+02 -.744E+02 0.404E+02 0.916E+02 0.798E+02 -.549E+00 -.540E+01 -.587E+01 -.180E-04 -.794E-05 0.797E-04 -.465E+02 0.147E+02 0.532E+02 0.471E+02 -.149E+02 -.561E+02 -.575E+00 0.724E-01 0.296E+01 0.193E-04 0.105E-04 -.355E-04 -.728E+02 0.286E+02 -.189E+02 0.758E+02 -.299E+02 0.209E+02 -.256E+01 0.932E+00 -.176E+01 0.281E-05 -.236E-04 -.548E-05 0.356E+02 0.462E+02 0.113E+01 -.381E+02 -.475E+02 -.201E+00 0.258E+01 0.133E+01 -.877E+00 -.335E-04 0.598E-05 -.313E-06 0.529E+01 0.249E+01 0.539E+02 -.578E+01 -.973E+00 -.561E+02 0.587E+00 -.165E+01 0.241E+01 -.162E-04 0.357E-04 -.222E-04 0.331E+02 -.155E+01 -.302E+02 -.358E+02 0.388E+01 0.304E+02 0.247E+01 -.206E+01 -.248E+00 0.226E-05 -.412E-06 0.122E-04 0.161E+02 0.588E+02 -.250E+02 -.171E+02 -.614E+02 0.253E+02 0.107E+01 0.279E+01 -.298E+00 0.120E-04 0.109E-04 -.184E-04 -.278E+02 -.576E+02 -.574E+02 0.290E+02 0.651E+02 0.595E+02 -.109E+01 -.712E+01 -.184E+01 -.862E-05 -.208E-04 -.146E-05 -.781E+02 0.579E+02 -.458E+02 0.842E+02 -.622E+02 0.474E+02 -.586E+01 0.420E+01 -.156E+01 -.178E-04 0.200E-04 -.318E-04 -.706E+02 0.127E+02 0.655E+02 0.755E+02 -.113E+02 -.701E+02 -.503E+01 -.146E+01 0.472E+01 0.543E-04 0.800E-04 -.291E-04 -.349E+02 0.850E+02 -.311E+02 0.367E+02 -.904E+02 0.352E+02 -.185E+01 0.547E+01 -.414E+01 0.676E-05 0.100E-04 0.730E-04 ----------------------------------------------------------------------------------------------- 0.416E+02 -.537E+02 -.332E+02 0.277E-12 0.995E-13 0.711E-14 -.416E+02 0.537E+02 0.332E+02 0.118E-02 -.192E-02 -.142E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.59767 10.51725 5.02109 -0.202608 0.056739 -0.005467 8.18190 7.90519 4.30544 -0.007128 -0.058416 0.022793 4.27653 9.09534 3.54462 -0.031802 -0.068657 0.005088 19.44028 12.92835 7.17309 -0.248744 -1.358694 0.117360 16.70168 11.63735 7.61008 1.537403 0.738182 -0.632577 17.72312 15.51199 7.15615 -0.241254 0.234057 0.016106 8.18230 9.76028 4.38706 0.142812 0.087462 0.169109 5.21147 10.69670 3.81787 -0.202275 0.052929 -0.187317 10.85935 10.73365 5.54068 -0.590375 -0.985437 -0.286880 13.42109 9.41383 5.28480 -0.178584 0.065112 0.859540 11.36221 8.37011 7.41229 -0.191799 -0.010016 0.271088 18.27092 11.54571 6.59587 -0.641845 0.327527 0.003010 19.17520 14.60530 6.45920 -0.265391 -0.800607 0.384038 18.96886 8.42116 6.40241 -0.251148 -0.066654 -0.821524 16.98482 6.46479 5.35950 -0.708318 -0.500312 -1.179006 16.82546 7.37166 8.27735 -0.042220 -0.774683 -0.767424 8.60267 10.39883 2.92291 -0.006236 -0.022039 -0.010391 9.27893 10.22440 5.52749 0.625819 0.262645 0.200639 5.94702 11.23094 2.40344 0.269308 -0.297494 0.522551 4.13826 11.90536 4.23659 0.370433 0.065954 -0.203447 17.80946 11.73611 5.01080 0.285018 0.161412 -0.162301 18.82318 9.99869 6.78615 0.032295 0.836880 0.325735 19.03356 14.31629 4.83358 -0.049826 0.148914 -0.443000 20.53438 15.47787 6.66686 0.922958 1.201023 0.449132 11.84400 9.37681 6.09121 0.930722 1.208916 -1.217960 10.53315 9.19152 8.68096 -0.082391 -0.254181 -0.228420 13.86205 11.04454 5.02524 -5.804201 -2.934292 1.558661 17.54407 7.44858 6.64124 0.423095 0.719294 1.459263 17.89687 7.72438 9.56228 -0.103028 -0.069882 -0.038704 17.99154 5.19430 4.76346 0.250942 -0.008756 -0.045839 6.27036 9.94719 5.90604 -0.057649 0.002174 0.002307 6.86726 11.52815 5.37824 0.004760 -0.057278 -0.025782 7.85937 10.83822 2.46273 -0.051301 0.046348 -0.056960 8.02771 7.44937 5.29314 -0.019492 -0.012885 0.034008 9.13678 7.53227 3.90766 0.027006 0.029290 -0.011187 7.38762 7.56174 3.63471 -0.130711 -0.152600 -0.116982 3.47848 9.21452 2.79253 0.048364 -0.027523 0.050399 3.81212 8.74626 4.48484 0.027002 0.026177 -0.103698 4.95229 8.29401 3.19697 -0.077166 0.096810 0.026698 5.39504 11.67421 1.75636 -0.334947 0.267654 -0.383781 3.30255 11.63882 4.62925 -0.376793 -0.098599 0.169625 11.24609 11.13121 4.15730 0.044689 -0.042705 0.089775 10.97601 11.88809 6.44612 -0.000836 0.278918 0.270105 14.40396 8.73723 6.12625 0.311484 -0.508861 0.491269 13.48400 8.79878 3.99387 -0.211394 -0.690670 -1.059841 10.42836 7.35280 6.87666 -0.141573 -0.177300 0.044902 12.59090 7.75398 7.96428 0.124657 -0.092522 0.077166 9.57007 9.49232 8.52499 0.222925 0.068520 0.186892 11.04364 9.76645 9.34368 -0.142266 0.113042 0.031926 14.63106 11.45036 4.79166 6.708114 2.619311 -2.471142 13.43570 11.67131 5.65112 -0.982175 1.118710 1.245706 19.30355 12.90157 8.26718 0.015881 0.254078 0.059615 20.46881 12.58119 7.01182 0.265084 0.190383 -0.187649 18.19601 12.51346 4.55025 -0.067661 -0.158473 0.176587 16.84535 11.72338 8.65035 0.470561 0.247142 1.672636 16.27463 10.70451 7.47449 -1.455221 -2.123191 -0.443807 16.03002 12.40710 7.31709 -0.763901 0.842750 -0.508066 17.69245 16.51166 6.70653 -0.082891 0.218473 -0.034094 17.75999 15.64213 8.24636 0.096558 -0.038581 0.061386 16.77088 15.02670 6.91938 -0.126215 -0.129550 -0.050583 19.20870 15.07055 4.24842 -0.019939 -0.027257 -0.096220 20.57238 16.13337 7.39394 -0.001568 -0.335597 -0.436456 19.26110 8.34478 4.92851 0.069145 -0.133597 0.149621 20.11399 7.98060 7.19834 0.353426 -0.320741 0.268732 15.71697 5.81494 5.83112 0.122161 0.089654 0.054023 16.70698 7.30958 4.13803 0.095961 -0.123769 0.264711 15.71745 8.33081 8.39721 -0.207551 0.272170 0.046984 16.30697 5.96234 8.42580 0.123424 0.257881 0.022019 18.05570 8.68968 9.80279 0.121514 0.391442 0.191115 18.70602 7.15504 9.76513 0.234430 -0.157227 0.059273 18.73230 5.40968 4.09233 -0.155870 -0.034898 0.153711 18.26873 4.41845 5.36394 -0.021657 0.055968 -0.048799 ----------------------------------------------------------------------------------- total drift: -0.003871 -0.051349 0.004778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.1486231949 eV energy without entropy= -382.1854740855 energy(sigma->0) = -382.16090683 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.673 1.503 0.013 2.189 2 0.673 1.512 0.017 2.202 3 0.671 1.500 0.017 2.187 4 0.673 1.497 0.013 2.183 5 0.683 1.574 0.020 2.278 6 0.673 1.518 0.017 2.208 7 0.672 0.974 0.341 1.986 8 0.673 0.961 0.317 1.951 9 0.679 0.963 0.262 1.904 10 0.684 1.006 0.246 1.936 11 0.680 0.994 0.246 1.920 12 0.664 0.950 0.326 1.940 13 0.676 0.996 0.351 2.023 14 0.675 0.973 0.282 1.931 15 0.678 0.989 0.249 1.917 16 0.681 0.978 0.232 1.890 17 1.244 2.951 0.010 4.205 18 1.239 2.965 0.005 4.210 19 1.241 2.958 0.010 4.209 20 1.245 2.948 0.011 4.203 21 1.244 2.945 0.010 4.198 22 1.232 2.983 0.004 4.220 23 1.243 2.956 0.010 4.210 24 1.244 2.957 0.010 4.211 25 0.972 2.191 0.006 3.169 26 0.959 2.241 0.013 3.213 27 0.975 2.334 0.018 3.326 28 0.975 2.199 0.006 3.181 29 0.963 2.251 0.014 3.228 30 0.964 2.230 0.014 3.208 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.166 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.160 0.002 0.000 0.163 40 0.158 0.006 0.000 0.164 41 0.158 0.006 0.000 0.164 42 0.151 0.001 0.000 0.151 43 0.155 0.001 0.000 0.155 44 0.156 0.001 0.000 0.157 45 0.160 0.001 0.000 0.160 46 0.154 0.001 0.000 0.154 47 0.153 0.001 0.000 0.153 48 0.159 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.197 0.007 0.000 0.204 51 0.172 0.005 0.000 0.177 52 0.160 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.172 0.003 0.000 0.175 56 0.176 0.003 0.000 0.179 57 0.170 0.002 0.000 0.172 58 0.162 0.002 0.000 0.165 59 0.162 0.002 0.000 0.164 60 0.162 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.151 0.005 0.000 0.157 63 0.151 0.001 0.000 0.152 64 0.156 0.001 0.000 0.157 65 0.151 0.001 0.000 0.152 66 0.149 0.001 0.000 0.150 67 0.154 0.001 0.000 0.155 68 0.150 0.001 0.000 0.150 69 0.163 0.004 0.000 0.168 70 0.163 0.004 0.000 0.167 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.25 56.11 3.10 92.46 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 681.055 User time (sec): 601.777 System time (sec): 79.278 Elapsed time (sec): 680.869 Maximum memory used (kb): 1292548. Average memory used (kb): N/A Minor page faults: 373690 Major page faults: 0 Voluntary context switches: 12444