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 08:11:09 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.266- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.557 0.580 0.503- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.262 0.491 0.272- 18 1.64 17 1.66 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.66 25 1.75 10 0.442 0.475 0.347- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.614 0.575 0.452- 21 1.65 22 1.66 5 1.86 4 1.88 13 0.650 0.725 0.453- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.643 0.421 0.447- 63 1.49 64 1.50 22 1.64 28 1.73 15 0.579 0.319 0.376- 65 1.49 66 1.50 30 1.69 28 1.79 16 0.572 0.365 0.568- 67 1.48 68 1.48 28 1.72 29 1.85 17 0.274 0.522 0.173- 33 0.98 7 1.66 18 0.302 0.511 0.342- 7 1.64 9 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.67 20 0.126 0.598 0.261- 41 0.97 8 1.67 21 0.609 0.583 0.342- 54 0.98 12 1.65 22 0.634 0.500 0.475- 14 1.64 12 1.66 23 0.647 0.713 0.343- 61 0.97 13 1.67 24 0.698 0.767 0.469- 62 0.96 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.03 11 1.72 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.598 0.370 0.467- 16 1.72 14 1.73 15 1.79 29 0.611 0.385 0.660- 70 0.94 69 0.97 16 1.85 30 0.612 0.258 0.338- 71 1.03 72 1.05 15 1.69 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.378 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.278- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.287- 20 0.97 42 0.370 0.561 0.260- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.400- 10 1.50 45 0.444 0.457 0.251- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.03 50 0.487 0.569 0.308- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.649 0.639 0.571- 4 1.10 53 0.687 0.620 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.557 0.571 0.576- 5 1.10 56 0.537 0.541 0.472- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.781 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.304- 23 0.97 62 0.698 0.801 0.514- 24 0.96 63 0.655 0.416 0.351- 14 1.49 64 0.683 0.401 0.502- 14 1.50 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.50 67 0.536 0.414 0.579- 16 1.48 68 0.556 0.296 0.584- 16 1.48 69 0.614 0.432 0.673- 29 0.97 70 0.635 0.356 0.672- 29 0.94 71 0.637 0.268 0.294- 30 1.03 72 0.622 0.218 0.379- 30 1.05 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) 0.208057640 0.528180170 0.313968890 0.259559060 0.397515650 0.266110480 0.129553690 0.457138040 0.215335160 0.653179310 0.638247160 0.498260160 0.557289270 0.579940790 0.503356600 0.602511750 0.774956130 0.497941450 0.261903960 0.490714740 0.272392730 0.161429460 0.536585750 0.233199990 0.353463270 0.540809950 0.349085270 0.441749450 0.475409120 0.347145880 0.367592330 0.423274100 0.473150700 0.613581530 0.574616080 0.451606390 0.650361860 0.724761180 0.453179270 0.643171300 0.421344090 0.447140430 0.578519230 0.319183050 0.376241190 0.571832550 0.364814700 0.568147790 0.273930710 0.522133030 0.172985580 0.301702580 0.511467140 0.342382410 0.185698810 0.562668470 0.138881110 0.126222420 0.597570830 0.261397460 0.609223740 0.582771670 0.342347410 0.633748870 0.499531880 0.475097390 0.647035630 0.713118860 0.342853970 0.697785160 0.766654300 0.469459150 0.387926490 0.477596830 0.390426480 0.338108750 0.460511570 0.558432640 0.462334250 0.556047260 0.351093540 0.598015540 0.369617670 0.466619300 0.610505540 0.385279600 0.660237320 0.612091530 0.257907340 0.337996100 0.196343110 0.499833770 0.372525080 0.215980510 0.579126090 0.337654670 0.248934960 0.544287360 0.143388860 0.254288070 0.374260990 0.331699460 0.291262490 0.378480620 0.239256550 0.232812310 0.381072550 0.221042900 0.103107240 0.463693260 0.165235310 0.113834760 0.439748640 0.277535100 0.151693270 0.416907680 0.191894270 0.167018570 0.585827780 0.096134970 0.097681470 0.584887290 0.286524820 0.369893520 0.561043200 0.259626040 0.352016500 0.599287020 0.410316000 0.466360220 0.423761110 0.400453710 0.443902740 0.456680080 0.250992280 0.336226090 0.374004640 0.432427950 0.407178860 0.388795150 0.511899460 0.306687470 0.477227580 0.546883150 0.354124400 0.491902320 0.602203840 0.487173160 0.569291410 0.308271280 0.466936230 0.578191340 0.411299800 0.648626680 0.639387400 0.571221570 0.687304940 0.620102360 0.485759380 0.622551810 0.624063880 0.318906910 0.557022160 0.571459200 0.575746470 0.536595630 0.541192730 0.471792150 0.541873190 0.629026770 0.490127850 0.601616000 0.825467330 0.468615130 0.604584660 0.780620780 0.570936860 0.570330760 0.750862000 0.483208380 0.653944760 0.751052420 0.304450070 0.697906680 0.801254040 0.513940920 0.654609490 0.416353700 0.350660020 0.682613300 0.401058230 0.502461930 0.536338160 0.288581000 0.409882330 0.569953200 0.363133130 0.297324150 0.535552600 0.414218560 0.579238150 0.556330090 0.295588750 0.583865370 0.614264640 0.432289780 0.672994920 0.634519210 0.356289330 0.671622960 0.637344190 0.268273340 0.293919030 0.622254170 0.218350950 0.379395770 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) 0.20805764 0.52818017 0.31396889 0.25955906 0.39751565 0.26611048 0.12955369 0.45713804 0.21533516 0.65317931 0.63824716 0.49826016 0.55728927 0.57994079 0.50335660 0.60251175 0.77495613 0.49794145 0.26190396 0.49071474 0.27239273 0.16142946 0.53658575 0.23319999 0.35346327 0.54080995 0.34908527 0.44174945 0.47540912 0.34714588 0.36759233 0.42327410 0.47315070 0.61358153 0.57461608 0.45160639 0.65036186 0.72476118 0.45317927 0.64317130 0.42134409 0.44714043 0.57851923 0.31918305 0.37624119 0.57183255 0.36481470 0.56814779 0.27393071 0.52213303 0.17298558 0.30170258 0.51146714 0.34238241 0.18569881 0.56266847 0.13888111 0.12622242 0.59757083 0.26139746 0.60922374 0.58277167 0.34234741 0.63374887 0.49953188 0.47509739 0.64703563 0.71311886 0.34285397 0.69778516 0.76665430 0.46945915 0.38792649 0.47759683 0.39042648 0.33810875 0.46051157 0.55843264 0.46233425 0.55604726 0.35109354 0.59801554 0.36961767 0.46661930 0.61050554 0.38527960 0.66023732 0.61209153 0.25790734 0.33799610 0.19634311 0.49983377 0.37252508 0.21598051 0.57912609 0.33765467 0.24893496 0.54428736 0.14338886 0.25428807 0.37426099 0.33169946 0.29126249 0.37848062 0.23925655 0.23281231 0.38107255 0.22104290 0.10310724 0.46369326 0.16523531 0.11383476 0.43974864 0.27753510 0.15169327 0.41690768 0.19189427 0.16701857 0.58582778 0.09613497 0.09768147 0.58488729 0.28652482 0.36989352 0.56104320 0.25962604 0.35201650 0.59928702 0.41031600 0.46636022 0.42376111 0.40045371 0.44390274 0.45668008 0.25099228 0.33622609 0.37400464 0.43242795 0.40717886 0.38879515 0.51189946 0.30668747 0.47722758 0.54688315 0.35412440 0.49190232 0.60220384 0.48717316 0.56929141 0.30827128 0.46693623 0.57819134 0.41129980 0.64862668 0.63938740 0.57122157 0.68730494 0.62010236 0.48575938 0.62255181 0.62406388 0.31890691 0.55702216 0.57145920 0.57574647 0.53659563 0.54119273 0.47179215 0.54187319 0.62902677 0.49012785 0.60161600 0.82546733 0.46861513 0.60458466 0.78062078 0.57093686 0.57033076 0.75086200 0.48320838 0.65394476 0.75105242 0.30445007 0.69790668 0.80125404 0.51394092 0.65460949 0.41635370 0.35066002 0.68261330 0.40105823 0.50246193 0.53633816 0.28858100 0.40988233 0.56995320 0.36313313 0.29732415 0.53555260 0.41421856 0.57923815 0.55633009 0.29558875 0.58386537 0.61426464 0.43228978 0.67299492 0.63451921 0.35628933 0.67162296 0.63734419 0.26827334 0.29391903 0.62225417 0.21835095 0.37939577 position of ions in cartesian coordinates (Angst): 6.24172920 10.56360340 4.70953335 7.78677180 7.95031300 3.99165720 3.88661070 9.14276080 3.23002740 19.59537930 12.76494320 7.47390240 16.71867810 11.59881580 7.55034900 18.07535250 15.49912260 7.46912175 7.85711880 9.81429480 4.08589095 4.84288380 10.73171500 3.49799985 10.60389810 10.81619900 5.23627905 13.25248350 9.50818240 5.20718820 11.02776990 8.46548200 7.09726050 18.40744590 11.49232160 6.77409585 19.51085580 14.49522360 6.79768905 19.29513900 8.42688180 6.70710645 17.35557690 6.38366100 5.64361785 17.15497650 7.29629400 8.52221685 8.21792130 10.44266060 2.59478370 9.05107740 10.22934280 5.13573615 5.57096430 11.25336940 2.08321665 3.78667260 11.95141660 3.92096190 18.27671220 11.65543340 5.13521115 19.01246610 9.99063760 7.12646085 19.41106890 14.26237720 5.14280955 20.93355480 15.33308600 7.04188725 11.63779470 9.55193660 5.85639720 10.14326250 9.21023140 8.37648960 13.87002750 11.12094520 5.26640310 17.94046620 7.39235340 6.99928950 18.31516620 7.70559200 9.90355980 18.36274590 5.15814680 5.06994150 5.89029330 9.99667540 5.58787620 6.47941530 11.58252180 5.06482005 7.46804880 10.88574720 2.15083290 7.62864210 7.48521980 4.97549190 8.73787470 7.56961240 3.58884825 6.98436930 7.62145100 3.31564350 3.09321720 9.27386520 2.47852965 3.41504280 8.79497280 4.16302650 4.55079810 8.33815360 2.87841405 5.01055710 11.71655560 1.44202455 2.93044410 11.69774580 4.29787230 11.09680560 11.22086400 3.89439060 10.56049500 11.98574040 6.15474000 13.99080660 8.47522220 6.00680565 13.31708220 9.13360160 3.76488420 10.08678270 7.48009280 6.48641925 12.21536580 7.77590300 7.67849190 9.20062410 9.54455160 8.20324725 10.62373200 9.83804640 9.03305760 14.61519480 11.38582820 4.62406920 14.00808690 11.56382680 6.16949700 19.45880040 12.78774800 8.56832355 20.61914820 12.40204720 7.28639070 18.67655430 12.48127760 4.78360365 16.71066480 11.42918400 8.63619705 16.09786890 10.82385460 7.07688225 16.25619570 12.58053540 7.35191775 18.04848000 16.50934660 7.02922695 18.13753980 15.61241560 8.56405290 17.10992280 15.01724000 7.24812570 19.61834280 15.02104840 4.56675105 20.93720040 16.02508080 7.70911380 19.63828470 8.32707400 5.25990030 20.47839900 8.02116460 7.53692895 16.09014480 5.77162000 6.14823495 17.09859600 7.26266260 4.45986225 16.06657800 8.28437120 8.68857225 16.68990270 5.91177500 8.75798055 18.42793920 8.64579560 10.09492380 19.03557630 7.12578660 10.07434440 19.12032570 5.36546680 4.40878545 18.66762510 4.36701900 5.69093655 -------------------------------------------------------------------------------------------------------- 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 563024. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. 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 2397 Maximum index for augmentation-charges 1421 (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) : 0.1450635E+04 (-0.4420131E+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 = 14177.80922251 -Hartree energ DENC = -19693.54627165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87463583 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00058605 eigenvalues EBANDS = -1103.35242443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.63452840 eV energy without entropy = 1450.63511444 energy(sigma->0) = 1450.63472375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221983E+04 (-0.1145780E+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 = 14177.80922251 -Hartree energ DENC = -19693.54627165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87463583 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05476603 eigenvalues EBANDS = -2325.39056624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.65173867 eV energy without entropy = 228.59697264 energy(sigma->0) = 228.63348333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5903942E+03 (-0.5872206E+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 = 14177.80922251 -Hartree energ DENC = -19693.54627165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87463583 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03570016 eigenvalues EBANDS = -2915.76574449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.74250545 eV energy without entropy = -361.77820561 energy(sigma->0) = -361.75440550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7152397E+02 (-0.7128825E+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 = 14177.80922251 -Hartree energ DENC = -19693.54627165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87463583 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04031411 eigenvalues EBANDS = -2987.29432965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26647666 eV energy without entropy = -433.30679078 energy(sigma->0) = -433.27991470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1616323E+01 (-0.1613448E+01) number of electron 184.0000008 magnetization augmentation part 8.3048291 magnetization Broyden mixing: rms(total) = 0.42715E+01 rms(broyden)= 0.42690E+01 rms(prec ) = 0.44321E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -19693.54627165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87463583 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04034880 eigenvalues EBANDS = -2988.91068704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.88279937 eV energy without entropy = -434.92314816 energy(sigma->0) = -434.89624896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4626881E+02 (-0.1486367E+02) number of electron 184.0000014 magnetization augmentation part 6.4033743 magnetization Broyden mixing: rms(total) = 0.20865E+01 rms(broyden)= 0.20858E+01 rms(prec ) = 0.21246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1487 1.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20122.95778552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.27373998 PAW double counting = 10117.03542427 -9971.55987091 entropy T*S EENTRO = 0.01477441 eigenvalues EBANDS = -2533.47120333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.61399299 eV energy without entropy = -388.62876740 energy(sigma->0) = -388.61891779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3490748E+01 (-0.1273051E+01) number of electron 184.0000015 magnetization augmentation part 6.1094754 magnetization Broyden mixing: rms(total) = 0.10412E+01 rms(broyden)= 0.10410E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20265.13182377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.48882032 PAW double counting = 15011.07229516 -14866.32320882 entropy T*S EENTRO = 0.01485804 eigenvalues EBANDS = -2395.29511423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.12324519 eV energy without entropy = -385.13810324 energy(sigma->0) = -385.12819787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459391E+01 (-0.1714369E+00) number of electron 184.0000014 magnetization augmentation part 6.2038338 magnetization Broyden mixing: rms(total) = 0.41961E+00 rms(broyden)= 0.41958E+00 rms(prec ) = 0.43838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 2.3282 1.0848 1.0848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20338.60511104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.48197206 PAW double counting = 17221.39386054 -17076.86164757 entropy T*S EENTRO = 0.02036862 eigenvalues EBANDS = -2324.14422514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66385442 eV energy without entropy = -383.68422304 energy(sigma->0) = -383.67064396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5873401E+00 (-0.6061336E-01) number of electron 184.0000014 magnetization augmentation part 6.1712572 magnetization Broyden mixing: rms(total) = 0.94417E-01 rms(broyden)= 0.94328E-01 rms(prec ) = 0.11586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 2.2720 1.0412 1.0412 1.3151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20425.97544397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86666804 PAW double counting = 18949.36275790 -18805.15173517 entropy T*S EENTRO = 0.03802321 eigenvalues EBANDS = -2240.26771245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07651432 eV energy without entropy = -383.11453753 energy(sigma->0) = -383.08918873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2948928E-01 (-0.4402584E-01) number of electron 184.0000014 magnetization augmentation part 6.1642216 magnetization Broyden mixing: rms(total) = 0.10419E+00 rms(broyden)= 0.10399E+00 rms(prec ) = 0.11942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 2.2558 1.4148 1.0462 1.0462 0.4064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20446.70934895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27262674 PAW double counting = 18936.21861363 -18791.94019932 entropy T*S EENTRO = 0.03485853 eigenvalues EBANDS = -2219.97450378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04702504 eV energy without entropy = -383.08188357 energy(sigma->0) = -383.05864455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3423583E-01 (-0.5876099E-02) number of electron 184.0000014 magnetization augmentation part 6.1633896 magnetization Broyden mixing: rms(total) = 0.83287E-01 rms(broyden)= 0.83226E-01 rms(prec ) = 0.97924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 2.2428 1.5111 1.0525 1.0525 0.5284 0.5284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20453.91454472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40569083 PAW double counting = 18939.53757996 -18795.23364260 entropy T*S EENTRO = 0.03912652 eigenvalues EBANDS = -2212.89792731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01278921 eV energy without entropy = -383.05191573 energy(sigma->0) = -383.02583138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1065885E-01 (-0.1076533E-01) number of electron 184.0000014 magnetization augmentation part 6.1599523 magnetization Broyden mixing: rms(total) = 0.52524E-01 rms(broyden)= 0.52288E-01 rms(prec ) = 0.68279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 2.1620 2.1620 1.1337 1.1337 0.8995 0.4542 0.4542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20460.73974808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53168407 PAW double counting = 18944.83389562 -18800.51105022 entropy T*S EENTRO = 0.03758218 eigenvalues EBANDS = -2206.20542204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00213035 eV energy without entropy = -383.03971254 energy(sigma->0) = -383.01465775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2183973E-01 (-0.2007377E-02) number of electron 184.0000014 magnetization augmentation part 6.1625020 magnetization Broyden mixing: rms(total) = 0.41506E-01 rms(broyden)= 0.41479E-01 rms(prec ) = 0.53686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 2.6141 2.6141 1.1061 1.1061 0.9907 0.7751 0.4681 0.4681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20481.03093046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85835839 PAW double counting = 18944.63496164 -18800.24916009 entropy T*S EENTRO = 0.03817714 eigenvalues EBANDS = -2186.28262535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98029062 eV energy without entropy = -383.01846776 energy(sigma->0) = -382.99301634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7780233E-02 (-0.2170413E-02) number of electron 184.0000014 magnetization augmentation part 6.1610540 magnetization Broyden mixing: rms(total) = 0.28111E-01 rms(broyden)= 0.27931E-01 rms(prec ) = 0.35685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 2.6870 2.6870 1.1225 1.1225 0.9201 0.8810 0.8810 0.4597 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20498.88246165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13994352 PAW double counting = 18935.07534923 -18790.65662824 entropy T*S EENTRO = 0.03706055 eigenvalues EBANDS = -2168.73670191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97251039 eV energy without entropy = -383.00957094 energy(sigma->0) = -382.98486391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6470711E-02 (-0.1030426E-02) number of electron 184.0000014 magnetization augmentation part 6.1579967 magnetization Broyden mixing: rms(total) = 0.16725E-01 rms(broyden)= 0.16671E-01 rms(prec ) = 0.23836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 3.2641 2.5285 1.1751 1.1751 1.0197 1.0197 0.8340 0.8340 0.4596 0.4596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20506.29587629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20735988 PAW double counting = 18918.27541276 -18773.85292937 entropy T*S EENTRO = 0.03733721 eigenvalues EBANDS = -2161.40121341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97898110 eV energy without entropy = -383.01631831 energy(sigma->0) = -382.99142684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7975556E-02 (-0.7865362E-03) number of electron 184.0000014 magnetization augmentation part 6.1562576 magnetization Broyden mixing: rms(total) = 0.26311E-01 rms(broyden)= 0.26256E-01 rms(prec ) = 0.30917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 3.8221 2.4949 1.7122 1.2461 1.0321 1.0321 0.9637 0.7053 0.7053 0.4628 0.4628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20516.02977308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30523517 PAW double counting = 18904.88175358 -18760.45140611 entropy T*S EENTRO = 0.03747576 eigenvalues EBANDS = -2151.78117008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98695666 eV energy without entropy = -383.02443242 energy(sigma->0) = -382.99944858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8794781E-02 (-0.2584610E-02) number of electron 184.0000014 magnetization augmentation part 6.1567150 magnetization Broyden mixing: rms(total) = 0.33849E-01 rms(broyden)= 0.33666E-01 rms(prec ) = 0.37906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 4.3864 2.5541 2.3174 1.0736 1.0736 1.0298 0.8980 0.8980 0.4612 0.4612 0.6516 0.6516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20523.50651303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35862796 PAW double counting = 18895.10082102 -18750.66793041 entropy T*S EENTRO = 0.03790444 eigenvalues EBANDS = -2144.36958953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99575144 eV energy without entropy = -383.03365588 energy(sigma->0) = -383.00838625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8099879E-02 (-0.1220760E-02) number of electron 184.0000014 magnetization augmentation part 6.1557619 magnetization Broyden mixing: rms(total) = 0.17630E-01 rms(broyden)= 0.17434E-01 rms(prec ) = 0.19735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 5.1062 2.5055 2.5055 1.0988 1.0988 1.1252 1.1252 1.0133 0.4607 0.4607 0.6992 0.6992 0.5171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20528.32291825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37691271 PAW double counting = 18890.56229122 -18746.13048910 entropy T*S EENTRO = 0.03721146 eigenvalues EBANDS = -2139.57778747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00385132 eV energy without entropy = -383.04106277 energy(sigma->0) = -383.01625514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7663566E-02 (-0.1155738E-03) number of electron 184.0000014 magnetization augmentation part 6.1568110 magnetization Broyden mixing: rms(total) = 0.13480E-01 rms(broyden)= 0.13476E-01 rms(prec ) = 0.15157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 5.9424 2.7498 2.4140 1.2848 1.1970 1.1970 1.0252 1.0252 0.4606 0.4606 0.7836 0.7836 0.6224 0.6224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20531.00901268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37937973 PAW double counting = 18891.90841685 -18747.47423050 entropy T*S EENTRO = 0.03709621 eigenvalues EBANDS = -2136.90409260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01151488 eV energy without entropy = -383.04861109 energy(sigma->0) = -383.02388029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5985791E-02 (-0.1930019E-03) number of electron 184.0000014 magnetization augmentation part 6.1570063 magnetization Broyden mixing: rms(total) = 0.49002E-02 rms(broyden)= 0.47854E-02 rms(prec ) = 0.56344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 6.4957 2.9515 2.3547 1.4192 1.4192 1.3578 1.1020 1.1020 0.4605 0.4605 0.8555 0.8555 0.7285 0.6283 0.6283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20532.55742980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37626777 PAW double counting = 18894.41193890 -18749.97608223 entropy T*S EENTRO = 0.03700702 eigenvalues EBANDS = -2135.36013044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01750067 eV energy without entropy = -383.05450769 energy(sigma->0) = -383.02983635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5157802E-02 (-0.3302634E-04) number of electron 184.0000014 magnetization augmentation part 6.1566493 magnetization Broyden mixing: rms(total) = 0.49380E-02 rms(broyden)= 0.49304E-02 rms(prec ) = 0.55790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5815 6.9191 3.4840 2.3477 2.3477 1.0766 1.0766 1.2313 0.4605 0.4605 1.0614 0.9425 0.9425 0.9281 0.6640 0.6640 0.6978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20533.23375440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36984271 PAW double counting = 18898.14909944 -18753.71249136 entropy T*S EENTRO = 0.03701660 eigenvalues EBANDS = -2134.68329959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02265848 eV energy without entropy = -383.05967508 energy(sigma->0) = -383.03499734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4224261E-02 (-0.2665400E-04) number of electron 184.0000014 magnetization augmentation part 6.1565600 magnetization Broyden mixing: rms(total) = 0.37057E-02 rms(broyden)= 0.37049E-02 rms(prec ) = 0.41413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6232 7.5201 3.7668 2.4116 2.4116 1.2562 1.2562 1.1492 1.1185 1.1185 0.4605 0.4605 0.9354 0.9354 0.7991 0.6505 0.6505 0.6940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20533.66044274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36256908 PAW double counting = 18902.89228809 -18758.45550114 entropy T*S EENTRO = 0.03700080 eigenvalues EBANDS = -2134.25372494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02688274 eV energy without entropy = -383.06388354 energy(sigma->0) = -383.03921634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1199649E-02 (-0.8592011E-05) number of electron 184.0000014 magnetization augmentation part 6.1566732 magnetization Broyden mixing: rms(total) = 0.13557E-02 rms(broyden)= 0.13284E-02 rms(prec ) = 0.15206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6163 7.5549 4.1620 2.4700 2.4700 1.2998 1.2998 1.0982 1.0982 0.4605 0.4605 1.0943 1.0337 1.0337 0.7951 0.7951 0.6505 0.6505 0.6661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20533.82401257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35963805 PAW double counting = 18901.88324042 -18757.44618257 entropy T*S EENTRO = 0.03699924 eigenvalues EBANDS = -2134.08869306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02808239 eV energy without entropy = -383.06508162 energy(sigma->0) = -383.04041546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8568794E-03 (-0.3352180E-05) number of electron 184.0000014 magnetization augmentation part 6.1565976 magnetization Broyden mixing: rms(total) = 0.10545E-02 rms(broyden)= 0.10534E-02 rms(prec ) = 0.12052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6450 7.8211 4.5201 2.5212 2.5212 1.4986 1.4986 1.1725 1.1725 0.4605 0.4605 1.0377 1.0377 0.9773 0.9773 0.9195 0.6511 0.6511 0.6784 0.6784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20533.88069277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35906284 PAW double counting = 18901.85435597 -18757.41769048 entropy T*S EENTRO = 0.03700164 eigenvalues EBANDS = -2134.03190458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02893927 eV energy without entropy = -383.06594091 energy(sigma->0) = -383.04127315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5258714E-03 (-0.2990547E-05) number of electron 184.0000014 magnetization augmentation part 6.1564039 magnetization Broyden mixing: rms(total) = 0.88113E-03 rms(broyden)= 0.87727E-03 rms(prec ) = 0.97918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6688 8.0155 4.9132 2.6535 2.6535 2.0828 1.3936 1.1353 1.1353 0.4605 0.4605 1.0605 1.0605 0.8251 0.8251 0.8863 0.8863 0.9091 0.6559 0.6559 0.7069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20533.94514038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35911270 PAW double counting = 18901.41156978 -18756.97510740 entropy T*S EENTRO = 0.03700654 eigenvalues EBANDS = -2133.96783447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02946514 eV energy without entropy = -383.06647168 energy(sigma->0) = -383.04180065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3104790E-03 (-0.7630707E-06) number of electron 184.0000014 magnetization augmentation part 6.1564185 magnetization Broyden mixing: rms(total) = 0.62703E-03 rms(broyden)= 0.62694E-03 rms(prec ) = 0.68388E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7043 8.3806 5.2937 2.8655 2.5313 2.2020 1.3267 1.3267 1.0667 1.0667 0.4605 0.4605 1.1367 1.1367 1.0959 0.9508 0.9508 0.8568 0.6530 0.6530 0.6880 0.6880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20533.97797361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35860056 PAW double counting = 18900.48878085 -18756.05234684 entropy T*S EENTRO = 0.03701027 eigenvalues EBANDS = -2133.93477496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02977562 eV energy without entropy = -383.06678589 energy(sigma->0) = -383.04211237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1330885E-03 (-0.6031033E-06) number of electron 184.0000014 magnetization augmentation part 6.1564876 magnetization Broyden mixing: rms(total) = 0.39366E-03 rms(broyden)= 0.39329E-03 rms(prec ) = 0.43533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7044 8.3878 5.3977 2.6851 2.6851 2.0330 2.0330 1.4636 1.0745 1.0745 1.0128 1.0128 1.0982 1.0982 1.0946 0.4605 0.4605 0.8323 0.8323 0.6543 0.6543 0.7261 0.7261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20534.00330565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35844578 PAW double counting = 18900.33873162 -18755.90224011 entropy T*S EENTRO = 0.03700964 eigenvalues EBANDS = -2133.90947810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02990870 eV energy without entropy = -383.06691835 energy(sigma->0) = -383.04224525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9225510E-04 (-0.3838471E-06) number of electron 184.0000014 magnetization augmentation part 6.1565035 magnetization Broyden mixing: rms(total) = 0.24108E-03 rms(broyden)= 0.24089E-03 rms(prec ) = 0.27041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7209 8.5582 5.6737 3.2165 2.5617 1.9471 1.9471 1.1027 1.1027 1.2599 1.2599 1.2968 1.2968 0.4605 0.4605 0.9742 0.9742 0.9523 0.9523 0.6539 0.6539 0.8453 0.7150 0.7150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20534.01846051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35854409 PAW double counting = 18900.43869865 -18756.00219353 entropy T*S EENTRO = 0.03700510 eigenvalues EBANDS = -2133.89452287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03000096 eV energy without entropy = -383.06700606 energy(sigma->0) = -383.04233599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4468067E-04 (-0.1932922E-06) number of electron 184.0000014 magnetization augmentation part 6.1565126 magnetization Broyden mixing: rms(total) = 0.17034E-03 rms(broyden)= 0.17012E-03 rms(prec ) = 0.18858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7219 8.5716 5.7499 3.2760 2.4875 2.1007 1.8823 1.8823 1.5127 1.1215 1.1215 0.4605 0.4605 1.1511 1.1511 1.0117 1.0117 1.1073 0.8520 0.8520 0.6537 0.6537 0.8431 0.7058 0.7058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20534.02335956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35846231 PAW double counting = 18900.36492740 -18755.92834520 entropy T*S EENTRO = 0.03700500 eigenvalues EBANDS = -2133.88966371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03004564 eV energy without entropy = -383.06705064 energy(sigma->0) = -383.04238064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2512847E-04 (-0.1382596E-06) number of electron 184.0000014 magnetization augmentation part 6.1565093 magnetization Broyden mixing: rms(total) = 0.13774E-03 rms(broyden)= 0.13765E-03 rms(prec ) = 0.15300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7642 8.6598 6.1475 3.7864 2.6011 2.4150 2.4150 1.1743 1.1743 1.3937 1.3937 1.1564 1.1564 0.4605 0.4605 1.2528 0.9921 0.9921 1.0332 1.0332 0.6539 0.6539 0.8382 0.8382 0.7120 0.7120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20534.02662621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35853619 PAW double counting = 18900.47139372 -18756.03477806 entropy T*S EENTRO = 0.03700546 eigenvalues EBANDS = -2133.88652998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03007077 eV energy without entropy = -383.06707622 energy(sigma->0) = -383.04240592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2314165E-04 (-0.9393238E-07) number of electron 184.0000014 magnetization augmentation part 6.1564998 magnetization Broyden mixing: rms(total) = 0.13412E-03 rms(broyden)= 0.13381E-03 rms(prec ) = 0.14371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7679 8.8116 6.4695 4.1929 2.6654 2.4291 1.9803 1.9803 1.3266 1.3266 1.1741 1.1741 0.4605 0.4605 1.2656 1.1419 1.1419 0.9698 0.9698 0.6539 0.6539 0.8644 0.8644 0.7927 0.7927 0.7014 0.7014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20534.03541932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35869805 PAW double counting = 18900.51826779 -18756.08169676 entropy T*S EENTRO = 0.03700507 eigenvalues EBANDS = -2133.87787684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03009391 eV energy without entropy = -383.06709898 energy(sigma->0) = -383.04242893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5214128E-05 (-0.4146744E-07) number of electron 184.0000014 magnetization augmentation part 6.1564998 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14177.80922251 -Hartree energ DENC = -20534.03899879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35872054 PAW double counting = 18900.49171233 -18756.05516402 entropy T*S EENTRO = 0.03700546 eigenvalues EBANDS = -2133.87430276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03009912 eV energy without entropy = -383.06710459 energy(sigma->0) = -383.04243428 -------------------------------------------------------------------------------------------------------- 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 -57.4965 2 -57.3308 3 -57.9117 4 -57.6720 5 -57.5923 6 -58.0733 7 -92.9619 8 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-.183E+01 0.492E+01 -.376E+01 -.260E-04 0.316E-04 -.538E-04 ----------------------------------------------------------------------------------------------- 0.420E+02 -.598E+02 -.378E+02 0.213E-13 0.227E-12 -.924E-13 -.419E+02 0.597E+02 0.378E+02 -.881E-03 0.304E-02 -.680E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24173 10.56360 4.70953 0.043379 0.003011 -0.022977 7.78677 7.95031 3.99166 0.044082 0.028671 -0.001393 3.88661 9.14276 3.23003 0.013339 -0.008947 0.007569 19.59538 12.76494 7.47390 -0.024594 0.064452 0.001176 16.71868 11.59882 7.55035 -0.101740 0.061897 -0.075431 18.07535 15.49912 7.46912 -0.016207 0.023969 -0.028553 7.85712 9.81429 4.08589 -0.177863 -0.032512 -0.239172 4.84288 10.73172 3.49800 -0.028499 -0.013831 0.009035 10.60390 10.81620 5.23628 -0.263887 -0.202085 -0.086057 13.25248 9.50818 5.20719 0.030651 -0.007003 0.093699 11.02777 8.46548 7.09726 -0.009578 -0.034221 -0.076178 18.40745 11.49232 6.77410 0.125195 -0.241230 0.166861 19.51086 14.49522 6.79769 0.066237 0.028147 0.087809 19.29514 8.42688 6.70711 0.394545 0.219116 0.341396 17.35558 6.38366 5.64362 -0.630279 1.095001 0.419953 17.15498 7.29629 8.52222 1.496427 0.537367 2.341723 8.21792 10.44266 2.59478 0.102975 -0.069661 0.146575 9.05108 10.22934 5.13574 0.428922 0.185117 0.185242 5.57096 11.25337 2.08322 0.014227 0.001154 0.010165 3.78667 11.95142 3.92096 -0.039213 0.011838 -0.003900 18.27671 11.65543 5.13521 0.052962 0.099815 -0.114177 19.01247 9.99064 7.12646 -0.116015 0.134679 -0.095736 19.41107 14.26238 5.14281 -0.006553 0.188385 -0.170718 20.93355 15.33309 7.04189 -0.055126 -0.290410 -0.282330 11.63779 9.55194 5.85640 -0.047811 -0.020502 0.017669 10.14326 9.21023 8.37649 0.312108 0.234120 0.301628 13.87003 11.12095 5.26640 0.040338 -0.061287 -0.109017 17.94047 7.39235 6.99929 -0.105460 -0.453881 -1.111114 18.31517 7.70559 9.90356 -5.290495 -0.454670 -3.025386 18.36275 5.15815 5.06994 1.382157 -1.665812 0.256489 5.89029 9.99668 5.58788 0.003998 -0.001871 0.026254 6.47942 11.58252 5.06482 -0.005210 -0.010053 0.005273 7.46805 10.88575 2.15083 -0.090404 0.013006 -0.033660 7.62864 7.48522 4.97549 -0.008654 0.004303 0.013438 8.73787 7.56961 3.58885 -0.008017 -0.020767 -0.000715 6.98437 7.62145 3.31564 -0.025762 -0.032749 -0.015549 3.09322 9.27387 2.47853 -0.005273 0.000793 -0.009217 3.41504 8.79497 4.16303 0.000756 0.001258 -0.004987 4.55080 8.33815 2.87841 -0.010453 0.015943 0.002704 5.01056 11.71656 1.44202 -0.023173 0.025608 -0.035650 2.93044 11.69775 4.29787 0.007890 0.002652 -0.005778 11.09681 11.22086 3.89439 -0.000182 0.025197 -0.046358 10.56049 11.98574 6.15474 -0.024242 0.041028 0.050910 13.99081 8.47522 6.00681 -0.002613 0.015272 -0.030609 13.31708 9.13360 3.76488 -0.023494 -0.024867 -0.042607 10.08678 7.48009 6.48642 0.019850 0.009532 0.018856 12.21537 7.77590 7.67849 -0.019492 0.021637 0.009328 9.20062 9.54455 8.20325 -0.116075 0.021695 -0.036606 10.62373 9.83805 9.03306 -0.182070 -0.248149 -0.253027 14.61519 11.38583 4.62407 -0.002805 0.016077 0.000546 14.00809 11.56383 6.16950 0.034805 0.076238 0.100843 19.45880 12.78775 8.56832 0.049967 0.024179 0.014764 20.61915 12.40205 7.28639 0.059596 -0.025617 0.010099 18.67655 12.48128 4.78360 -0.052358 -0.082939 0.054355 16.71066 11.42918 8.63620 0.067004 -0.018464 0.005400 16.09787 10.82385 7.07688 -0.123868 0.013745 0.045720 16.25620 12.58054 7.35192 -0.005619 -0.075733 0.009028 18.04848 16.50935 7.02923 0.002599 -0.030252 0.007147 18.13754 15.61242 8.56405 0.025123 -0.011091 -0.031816 17.10992 15.01724 7.24813 0.036765 0.000397 -0.011709 19.61834 15.02105 4.56675 -0.040924 -0.170960 0.131259 20.93720 16.02508 7.70911 0.006885 0.296082 0.283134 19.63828 8.32707 5.25990 -0.035699 -0.055455 -0.077605 20.47840 8.02116 7.53693 -0.120764 -0.014053 -0.132265 16.09014 5.77162 6.14823 0.062611 -0.009113 0.019896 17.09860 7.26266 4.45986 0.034231 -0.041409 0.112654 16.06658 8.28437 8.68857 -0.185928 0.092556 -0.042467 16.68990 5.91178 8.75798 -0.114889 -0.158535 -0.043220 18.42794 8.64580 10.09492 0.599089 2.320183 0.648124 19.03558 7.12579 10.07434 3.337811 -2.285491 0.860194 19.12033 5.36547 4.40879 -0.318365 -0.000227 0.188620 18.66763 4.36702 5.69094 -0.436868 0.919726 -0.709550 ----------------------------------------------------------------------------------- total drift: 0.030012 -0.062240 0.009337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0300991240 eV energy without entropy= -383.0671045878 energy(sigma->0) = -383.04243428 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.178 2 0.672 1.506 0.017 2.195 3 0.672 1.503 0.017 2.192 4 0.672 1.497 0.013 2.182 5 0.672 1.507 0.017 2.197 6 0.671 1.502 0.017 2.190 7 0.667 0.962 0.336 1.965 8 0.673 0.960 0.318 1.951 9 0.677 0.958 0.262 1.897 10 0.679 0.985 0.239 1.903 11 0.679 0.980 0.235 1.894 12 0.667 0.962 0.335 1.963 13 0.672 0.958 0.317 1.947 14 0.673 0.966 0.276 1.916 15 0.680 0.986 0.240 1.905 16 0.680 0.961 0.218 1.859 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.954 0.010 4.206 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.202 22 1.235 2.973 0.005 4.213 23 1.242 2.950 0.010 4.202 24 1.245 2.948 0.011 4.203 25 0.973 2.197 0.006 3.176 26 0.964 2.230 0.014 3.208 27 0.966 2.233 0.014 3.214 28 0.975 2.202 0.006 3.183 29 0.964 2.272 0.016 3.252 30 0.966 2.225 0.013 3.204 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 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 0.162 0.002 0.000 0.165 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 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.159 0.004 0.000 0.163 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.157 0.006 0.000 0.164 63 0.152 0.001 0.000 0.153 64 0.151 0.001 0.000 0.152 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.153 0.001 0.000 0.153 68 0.153 0.001 0.000 0.153 69 0.175 0.005 0.000 0.181 70 0.184 0.006 0.000 0.190 71 0.158 0.004 0.000 0.162 72 0.153 0.003 0.000 0.156 -------------------------------------------------- tot 33.14 55.79 3.02 91.95 total amount of memory used by VASP MPI-rank0 563024. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. 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): 689.859 User time (sec): 620.767 System time (sec): 69.091 Elapsed time (sec): 692.795 Maximum memory used (kb): 1304572. Average memory used (kb): N/A Minor page faults: 394190 Major page faults: 0 Voluntary context switches: 12608