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 07:59:30 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- 34 1.10 36 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 1.87 5 0.557 0.580 0.504- 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 1.65 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 1.48 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 1.87 13 0.650 0.725 0.453- 24 1.67 23 1.68 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 0.578 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 1.84 17 0.274 0.522 0.173- 33 0.98 7 1.66 18 0.302 0.511 0.342- 7 1.65 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 1.68 24 0.698 0.767 0.469- 62 0.96 13 1.67 25 0.388 0.478 0.391- 10 1.74 9 1.75 11 1.76 26 0.338 0.460 0.558- 48 1.02 49 1.03 11 1.72 27 0.462 0.556 0.351- 51 1.01 50 1.02 10 1.73 28 0.598 0.370 0.467- 16 1.72 14 1.73 15 1.79 29 0.610 0.385 0.660- 70 0.95 69 0.97 16 1.84 30 0.612 0.258 0.338- 71 1.02 72 1.05 15 1.69 31 0.196 0.500 0.372- 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 1.48 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 1.01 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 0.572 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 0.95 71 0.637 0.268 0.294- 30 1.02 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) 0.208068840 0.528197480 0.313994290 0.259562980 0.397555210 0.266142100 0.129555570 0.457130910 0.215345860 0.653152160 0.638252560 0.498218740 0.557370700 0.579984140 0.503598360 0.602511840 0.774979670 0.497953870 0.261865010 0.490708860 0.272431190 0.161455000 0.536555480 0.233154390 0.353472140 0.540854230 0.349182630 0.441694540 0.475328530 0.347013760 0.367608690 0.423237400 0.473190250 0.613625430 0.574614080 0.451626990 0.650379430 0.724788790 0.453182460 0.643157860 0.421362370 0.447193290 0.578483380 0.319200770 0.376280750 0.571916190 0.364860110 0.568344700 0.273885830 0.522004740 0.173004750 0.301794580 0.511456560 0.342357840 0.185743610 0.562663120 0.138888250 0.126269660 0.597516850 0.261494540 0.609133940 0.582803820 0.342254100 0.633786320 0.499601700 0.475081140 0.647125810 0.713084550 0.342765490 0.697737900 0.766644550 0.469421560 0.387944680 0.477603780 0.390505340 0.338118410 0.460491690 0.558478480 0.462194720 0.555989230 0.350897470 0.598007210 0.369609000 0.466622100 0.610230670 0.385160170 0.659861400 0.612120180 0.257789390 0.337946430 0.196355780 0.499817020 0.372487120 0.216020940 0.579140410 0.337618250 0.248953790 0.544330710 0.143326170 0.254301180 0.374218290 0.331661530 0.291258840 0.378447460 0.239330310 0.232822200 0.381091390 0.221090870 0.103113520 0.463725720 0.165239450 0.113834670 0.439762910 0.277570710 0.151704450 0.416901950 0.191922520 0.167023210 0.585818530 0.096204650 0.097701670 0.584870970 0.286561650 0.369902260 0.561044290 0.259759970 0.352039250 0.599279710 0.410316140 0.466366800 0.423782300 0.400444650 0.443924670 0.456653220 0.250976380 0.336266480 0.374037750 0.432432830 0.407198330 0.388779490 0.511871760 0.306690450 0.477239110 0.546909400 0.354099600 0.491905410 0.602184460 0.487180180 0.569278840 0.308381650 0.466839910 0.578188340 0.411030790 0.648608960 0.639371500 0.571186360 0.687280870 0.620160810 0.485719730 0.622540980 0.624068540 0.318844010 0.556985340 0.571513220 0.575942910 0.536837530 0.541148450 0.471902530 0.541896750 0.629010130 0.490163500 0.601593360 0.825461680 0.468576080 0.604550340 0.780642550 0.570963340 0.570315990 0.750903790 0.483215960 0.653937090 0.751071930 0.304374680 0.697887800 0.801255280 0.513894590 0.654585230 0.416380720 0.350642670 0.682613750 0.401087540 0.502475370 0.536327560 0.288619030 0.409816840 0.569926790 0.363118130 0.297313100 0.535508090 0.414232520 0.579288500 0.556328390 0.295510390 0.583862150 0.614292590 0.432440040 0.672992700 0.634634740 0.356234960 0.671717310 0.637273450 0.268289580 0.293901460 0.622180940 0.218438320 0.379260400 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) 0.20806884 0.52819748 0.31399429 0.25956298 0.39755521 0.26614210 0.12955557 0.45713091 0.21534586 0.65315216 0.63825256 0.49821874 0.55737070 0.57998414 0.50359836 0.60251184 0.77497967 0.49795387 0.26186501 0.49070886 0.27243119 0.16145500 0.53655548 0.23315439 0.35347214 0.54085423 0.34918263 0.44169454 0.47532853 0.34701376 0.36760869 0.42323740 0.47319025 0.61362543 0.57461408 0.45162699 0.65037943 0.72478879 0.45318246 0.64315786 0.42136237 0.44719329 0.57848338 0.31920077 0.37628075 0.57191619 0.36486011 0.56834470 0.27388583 0.52200474 0.17300475 0.30179458 0.51145656 0.34235784 0.18574361 0.56266312 0.13888825 0.12626966 0.59751685 0.26149454 0.60913394 0.58280382 0.34225410 0.63378632 0.49960170 0.47508114 0.64712581 0.71308455 0.34276549 0.69773790 0.76664455 0.46942156 0.38794468 0.47760378 0.39050534 0.33811841 0.46049169 0.55847848 0.46219472 0.55598923 0.35089747 0.59800721 0.36960900 0.46662210 0.61023067 0.38516017 0.65986140 0.61212018 0.25778939 0.33794643 0.19635578 0.49981702 0.37248712 0.21602094 0.57914041 0.33761825 0.24895379 0.54433071 0.14332617 0.25430118 0.37421829 0.33166153 0.29125884 0.37844746 0.23933031 0.23282220 0.38109139 0.22109087 0.10311352 0.46372572 0.16523945 0.11383467 0.43976291 0.27757071 0.15170445 0.41690195 0.19192252 0.16702321 0.58581853 0.09620465 0.09770167 0.58487097 0.28656165 0.36990226 0.56104429 0.25975997 0.35203925 0.59927971 0.41031614 0.46636680 0.42378230 0.40044465 0.44392467 0.45665322 0.25097638 0.33626648 0.37403775 0.43243283 0.40719833 0.38877949 0.51187176 0.30669045 0.47723911 0.54690940 0.35409960 0.49190541 0.60218446 0.48718018 0.56927884 0.30838165 0.46683991 0.57818834 0.41103079 0.64860896 0.63937150 0.57118636 0.68728087 0.62016081 0.48571973 0.62254098 0.62406854 0.31884401 0.55698534 0.57151322 0.57594291 0.53683753 0.54114845 0.47190253 0.54189675 0.62901013 0.49016350 0.60159336 0.82546168 0.46857608 0.60455034 0.78064255 0.57096334 0.57031599 0.75090379 0.48321596 0.65393709 0.75107193 0.30437468 0.69788780 0.80125528 0.51389459 0.65458523 0.41638072 0.35064267 0.68261375 0.40108754 0.50247537 0.53632756 0.28861903 0.40981684 0.56992679 0.36311813 0.29731310 0.53550809 0.41423252 0.57928850 0.55632839 0.29551039 0.58386215 0.61429259 0.43244004 0.67299270 0.63463474 0.35623496 0.67171731 0.63727345 0.26828958 0.29390146 0.62218094 0.21843832 0.37926040 position of ions in cartesian coordinates (Angst): 6.24206520 10.56394960 4.70991435 7.78688940 7.95110420 3.99213150 3.88666710 9.14261820 3.23018790 19.59456480 12.76505120 7.47328110 16.72112100 11.59968280 7.55397540 18.07535520 15.49959340 7.46930805 7.85595030 9.81417720 4.08646785 4.84365000 10.73110960 3.49731585 10.60416420 10.81708460 5.23773945 13.25083620 9.50657060 5.20520640 11.02826070 8.46474800 7.09785375 18.40876290 11.49228160 6.77440485 19.51138290 14.49577580 6.79773690 19.29473580 8.42724740 6.70789935 17.35450140 6.38401540 5.64421125 17.15748570 7.29720220 8.52517050 8.21657490 10.44009480 2.59507125 9.05383740 10.22913120 5.13536760 5.57230830 11.25326240 2.08332375 3.78808980 11.95033700 3.92241810 18.27401820 11.65607640 5.13381150 19.01358960 9.99203400 7.12621710 19.41377430 14.26169100 5.14148235 20.93213700 15.33289100 7.04132340 11.63834040 9.55207560 5.85758010 10.14355230 9.20983380 8.37717720 13.86584160 11.11978460 5.26346205 17.94021630 7.39218000 6.99933150 18.30692010 7.70320340 9.89792100 18.36360540 5.15578780 5.06919645 5.89067340 9.99634040 5.58730680 6.48062820 11.58280820 5.06427375 7.46861370 10.88661420 2.14989255 7.62903540 7.48436580 4.97492295 8.73776520 7.56894920 3.58995465 6.98466600 7.62182780 3.31636305 3.09340560 9.27451440 2.47859175 3.41504010 8.79525820 4.16356065 4.55113350 8.33803900 2.87883780 5.01069630 11.71637060 1.44306975 2.93105010 11.69741940 4.29842475 11.09706780 11.22088580 3.89639955 10.56117750 11.98559420 6.15474210 13.99100400 8.47564600 6.00666975 13.31774010 9.13306440 3.76464570 10.08799440 7.48075500 6.48649245 12.21594990 7.77558980 7.67807640 9.20071350 9.54478220 8.20364100 10.62298800 9.83810820 9.03276690 14.61540540 11.38557680 4.62572475 14.00519730 11.56376680 6.16546185 19.45826880 12.78743000 8.56779540 20.61842610 12.40321620 7.28579595 18.67622940 12.48137080 4.78266015 16.70956020 11.43026440 8.63914365 16.10512590 10.82296900 7.07853795 16.25690250 12.58020260 7.35245250 18.04780080 16.50923360 7.02864120 18.13651020 15.61285100 8.56445010 17.10947970 15.01807580 7.24823940 19.61811270 15.02143860 4.56562020 20.93663400 16.02510560 7.70841885 19.63755690 8.32761440 5.25964005 20.47841250 8.02175080 7.53713055 16.08982680 5.77238060 6.14725260 17.09780370 7.26236260 4.45969650 16.06524270 8.28465040 8.68932750 16.68985170 5.91020780 8.75793225 18.42877770 8.64880080 10.09489050 19.03904220 7.12469920 10.07575965 19.11820350 5.36579160 4.40852190 18.66542820 4.36876640 5.68890600 -------------------------------------------------------------------------------------------------------- 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 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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 2392 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450331E+04 (-0.4420139E+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 = 14178.89376012 -Hartree energ DENC = -19694.92879133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87598293 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00119372 eigenvalues EBANDS = -1103.35915505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.33055514 eV energy without entropy = 1450.33174885 energy(sigma->0) = 1450.33095304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221862E+04 (-0.1145545E+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 = 14178.89376012 -Hartree energ DENC = -19694.92879133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87598293 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05460898 eigenvalues EBANDS = -2325.27659655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.46891633 eV energy without entropy = 228.41430735 energy(sigma->0) = 228.45071334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5903050E+03 (-0.5871389E+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 = 14178.89376012 -Hartree energ DENC = -19694.92879133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87598293 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03607214 eigenvalues EBANDS = -2915.56301858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.83604253 eV energy without entropy = -361.87211468 energy(sigma->0) = -361.84806658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7148586E+02 (-0.7124987E+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 = 14178.89376012 -Hartree energ DENC = -19694.92879133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87598293 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04004064 eigenvalues EBANDS = -2987.05284304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.32189850 eV energy without entropy = -433.36193914 energy(sigma->0) = -433.33524538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1613634E+01 (-0.1610759E+01) number of electron 184.0000012 magnetization augmentation part 8.3015732 magnetization Broyden mixing: rms(total) = 0.42700E+01 rms(broyden)= 0.42675E+01 rms(prec ) = 0.44306E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -19694.92879133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87598293 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04014045 eigenvalues EBANDS = -2988.66657644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93553209 eV energy without entropy = -434.97567254 energy(sigma->0) = -434.94891224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4621848E+02 (-0.1485571E+02) number of electron 184.0000017 magnetization augmentation part 6.4021524 magnetization Broyden mixing: rms(total) = 0.20907E+01 rms(broyden)= 0.20900E+01 rms(prec ) = 0.21287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 1.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20124.28952959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.26237791 PAW double counting = 10118.34113039 -9972.86300216 entropy T*S EENTRO = 0.01736421 eigenvalues EBANDS = -2533.32086055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.71705408 eV energy without entropy = -388.73441829 energy(sigma->0) = -388.72284215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3493092E+01 (-0.1269571E+01) number of electron 184.0000018 magnetization augmentation part 6.1079308 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01 rms(prec ) = 0.10658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 1.2832 1.2832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20266.41642974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.47287867 PAW double counting = 15024.81505660 -14880.06133336 entropy T*S EENTRO = 0.02256680 eigenvalues EBANDS = -2395.19216685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.22396216 eV energy without entropy = -385.24652897 energy(sigma->0) = -385.23148443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1464939E+01 (-0.1696379E+00) number of electron 184.0000017 magnetization augmentation part 6.2009927 magnetization Broyden mixing: rms(total) = 0.42483E+00 rms(broyden)= 0.42480E+00 rms(prec ) = 0.44376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 2.3235 1.0838 1.0838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20339.61625957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.44389796 PAW double counting = 17215.59159051 -17071.05385085 entropy T*S EENTRO = 0.03871726 eigenvalues EBANDS = -2324.29858424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.75902321 eV energy without entropy = -383.79774047 energy(sigma->0) = -383.77192897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5777117E+00 (-0.6310242E-01) number of electron 184.0000018 magnetization augmentation part 6.1729019 magnetization Broyden mixing: rms(total) = 0.12901E+00 rms(broyden)= 0.12879E+00 rms(prec ) = 0.14817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 2.3126 1.0697 1.0697 0.7318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20427.26511983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83633283 PAW double counting = 18948.68683411 -18804.46913896 entropy T*S EENTRO = 0.04268893 eigenvalues EBANDS = -2240.14837432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18131152 eV energy without entropy = -383.22400045 energy(sigma->0) = -383.19554117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2996143E-01 (-0.5584270E-01) number of electron 184.0000017 magnetization augmentation part 6.1631402 magnetization Broyden mixing: rms(total) = 0.88169E-01 rms(broyden)= 0.87966E-01 rms(prec ) = 0.10621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 2.2900 1.2551 0.9729 0.9729 0.5335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20439.47724729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11368249 PAW double counting = 18958.79419580 -18814.54315647 entropy T*S EENTRO = 0.03009307 eigenvalues EBANDS = -2228.20438341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15135009 eV energy without entropy = -383.18144316 energy(sigma->0) = -383.16138112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2504037E-01 (-0.1572980E-01) number of electron 184.0000017 magnetization augmentation part 6.1619361 magnetization Broyden mixing: rms(total) = 0.96175E-01 rms(broyden)= 0.95917E-01 rms(prec ) = 0.11210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 2.2135 1.5987 1.0608 1.0608 0.4302 0.4302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20451.94336806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33804544 PAW double counting = 18961.80112076 -18817.50290654 entropy T*S EENTRO = 0.03761899 eigenvalues EBANDS = -2215.99228603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12630973 eV energy without entropy = -383.16392872 energy(sigma->0) = -383.13884939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2116333E-01 (-0.1912595E-01) number of electron 184.0000017 magnetization augmentation part 6.1604840 magnetization Broyden mixing: rms(total) = 0.69397E-01 rms(broyden)= 0.69059E-01 rms(prec ) = 0.84881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2246 2.2978 2.2978 1.0814 1.0814 0.7692 0.7692 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20463.11844387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52853560 PAW double counting = 18951.21694294 -18806.87851217 entropy T*S EENTRO = 0.03575882 eigenvalues EBANDS = -2205.02489342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10514640 eV energy without entropy = -383.14090522 energy(sigma->0) = -383.11706600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3001047E-01 (-0.6568222E-02) number of electron 184.0000017 magnetization augmentation part 6.1596422 magnetization Broyden mixing: rms(total) = 0.31900E-01 rms(broyden)= 0.31650E-01 rms(prec ) = 0.43111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 2.5612 2.5612 1.1153 1.1153 0.9693 0.6827 0.6827 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20486.02297992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92342970 PAW double counting = 18948.25002705 -18803.85741003 entropy T*S EENTRO = 0.03885175 eigenvalues EBANDS = -2182.54252019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07513593 eV energy without entropy = -383.11398767 energy(sigma->0) = -383.08808651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2246229E-02 (-0.1596550E-02) number of electron 184.0000017 magnetization augmentation part 6.1573801 magnetization Broyden mixing: rms(total) = 0.24328E-01 rms(broyden)= 0.24318E-01 rms(prec ) = 0.32384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 2.8614 2.5668 1.1307 1.1307 0.9839 0.7862 0.7862 0.6616 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20499.68452021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12191040 PAW double counting = 18937.94672321 -18793.53044284 entropy T*S EENTRO = 0.03768696 eigenvalues EBANDS = -2169.09971293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07288970 eV energy without entropy = -383.11057666 energy(sigma->0) = -383.08545202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3586538E-02 (-0.4152403E-03) number of electron 184.0000017 magnetization augmentation part 6.1569893 magnetization Broyden mixing: rms(total) = 0.14448E-01 rms(broyden)= 0.14427E-01 rms(prec ) = 0.21793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 3.1989 2.5669 1.1929 1.1929 1.0285 1.0285 0.8494 0.8494 0.6477 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20508.09545869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21005771 PAW double counting = 18927.47215006 -18783.04193457 entropy T*S EENTRO = 0.03756506 eigenvalues EBANDS = -2160.79432152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07647624 eV energy without entropy = -383.11404129 energy(sigma->0) = -383.08899792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1081508E-01 (-0.2983661E-03) number of electron 184.0000017 magnetization augmentation part 6.1557455 magnetization Broyden mixing: rms(total) = 0.12855E-01 rms(broyden)= 0.12840E-01 rms(prec ) = 0.17239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 4.1764 2.5130 1.9023 1.0441 1.0441 1.0812 1.0812 0.7691 0.7691 0.6241 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20518.12388254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29189035 PAW double counting = 18907.59863996 -18763.16169830 entropy T*S EENTRO = 0.03757192 eigenvalues EBANDS = -2150.86527842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08729131 eV energy without entropy = -383.12486323 energy(sigma->0) = -383.09981529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9484358E-02 (-0.5918288E-03) number of electron 184.0000017 magnetization augmentation part 6.1547380 magnetization Broyden mixing: rms(total) = 0.17377E-01 rms(broyden)= 0.17322E-01 rms(prec ) = 0.19786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 4.4379 2.5054 2.2219 1.1278 1.0553 1.0553 0.9356 0.9356 0.7129 0.7129 0.5708 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20526.83242854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35371345 PAW double counting = 18896.63596451 -18752.19468539 entropy T*S EENTRO = 0.03740841 eigenvalues EBANDS = -2142.23221382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09677567 eV energy without entropy = -383.13418409 energy(sigma->0) = -383.10924514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6332249E-02 (-0.2164669E-03) number of electron 184.0000017 magnetization augmentation part 6.1551695 magnetization Broyden mixing: rms(total) = 0.71823E-02 rms(broyden)= 0.71381E-02 rms(prec ) = 0.87490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 4.7079 2.4378 2.4378 1.1316 1.1316 1.1695 1.0719 1.0719 0.7407 0.7407 0.6291 0.2699 0.4402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20529.55724156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36435898 PAW double counting = 18896.68359304 -18752.24493591 entropy T*S EENTRO = 0.03725226 eigenvalues EBANDS = -2139.52160044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10310792 eV energy without entropy = -383.14036018 energy(sigma->0) = -383.11552534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8379880E-02 (-0.1178666E-03) number of electron 184.0000017 magnetization augmentation part 6.1550338 magnetization Broyden mixing: rms(total) = 0.12153E-01 rms(broyden)= 0.12126E-01 rms(prec ) = 0.13598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 5.6085 2.7677 2.4003 1.4594 1.1725 1.1725 0.9532 0.9532 0.8223 0.8223 0.7129 0.7129 0.2699 0.6018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20531.93027433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36630867 PAW double counting = 18901.26989762 -18756.83238923 entropy T*S EENTRO = 0.03730257 eigenvalues EBANDS = -2137.15779882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11148780 eV energy without entropy = -383.14879038 energy(sigma->0) = -383.12392199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5718352E-02 (-0.4835970E-04) number of electron 184.0000017 magnetization augmentation part 6.1549999 magnetization Broyden mixing: rms(total) = 0.30966E-02 rms(broyden)= 0.30362E-02 rms(prec ) = 0.38119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 6.4264 2.9458 2.3900 1.8309 0.9870 0.9870 1.1348 1.1348 0.9602 0.9602 0.2699 0.7081 0.7081 0.6085 0.6085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20533.83054154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36165576 PAW double counting = 18901.38036643 -18756.94039724 entropy T*S EENTRO = 0.03731790 eigenvalues EBANDS = -2135.26107316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11720615 eV energy without entropy = -383.15452405 energy(sigma->0) = -383.12964545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3990355E-02 (-0.2254726E-04) number of electron 184.0000017 magnetization augmentation part 6.1550615 magnetization Broyden mixing: rms(total) = 0.29571E-02 rms(broyden)= 0.29559E-02 rms(prec ) = 0.35493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 6.7732 3.1244 2.4057 1.8519 1.0264 1.0264 1.2015 1.2015 0.2699 0.8662 0.8662 0.8986 0.8986 0.6520 0.6520 0.6389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20534.68424361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35988795 PAW double counting = 18903.18586252 -18758.74486246 entropy T*S EENTRO = 0.03733037 eigenvalues EBANDS = -2134.41063699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12119651 eV energy without entropy = -383.15852688 energy(sigma->0) = -383.13363997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2832844E-02 (-0.1062136E-04) number of electron 184.0000017 magnetization augmentation part 6.1549032 magnetization Broyden mixing: rms(total) = 0.14323E-02 rms(broyden)= 0.14240E-02 rms(prec ) = 0.18389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6058 7.2494 3.5082 2.3574 2.0478 2.0478 1.2578 1.0113 1.0113 1.0542 1.0542 0.2699 0.8371 0.8371 0.7394 0.6957 0.6605 0.6605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20534.97609430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35607886 PAW double counting = 18905.59052593 -18761.14941382 entropy T*S EENTRO = 0.03730794 eigenvalues EBANDS = -2134.11789968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12402935 eV energy without entropy = -383.16133729 energy(sigma->0) = -383.13646533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2953673E-02 (-0.1688508E-04) number of electron 184.0000017 magnetization augmentation part 6.1548187 magnetization Broyden mixing: rms(total) = 0.12936E-02 rms(broyden)= 0.12925E-02 rms(prec ) = 0.15317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6618 7.8112 4.2545 2.4771 2.4771 1.5164 1.5164 0.9969 0.9969 1.0933 1.0933 1.0443 0.2699 0.8161 0.8161 0.7500 0.6810 0.6510 0.6510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20535.26358187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35150172 PAW double counting = 18907.10815544 -18762.66691799 entropy T*S EENTRO = 0.03730554 eigenvalues EBANDS = -2133.82891158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12698303 eV energy without entropy = -383.16428857 energy(sigma->0) = -383.13941821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1029249E-02 (-0.4945439E-05) number of electron 184.0000017 magnetization augmentation part 6.1547820 magnetization Broyden mixing: rms(total) = 0.66837E-03 rms(broyden)= 0.66329E-03 rms(prec ) = 0.78776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6762 8.0486 4.5418 2.5616 2.5616 1.5008 1.5008 1.0267 1.0267 1.2389 1.1355 1.1355 0.2699 0.8858 0.8858 0.7887 0.7887 0.6599 0.6448 0.6448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20535.34094992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34892948 PAW double counting = 18907.58560050 -18763.14399134 entropy T*S EENTRO = 0.03730400 eigenvalues EBANDS = -2133.75037072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12801227 eV energy without entropy = -383.16531628 energy(sigma->0) = -383.14044694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4220913E-03 (-0.1335343E-05) number of electron 184.0000017 magnetization augmentation part 6.1547675 magnetization Broyden mixing: rms(total) = 0.45144E-03 rms(broyden)= 0.45115E-03 rms(prec ) = 0.54097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7358 8.3573 4.9452 2.6789 2.6789 1.8570 1.8570 1.3185 1.3185 1.0125 1.0125 0.2699 1.0357 1.0357 0.8825 0.8825 0.8066 0.8066 0.6657 0.6469 0.6469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20535.37962605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34819841 PAW double counting = 18906.63379595 -18762.19217533 entropy T*S EENTRO = 0.03731111 eigenvalues EBANDS = -2133.71140417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12843437 eV energy without entropy = -383.16574548 energy(sigma->0) = -383.14087140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3340937E-03 (-0.1258018E-05) number of electron 184.0000017 magnetization augmentation part 6.1547893 magnetization Broyden mixing: rms(total) = 0.52574E-03 rms(broyden)= 0.52546E-03 rms(prec ) = 0.58697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7362 8.4108 5.3800 2.8638 2.5891 1.8771 1.8771 1.3140 1.3140 1.0285 1.0285 1.2480 0.2699 1.0242 0.9421 0.9421 0.7951 0.7951 0.8035 0.6652 0.6466 0.6466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20535.41386323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34806569 PAW double counting = 18906.00432168 -18761.56283305 entropy T*S EENTRO = 0.03730968 eigenvalues EBANDS = -2133.67723495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12876846 eV energy without entropy = -383.16607814 energy(sigma->0) = -383.14120502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8056431E-04 (-0.3284871E-06) number of electron 184.0000017 magnetization augmentation part 6.1547861 magnetization Broyden mixing: rms(total) = 0.18175E-03 rms(broyden)= 0.17885E-03 rms(prec ) = 0.21829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7626 8.4938 5.5755 3.0199 2.5322 2.2956 2.2956 1.3321 1.3321 1.0251 1.0251 0.2699 1.1301 1.1301 0.9821 0.9821 0.8021 0.8021 0.9385 0.8533 0.6651 0.6470 0.6470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20535.42819674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34824845 PAW double counting = 18906.12474355 -18761.68338685 entropy T*S EENTRO = 0.03731017 eigenvalues EBANDS = -2133.66303332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12884902 eV energy without entropy = -383.16615920 energy(sigma->0) = -383.14128575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7149775E-04 (-0.2438865E-06) number of electron 184.0000017 magnetization augmentation part 6.1547736 magnetization Broyden mixing: rms(total) = 0.13425E-03 rms(broyden)= 0.13415E-03 rms(prec ) = 0.15593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7908 8.5766 6.1369 3.5752 2.3876 2.3876 1.8450 1.8450 1.2759 1.2759 1.0314 1.0314 1.2797 0.2699 1.0014 1.0014 1.0123 0.8007 0.8007 0.8471 0.8471 0.6470 0.6470 0.6647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20535.44135799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34827285 PAW double counting = 18906.10626370 -18761.66492320 entropy T*S EENTRO = 0.03730965 eigenvalues EBANDS = -2133.64995125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12892052 eV energy without entropy = -383.16623018 energy(sigma->0) = -383.14135707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3519858E-04 (-0.1380454E-06) number of electron 184.0000017 magnetization augmentation part 6.1547711 magnetization Broyden mixing: rms(total) = 0.15495E-03 rms(broyden)= 0.15486E-03 rms(prec ) = 0.17265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8165 8.6599 6.3259 3.7483 2.5193 2.5193 2.0985 2.0985 1.3610 1.3610 1.0263 1.0263 0.2699 1.1699 1.1699 1.0107 1.0107 0.8044 0.8044 0.6471 0.6471 0.9157 0.9157 0.6647 0.8206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20535.44921755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34833222 PAW double counting = 18906.05385099 -18761.61250328 entropy T*S EENTRO = 0.03731057 eigenvalues EBANDS = -2133.64219439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12895572 eV energy without entropy = -383.16626629 energy(sigma->0) = -383.14139258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1892837E-04 (-0.7431101E-07) number of electron 184.0000017 magnetization augmentation part 6.1547732 magnetization Broyden mixing: rms(total) = 0.39131E-04 rms(broyden)= 0.38192E-04 rms(prec ) = 0.48863E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8553 8.8285 6.6899 4.3962 2.5375 2.5375 2.1551 2.1551 1.4511 1.4511 1.3155 1.3155 1.0284 1.0284 0.2699 1.0139 1.0139 0.9896 0.9896 0.8030 0.8030 0.6471 0.6471 0.6647 0.8257 0.8257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20535.45160570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34822588 PAW double counting = 18906.06666940 -18761.62525945 entropy T*S EENTRO = 0.03731213 eigenvalues EBANDS = -2133.63978263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12897465 eV energy without entropy = -383.16628678 energy(sigma->0) = -383.14141203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1090868E-04 (-0.6205259E-07) number of electron 184.0000017 magnetization augmentation part 6.1547785 magnetization Broyden mixing: rms(total) = 0.96077E-04 rms(broyden)= 0.95957E-04 rms(prec ) = 0.10285E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8045 8.8804 6.7186 4.4197 2.6628 2.4728 1.8282 1.7727 1.7727 1.3661 1.3661 1.4092 1.0265 1.0265 0.2699 1.0164 1.0164 1.0602 0.8054 0.8054 0.6471 0.6471 0.8778 0.8778 0.8288 0.6651 0.6770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20535.45491508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34819782 PAW double counting = 18906.08789958 -18761.64645428 entropy T*S EENTRO = 0.03731246 eigenvalues EBANDS = -2133.63649177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12898556 eV energy without entropy = -383.16629802 energy(sigma->0) = -383.14142304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7936942E-06 (-0.1490512E-07) number of electron 184.0000017 magnetization augmentation part 6.1547785 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14178.89376012 -Hartree energ DENC = -20535.45613382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34822394 PAW double counting = 18906.09649760 -18761.65507165 entropy T*S EENTRO = 0.03731181 eigenvalues EBANDS = -2133.63527995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12898635 eV energy without entropy = -383.16629816 energy(sigma->0) = -383.14142362 -------------------------------------------------------------------------------------------------------- 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 -57.5043 2 -57.3349 3 -57.9206 4 -57.6655 5 -57.5839 6 -58.0703 7 -92.9688 8 -93.4517 9 -92.9910 10 -92.7006 11 -92.7010 12 -93.2012 13 -93.6120 14 -93.2162 15 -93.0172 16 -93.0249 17 -79.2707 18 -79.6225 19 -80.3793 20 -80.1817 21 -79.5839 22 -79.8197 23 -80.5356 24 -80.3164 25 -71.8790 26 -72.1377 27 -72.1301 28 -72.1515 29 -72.0992 30 -72.6132 31 -41.6435 32 -41.5408 33 -43.3486 34 -41.1428 35 -41.0938 36 -41.2095 37 -41.7237 38 -41.7506 39 -41.6775 40 -44.7156 41 -44.6267 42 -39.6872 43 -39.7392 44 -39.6022 45 -39.7170 46 -39.6262 47 -39.7417 48 -42.8620 49 -42.7674 50 -42.7942 51 -42.8906 52 -41.8042 53 -41.7248 54 -43.5901 55 -41.4293 56 -41.3617 57 -41.4623 58 -41.8448 59 -41.8779 60 -41.8152 61 -44.7997 62 -44.8528 63 -40.0397 64 -39.7935 65 -40.0226 66 -39.9245 67 -40.0153 68 -40.0933 69 -43.3246 70 -43.6838 71 -43.2241 72 -43.0442 E-fermi : -5.1104 XC(G=0): -1.0342 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0900 2.00000 2 -24.9573 2.00000 3 -24.5587 2.00000 4 -24.3950 2.00000 5 -24.1857 2.00000 6 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-0.003 8.433 -0.002 0.005 -18.637 0.003 0.004 0.005 0.005 -0.002 8.426 -0.010 0.003 -18.623 total augmentation occupancy for first ion, spin component: 1 7.266 -3.081 0.101 0.199 -0.043 0.015 0.031 -0.007 -3.081 1.334 -0.077 -0.157 0.040 -0.008 -0.017 0.004 0.101 -0.077 1.592 -0.001 -0.006 0.137 -0.003 0.006 0.199 -0.157 -0.001 1.588 0.001 -0.003 0.131 -0.002 -0.043 0.040 -0.006 0.001 1.603 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000 -0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4997.14030 3851.23713 5330.50373 615.34790 -447.69340 1326.81023 Hartree 6990.27205 5963.21962 7581.97065 532.39454 -380.64514 1304.45587 E(xc) -723.99604 -724.23898 -724.07684 0.26582 -0.28141 -0.02866 Local -13978.14214-11799.45803-14882.52650 -1144.45230 808.06600 -2636.17533 n-local -66.42336 -63.11893 -65.12642 -0.80135 -0.47976 -4.07505 augment 10.98526 10.08479 10.11954 -0.19328 1.44371 0.11997 Kinetic 2748.21641 2741.23822 2723.84090 -4.50043 20.02689 7.31637 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1847731 -8.2734291 -12.5321853 -1.9390878 0.4368801 -1.5765952 in kB -1.6350706 -1.4728334 -2.2309759 -0.3451958 0.0777733 -0.2806650 external PRESSURE = -1.7796266 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 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-.184E+01 0.499E+01 -.383E+01 0.178E-04 0.166E-04 0.415E-04 ----------------------------------------------------------------------------------------------- 0.417E+02 -.601E+02 -.375E+02 0.242E-12 0.171E-12 0.924E-13 -.417E+02 0.600E+02 0.375E+02 0.135E-02 -.246E-02 0.277E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24207 10.56395 4.70991 0.044022 -0.000279 -0.035265 7.78689 7.95110 3.99213 0.048771 0.004587 0.001803 3.88667 9.14262 3.23019 0.016364 -0.010255 0.008360 19.59456 12.76505 7.47328 -0.002774 0.084146 0.005327 16.72112 11.59968 7.55398 -0.094462 0.074099 -0.112246 18.07536 15.49959 7.46931 -0.026190 0.014437 -0.033364 7.85595 9.81418 4.08647 -0.113684 -0.020920 -0.205779 4.84365 10.73111 3.49732 -0.028675 -0.014024 0.032715 10.60416 10.81708 5.23774 -0.234580 -0.228137 -0.103011 13.25084 9.50657 5.20521 0.052576 -0.011324 0.133740 11.02826 8.46475 7.09785 -0.003276 -0.012733 -0.074322 18.40876 11.49228 6.77440 0.088720 -0.204776 0.125805 19.51138 14.49578 6.79774 0.015230 -0.005296 0.047893 19.29474 8.42725 6.70790 0.389917 0.210668 0.311752 17.35450 6.38402 5.64421 -0.553194 1.035785 0.376016 17.15749 7.29720 8.52517 1.358362 0.480668 2.225402 8.21657 10.44009 2.59507 0.086114 -0.043921 0.115067 9.05384 10.22913 5.13537 0.339141 0.162349 0.155678 5.57231 11.25326 2.08332 0.006307 0.004590 0.004166 3.78809 11.95034 3.92242 -0.050302 0.016137 -0.003996 18.27402 11.65608 5.13381 0.062330 0.102040 -0.061245 19.01359 9.99203 7.12622 -0.104149 0.096317 -0.091504 19.41377 14.26169 5.14148 -0.013217 0.196091 -0.140153 20.93214 15.33289 7.04132 -0.011732 -0.259909 -0.265319 11.63834 9.55208 5.85758 -0.067621 -0.019102 0.014827 10.14355 9.20983 8.37718 0.279341 0.222868 0.275781 13.86584 11.11978 5.26346 0.093697 -0.019383 -0.128103 17.94022 7.39218 6.99933 -0.104008 -0.440720 -1.095231 18.30692 7.70320 9.89792 -4.614664 -0.393240 -2.687409 18.36361 5.15579 5.06920 1.197777 -1.471474 0.249617 5.89067 9.99634 5.58731 -0.001135 -0.001635 0.039470 6.48063 11.58281 5.06427 -0.010131 -0.007485 0.010216 7.46861 10.88661 2.14989 -0.067078 -0.004703 -0.013231 7.62904 7.48437 4.97492 -0.013484 0.005174 0.025831 8.73777 7.56895 3.58995 -0.008718 -0.011319 -0.005010 6.98467 7.62183 3.31636 -0.030034 -0.032733 -0.021150 3.09341 9.27451 2.47859 -0.003640 -0.003111 -0.007583 3.41504 8.79526 4.16356 0.003675 0.004123 -0.011653 4.55113 8.33804 2.87884 -0.015538 0.015141 0.001740 5.01070 11.71637 1.44307 -0.020181 0.026772 -0.039323 2.93105 11.69742 4.29842 0.017253 0.003106 -0.010666 11.09707 11.22089 3.89640 0.007343 0.031109 -0.057839 10.56118 11.98559 6.15474 -0.024808 0.062660 0.071664 13.99100 8.47565 6.00667 -0.005976 0.017356 -0.038864 13.31774 9.13306 3.76465 -0.030761 -0.038451 -0.071307 10.08799 7.48075 6.48649 0.007138 -0.003807 0.013000 12.21595 7.77559 7.67808 -0.015454 0.017047 0.014826 9.20071 9.54478 8.20364 -0.100533 0.011743 -0.037150 10.62299 9.83811 9.03277 -0.160924 -0.230245 -0.230493 14.61541 11.38558 4.62572 -0.025052 -0.003015 -0.008811 14.00520 11.56377 6.16546 0.018207 0.073204 0.130817 19.45827 12.78743 8.56780 0.048187 0.023802 0.012946 20.61843 12.40322 7.28580 0.070553 -0.028496 0.009830 18.67623 12.48137 4.78266 -0.059236 -0.092291 0.060351 16.70956 11.43026 8.63914 0.076231 -0.020575 0.021567 16.10513 10.82297 7.07854 -0.152969 0.000299 0.042204 16.25690 12.58020 7.35245 -0.002989 -0.082956 0.012015 18.04780 16.50923 7.02864 0.005365 -0.021474 0.008826 18.13651 15.61285 8.56445 0.029223 -0.009409 -0.037556 17.10948 15.01808 7.24824 0.044689 -0.001166 -0.011313 19.61811 15.02144 4.56562 -0.040322 -0.174119 0.134760 20.93663 16.02511 7.70842 0.008972 0.292658 0.279608 19.63756 8.32761 5.25964 -0.036133 -0.053367 -0.061723 20.47841 8.02175 7.53713 -0.120618 -0.012674 -0.129122 16.08983 5.77238 6.14725 0.045861 -0.018331 0.027998 17.09780 7.26236 4.45970 0.035816 -0.042571 0.114318 16.06524 8.28465 8.68933 -0.159131 0.070941 -0.048515 16.68985 5.91021 8.75793 -0.099864 -0.119206 -0.050142 18.42878 8.64880 10.09489 0.519451 1.921138 0.551652 19.03904 7.12470 10.07576 2.841568 -1.911405 0.739811 19.11820 5.36579 4.40852 -0.254690 0.003027 0.144970 18.66543 4.36877 5.68891 -0.376276 0.795952 -0.623972 ----------------------------------------------------------------------------------- total drift: 0.033933 -0.063788 0.005583 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1289863511 eV energy without entropy= -383.1662981602 energy(sigma->0) = -383.14142362 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.508 0.017 2.197 6 0.671 1.502 0.017 2.190 7 0.667 0.962 0.336 1.964 8 0.673 0.960 0.318 1.951 9 0.678 0.959 0.263 1.900 10 0.679 0.986 0.240 1.905 11 0.679 0.980 0.235 1.894 12 0.667 0.962 0.335 1.963 13 0.672 0.958 0.318 1.948 14 0.673 0.965 0.276 1.915 15 0.680 0.985 0.239 1.903 16 0.680 0.962 0.220 1.863 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 2.947 0.010 4.201 22 1.235 2.974 0.005 4.213 23 1.242 2.949 0.010 4.201 24 1.245 2.949 0.011 4.204 25 0.973 2.197 0.006 3.176 26 0.964 2.230 0.014 3.208 27 0.967 2.233 0.014 3.214 28 0.975 2.202 0.006 3.183 29 0.963 2.265 0.016 3.244 30 0.965 2.227 0.013 3.206 31 0.160 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 0.153 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 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 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 0.147 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 0.152 0.001 0.000 0.153 69 0.173 0.005 0.000 0.178 70 0.181 0.005 0.000 0.187 71 0.159 0.004 0.000 0.163 72 0.154 0.003 0.000 0.158 -------------------------------------------------- tot 33.13 55.79 3.02 91.95 total amount of memory used by VASP MPI-rank0 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 686.824 User time (sec): 618.632 System time (sec): 68.192 Elapsed time (sec): 686.955 Maximum memory used (kb): 1305640. Average memory used (kb): N/A Minor page faults: 371926 Major page faults: 0 Voluntary context switches: 12130