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 05:27:44 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.257 0.399 0.262- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.502- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.506- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.351 0.541 0.345- 42 1.48 43 1.48 18 1.65 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.582 0.319 0.381- 65 1.49 66 1.50 30 1.72 28 1.75 16 0.576 0.365 0.574- 67 1.49 68 1.50 29 1.75 28 1.75 17 0.271 0.523 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.338- 9 1.65 7 1.66 19 0.182 0.562 0.134- 40 0.97 8 1.67 20 0.123 0.598 0.257- 41 0.97 8 1.67 21 0.612 0.582 0.346- 54 0.98 12 1.66 22 0.636 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.766 0.473- 62 0.97 13 1.67 25 0.386 0.479 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.555 0.350- 51 1.01 50 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.73 15 1.75 16 1.75 29 0.612 0.384 0.662- 70 1.00 69 1.01 16 1.75 30 0.615 0.256 0.342- 71 1.02 72 1.03 15 1.72 31 0.194 0.500 0.368- 1 1.10 32 0.213 0.580 0.333- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.235- 2 1.10 36 0.230 0.382 0.217- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.586 0.283- 20 0.97 42 0.367 0.561 0.255- 9 1.48 43 0.349 0.600 0.405- 9 1.48 44 0.464 0.424 0.396- 10 1.49 45 0.442 0.458 0.248- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.389 0.508- 11 1.49 48 0.304 0.478 0.542- 26 1.02 49 0.351 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.409- 27 1.01 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.10 54 0.625 0.624 0.323- 21 0.98 55 0.558 0.570 0.578- 5 1.10 56 0.538 0.542 0.474- 5 1.10 57 0.544 0.629 0.494- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.751 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.401 0.507- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.363 0.301- 15 1.50 67 0.538 0.414 0.583- 16 1.49 68 0.559 0.295 0.588- 16 1.50 69 0.617 0.433 0.678- 29 1.01 70 0.638 0.355 0.677- 29 1.00 71 0.640 0.268 0.298- 30 1.02 72 0.625 0.218 0.383- 30 1.03 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) 0.205136520 0.529124370 0.309513720 0.256966000 0.398561060 0.261703730 0.126709810 0.457416260 0.211293310 0.655269060 0.637404390 0.502457970 0.558900500 0.579390270 0.506165370 0.605069670 0.774640400 0.502955030 0.258955410 0.491695710 0.268475490 0.158294540 0.537112500 0.228895100 0.350729160 0.541310000 0.344588600 0.439556520 0.475808070 0.343951650 0.365326800 0.424039590 0.468985210 0.615721100 0.573347770 0.455774870 0.652553710 0.723993040 0.457805990 0.646146980 0.420911000 0.451888310 0.581524920 0.319355270 0.380816040 0.575734130 0.364628630 0.574396500 0.271368380 0.523347270 0.169690070 0.299430470 0.511871590 0.338496780 0.182482890 0.562442780 0.134217720 0.123185850 0.598126320 0.257143730 0.612213600 0.581977220 0.346159080 0.636024740 0.498924500 0.479328820 0.648372840 0.712943190 0.347260320 0.700008490 0.766084430 0.472619530 0.385550490 0.478523810 0.386171260 0.335539670 0.460987230 0.554204300 0.461553000 0.555430220 0.349921680 0.600966580 0.368397370 0.469102060 0.611935460 0.384204320 0.661779470 0.615319960 0.256324010 0.341860270 0.193589150 0.500433970 0.367893900 0.213284700 0.579941770 0.333236330 0.246457990 0.544923710 0.138905200 0.251711370 0.374842380 0.326958520 0.288616980 0.379156570 0.235126230 0.230216900 0.381818020 0.216760070 0.100349540 0.464080170 0.160931270 0.110992970 0.439872010 0.273424750 0.149105520 0.417535400 0.187712370 0.163921630 0.586322850 0.091675350 0.094684340 0.585500180 0.282671570 0.367114640 0.561396270 0.255267750 0.349448520 0.599792840 0.405426380 0.463532700 0.423585540 0.396451160 0.441657070 0.458325680 0.247669310 0.333984100 0.374947860 0.428141920 0.404769910 0.389420760 0.507682680 0.304076960 0.477549780 0.542390000 0.351191110 0.492367250 0.597705840 0.484905800 0.570601560 0.304853110 0.466862700 0.578451170 0.409169500 0.651289670 0.638707880 0.575517450 0.689487630 0.619431300 0.489743990 0.625295630 0.623614600 0.323485010 0.558351470 0.570281330 0.578488260 0.537526000 0.541715800 0.474172250 0.544036100 0.628859400 0.493733010 0.604320440 0.824934720 0.473053940 0.607057550 0.780318690 0.575945830 0.572963400 0.750581940 0.487835200 0.656583670 0.750256460 0.309128970 0.700547610 0.800419190 0.517832030 0.657431960 0.415755630 0.354536710 0.685386110 0.400575130 0.506696710 0.539383370 0.288359500 0.413801230 0.572996540 0.362622080 0.301321640 0.538401850 0.413518160 0.583228230 0.559256080 0.294771740 0.587919460 0.617230490 0.432536070 0.677569900 0.638080000 0.355181260 0.676535650 0.640121470 0.267515900 0.298296790 0.624909000 0.218157750 0.383290740 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) 0.20513652 0.52912437 0.30951372 0.25696600 0.39856106 0.26170373 0.12670981 0.45741626 0.21129331 0.65526906 0.63740439 0.50245797 0.55890050 0.57939027 0.50616537 0.60506967 0.77464040 0.50295503 0.25895541 0.49169571 0.26847549 0.15829454 0.53711250 0.22889510 0.35072916 0.54131000 0.34458860 0.43955652 0.47580807 0.34395165 0.36532680 0.42403959 0.46898521 0.61572110 0.57334777 0.45577487 0.65255371 0.72399304 0.45780599 0.64614698 0.42091100 0.45188831 0.58152492 0.31935527 0.38081604 0.57573413 0.36462863 0.57439650 0.27136838 0.52334727 0.16969007 0.29943047 0.51187159 0.33849678 0.18248289 0.56244278 0.13421772 0.12318585 0.59812632 0.25714373 0.61221360 0.58197722 0.34615908 0.63602474 0.49892450 0.47932882 0.64837284 0.71294319 0.34726032 0.70000849 0.76608443 0.47261953 0.38555049 0.47852381 0.38617126 0.33553967 0.46098723 0.55420430 0.46155300 0.55543022 0.34992168 0.60096658 0.36839737 0.46910206 0.61193546 0.38420432 0.66177947 0.61531996 0.25632401 0.34186027 0.19358915 0.50043397 0.36789390 0.21328470 0.57994177 0.33323633 0.24645799 0.54492371 0.13890520 0.25171137 0.37484238 0.32695852 0.28861698 0.37915657 0.23512623 0.23021690 0.38181802 0.21676007 0.10034954 0.46408017 0.16093127 0.11099297 0.43987201 0.27342475 0.14910552 0.41753540 0.18771237 0.16392163 0.58632285 0.09167535 0.09468434 0.58550018 0.28267157 0.36711464 0.56139627 0.25526775 0.34944852 0.59979284 0.40542638 0.46353270 0.42358554 0.39645116 0.44165707 0.45832568 0.24766931 0.33398410 0.37494786 0.42814192 0.40476991 0.38942076 0.50768268 0.30407696 0.47754978 0.54239000 0.35119111 0.49236725 0.59770584 0.48490580 0.57060156 0.30485311 0.46686270 0.57845117 0.40916950 0.65128967 0.63870788 0.57551745 0.68948763 0.61943130 0.48974399 0.62529563 0.62361460 0.32348501 0.55835147 0.57028133 0.57848826 0.53752600 0.54171580 0.47417225 0.54403610 0.62885940 0.49373301 0.60432044 0.82493472 0.47305394 0.60705755 0.78031869 0.57594583 0.57296340 0.75058194 0.48783520 0.65658367 0.75025646 0.30912897 0.70054761 0.80041919 0.51783203 0.65743196 0.41575563 0.35453671 0.68538611 0.40057513 0.50669671 0.53938337 0.28835950 0.41380123 0.57299654 0.36262208 0.30132164 0.53840185 0.41351816 0.58322823 0.55925608 0.29477174 0.58791946 0.61723049 0.43253607 0.67756990 0.63808000 0.35518126 0.67653565 0.64012147 0.26751590 0.29829679 0.62490900 0.21815775 0.38329074 position of ions in cartesian coordinates (Angst): 6.15409560 10.58248740 4.64270580 7.70898000 7.97122120 3.92555595 3.80129430 9.14832520 3.16939965 19.65807180 12.74808780 7.53686955 16.76701500 11.58780540 7.59248055 18.15209010 15.49280800 7.54432545 7.76866230 9.83391420 4.02713235 4.74883620 10.74225000 3.43342650 10.52187480 10.82620000 5.16882900 13.18669560 9.51616140 5.15927475 10.95980400 8.48079180 7.03477815 18.47163300 11.46695540 6.83662305 19.57661130 14.47986080 6.86708985 19.38440940 8.41822000 6.77832465 17.44574760 6.38710540 5.71224060 17.27202390 7.29257260 8.61594750 8.14105140 10.46694540 2.54535105 8.98291410 10.23743180 5.07745170 5.47448670 11.24885560 2.01326580 3.69557550 11.96252640 3.85715595 18.36640800 11.63954440 5.19238620 19.08074220 9.97849000 7.18993230 19.45118520 14.25886380 5.20890480 21.00025470 15.32168860 7.08929295 11.56651470 9.57047620 5.79256890 10.06619010 9.21974460 8.31306450 13.84659000 11.10860440 5.24882520 18.02899740 7.36794740 7.03653090 18.35806380 7.68408640 9.92669205 18.45959880 5.12648020 5.12790405 5.80767450 10.00867940 5.51840850 6.39854100 11.59883540 4.99854495 7.39373970 10.89847420 2.08357800 7.55134110 7.49684760 4.90437780 8.65850940 7.58313140 3.52689345 6.90650700 7.63636040 3.25140105 3.01048620 9.28160340 2.41396905 3.32978910 8.79744020 4.10137125 4.47316560 8.35070800 2.81568555 4.91764890 11.72645700 1.37513025 2.84053020 11.71000360 4.24007355 11.01343920 11.22792540 3.82901625 10.48345560 11.99585680 6.08139570 13.90598100 8.47171080 5.94676740 13.24971210 9.16651360 3.71503965 10.01952300 7.49895720 6.42212880 12.14309730 7.78841520 7.61524020 9.12230880 9.55099560 8.13585000 10.53573330 9.84734500 8.96558760 14.54717400 11.41203120 4.57279665 14.00588100 11.56902340 6.13754250 19.53869010 12.77415760 8.63276175 20.68462890 12.38862600 7.34615985 18.75886890 12.47229200 4.85227515 16.75054410 11.40562660 8.67732390 16.12578000 10.83431600 7.11258375 16.32108300 12.57718800 7.40599515 18.12961320 16.49869440 7.09580910 18.21172650 15.60637380 8.63918745 17.18890200 15.01163880 7.31752800 19.69751010 15.00512920 4.63693455 21.01642830 16.00838380 7.76748045 19.72295880 8.31511260 5.31805065 20.56158330 8.01150260 7.60045065 16.18150110 5.76719000 6.20701845 17.18989620 7.25244160 4.51982460 16.15205550 8.27036320 8.74842345 16.77768240 5.89543480 8.81879190 18.51691470 8.65072140 10.16354850 19.14240000 7.10362520 10.14803475 19.20364410 5.35031800 4.47445185 18.74727000 4.36315500 5.74936110 -------------------------------------------------------------------------------------------------------- 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 562998. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7966. 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 2380 Maximum index for augmentation-charges 1423 (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) : 0.1448746E+04 (-0.4419759E+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 = 13986.12363056 -Hartree energ DENC = -19503.43374879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81376841 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01299661 eigenvalues EBANDS = -1103.62057105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.74602793 eV energy without entropy = 1448.73303132 energy(sigma->0) = 1448.74169572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224262E+04 (-0.1147059E+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 = 13986.12363056 -Hartree energ DENC = -19503.43374879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81376841 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05540565 eigenvalues EBANDS = -2327.92506335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.48394466 eV energy without entropy = 224.42853901 energy(sigma->0) = 224.46547611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5875736E+03 (-0.5844330E+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 = 13986.12363056 -Hartree energ DENC = -19503.43374879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81376841 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03372792 eigenvalues EBANDS = -2915.47698223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08965195 eV energy without entropy = -363.12337986 energy(sigma->0) = -363.10089459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7045772E+02 (-0.7023052E+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 = 13986.12363056 -Hartree energ DENC = -19503.43374879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81376841 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04001237 eigenvalues EBANDS = -2985.94098477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.54737003 eV energy without entropy = -433.58738240 energy(sigma->0) = -433.56070749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1581848E+01 (-0.1579220E+01) number of electron 184.0000016 magnetization augmentation part 8.2929528 magnetization Broyden mixing: rms(total) = 0.42657E+01 rms(broyden)= 0.42632E+01 rms(prec ) = 0.44259E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -19503.43374879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81376841 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04028209 eigenvalues EBANDS = -2987.52310296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.12921850 eV energy without entropy = -435.16950060 energy(sigma->0) = -435.14264587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4607101E+02 (-0.1483610E+02) number of electron 184.0000020 magnetization augmentation part 6.3966536 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -19932.61636631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15552248 PAW double counting = 10127.70657067 -9982.22328875 entropy T*S EENTRO = 0.05020257 eigenvalues EBANDS = -2532.49618818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05821136 eV energy without entropy = -389.10841393 energy(sigma->0) = -389.07494555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3493352E+01 (-0.1275387E+01) number of electron 184.0000022 magnetization augmentation part 6.1046463 magnetization Broyden mixing: rms(total) = 0.10430E+01 rms(broyden)= 0.10428E+01 rms(prec ) = 0.10687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.2889 1.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20075.25429063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.38354516 PAW double counting = 15027.78105969 -14883.02443283 entropy T*S EENTRO = 0.05208675 eigenvalues EBANDS = -2393.86816400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56485970 eV energy without entropy = -385.61694645 energy(sigma->0) = -385.58222195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1416345E+01 (-0.3118986E+00) number of electron 184.0000023 magnetization augmentation part 6.2006894 magnetization Broyden mixing: rms(total) = 0.44203E+00 rms(broyden)= 0.44194E+00 rms(prec ) = 0.46185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 2.2049 1.0606 1.0606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20148.32841632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37865878 PAW double counting = 17247.56677661 -17103.02183945 entropy T*S EENTRO = 0.04017419 eigenvalues EBANDS = -2323.14920417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14851420 eV energy without entropy = -384.18868839 energy(sigma->0) = -384.16190560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5639960E+00 (-0.1332410E+00) number of electron 184.0000023 magnetization augmentation part 6.1783468 magnetization Broyden mixing: rms(total) = 0.11909E+00 rms(broyden)= 0.11897E+00 rms(prec ) = 0.13875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 2.2965 1.0483 0.9815 0.9815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20227.14987641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.31956038 PAW double counting = 18855.09550001 -18710.84209613 entropy T*S EENTRO = 0.02291950 eigenvalues EBANDS = -2247.39586173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58451821 eV energy without entropy = -383.60743771 energy(sigma->0) = -383.59215804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9558697E-01 (-0.1864143E-01) number of electron 184.0000022 magnetization augmentation part 6.1625434 magnetization Broyden mixing: rms(total) = 0.89625E-01 rms(broyden)= 0.89561E-01 rms(prec ) = 0.10557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 2.2523 1.2631 0.8758 0.9809 0.9809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20250.28882297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07113214 PAW double counting = 19018.21492116 -18873.95239280 entropy T*S EENTRO = 0.04924820 eigenvalues EBANDS = -2224.94835313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48893124 eV energy without entropy = -383.53817944 energy(sigma->0) = -383.50534731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2919461E-01 (-0.4870504E-02) number of electron 184.0000023 magnetization augmentation part 6.1594229 magnetization Broyden mixing: rms(total) = 0.78200E-01 rms(broyden)= 0.78041E-01 rms(prec ) = 0.93413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 2.2371 1.3636 0.9568 0.9568 0.7610 0.7610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20262.72720687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27218032 PAW double counting = 19003.18654462 -18858.86824528 entropy T*S EENTRO = 0.04976430 eigenvalues EBANDS = -2212.73810988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45973663 eV energy without entropy = -383.50950092 energy(sigma->0) = -383.47632473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9263499E-02 (-0.8492485E-02) number of electron 184.0000023 magnetization augmentation part 6.1600984 magnetization Broyden mixing: rms(total) = 0.61048E-01 rms(broyden)= 0.60852E-01 rms(prec ) = 0.75666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 2.0843 1.8178 1.1745 1.1745 0.9177 0.5624 0.5624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20270.83911629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42702642 PAW double counting = 19002.60814102 -18858.27012015 entropy T*S EENTRO = 0.05154201 eigenvalues EBANDS = -2204.79328230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45047313 eV energy without entropy = -383.50201513 energy(sigma->0) = -383.46765380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1488388E-01 (-0.5412610E-02) number of electron 184.0000022 magnetization augmentation part 6.1563610 magnetization Broyden mixing: rms(total) = 0.75689E-01 rms(broyden)= 0.75490E-01 rms(prec ) = 0.89071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1595 2.2494 2.2494 1.1047 1.1047 0.8804 0.8804 0.4033 0.4033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20287.22718745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70968655 PAW double counting = 18989.66552543 -18845.28059667 entropy T*S EENTRO = 0.05113429 eigenvalues EBANDS = -2188.71948754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43558924 eV energy without entropy = -383.48672353 energy(sigma->0) = -383.45263401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1176356E-01 (-0.4783704E-02) number of electron 184.0000023 magnetization augmentation part 6.1565281 magnetization Broyden mixing: rms(total) = 0.33293E-01 rms(broyden)= 0.33009E-01 rms(prec ) = 0.43408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1729 2.4545 2.4545 1.1653 1.1653 1.0371 0.7930 0.7930 0.3465 0.3465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20297.73824480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87921338 PAW double counting = 18978.97521443 -18834.56753640 entropy T*S EENTRO = 0.05016614 eigenvalues EBANDS = -2178.38797460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42382569 eV energy without entropy = -383.47399182 energy(sigma->0) = -383.44054773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2483709E-02 (-0.2647761E-02) number of electron 184.0000023 magnetization augmentation part 6.1543590 magnetization Broyden mixing: rms(total) = 0.45841E-01 rms(broyden)= 0.45747E-01 rms(prec ) = 0.53444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 2.7091 2.7091 0.9807 0.9807 1.0778 1.0778 0.8228 0.4161 0.4161 0.2921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20308.22580164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03668457 PAW double counting = 18973.66129242 -18829.23951867 entropy T*S EENTRO = 0.04899535 eigenvalues EBANDS = -2168.07329758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42630940 eV energy without entropy = -383.47530475 energy(sigma->0) = -383.44264118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.7483097E-03 (-0.5768383E-03) number of electron 184.0000023 magnetization augmentation part 6.1536050 magnetization Broyden mixing: rms(total) = 0.28982E-01 rms(broyden)= 0.28844E-01 rms(prec ) = 0.35086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 2.9747 2.5768 1.2306 1.2306 1.0690 1.0690 0.7839 0.7101 0.4266 0.3420 0.2986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20314.80266606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11211027 PAW double counting = 18956.81677543 -18812.37873649 entropy T*S EENTRO = 0.04936308 eigenvalues EBANDS = -2161.58774348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42556109 eV energy without entropy = -383.47492417 energy(sigma->0) = -383.44201545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1138316E-01 (-0.5149701E-03) number of electron 184.0000022 magnetization augmentation part 6.1535666 magnetization Broyden mixing: rms(total) = 0.23627E-01 rms(broyden)= 0.23520E-01 rms(prec ) = 0.27732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 3.7000 2.4711 1.4685 1.4685 0.9716 0.9716 1.0377 1.0377 0.5125 0.5125 0.3644 0.3009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20323.83141875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18833528 PAW double counting = 18947.25207094 -18802.81014298 entropy T*S EENTRO = 0.05021380 eigenvalues EBANDS = -2152.65133871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43694425 eV energy without entropy = -383.48715805 energy(sigma->0) = -383.45368218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9333037E-02 (-0.4452733E-03) number of electron 184.0000023 magnetization augmentation part 6.1526763 magnetization Broyden mixing: rms(total) = 0.23045E-01 rms(broyden)= 0.22990E-01 rms(prec ) = 0.25839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 4.0857 2.4611 1.9427 1.0016 1.0016 1.0976 1.0976 0.8939 0.7380 0.7380 0.3956 0.3956 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20332.61558806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26222210 PAW double counting = 18936.84917097 -18792.40330770 entropy T*S EENTRO = 0.05027694 eigenvalues EBANDS = -2143.95438770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44627728 eV energy without entropy = -383.49655422 energy(sigma->0) = -383.46303626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4498772E-02 (-0.1706594E-03) number of electron 184.0000023 magnetization augmentation part 6.1528389 magnetization Broyden mixing: rms(total) = 0.94425E-02 rms(broyden)= 0.93856E-02 rms(prec ) = 0.11226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 4.6810 2.3345 2.2908 1.1257 1.1257 1.1108 1.1108 0.7869 0.7869 0.8865 0.6519 0.4001 0.4001 0.2971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20335.37690178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27096891 PAW double counting = 18933.52372791 -18789.07610195 entropy T*S EENTRO = 0.04919106 eigenvalues EBANDS = -2141.20699636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45077606 eV energy without entropy = -383.49996712 energy(sigma->0) = -383.46717308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6220502E-02 (-0.3911454E-04) number of electron 184.0000023 magnetization augmentation part 6.1527782 magnetization Broyden mixing: rms(total) = 0.11797E-01 rms(broyden)= 0.11792E-01 rms(prec ) = 0.13280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 5.5771 2.4436 2.4436 1.5058 1.5058 1.0610 0.9394 0.9394 0.8199 0.8199 0.7974 0.7974 0.3962 0.3962 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20338.16945145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28359612 PAW double counting = 18934.35208761 -18789.90353215 entropy T*S EENTRO = 0.04968680 eigenvalues EBANDS = -2138.43471966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45699656 eV energy without entropy = -383.50668336 energy(sigma->0) = -383.47355882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9430470E-02 (-0.6977070E-04) number of electron 184.0000023 magnetization augmentation part 6.1522875 magnetization Broyden mixing: rms(total) = 0.59036E-02 rms(broyden)= 0.58255E-02 rms(prec ) = 0.66857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 6.2752 2.8359 2.3444 1.7264 1.2270 1.2270 1.0289 1.0289 0.8968 0.7879 0.7879 0.6558 0.6558 0.3951 0.3951 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20340.81722743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28005918 PAW double counting = 18937.97103394 -18793.52133327 entropy T*S EENTRO = 0.04904647 eigenvalues EBANDS = -2135.79334206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46642703 eV energy without entropy = -383.51547349 energy(sigma->0) = -383.48277585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3080996E-02 (-0.2758796E-04) number of electron 184.0000023 magnetization augmentation part 6.1525280 magnetization Broyden mixing: rms(total) = 0.56759E-02 rms(broyden)= 0.56700E-02 rms(prec ) = 0.62868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 6.4715 2.9293 2.4027 1.4383 1.3319 1.3319 1.0125 1.0125 0.9040 0.9040 0.8939 0.7027 0.6231 0.6231 0.3961 0.3961 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20341.40453030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27460511 PAW double counting = 18938.04267911 -18793.59266505 entropy T*S EENTRO = 0.04909828 eigenvalues EBANDS = -2135.20403134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46950802 eV energy without entropy = -383.51860631 energy(sigma->0) = -383.48587412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1908755E-02 (-0.8193079E-05) number of electron 184.0000023 magnetization augmentation part 6.1523923 magnetization Broyden mixing: rms(total) = 0.36807E-02 rms(broyden)= 0.36791E-02 rms(prec ) = 0.42123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 7.0038 3.2825 2.3407 1.8793 1.2045 1.2045 1.1971 1.1971 0.9749 0.9749 0.7770 0.7770 0.8318 0.7067 0.7067 0.3957 0.3957 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20341.63818200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27247429 PAW double counting = 18939.09617702 -18794.64675035 entropy T*S EENTRO = 0.04910236 eigenvalues EBANDS = -2134.96957426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47141678 eV energy without entropy = -383.52051914 energy(sigma->0) = -383.48778423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2802215E-02 (-0.1303384E-04) number of electron 184.0000023 magnetization augmentation part 6.1523840 magnetization Broyden mixing: rms(total) = 0.21015E-02 rms(broyden)= 0.20944E-02 rms(prec ) = 0.23906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 7.3730 3.5527 2.3179 1.6455 1.6455 1.6361 1.0947 1.0947 0.9344 0.9344 1.0474 0.8054 0.8054 0.7264 0.7264 0.7040 0.3957 0.3957 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20341.98524255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26713228 PAW double counting = 18940.45037883 -18796.00087946 entropy T*S EENTRO = 0.04918533 eigenvalues EBANDS = -2134.62012958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47421899 eV energy without entropy = -383.52340432 energy(sigma->0) = -383.49061410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1808527E-02 (-0.8332644E-05) number of electron 184.0000023 magnetization augmentation part 6.1523876 magnetization Broyden mixing: rms(total) = 0.14541E-02 rms(broyden)= 0.14472E-02 rms(prec ) = 0.16204E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5663 7.8475 4.2405 2.5148 2.5148 1.7580 1.0944 1.0944 1.1883 1.1883 1.0153 1.0153 0.9719 0.7966 0.7966 0.7868 0.7075 0.7075 0.3957 0.3957 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20342.13833612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26409534 PAW double counting = 18940.95847767 -18796.50891232 entropy T*S EENTRO = 0.04920176 eigenvalues EBANDS = -2134.46589001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47602752 eV energy without entropy = -383.52522928 energy(sigma->0) = -383.49242811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1033248E-02 (-0.5642545E-05) number of electron 184.0000023 magnetization augmentation part 6.1523355 magnetization Broyden mixing: rms(total) = 0.17366E-02 rms(broyden)= 0.17329E-02 rms(prec ) = 0.19035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5743 8.0500 4.5554 2.5741 2.5741 1.5551 1.3078 1.3078 1.3319 1.1097 0.9920 0.9920 0.8933 0.8933 0.9339 0.7208 0.7208 0.7300 0.7300 0.3957 0.3957 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20342.22790741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26250236 PAW double counting = 18941.10666414 -18796.65701095 entropy T*S EENTRO = 0.04927916 eigenvalues EBANDS = -2134.37592423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47706077 eV energy without entropy = -383.52633992 energy(sigma->0) = -383.49348715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2589919E-03 (-0.9428857E-06) number of electron 184.0000023 magnetization augmentation part 6.1523087 magnetization Broyden mixing: rms(total) = 0.15547E-02 rms(broyden)= 0.15543E-02 rms(prec ) = 0.17072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5830 8.1855 4.7861 2.5564 2.5564 1.7024 1.7024 1.2642 1.2642 0.9783 0.9783 1.1570 0.9982 0.9982 0.7678 0.7678 0.9037 0.7146 0.7146 0.7413 0.3957 0.3957 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20342.26038539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26235738 PAW double counting = 18940.99072519 -18796.54109708 entropy T*S EENTRO = 0.04927941 eigenvalues EBANDS = -2134.34353544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47731976 eV energy without entropy = -383.52659917 energy(sigma->0) = -383.49374623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1474020E-03 (-0.5406808E-06) number of electron 184.0000023 magnetization augmentation part 6.1522981 magnetization Broyden mixing: rms(total) = 0.80579E-03 rms(broyden)= 0.80411E-03 rms(prec ) = 0.88094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5950 8.3099 5.0989 2.5977 2.5977 1.7010 1.7010 1.2745 1.2745 1.0882 1.0882 1.1868 0.9383 0.9383 0.9865 0.9865 0.7625 0.7625 0.7880 0.7575 0.7575 0.3957 0.3957 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20342.27941350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26224945 PAW double counting = 18940.87434268 -18796.42474031 entropy T*S EENTRO = 0.04924068 eigenvalues EBANDS = -2134.32448233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47746716 eV energy without entropy = -383.52670784 energy(sigma->0) = -383.49388072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1027669E-03 (-0.3939415E-06) number of electron 184.0000023 magnetization augmentation part 6.1523061 magnetization Broyden mixing: rms(total) = 0.35635E-03 rms(broyden)= 0.35173E-03 rms(prec ) = 0.39566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6260 8.4006 5.3252 2.6501 2.6501 2.0786 2.0786 1.3399 1.3399 1.0893 1.0893 0.9925 0.9925 1.1112 1.1112 0.9499 0.9499 0.7680 0.7680 0.7708 0.7406 0.7406 0.3957 0.3957 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20342.28563162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26199837 PAW double counting = 18940.78672083 -18796.33710109 entropy T*S EENTRO = 0.04920684 eigenvalues EBANDS = -2134.31809942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47756993 eV energy without entropy = -383.52677677 energy(sigma->0) = -383.49397221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1011612E-03 (-0.3687318E-06) number of electron 184.0000023 magnetization augmentation part 6.1523245 magnetization Broyden mixing: rms(total) = 0.20217E-03 rms(broyden)= 0.20174E-03 rms(prec ) = 0.22754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6356 8.5327 5.7494 3.1761 2.4861 1.8722 1.8722 1.5081 1.5081 1.0638 1.0638 1.2130 1.0710 1.0710 0.9436 0.9436 0.9625 0.9625 0.7642 0.7642 0.7820 0.7461 0.7461 0.3957 0.3957 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20342.30096963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26201213 PAW double counting = 18940.61508959 -18796.16551238 entropy T*S EENTRO = 0.04921967 eigenvalues EBANDS = -2134.30284662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47767109 eV energy without entropy = -383.52689076 energy(sigma->0) = -383.49407765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4721285E-04 (-0.2327448E-06) number of electron 184.0000023 magnetization augmentation part 6.1523119 magnetization Broyden mixing: rms(total) = 0.50253E-03 rms(broyden)= 0.50141E-03 rms(prec ) = 0.54890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 8.5525 5.8310 3.1934 2.4189 1.8013 1.8013 1.9289 1.9289 1.0877 1.0877 1.1333 0.9744 0.9744 1.0556 1.0556 0.9942 0.9942 0.2968 0.3957 0.3957 0.7659 0.7659 0.7275 0.7275 0.7631 0.7631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20342.31340331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26218722 PAW double counting = 18940.45095993 -18796.00142016 entropy T*S EENTRO = 0.04919734 eigenvalues EBANDS = -2134.29057548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47771830 eV energy without entropy = -383.52691565 energy(sigma->0) = -383.49411742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1154877E-04 (-0.7670855E-07) number of electron 184.0000023 magnetization augmentation part 6.1523071 magnetization Broyden mixing: rms(total) = 0.27943E-03 rms(broyden)= 0.27929E-03 rms(prec ) = 0.30479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6770 8.6556 6.0686 3.6197 2.5219 2.2688 2.2688 2.2343 1.4355 1.4355 1.2412 1.0667 1.0667 0.9961 0.9961 0.2968 0.3957 0.3957 1.0254 0.8678 0.8678 0.7858 0.7858 0.7482 0.7482 0.8328 0.8328 0.8197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20342.31922320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26233429 PAW double counting = 18940.50881464 -18796.05928398 entropy T*S EENTRO = 0.04920816 eigenvalues EBANDS = -2134.28491592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47772985 eV energy without entropy = -383.52693801 energy(sigma->0) = -383.49413257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2715010E-04 (-0.1180931E-06) number of electron 184.0000023 magnetization augmentation part 6.1523046 magnetization Broyden mixing: rms(total) = 0.18238E-03 rms(broyden)= 0.18084E-03 rms(prec ) = 0.19281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6626 8.7432 6.3396 3.8876 2.4763 2.4763 1.9206 1.9206 1.4449 1.4449 1.1726 1.1726 1.0387 1.0387 1.1300 1.1300 0.9161 0.9161 0.2968 0.3957 0.3957 0.7715 0.7715 0.9371 0.7355 0.7355 0.7808 0.7808 0.7835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20342.32653835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26235816 PAW double counting = 18940.45806879 -18796.00854014 entropy T*S EENTRO = 0.04922112 eigenvalues EBANDS = -2134.27766274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47775700 eV energy without entropy = -383.52697812 energy(sigma->0) = -383.49416404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4661535E-05 (-0.3544282E-07) number of electron 184.0000023 magnetization augmentation part 6.1523046 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.12363056 -Hartree energ DENC = -20342.32631601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26227960 PAW double counting = 18940.46040612 -18796.01086662 entropy T*S EENTRO = 0.04921818 eigenvalues EBANDS = -2134.27781910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47776166 eV energy without entropy = -383.52697985 energy(sigma->0) = -383.49416772 -------------------------------------------------------------------------------------------------------- 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 -57.5908 2 -57.3977 3 -57.9736 4 -57.6492 5 -57.5841 6 -58.0243 7 -93.0678 8 -93.5189 9 -93.0511 10 -92.7888 11 -92.7763 12 -93.1891 13 -93.5786 14 -93.1457 15 -92.7813 16 -92.8821 17 -79.3646 18 -79.7128 19 -80.4272 20 -80.2563 21 -79.5053 22 -79.8364 23 -80.4863 24 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-64.87983 -0.51233 -0.02694 -2.12125 augment 11.01990 10.20324 10.08230 -0.31929 1.44948 0.02517 Kinetic 2747.49236 2741.69879 2722.22351 -7.02883 20.54349 4.71125 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.6632172 -10.2022498 -11.2267374 -0.1588750 0.3621397 -0.3190146 in kB -1.8982628 -1.8162015 -1.9985805 -0.0282829 0.0644680 -0.0567909 external PRESSURE = -1.9043482 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.533E-12 -.711E-13 -.171E-12 -.389E+02 0.610E+02 0.354E+02 -.225E-03 0.367E-02 -.269E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15410 10.58249 4.64271 0.062923 -0.043691 0.008130 7.70898 7.97122 3.92556 -0.008795 -0.060703 0.009299 3.80129 9.14833 3.16940 0.000398 0.014974 0.002700 19.65807 12.74809 7.53687 0.033519 0.032093 0.020918 16.76702 11.58781 7.59248 -0.009998 -0.008186 -0.029070 18.15209 15.49281 7.54433 -0.011594 -0.015388 -0.027184 7.76866 9.83391 4.02713 0.091417 -0.050862 -0.088284 4.74884 10.74225 3.43343 0.028247 -0.037605 0.031528 10.52187 10.82620 5.16883 -0.047214 -0.153231 -0.020563 13.18670 9.51616 5.15927 0.034045 0.085733 0.098204 10.95980 8.48079 7.03478 -0.091735 -0.029002 -0.078427 18.47163 11.46696 6.83662 0.017670 0.087603 -0.028120 19.57661 14.47986 6.86709 0.013322 0.083440 -0.032054 19.38441 8.41822 6.77832 0.124882 -0.040102 -0.156565 17.44575 6.38711 5.71224 -0.294354 0.135585 -0.216997 17.27202 7.29257 8.61595 0.408235 0.015785 0.595085 8.14105 10.46695 2.54535 0.069428 0.016825 0.013864 8.98291 10.23743 5.07745 -0.089063 0.030225 0.005226 5.47449 11.24886 2.01327 -0.055042 0.108247 -0.104133 3.69558 11.96253 3.85716 -0.086504 0.008464 0.016051 18.36641 11.63954 5.19239 0.010772 0.006833 0.034785 19.08074 9.97849 7.18993 -0.050987 -0.005837 0.027093 19.45119 14.25886 5.20890 0.001643 0.067524 -0.013535 21.00025 15.32169 7.08929 -0.010992 -0.173471 -0.136509 11.56651 9.57048 5.79257 -0.061526 -0.055497 0.057700 10.06619 9.21974 8.31306 0.157502 0.080677 0.086901 13.84659 11.10860 5.24883 0.146621 0.066826 -0.220312 18.02900 7.36795 7.03653 -0.003364 0.060541 0.100463 18.35806 7.68409 9.92669 -1.067246 -0.050913 -0.677233 18.45960 5.12648 5.12790 0.148129 -0.368234 0.255872 5.80767 10.00868 5.51841 -0.012649 0.024898 0.052722 6.39854 11.59884 4.99854 -0.040467 0.010959 0.020479 7.39374 10.89847 2.08358 -0.045723 -0.017743 0.015507 7.55134 7.49685 4.90438 -0.024455 0.019932 0.059050 8.65851 7.58313 3.52689 0.011277 0.030523 -0.028748 6.90651 7.63636 3.25140 -0.013066 -0.008023 -0.022963 3.01049 9.28160 2.41397 0.011189 -0.023424 0.021042 3.32979 8.79744 4.10137 -0.000346 -0.006208 -0.023356 4.47317 8.35071 2.81569 -0.026023 0.014105 0.009015 4.91765 11.72646 1.37513 0.056259 -0.049674 0.057395 2.84053 11.71000 4.24007 0.050521 0.018532 -0.027292 11.01344 11.22793 3.82902 0.049098 0.041001 -0.108358 10.48346 11.99586 6.08140 -0.015806 0.097978 0.091430 13.90598 8.47171 5.94677 0.034410 -0.055527 0.025953 13.24971 9.16651 3.71504 -0.020797 -0.029010 -0.106025 10.01952 7.49896 6.42213 0.005628 -0.015213 -0.006371 12.14310 7.78842 7.61524 0.009735 0.027032 0.023983 9.12231 9.55100 8.13585 -0.091202 -0.006201 -0.047213 10.53573 9.84735 8.96559 -0.014899 -0.056740 -0.035409 14.54717 11.41203 4.57280 -0.065666 -0.068068 -0.006617 14.00588 11.56902 6.13754 -0.024403 0.036442 0.193772 19.53869 12.77416 8.63276 0.009185 0.015612 0.037266 20.68463 12.38863 7.34616 0.003504 -0.030710 -0.011484 18.75887 12.47229 4.85228 -0.031482 -0.033536 0.041149 16.75054 11.40563 8.67732 0.058279 -0.011378 -0.015550 16.12578 10.83432 7.11258 -0.073544 -0.028594 0.012952 16.32108 12.57719 7.40600 0.005886 0.002280 -0.005269 18.12961 16.49869 7.09581 0.009279 -0.008677 0.024931 18.21173 15.60637 8.63919 0.018310 0.003583 -0.039824 17.18890 15.01164 7.31753 -0.009959 -0.008141 0.003718 19.69751 15.00513 4.63693 -0.018466 -0.058985 0.054550 21.01643 16.00838 7.76748 0.000433 0.140113 0.138826 19.72296 8.31511 5.31805 -0.000517 0.008032 0.115025 20.56158 8.01150 7.60045 -0.019857 -0.002607 -0.019601 16.18150 5.76719 6.20702 0.021079 -0.011063 0.016800 17.18990 7.25244 4.51982 0.032837 -0.035166 0.065674 16.15206 8.27036 8.74842 0.002051 -0.002838 -0.057049 16.77768 5.89543 8.81879 0.014366 0.070694 -0.048219 18.51691 8.65072 10.16355 0.120178 0.324565 0.122495 19.14240 7.10363 10.14803 0.580019 -0.358449 0.153639 19.20364 5.35032 4.47445 0.075526 0.015436 -0.075802 18.74727 4.36316 5.74936 -0.090060 0.215603 -0.207054 ----------------------------------------------------------------------------------- total drift: -0.043794 -0.016042 0.038368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4777616634 eV energy without entropy= -383.5269798457 energy(sigma->0) = -383.49416772 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.503 0.017 2.192 4 0.672 1.495 0.013 2.180 5 0.672 1.505 0.017 2.195 6 0.671 1.503 0.017 2.191 7 0.667 0.959 0.333 1.958 8 0.672 0.960 0.319 1.951 9 0.678 0.965 0.268 1.911 10 0.679 0.988 0.241 1.908 11 0.679 0.981 0.234 1.894 12 0.666 0.960 0.336 1.962 13 0.672 0.957 0.317 1.946 14 0.673 0.965 0.275 1.913 15 0.679 0.985 0.240 1.905 16 0.678 0.970 0.230 1.879 17 1.243 2.951 0.010 4.205 18 1.235 2.971 0.005 4.211 19 1.242 2.952 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.243 2.948 0.010 4.201 22 1.234 2.979 0.005 4.217 23 1.242 2.951 0.010 4.202 24 1.245 2.946 0.011 4.201 25 0.974 2.195 0.006 3.175 26 0.965 2.232 0.014 3.211 27 0.964 2.236 0.014 3.214 28 0.975 2.201 0.006 3.182 29 0.960 2.246 0.014 3.220 30 0.965 2.232 0.014 3.211 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 0.164 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.160 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 0.154 44 0.152 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 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 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 0.164 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.163 0.004 0.000 0.168 70 0.165 0.004 0.000 0.170 71 0.161 0.004 0.000 0.166 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.11 55.79 3.03 91.93 total amount of memory used by VASP MPI-rank0 562998. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7966. 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): 683.871 User time (sec): 613.051 System time (sec): 70.820 Elapsed time (sec): 685.654 Maximum memory used (kb): 1305380. Average memory used (kb): N/A Minor page faults: 367777 Major page faults: 0 Voluntary context switches: 12567