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 11:12:02 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 1.88 2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.558 0.580 0.505- 57 1.10 55 1.10 56 1.10 12 1.87 6 0.603 0.775 0.497- 58 1.10 60 1.10 59 1.10 13 1.88 7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.86 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.441 0.475 0.346- 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 1.73 25 1.76 12 0.614 0.574 0.453- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.643 0.422 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.573 0.365 0.571- 67 1.50 68 1.50 29 1.73 28 1.76 17 0.274 0.521 0.172- 33 0.98 7 1.65 18 0.302 0.512 0.342- 9 1.65 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.262- 41 0.97 8 1.67 21 0.609 0.583 0.343- 54 0.98 12 1.66 22 0.634 0.500 0.475- 14 1.64 12 1.65 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.767 0.470- 62 0.96 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.460 0.558- 48 1.01 49 1.02 11 1.73 27 0.462 0.556 0.349- 50 1.02 51 1.02 10 1.73 28 0.598 0.370 0.465- 14 1.74 15 1.76 16 1.76 29 0.609 0.385 0.658- 70 1.01 69 1.02 16 1.73 30 0.612 0.257 0.338- 71 1.01 72 1.02 15 1.73 31 0.197 0.500 0.373- 1 1.10 32 0.216 0.579 0.337- 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 0.240- 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 0.277- 3 1.10 39 0.151 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 0.562 0.260- 9 1.49 43 0.352 0.599 0.411- 9 1.49 44 0.466 0.424 0.399- 10 1.50 45 0.443 0.455 0.250- 10 1.49 46 0.336 0.374 0.433- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.01 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.569 0.308- 27 1.02 51 0.465 0.579 0.409- 27 1.02 52 0.649 0.640 0.571- 4 1.10 53 0.688 0.621 0.486- 4 1.11 54 0.622 0.624 0.319- 21 0.98 55 0.558 0.572 0.577- 5 1.10 56 0.537 0.540 0.475- 5 1.10 57 0.542 0.628 0.491- 5 1.10 58 0.602 0.826 0.468- 6 1.10 59 0.605 0.781 0.570- 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 0.802 0.514- 24 0.96 63 0.655 0.416 0.351- 14 1.50 64 0.683 0.401 0.503- 14 1.49 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.364 0.298- 15 1.49 67 0.535 0.414 0.579- 16 1.50 68 0.556 0.295 0.584- 16 1.50 69 0.614 0.434 0.674- 29 1.02 70 0.635 0.356 0.672- 29 1.01 71 0.637 0.268 0.294- 30 1.01 72 0.622 0.218 0.378- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.208260290 0.528118640 0.313694510 0.259506300 0.397250350 0.266427820 0.129536560 0.457246120 0.215266980 0.653715710 0.638622350 0.498343720 0.557620780 0.579804310 0.504673840 0.602612840 0.775107040 0.497486180 0.261782310 0.490323360 0.271935780 0.161443120 0.536617190 0.233135910 0.353238620 0.540813490 0.348907670 0.441467360 0.475095230 0.346351270 0.367584900 0.423079230 0.472944970 0.614028500 0.574489960 0.452608920 0.650694830 0.725162350 0.453190190 0.643485270 0.421577110 0.447764970 0.578099160 0.320200180 0.376701860 0.572944800 0.365255290 0.571292060 0.273895050 0.521087830 0.172456290 0.301989610 0.511876390 0.342206260 0.185666430 0.562895290 0.138815650 0.126285310 0.597563190 0.261878850 0.608686430 0.583015250 0.343193300 0.634142510 0.499861600 0.475210820 0.647252800 0.713227520 0.342794600 0.697854160 0.767420320 0.469556970 0.387789830 0.477505550 0.390254640 0.338126550 0.460481310 0.558280510 0.461812000 0.555831340 0.349159130 0.597919020 0.369508590 0.465254490 0.608754040 0.384724740 0.657685660 0.612345980 0.257222620 0.337552760 0.196558910 0.500062140 0.372540450 0.216146740 0.579045400 0.337292330 0.248974790 0.543721660 0.143363460 0.254049290 0.374004920 0.331970630 0.291109700 0.377891050 0.239529700 0.232694340 0.380818500 0.221285850 0.103143100 0.463972320 0.165049100 0.113699810 0.439993890 0.277412570 0.151497970 0.416829910 0.191859780 0.166943140 0.586048110 0.096106330 0.097765740 0.584571510 0.286673360 0.370027430 0.561513790 0.259718480 0.351850490 0.599064530 0.410796810 0.466454360 0.423927610 0.399489140 0.443270700 0.455462230 0.250484860 0.336259090 0.373872090 0.432517480 0.407124060 0.388819090 0.511925900 0.306663740 0.476828480 0.546578450 0.353855980 0.491833120 0.601837710 0.487171950 0.568816240 0.307599280 0.465489690 0.578892730 0.409205190 0.649291310 0.639922020 0.571354380 0.688003750 0.620709970 0.485917130 0.622297510 0.623986520 0.319223840 0.558088850 0.572118870 0.577242190 0.536906940 0.540429950 0.474668990 0.541917380 0.628306700 0.490816710 0.601601840 0.825605550 0.468380390 0.604848240 0.780718860 0.570394700 0.570468600 0.750892380 0.482975440 0.654104120 0.751053010 0.304267210 0.697920930 0.801913770 0.514381650 0.654638560 0.416257080 0.350758400 0.682605400 0.400928720 0.502528010 0.536328100 0.289046770 0.410447370 0.569901760 0.363663130 0.297504920 0.535153670 0.413612630 0.579483510 0.556415770 0.295297990 0.583891970 0.614186680 0.433564710 0.673662390 0.635256830 0.355668790 0.672000620 0.636791620 0.268227570 0.293627190 0.621658100 0.218404620 0.378017590 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) 0.20826029 0.52811864 0.31369451 0.25950630 0.39725035 0.26642782 0.12953656 0.45724612 0.21526698 0.65371571 0.63862235 0.49834372 0.55762078 0.57980431 0.50467384 0.60261284 0.77510704 0.49748618 0.26178231 0.49032336 0.27193578 0.16144312 0.53661719 0.23313591 0.35323862 0.54081349 0.34890767 0.44146736 0.47509523 0.34635127 0.36758490 0.42307923 0.47294497 0.61402850 0.57448996 0.45260892 0.65069483 0.72516235 0.45319019 0.64348527 0.42157711 0.44776497 0.57809916 0.32020018 0.37670186 0.57294480 0.36525529 0.57129206 0.27389505 0.52108783 0.17245629 0.30198961 0.51187639 0.34220626 0.18566643 0.56289529 0.13881565 0.12628531 0.59756319 0.26187885 0.60868643 0.58301525 0.34319330 0.63414251 0.49986160 0.47521082 0.64725280 0.71322752 0.34279460 0.69785416 0.76742032 0.46955697 0.38778983 0.47750555 0.39025464 0.33812655 0.46048131 0.55828051 0.46181200 0.55583134 0.34915913 0.59791902 0.36950859 0.46525449 0.60875404 0.38472474 0.65768566 0.61234598 0.25722262 0.33755276 0.19655891 0.50006214 0.37254045 0.21614674 0.57904540 0.33729233 0.24897479 0.54372166 0.14336346 0.25404929 0.37400492 0.33197063 0.29110970 0.37789105 0.23952970 0.23269434 0.38081850 0.22128585 0.10314310 0.46397232 0.16504910 0.11369981 0.43999389 0.27741257 0.15149797 0.41682991 0.19185978 0.16694314 0.58604811 0.09610633 0.09776574 0.58457151 0.28667336 0.37002743 0.56151379 0.25971848 0.35185049 0.59906453 0.41079681 0.46645436 0.42392761 0.39948914 0.44327070 0.45546223 0.25048486 0.33625909 0.37387209 0.43251748 0.40712406 0.38881909 0.51192590 0.30666374 0.47682848 0.54657845 0.35385598 0.49183312 0.60183771 0.48717195 0.56881624 0.30759928 0.46548969 0.57889273 0.40920519 0.64929131 0.63992202 0.57135438 0.68800375 0.62070997 0.48591713 0.62229751 0.62398652 0.31922384 0.55808885 0.57211887 0.57724219 0.53690694 0.54042995 0.47466899 0.54191738 0.62830670 0.49081671 0.60160184 0.82560555 0.46838039 0.60484824 0.78071886 0.57039470 0.57046860 0.75089238 0.48297544 0.65410412 0.75105301 0.30426721 0.69792093 0.80191377 0.51438165 0.65463856 0.41625708 0.35075840 0.68260540 0.40092872 0.50252801 0.53632810 0.28904677 0.41044737 0.56990176 0.36366313 0.29750492 0.53515367 0.41361263 0.57948351 0.55641577 0.29529799 0.58389197 0.61418668 0.43356471 0.67366239 0.63525683 0.35566879 0.67200062 0.63679162 0.26822757 0.29362719 0.62165810 0.21840462 0.37801759 position of ions in cartesian coordinates (Angst): 6.24780870 10.56237280 4.70541765 7.78518900 7.94500700 3.99641730 3.88609680 9.14492240 3.22900470 19.61147130 12.77244700 7.47515580 16.72862340 11.59608620 7.57010760 18.07838520 15.50214080 7.46229270 7.85346930 9.80646720 4.07903670 4.84329360 10.73234380 3.49703865 10.59715860 10.81626980 5.23361505 13.24402080 9.50190460 5.19526905 11.02754700 8.46158460 7.09417455 18.42085500 11.48979920 6.78913380 19.52084490 14.50324700 6.79785285 19.30455810 8.43154220 6.71647455 17.34297480 6.40400360 5.65052790 17.18834400 7.30510580 8.56938090 8.21685150 10.42175660 2.58684435 9.05968830 10.23752780 5.13309390 5.56999290 11.25790580 2.08223475 3.78855930 11.95126380 3.92818275 18.26059290 11.66030500 5.14789950 19.02427530 9.99723200 7.12816230 19.41758400 14.26455040 5.14191900 20.93562480 15.34840640 7.04335455 11.63369490 9.55011100 5.85381960 10.14379650 9.20962620 8.37420765 13.85436000 11.11662680 5.23738695 17.93757060 7.39017180 6.97881735 18.26262120 7.69449480 9.86528490 18.37037940 5.14445240 5.06329140 5.89676730 10.00124280 5.58810675 6.48440220 11.58090800 5.05938495 7.46924370 10.87443320 2.15045190 7.62147870 7.48009840 4.97955945 8.73329100 7.55782100 3.59294550 6.98083020 7.61637000 3.31928775 3.09429300 9.27944640 2.47573650 3.41099430 8.79987780 4.16118855 4.54493910 8.33659820 2.87789670 5.00829420 11.72096220 1.44159495 2.93297220 11.69143020 4.30010040 11.10082290 11.23027580 3.89577720 10.55551470 11.98129060 6.16195215 13.99363080 8.47855220 5.99233710 13.29812100 9.10924460 3.75727290 10.08777270 7.47744180 6.48776220 12.21372180 7.77638180 7.67888850 9.19991220 9.53656960 8.19867675 10.61567940 9.83666240 9.02756565 14.61515850 11.37632480 4.61398920 13.96469070 11.57785460 6.13807785 19.47873930 12.79844040 8.57031570 20.64011250 12.41419940 7.28875695 18.66892530 12.47973040 4.78835760 16.74266550 11.44237740 8.65863285 16.10720820 10.80859900 7.12003485 16.25752140 12.56613400 7.36225065 18.04805520 16.51211100 7.02570585 18.14544720 15.61437720 8.55592050 17.11405800 15.01784760 7.24463160 19.62312360 15.02106020 4.56400815 20.93762790 16.03827540 7.71572475 19.63915680 8.32514160 5.26137600 20.47816200 8.01857440 7.53792015 16.08984300 5.78093540 6.15671055 17.09705280 7.27326260 4.46257380 16.05461010 8.27225260 8.69225265 16.69247310 5.90595980 8.75837955 18.42560040 8.67129420 10.10493585 19.05770490 7.11337580 10.08000930 19.10374860 5.36455140 4.40440785 18.64974300 4.36809240 5.67026385 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2383 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) : 0.1448606E+04 (-0.4419738E+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 = 14164.16977994 -Hartree energ DENC = -19682.08624183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81291010 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00495186 eigenvalues EBANDS = -1103.13517599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.60627254 eV energy without entropy = 1448.61122440 energy(sigma->0) = 1448.60792316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224449E+04 (-0.1148396E+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 = 14164.16977994 -Hartree energ DENC = -19682.08624183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81291010 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05019866 eigenvalues EBANDS = -2327.63954486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.15705419 eV energy without entropy = 224.10685553 energy(sigma->0) = 224.14032130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5868538E+03 (-0.5836164E+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 = 14164.16977994 -Hartree energ DENC = -19682.08624183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81291010 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03283706 eigenvalues EBANDS = -2914.47594470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.69670725 eV energy without entropy = -362.72954431 energy(sigma->0) = -362.70765294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7075776E+02 (-0.7052868E+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 = 14164.16977994 -Hartree energ DENC = -19682.08624183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81291010 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03878068 eigenvalues EBANDS = -2985.23964880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.45446774 eV energy without entropy = -433.49324842 energy(sigma->0) = -433.46739463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1595234E+01 (-0.1592618E+01) number of electron 183.9999913 magnetization augmentation part 8.2878584 magnetization Broyden mixing: rms(total) = 0.42618E+01 rms(broyden)= 0.42593E+01 rms(prec ) = 0.44219E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -19682.08624183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81291010 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03903916 eigenvalues EBANDS = -2986.83514162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04970206 eV energy without entropy = -435.08874123 energy(sigma->0) = -435.06271512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598563E+02 (-0.1482028E+02) number of electron 183.9999931 magnetization augmentation part 6.3913837 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01 rms(prec ) = 0.21195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20110.87417139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.13327502 PAW double counting = 10122.08964202 -9976.59931077 entropy T*S EENTRO = 0.05492360 eigenvalues EBANDS = -2532.27991298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06406897 eV energy without entropy = -389.11899257 energy(sigma->0) = -389.08237684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3465166E+01 (-0.1359398E+01) number of electron 183.9999932 magnetization augmentation part 6.1008543 magnetization Broyden mixing: rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01 rms(prec ) = 0.10664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 1.2846 1.2846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20253.73133897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33388995 PAW double counting = 15012.00763752 -14867.23712113 entropy T*S EENTRO = 0.03825935 eigenvalues EBANDS = -2393.42171564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59890339 eV energy without entropy = -385.63716273 energy(sigma->0) = -385.61165650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1459747E+01 (-0.2554849E+00) number of electron 183.9999933 magnetization augmentation part 6.1953193 magnetization Broyden mixing: rms(total) = 0.43779E+00 rms(broyden)= 0.43772E+00 rms(prec ) = 0.45695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 2.2444 1.0677 1.0677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20326.87501359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32073580 PAW double counting = 17218.83149220 -17074.27168174 entropy T*S EENTRO = 0.03941227 eigenvalues EBANDS = -2322.59558674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13915627 eV energy without entropy = -384.17856854 energy(sigma->0) = -384.15229369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5632433E+00 (-0.7823456E-01) number of electron 183.9999932 magnetization augmentation part 6.1694670 magnetization Broyden mixing: rms(total) = 0.13089E+00 rms(broyden)= 0.13076E+00 rms(prec ) = 0.15060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 2.2649 1.1616 0.9623 0.9623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20408.32267212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42647665 PAW double counting = 18883.99083571 -18739.73122324 entropy T*S EENTRO = 0.03370922 eigenvalues EBANDS = -2244.38452476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57591301 eV energy without entropy = -383.60962223 energy(sigma->0) = -383.58714942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6305839E-01 (-0.4893666E-01) number of electron 183.9999931 magnetization augmentation part 6.1615715 magnetization Broyden mixing: rms(total) = 0.10803E+00 rms(broyden)= 0.10780E+00 rms(prec ) = 0.12463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1988 2.3057 1.1267 0.9828 0.7894 0.7894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20428.00406960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95201109 PAW double counting = 18962.50392135 -18818.21299314 entropy T*S EENTRO = 0.04931737 eigenvalues EBANDS = -2225.21252723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51285462 eV energy without entropy = -383.56217199 energy(sigma->0) = -383.52929375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3461398E-01 (-0.1884894E-01) number of electron 183.9999933 magnetization augmentation part 6.1574063 magnetization Broyden mixing: rms(total) = 0.76326E-01 rms(broyden)= 0.76115E-01 rms(prec ) = 0.92232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 2.2470 1.3792 1.0131 1.0131 0.6261 0.6261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20436.75120314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17714140 PAW double counting = 18999.51596888 -18855.20865533 entropy T*S EENTRO = 0.05171031 eigenvalues EBANDS = -2216.67468830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47824065 eV energy without entropy = -383.52995096 energy(sigma->0) = -383.49547742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1996603E-01 (-0.2275238E-02) number of electron 183.9999932 magnetization augmentation part 6.1547702 magnetization Broyden mixing: rms(total) = 0.70986E-01 rms(broyden)= 0.70803E-01 rms(prec ) = 0.85383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1242 2.0114 2.0114 1.0731 1.0731 0.6769 0.6769 0.3463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20449.39118016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38364440 PAW double counting = 18986.25805263 -18841.90438609 entropy T*S EENTRO = 0.04968593 eigenvalues EBANDS = -2204.26557688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45827462 eV energy without entropy = -383.50796055 energy(sigma->0) = -383.47483660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1198927E-01 (-0.4365552E-02) number of electron 183.9999931 magnetization augmentation part 6.1550703 magnetization Broyden mixing: rms(total) = 0.63370E-01 rms(broyden)= 0.63149E-01 rms(prec ) = 0.76648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1636 2.3221 2.3221 1.0713 1.0713 0.8906 0.8906 0.3703 0.3703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20461.22032919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57695106 PAW double counting = 18975.65898307 -18831.26915225 entropy T*S EENTRO = 0.05416429 eigenvalues EBANDS = -2192.65838786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44628535 eV energy without entropy = -383.50044964 energy(sigma->0) = -383.46434011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1020740E-01 (-0.2691819E-02) number of electron 183.9999932 magnetization augmentation part 6.1513485 magnetization Broyden mixing: rms(total) = 0.57184E-01 rms(broyden)= 0.56926E-01 rms(prec ) = 0.67750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1388 2.5223 2.5223 1.1237 1.1237 0.9722 0.6661 0.6661 0.3265 0.3265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20477.16310802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84542863 PAW double counting = 18968.20421080 -18823.78041449 entropy T*S EENTRO = 0.05060676 eigenvalues EBANDS = -2177.00428717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43607795 eV energy without entropy = -383.48668471 energy(sigma->0) = -383.45294687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1790368E-02 (-0.4125728E-02) number of electron 183.9999933 magnetization augmentation part 6.1526477 magnetization Broyden mixing: rms(total) = 0.42474E-01 rms(broyden)= 0.42296E-01 rms(prec ) = 0.49582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 2.9493 2.5846 1.0586 1.0586 1.0093 0.8557 0.8557 0.4387 0.3326 0.3326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20485.53942533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95963262 PAW double counting = 18956.49002664 -18812.04904268 entropy T*S EENTRO = 0.04990421 eigenvalues EBANDS = -2168.75686857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43428758 eV energy without entropy = -383.48419179 energy(sigma->0) = -383.45092232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2667682E-02 (-0.8818982E-03) number of electron 183.9999932 magnetization augmentation part 6.1500468 magnetization Broyden mixing: rms(total) = 0.27032E-01 rms(broyden)= 0.26898E-01 rms(prec ) = 0.33123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 3.2997 2.5111 1.1434 1.1434 0.9730 0.9730 0.7834 0.5836 0.5431 0.3350 0.3350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20496.47862988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09807225 PAW double counting = 18936.67936572 -18792.22600966 entropy T*S EENTRO = 0.05141442 eigenvalues EBANDS = -2157.97265364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43695527 eV energy without entropy = -383.48836968 energy(sigma->0) = -383.45409340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6471085E-02 (-0.4655486E-03) number of electron 183.9999932 magnetization augmentation part 6.1488128 magnetization Broyden mixing: rms(total) = 0.12649E-01 rms(broyden)= 0.12599E-01 rms(prec ) = 0.17430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 3.7314 2.4694 1.5084 0.9005 0.9005 1.1475 1.1475 0.8969 0.5240 0.5240 0.3328 0.3328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20503.02314103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15577023 PAW double counting = 18925.39826702 -18780.93922826 entropy T*S EENTRO = 0.04942221 eigenvalues EBANDS = -2151.49600205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44342635 eV energy without entropy = -383.49284856 energy(sigma->0) = -383.45990042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1165303E-01 (-0.4738676E-03) number of electron 183.9999932 magnetization augmentation part 6.1483791 magnetization Broyden mixing: rms(total) = 0.19959E-01 rms(broyden)= 0.19901E-01 rms(prec ) = 0.23138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 4.9273 2.5030 2.3721 1.1506 1.0130 1.0130 0.7979 0.7979 0.7498 0.7498 0.5227 0.3331 0.3331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20510.93852166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20478173 PAW double counting = 18914.12134647 -18769.65901856 entropy T*S EENTRO = 0.04943207 eigenvalues EBANDS = -2143.64458496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45507938 eV energy without entropy = -383.50451145 energy(sigma->0) = -383.47155674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9151019E-02 (-0.2944619E-03) number of electron 183.9999932 magnetization augmentation part 6.1491030 magnetization Broyden mixing: rms(total) = 0.70789E-02 rms(broyden)= 0.70307E-02 rms(prec ) = 0.83760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 5.1455 2.5288 2.4557 1.1814 1.1024 1.1024 0.8270 0.8270 0.8751 0.6883 0.6883 0.5165 0.3330 0.3330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20517.17166495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23102594 PAW double counting = 18905.51837659 -18761.05344287 entropy T*S EENTRO = 0.04981400 eigenvalues EBANDS = -2137.44982465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46423040 eV energy without entropy = -383.51404440 energy(sigma->0) = -383.48083507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6082627E-02 (-0.8591914E-04) number of electron 183.9999932 magnetization augmentation part 6.1492123 magnetization Broyden mixing: rms(total) = 0.53336E-02 rms(broyden)= 0.53242E-02 rms(prec ) = 0.64854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 5.7063 2.5729 2.5729 1.3196 1.3196 1.0789 0.9127 0.9127 0.7884 0.7884 0.6793 0.6793 0.5104 0.3331 0.3331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20518.46906684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23010155 PAW double counting = 18909.44786171 -18764.98378311 entropy T*S EENTRO = 0.04952005 eigenvalues EBANDS = -2136.15643192 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47031303 eV energy without entropy = -383.51983308 energy(sigma->0) = -383.48681971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6121450E-02 (-0.3792162E-04) number of electron 183.9999932 magnetization augmentation part 6.1487672 magnetization Broyden mixing: rms(total) = 0.40708E-02 rms(broyden)= 0.40509E-02 rms(prec ) = 0.48765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 6.4712 3.0438 2.4099 1.9104 1.1894 1.1894 0.8263 0.8263 0.9199 0.9199 0.7142 0.7142 0.6876 0.5110 0.3331 0.3331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20519.82783190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22875536 PAW double counting = 18915.73664088 -18771.27317343 entropy T*S EENTRO = 0.04992486 eigenvalues EBANDS = -2134.80223578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47643448 eV energy without entropy = -383.52635933 energy(sigma->0) = -383.49307610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4739199E-02 (-0.2241496E-04) number of electron 183.9999932 magnetization augmentation part 6.1486589 magnetization Broyden mixing: rms(total) = 0.23455E-02 rms(broyden)= 0.23431E-02 rms(prec ) = 0.28185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 6.8815 3.2414 2.3537 2.0303 1.0593 1.0593 1.0927 1.0549 1.0549 0.8361 0.8361 0.7404 0.7404 0.7400 0.5098 0.3331 0.3331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20520.62560575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22034254 PAW double counting = 18919.06834925 -18774.60430450 entropy T*S EENTRO = 0.04975559 eigenvalues EBANDS = -2134.00119634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48117367 eV energy without entropy = -383.53092926 energy(sigma->0) = -383.49775887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2797402E-02 (-0.1429092E-04) number of electron 183.9999932 magnetization augmentation part 6.1488701 magnetization Broyden mixing: rms(total) = 0.25430E-02 rms(broyden)= 0.25374E-02 rms(prec ) = 0.29557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5556 7.5402 3.8666 2.4783 2.4783 1.5575 1.1495 1.1495 0.9713 0.9713 0.8591 0.8591 0.8130 0.8130 0.6603 0.6603 0.5078 0.3331 0.3331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20520.92673714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21532383 PAW double counting = 18919.99165940 -18775.52699953 entropy T*S EENTRO = 0.04985794 eigenvalues EBANDS = -2133.69856111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48397108 eV energy without entropy = -383.53382901 energy(sigma->0) = -383.50059039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2431686E-02 (-0.1399764E-04) number of electron 183.9999932 magnetization augmentation part 6.1487868 magnetization Broyden mixing: rms(total) = 0.14674E-02 rms(broyden)= 0.14661E-02 rms(prec ) = 0.16711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 7.7523 4.0806 2.4989 2.4989 1.4565 1.3528 0.9523 0.9523 1.0334 1.0334 0.9365 0.8117 0.8117 0.6760 0.6760 0.6888 0.3331 0.3331 0.5082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20521.16117124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21103072 PAW double counting = 18921.29157890 -18776.82686591 entropy T*S EENTRO = 0.04978674 eigenvalues EBANDS = -2133.46224751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48640276 eV energy without entropy = -383.53618951 energy(sigma->0) = -383.50299834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4072465E-03 (-0.1731129E-05) number of electron 183.9999932 magnetization augmentation part 6.1487076 magnetization Broyden mixing: rms(total) = 0.89735E-03 rms(broyden)= 0.89325E-03 rms(prec ) = 0.10224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5684 7.9650 4.3611 2.5628 2.5628 1.5490 1.1701 1.1701 1.1377 1.1377 0.8412 0.8412 1.0188 0.8483 0.8483 0.8223 0.6782 0.6782 0.5082 0.3331 0.3331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20521.22351514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21098038 PAW double counting = 18921.25596212 -18776.79144764 entropy T*S EENTRO = 0.04971844 eigenvalues EBANDS = -2133.39999371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48681001 eV energy without entropy = -383.53652845 energy(sigma->0) = -383.50338282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5107810E-03 (-0.2161752E-05) number of electron 183.9999932 magnetization augmentation part 6.1485963 magnetization Broyden mixing: rms(total) = 0.64202E-03 rms(broyden)= 0.64090E-03 rms(prec ) = 0.74821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5856 8.0956 4.6786 2.5833 2.5833 1.5747 1.5747 1.2304 1.2304 1.0485 1.0485 1.0130 0.8453 0.8453 0.8395 0.8395 0.7372 0.6778 0.6778 0.3331 0.3331 0.5082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20521.27173376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21089966 PAW double counting = 18920.74483490 -18776.28050426 entropy T*S EENTRO = 0.04972429 eigenvalues EBANDS = -2133.35202715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48732079 eV energy without entropy = -383.53704508 energy(sigma->0) = -383.50389555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2507744E-03 (-0.6283451E-06) number of electron 183.9999932 magnetization augmentation part 6.1486109 magnetization Broyden mixing: rms(total) = 0.37607E-03 rms(broyden)= 0.37494E-03 rms(prec ) = 0.44089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6406 8.3858 5.2190 2.6582 2.6582 1.9713 1.9713 1.1759 1.1759 1.1703 1.0908 1.0908 0.8518 0.8518 0.8348 0.8348 0.8576 0.7663 0.6771 0.6771 0.3331 0.3331 0.5082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20521.29191993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21050752 PAW double counting = 18920.39344618 -18775.92908584 entropy T*S EENTRO = 0.04976089 eigenvalues EBANDS = -2133.33176592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48757156 eV energy without entropy = -383.53733245 energy(sigma->0) = -383.50415853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1816202E-03 (-0.6245563E-06) number of electron 183.9999932 magnetization augmentation part 6.1486338 magnetization Broyden mixing: rms(total) = 0.28834E-03 rms(broyden)= 0.28819E-03 rms(prec ) = 0.33014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6372 8.4528 5.4864 2.8864 2.6099 1.8461 1.8461 1.2965 1.2965 1.2079 0.3331 0.3331 0.8494 0.8494 1.0624 1.0624 0.8747 0.8747 0.9318 0.9318 0.5082 0.6777 0.6777 0.7599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20521.30430822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21010047 PAW double counting = 18920.07463453 -18775.61024328 entropy T*S EENTRO = 0.04975724 eigenvalues EBANDS = -2133.31917947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48775318 eV energy without entropy = -383.53751042 energy(sigma->0) = -383.50433893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6569937E-04 (-0.2500059E-06) number of electron 183.9999932 magnetization augmentation part 6.1486377 magnetization Broyden mixing: rms(total) = 0.22041E-03 rms(broyden)= 0.22030E-03 rms(prec ) = 0.25582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6512 8.5234 5.6761 2.8971 2.5701 1.9283 1.6764 1.6764 1.3800 1.3800 1.2128 1.1008 1.1008 0.3331 0.3331 0.8519 0.8519 0.8496 0.8496 0.9678 0.5082 0.6769 0.6769 0.8142 0.7921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20521.31211424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21017133 PAW double counting = 18920.07427070 -18775.60987222 entropy T*S EENTRO = 0.04974794 eigenvalues EBANDS = -2133.31150793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48781888 eV energy without entropy = -383.53756682 energy(sigma->0) = -383.50440153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5467839E-04 (-0.1758772E-06) number of electron 183.9999932 magnetization augmentation part 6.1486441 magnetization Broyden mixing: rms(total) = 0.16519E-03 rms(broyden)= 0.16489E-03 rms(prec ) = 0.18610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6974 8.6412 6.1554 3.5567 2.4875 2.4875 1.7604 1.7604 1.2947 1.2947 1.2235 1.2235 0.3331 0.3331 0.8472 0.8472 1.0348 1.0348 0.8475 0.8475 0.5082 0.6776 0.6776 0.8994 0.8994 0.7630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20521.32158345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21018861 PAW double counting = 18920.21248676 -18775.74811415 entropy T*S EENTRO = 0.04974417 eigenvalues EBANDS = -2133.30208103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48787356 eV energy without entropy = -383.53761773 energy(sigma->0) = -383.50445495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3651037E-04 (-0.1597953E-06) number of electron 183.9999932 magnetization augmentation part 6.1486504 magnetization Broyden mixing: rms(total) = 0.14683E-03 rms(broyden)= 0.14658E-03 rms(prec ) = 0.15832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6696 8.6280 6.2376 3.6606 2.5123 2.5123 1.7120 1.7120 1.3660 1.3660 1.1283 1.1283 1.0718 1.0718 1.0876 0.8459 0.8459 0.3331 0.3331 0.8349 0.8349 0.5082 0.8011 0.8011 0.6767 0.6767 0.7245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20521.33361656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21028770 PAW double counting = 18920.08887119 -18775.62447285 entropy T*S EENTRO = 0.04974869 eigenvalues EBANDS = -2133.29021378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48791007 eV energy without entropy = -383.53765877 energy(sigma->0) = -383.50449297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5291000E-05 (-0.4638389E-07) number of electron 183.9999932 magnetization augmentation part 6.1486504 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.16977994 -Hartree energ DENC = -20521.33535633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21028805 PAW double counting = 18920.03391057 -18775.56950650 entropy T*S EENTRO = 0.04975223 eigenvalues EBANDS = -2133.28848892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48791536 eV energy without entropy = -383.53766759 energy(sigma->0) = -383.50449944 -------------------------------------------------------------------------------------------------------- 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 -57.5811 2 -57.4275 3 -57.9760 4 -57.6569 5 -57.5410 6 -58.0347 7 -93.0746 8 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-.184E+01 0.538E+01 -.411E+01 0.792E-04 -.205E-03 0.188E-03 ----------------------------------------------------------------------------------------------- 0.381E+02 -.590E+02 -.342E+02 0.298E-12 -.441E-12 -.483E-12 -.381E+02 0.589E+02 0.342E+02 -.122E-02 -.816E-03 0.239E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24781 10.56237 4.70542 -0.039814 -0.000846 -0.010961 7.78519 7.94501 3.99642 -0.007425 -0.042932 -0.027517 3.88610 9.14492 3.22900 -0.019498 0.002762 -0.005943 19.61147 12.77245 7.47516 0.024513 0.015777 0.015644 16.72862 11.59609 7.57011 0.069847 -0.057957 -0.007512 18.07839 15.50214 7.46229 0.012275 -0.014139 -0.008260 7.85347 9.80647 4.07904 0.129992 0.063209 0.055487 4.84329 10.73234 3.49704 -0.006035 0.011711 0.012751 10.59716 10.81627 5.23362 0.075275 -0.025476 -0.035095 13.24402 9.50190 5.19527 0.040513 -0.054059 0.051819 11.02755 8.46158 7.09417 0.006362 0.003642 -0.006774 18.42086 11.48980 6.78913 -0.102679 0.065958 -0.084619 19.52084 14.50325 6.79785 -0.053560 -0.041135 -0.009163 19.30456 8.43154 6.71647 0.007777 -0.076237 -0.055042 17.34297 6.40400 5.65053 0.028622 0.134344 -0.071215 17.18834 7.30511 8.56938 0.142437 -0.024637 0.187852 8.21685 10.42176 2.58684 0.114436 -0.050638 0.111897 9.05969 10.23753 5.13309 -0.218229 -0.080792 -0.088559 5.56999 11.25791 2.08223 0.007062 -0.007475 0.027720 3.78856 11.95126 3.92818 0.021544 -0.009275 -0.024958 18.26059 11.66031 5.14790 0.118666 0.132062 -0.027079 19.02428 9.99723 7.12816 0.004765 -0.050935 0.027744 19.41758 14.26455 5.14192 0.014873 0.166429 -0.095145 20.93562 15.34841 7.04335 0.011346 -0.190574 -0.202417 11.63369 9.55011 5.85382 -0.053948 0.001443 -0.013490 10.14380 9.20963 8.37421 0.209667 0.064771 0.107338 13.85436 11.11663 5.23739 0.048149 0.006645 0.057519 17.93757 7.39017 6.97882 -0.032456 -0.001495 0.016631 18.26262 7.69449 9.86528 -0.500053 0.281692 -0.192977 18.37038 5.14445 5.06329 -0.157384 -0.272762 0.419521 5.89677 10.00124 5.58811 0.002894 -0.013166 0.007572 6.48440 11.58091 5.05938 0.018343 0.021402 -0.001083 7.46924 10.87443 2.15045 -0.111721 0.045433 -0.079162 7.62148 7.48010 4.97956 0.003782 0.014585 0.013406 8.73329 7.55782 3.59295 -0.001927 -0.012618 0.007929 6.98083 7.61637 3.31929 0.013622 -0.009138 0.016612 3.09429 9.27945 2.47574 -0.000807 -0.001730 0.002586 3.41099 8.79988 4.16119 0.000465 0.000528 -0.004199 4.54494 8.33660 2.87790 0.010040 0.008826 0.000405 5.00829 11.72096 1.44159 -0.012539 0.019188 -0.026472 2.93297 11.69143 4.30010 -0.041476 0.000781 0.014975 11.10082 11.23028 3.89578 -0.008412 0.005368 -0.015189 10.55551 11.98129 6.16195 0.001229 0.021828 0.024407 13.99363 8.47855 5.99234 0.007941 0.006191 -0.000251 13.29812 9.10924 3.75727 -0.030656 -0.011065 -0.047840 10.08777 7.47744 6.48776 -0.015005 -0.020474 -0.010277 12.21372 7.77638 7.67889 0.001045 0.009087 0.006077 9.19991 9.53657 8.19868 -0.158727 0.034329 -0.035001 10.61568 9.83666 9.02757 -0.043036 -0.093936 -0.086325 14.61516 11.37632 4.61399 0.042257 0.033387 -0.059825 13.96469 11.57785 6.13808 0.020893 0.028411 0.014488 19.47874 12.79844 8.57032 0.052113 0.026584 0.016889 20.64011 12.41420 7.28876 -0.026838 -0.009953 0.012263 18.66893 12.47973 4.78836 -0.074518 -0.129502 0.090347 16.74267 11.44238 8.65863 0.016756 -0.009925 0.008388 16.10721 10.80860 7.12003 -0.100737 -0.010326 0.033131 16.25752 12.56613 7.36225 -0.050067 0.064294 -0.003817 18.04806 16.51211 7.02571 0.007283 0.004677 -0.019805 18.14545 15.61438 8.55592 0.008369 -0.000733 0.014012 17.11406 15.01785 7.24463 0.031574 -0.012293 -0.017594 19.62312 15.02106 4.56401 -0.032648 -0.132545 0.104052 20.93763 16.03828 7.71572 0.003016 0.217166 0.204391 19.63916 8.32514 5.26138 0.015997 0.002825 0.025320 20.47816 8.01857 7.53792 0.000090 -0.025838 -0.006734 16.08984 5.78094 6.15671 -0.032171 -0.035715 0.005182 17.09705 7.27326 4.46257 -0.004048 -0.026477 0.029811 16.05461 8.27225 8.69225 0.040342 -0.014619 -0.042989 16.69247 5.90596 8.75838 0.034998 0.063986 -0.038958 18.42560 8.67129 10.10494 0.047631 -0.144807 0.008192 19.05770 7.11338 10.08001 0.322648 -0.145800 0.090762 19.10375 5.36455 4.40441 0.226154 0.071617 -0.211310 18.64974 4.36809 5.67026 -0.081193 0.211083 -0.169563 ----------------------------------------------------------------------------------- total drift: 0.008350 -0.064574 0.006089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4879153641 eV energy without entropy= -383.5376675896 energy(sigma->0) = -383.50449944 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.673 1.508 0.017 2.198 6 0.671 1.503 0.017 2.191 7 0.667 0.958 0.332 1.957 8 0.673 0.959 0.318 1.949 9 0.678 0.963 0.269 1.910 10 0.680 0.987 0.239 1.906 11 0.679 0.981 0.235 1.895 12 0.666 0.962 0.336 1.964 13 0.672 0.958 0.318 1.947 14 0.673 0.964 0.274 1.912 15 0.678 0.980 0.235 1.894 16 0.679 0.975 0.234 1.887 17 1.243 2.951 0.010 4.205 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.946 0.010 4.200 22 1.234 2.979 0.005 4.218 23 1.242 2.949 0.010 4.201 24 1.245 2.948 0.011 4.203 25 0.974 2.195 0.006 3.175 26 0.964 2.233 0.014 3.211 27 0.967 2.232 0.014 3.213 28 0.974 2.193 0.006 3.173 29 0.960 2.244 0.014 3.217 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 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 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.157 0.006 0.000 0.163 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.163 0.004 0.000 0.168 71 0.163 0.004 0.000 0.167 72 0.159 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 688.703 User time (sec): 612.519 System time (sec): 76.183 Elapsed time (sec): 689.312 Maximum memory used (kb): 1307804. Average memory used (kb): N/A Minor page faults: 374637 Major page faults: 0 Voluntary context switches: 12208