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 04:50:54 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.501- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 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 1.75 16 0.573 0.366 0.572- 67 1.49 68 1.50 29 1.70 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.610 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73 27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.608 0.384 0.658- 69 1.03 70 1.03 16 1.70 30 0.613 0.257 0.339- 72 1.01 71 1.01 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.50 45 0.444 0.458 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.570 0.309- 27 1.02 51 0.469 0.578 0.414- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.573- 5 1.10 56 0.535 0.543 0.469- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.584- 16 1.50 69 0.615 0.433 0.674- 29 1.03 70 0.636 0.355 0.672- 29 1.03 71 0.638 0.268 0.295- 30 1.01 72 0.623 0.219 0.380- 30 1.01 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) 0.207777320 0.528225330 0.314031940 0.259632590 0.397966870 0.265400370 0.129471290 0.457037690 0.215299100 0.652639030 0.637760030 0.498555440 0.556261670 0.579961620 0.500678210 0.602558490 0.774751200 0.498409440 0.261609700 0.491116750 0.272168610 0.161081310 0.536691040 0.233070030 0.353103720 0.540525710 0.348485800 0.442122520 0.475817460 0.348550890 0.367464920 0.423262280 0.472819720 0.613205590 0.573855310 0.451003410 0.650215820 0.724344330 0.453693140 0.643348380 0.421230380 0.447310970 0.578388190 0.319837210 0.376847830 0.573335500 0.365648740 0.571893440 0.274154710 0.523878460 0.174150850 0.301717080 0.511535470 0.343071250 0.185550460 0.562559280 0.138788670 0.125779700 0.597801520 0.260276390 0.610371230 0.582215220 0.341273540 0.632946600 0.499193990 0.474968980 0.646161180 0.713405220 0.343157580 0.697763640 0.765751700 0.469399060 0.387837910 0.477547980 0.390057330 0.338292500 0.461071070 0.558269550 0.463723840 0.555777830 0.354188630 0.597971480 0.368941190 0.465147870 0.608172930 0.384312420 0.657965230 0.613377850 0.256863490 0.339164050 0.196118270 0.499656630 0.372516330 0.215616140 0.579086810 0.338082770 0.248718340 0.544460360 0.143579910 0.254449830 0.374907410 0.331175780 0.291339770 0.378941840 0.238607660 0.232853930 0.381004080 0.220602170 0.102958720 0.463310000 0.165228120 0.113892360 0.439370230 0.277489000 0.151821890 0.417149480 0.191722320 0.166999940 0.585684620 0.095688150 0.097357170 0.585388380 0.286127730 0.369561890 0.560558630 0.258662200 0.351963190 0.599319090 0.409556310 0.466287160 0.423619430 0.401408440 0.444272400 0.458228950 0.251926990 0.336028470 0.374167790 0.432422580 0.406956600 0.389037200 0.511945190 0.306675320 0.477556050 0.547102240 0.354251710 0.491577540 0.602069190 0.487110590 0.570344120 0.309016120 0.469307250 0.577933760 0.414250010 0.648416740 0.639159910 0.571608880 0.686724740 0.619076790 0.486086150 0.622948220 0.624315150 0.319161200 0.556279010 0.570275860 0.572889690 0.534611040 0.542529690 0.468867920 0.541612070 0.629656830 0.489237050 0.601774500 0.825179620 0.469016110 0.604608040 0.780301600 0.571364160 0.570470080 0.750609170 0.483310150 0.653889180 0.750892850 0.305173850 0.698070100 0.800797400 0.514084870 0.654806590 0.416134550 0.350398180 0.682525920 0.400834250 0.501991960 0.536605490 0.287908450 0.409623780 0.570205160 0.362684250 0.297189090 0.535976890 0.414886520 0.578225910 0.556152380 0.295995030 0.583520090 0.615044300 0.433271150 0.673635310 0.635719490 0.355188160 0.671971630 0.637869700 0.268136730 0.294982210 0.622790190 0.219279740 0.380193390 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) 0.20777732 0.52822533 0.31403194 0.25963259 0.39796687 0.26540037 0.12947129 0.45703769 0.21529910 0.65263903 0.63776003 0.49855544 0.55626167 0.57996162 0.50067821 0.60255849 0.77475120 0.49840944 0.26160970 0.49111675 0.27216861 0.16108131 0.53669104 0.23307003 0.35310372 0.54052571 0.34848580 0.44212252 0.47581746 0.34855089 0.36746492 0.42326228 0.47281972 0.61320559 0.57385531 0.45100341 0.65021582 0.72434433 0.45369314 0.64334838 0.42123038 0.44731097 0.57838819 0.31983721 0.37684783 0.57333550 0.36564874 0.57189344 0.27415471 0.52387846 0.17415085 0.30171708 0.51153547 0.34307125 0.18555046 0.56255928 0.13878867 0.12577970 0.59780152 0.26027639 0.61037123 0.58221522 0.34127354 0.63294660 0.49919399 0.47496898 0.64616118 0.71340522 0.34315758 0.69776364 0.76575170 0.46939906 0.38783791 0.47754798 0.39005733 0.33829250 0.46107107 0.55826955 0.46372384 0.55577783 0.35418863 0.59797148 0.36894119 0.46514787 0.60817293 0.38431242 0.65796523 0.61337785 0.25686349 0.33916405 0.19611827 0.49965663 0.37251633 0.21561614 0.57908681 0.33808277 0.24871834 0.54446036 0.14357991 0.25444983 0.37490741 0.33117578 0.29133977 0.37894184 0.23860766 0.23285393 0.38100408 0.22060217 0.10295872 0.46331000 0.16522812 0.11389236 0.43937023 0.27748900 0.15182189 0.41714948 0.19172232 0.16699994 0.58568462 0.09568815 0.09735717 0.58538838 0.28612773 0.36956189 0.56055863 0.25866220 0.35196319 0.59931909 0.40955631 0.46628716 0.42361943 0.40140844 0.44427240 0.45822895 0.25192699 0.33602847 0.37416779 0.43242258 0.40695660 0.38903720 0.51194519 0.30667532 0.47755605 0.54710224 0.35425171 0.49157754 0.60206919 0.48711059 0.57034412 0.30901612 0.46930725 0.57793376 0.41425001 0.64841674 0.63915991 0.57160888 0.68672474 0.61907679 0.48608615 0.62294822 0.62431515 0.31916120 0.55627901 0.57027586 0.57288969 0.53461104 0.54252969 0.46886792 0.54161207 0.62965683 0.48923705 0.60177450 0.82517962 0.46901611 0.60460804 0.78030160 0.57136416 0.57047008 0.75060917 0.48331015 0.65388918 0.75089285 0.30517385 0.69807010 0.80079740 0.51408487 0.65480659 0.41613455 0.35039818 0.68252592 0.40083425 0.50199196 0.53660549 0.28790845 0.40962378 0.57020516 0.36268425 0.29718909 0.53597689 0.41488652 0.57822591 0.55615238 0.29599503 0.58352009 0.61504430 0.43327115 0.67363531 0.63571949 0.35518816 0.67197163 0.63786970 0.26813673 0.29498221 0.62279019 0.21927974 0.38019339 position of ions in cartesian coordinates (Angst): 6.23331960 10.56450660 4.71047910 7.78897770 7.95933740 3.98100555 3.88413870 9.14075380 3.22948650 19.57917090 12.75520060 7.47833160 16.68785010 11.59923240 7.51017315 18.07675470 15.49502400 7.47614160 7.84829100 9.82233500 4.08252915 4.83243930 10.73382080 3.49605045 10.59311160 10.81051420 5.22728700 13.26367560 9.51634920 5.22826335 11.02394760 8.46524560 7.09229580 18.39616770 11.47710620 6.76505115 19.50647460 14.48688660 6.80539710 19.30045140 8.42460760 6.70966455 17.35164570 6.39674420 5.65271745 17.20006500 7.31297480 8.57840160 8.22464130 10.47756920 2.61226275 9.05151240 10.23070940 5.14606875 5.56651380 11.25118560 2.08183005 3.77339100 11.95603040 3.90414585 18.31113690 11.64430440 5.11910310 18.98839800 9.98387980 7.12453470 19.38483540 14.26810440 5.14736370 20.93290920 15.31503400 7.04098590 11.63513730 9.55095960 5.85085995 10.14877500 9.22142140 8.37404325 13.91171520 11.11555660 5.31282945 17.93914440 7.37882380 6.97721805 18.24518790 7.68624840 9.86947845 18.40133550 5.13726980 5.08746075 5.88354810 9.99313260 5.58774495 6.46848420 11.58173620 5.07124155 7.46155020 10.88920720 2.15369865 7.63349490 7.49814820 4.96763670 8.74019310 7.57883680 3.57911490 6.98561790 7.62008160 3.30903255 3.08876160 9.26620000 2.47842180 3.41677080 8.78740460 4.16233500 4.55465670 8.34298960 2.87583480 5.00999820 11.71369240 1.43532225 2.92071510 11.70776760 4.29191595 11.08685670 11.21117260 3.87993300 10.55889570 11.98638180 6.14334465 13.98861480 8.47238860 6.02112660 13.32817200 9.16457900 3.77890485 10.08085410 7.48335580 6.48633870 12.20869800 7.78074400 7.67917785 9.20025960 9.55112100 8.20653360 10.62755130 9.83155080 9.03103785 14.61331770 11.40688240 4.63524180 14.07921750 11.55867520 6.21375015 19.45250220 12.78319820 8.57413320 20.60174220 12.38153580 7.29129225 18.68844660 12.48630300 4.78741800 16.68837030 11.40551720 8.59334535 16.03833120 10.85059380 7.03301880 16.24836210 12.59313660 7.33855575 18.05323500 16.50359240 7.03524165 18.13824120 15.60603200 8.57046240 17.11410240 15.01218340 7.24965225 19.61667540 15.01785700 4.57760775 20.94210300 16.01594800 7.71127305 19.64419770 8.32269100 5.25597270 20.47577760 8.01668500 7.52987940 16.09816470 5.75816900 6.14435670 17.10615480 7.25368500 4.45783635 16.07930670 8.29773040 8.67338865 16.68457140 5.91990060 8.75280135 18.45132900 8.66542300 10.10452965 19.07158470 7.10376320 10.07957445 19.13609100 5.36273460 4.42473315 18.68370570 4.38559480 5.70290085 -------------------------------------------------------------------------------------------------------- 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 2386 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448481E+04 (-0.4419427E+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 = 14191.54088405 -Hartree energ DENC = -19710.13659895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82928790 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00021920 eigenvalues EBANDS = -1102.60269490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.48104949 eV energy without entropy = 1448.48083030 energy(sigma->0) = 1448.48097643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223878E+04 (-0.1147982E+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 = 14191.54088405 -Hartree energ DENC = -19710.13659895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82928790 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03328949 eigenvalues EBANDS = -2326.51388915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.60292552 eV energy without entropy = 224.56963604 energy(sigma->0) = 224.59182903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5870516E+03 (-0.5834011E+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 = 14191.54088405 -Hartree energ DENC = -19710.13659895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82928790 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02652368 eigenvalues EBANDS = -2913.55871766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.44866879 eV energy without entropy = -362.47519247 energy(sigma->0) = -362.45751002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7089756E+02 (-0.7066744E+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 = 14191.54088405 -Hartree energ DENC = -19710.13659895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82928790 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03900916 eigenvalues EBANDS = -2984.46876779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.34623344 eV energy without entropy = -433.38524259 energy(sigma->0) = -433.35923649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591453E+01 (-0.1588764E+01) number of electron 184.0000025 magnetization augmentation part 8.2823658 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42577E+01 rms(prec ) = 0.44202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -19710.13659895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82928790 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03925986 eigenvalues EBANDS = -2986.06047178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93768672 eV energy without entropy = -434.97694658 energy(sigma->0) = -434.95077334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4590040E+02 (-0.1478917E+02) number of electron 184.0000025 magnetization augmentation part 6.3899175 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20138.66585021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11582338 PAW double counting = 10124.71832000 -9979.22498732 entropy T*S EENTRO = 0.04740379 eigenvalues EBANDS = -2531.81058672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03728742 eV energy without entropy = -389.08469121 energy(sigma->0) = -389.05308868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3447164E+01 (-0.1362827E+01) number of electron 184.0000024 magnetization augmentation part 6.0973293 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20281.67498963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32266111 PAW double counting = 15022.52085629 -14877.74840826 entropy T*S EENTRO = 0.02657290 eigenvalues EBANDS = -2392.81940578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59012372 eV energy without entropy = -385.61669662 energy(sigma->0) = -385.59898135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1469920E+01 (-0.2098066E+00) number of electron 184.0000024 magnetization augmentation part 6.1944152 magnetization Broyden mixing: rms(total) = 0.43176E+00 rms(broyden)= 0.43168E+00 rms(prec ) = 0.45115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.2781 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20354.71583582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28941290 PAW double counting = 17241.44797879 -17096.88358384 entropy T*S EENTRO = 0.03862878 eigenvalues EBANDS = -2322.07939458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12020413 eV energy without entropy = -384.15883290 energy(sigma->0) = -384.13308038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5425970E+00 (-0.1583461E+00) number of electron 184.0000023 magnetization augmentation part 6.1652456 magnetization Broyden mixing: rms(total) = 0.13728E+00 rms(broyden)= 0.13712E+00 rms(prec ) = 0.15612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 2.2853 1.1014 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20437.91715587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50107794 PAW double counting = 18936.60670284 -18792.35252711 entropy T*S EENTRO = 0.02562291 eigenvalues EBANDS = -2242.22391747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57760710 eV energy without entropy = -383.60323001 energy(sigma->0) = -383.58614807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5937123E-01 (-0.4040261E-01) number of electron 184.0000023 magnetization augmentation part 6.1578218 magnetization Broyden mixing: rms(total) = 0.10161E+00 rms(broyden)= 0.10143E+00 rms(prec ) = 0.11837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 2.3095 1.1070 1.0137 0.7760 0.7760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20453.95653057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.89644156 PAW double counting = 18985.77671255 -18841.48943737 entropy T*S EENTRO = 0.02984770 eigenvalues EBANDS = -2226.55785940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51823587 eV energy without entropy = -383.54808357 energy(sigma->0) = -383.52818510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3397936E-01 (-0.1536316E-01) number of electron 184.0000023 magnetization augmentation part 6.1535831 magnetization Broyden mixing: rms(total) = 0.87421E-01 rms(broyden)= 0.87276E-01 rms(prec ) = 0.10464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1944 2.2483 1.3437 1.1141 1.1141 0.9133 0.4329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20463.50153385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11737158 PAW double counting = 19014.47348988 -18870.16224365 entropy T*S EENTRO = 0.03943268 eigenvalues EBANDS = -2217.23336280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48425651 eV energy without entropy = -383.52368920 energy(sigma->0) = -383.49740074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1624232E-01 (-0.2105012E-01) number of electron 184.0000023 magnetization augmentation part 6.1563051 magnetization Broyden mixing: rms(total) = 0.87824E-01 rms(broyden)= 0.87595E-01 rms(prec ) = 0.10073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 1.9868 1.9868 1.0636 1.0636 0.7586 0.7586 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20479.34430472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36215834 PAW double counting = 18998.84992358 -18854.47955687 entropy T*S EENTRO = 0.04040536 eigenvalues EBANDS = -2201.67922953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46801419 eV energy without entropy = -383.50841954 energy(sigma->0) = -383.48148264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1530049E-01 (-0.1684468E-01) number of electron 184.0000022 magnetization augmentation part 6.1518585 magnetization Broyden mixing: rms(total) = 0.69959E-01 rms(broyden)= 0.69692E-01 rms(prec ) = 0.82654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 2.1421 2.1421 1.0782 1.0782 0.8173 0.8173 0.4317 0.4317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20488.77200697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53151622 PAW double counting = 18987.94264344 -18843.55062528 entropy T*S EENTRO = 0.04237973 eigenvalues EBANDS = -2192.42921049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45271370 eV energy without entropy = -383.49509343 energy(sigma->0) = -383.46684028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1374715E-01 (-0.6181162E-02) number of electron 184.0000023 magnetization augmentation part 6.1504092 magnetization Broyden mixing: rms(total) = 0.41237E-01 rms(broyden)= 0.41113E-01 rms(prec ) = 0.51635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 2.5780 2.5780 1.0891 1.0891 0.9561 0.9561 0.8066 0.4199 0.4199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20500.13486862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71865012 PAW double counting = 18982.11857177 -18837.70254307 entropy T*S EENTRO = 0.04037405 eigenvalues EBANDS = -2181.26174046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43896655 eV energy without entropy = -383.47934060 energy(sigma->0) = -383.45242457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2212187E-02 (-0.1571562E-02) number of electron 184.0000023 magnetization augmentation part 6.1480234 magnetization Broyden mixing: rms(total) = 0.35921E-01 rms(broyden)= 0.35769E-01 rms(prec ) = 0.42967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 2.9033 2.6154 0.9317 0.9317 1.1196 1.1196 1.0234 0.4725 0.4725 0.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20517.77244188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97060056 PAW double counting = 18961.05694490 -18816.60576734 entropy T*S EENTRO = 0.03892116 eigenvalues EBANDS = -2163.90760142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43675436 eV energy without entropy = -383.47567553 energy(sigma->0) = -383.44972809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2995707E-02 (-0.1500778E-02) number of electron 184.0000023 magnetization augmentation part 6.1478790 magnetization Broyden mixing: rms(total) = 0.22546E-01 rms(broyden)= 0.22494E-01 rms(prec ) = 0.27807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2011 3.2980 2.5236 0.9713 0.9713 1.1185 1.1185 1.0643 0.6004 0.6004 0.4939 0.4522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20524.72613869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04954188 PAW double counting = 18948.52632077 -18804.06730625 entropy T*S EENTRO = 0.03923285 eigenvalues EBANDS = -2157.04399027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43975007 eV energy without entropy = -383.47898292 energy(sigma->0) = -383.45282769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6880530E-02 (-0.2677003E-03) number of electron 184.0000023 magnetization augmentation part 6.1464640 magnetization Broyden mixing: rms(total) = 0.15681E-01 rms(broyden)= 0.15664E-01 rms(prec ) = 0.20002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 3.7910 2.4629 1.4119 1.0417 1.0417 1.1590 1.1590 0.8614 0.8614 0.4909 0.4909 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20531.58795476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11131556 PAW double counting = 18935.72581267 -18791.26187606 entropy T*S EENTRO = 0.03891757 eigenvalues EBANDS = -2150.25543522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44663060 eV energy without entropy = -383.48554817 energy(sigma->0) = -383.45960312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1065735E-01 (-0.2918437E-03) number of electron 184.0000023 magnetization augmentation part 6.1459599 magnetization Broyden mixing: rms(total) = 0.77759E-02 rms(broyden)= 0.77168E-02 rms(prec ) = 0.10709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 4.6115 2.4912 2.2882 1.0047 1.0047 1.1877 0.9460 0.9460 1.0009 1.0009 0.4901 0.4901 0.4202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20539.11969138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16307594 PAW double counting = 18926.30270620 -18781.83702470 entropy T*S EENTRO = 0.03905247 eigenvalues EBANDS = -2142.78799613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45728796 eV energy without entropy = -383.49634043 energy(sigma->0) = -383.47030545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1202735E-01 (-0.1890821E-03) number of electron 184.0000023 magnetization augmentation part 6.1462939 magnetization Broyden mixing: rms(total) = 0.63637E-02 rms(broyden)= 0.63524E-02 rms(prec ) = 0.76338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 5.4488 2.7014 2.3771 1.0576 1.0576 1.3162 1.1184 1.1184 0.9026 0.9026 0.7485 0.4909 0.4909 0.4209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20545.25944679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18034934 PAW double counting = 18919.31014056 -18774.84312156 entropy T*S EENTRO = 0.03900712 eigenvalues EBANDS = -2136.67883363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46931531 eV energy without entropy = -383.50832243 energy(sigma->0) = -383.48231768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5994525E-02 (-0.8204473E-04) number of electron 184.0000023 magnetization augmentation part 6.1463319 magnetization Broyden mixing: rms(total) = 0.62167E-02 rms(broyden)= 0.62048E-02 rms(prec ) = 0.69865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 5.8122 2.7389 2.4856 1.0848 1.0848 1.2156 1.1443 1.1443 0.9101 0.9101 0.7716 0.7716 0.4892 0.4892 0.4203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20547.27872677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18329254 PAW double counting = 18920.35703251 -18775.88969786 entropy T*S EENTRO = 0.03902580 eigenvalues EBANDS = -2134.66882570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47530983 eV energy without entropy = -383.51433564 energy(sigma->0) = -383.48831844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3329696E-02 (-0.1601133E-04) number of electron 184.0000023 magnetization augmentation part 6.1459515 magnetization Broyden mixing: rms(total) = 0.60674E-02 rms(broyden)= 0.60653E-02 rms(prec ) = 0.67691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5250 6.5380 3.1561 2.4423 1.6370 1.3464 1.3464 1.0207 1.0207 0.9932 0.9932 0.8712 0.8712 0.7630 0.4899 0.4899 0.4206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20547.96495377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18330590 PAW double counting = 18925.24584729 -18780.77886556 entropy T*S EENTRO = 0.03896589 eigenvalues EBANDS = -2133.98552892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47863953 eV energy without entropy = -383.51760542 energy(sigma->0) = -383.49162816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5726697E-02 (-0.4722999E-04) number of electron 184.0000023 magnetization augmentation part 6.1460745 magnetization Broyden mixing: rms(total) = 0.20336E-02 rms(broyden)= 0.20212E-02 rms(prec ) = 0.23903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5762 7.2038 3.5011 2.3640 2.3640 1.1725 1.1725 1.0011 1.0011 1.0564 1.0564 0.8788 0.8788 0.8723 0.8723 0.4899 0.4899 0.4206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20548.75824167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17345049 PAW double counting = 18932.62323033 -18788.15514092 entropy T*S EENTRO = 0.03884997 eigenvalues EBANDS = -2133.18910406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48436623 eV energy without entropy = -383.52321619 energy(sigma->0) = -383.49731622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2094520E-02 (-0.1168303E-04) number of electron 184.0000023 magnetization augmentation part 6.1459673 magnetization Broyden mixing: rms(total) = 0.22990E-02 rms(broyden)= 0.22909E-02 rms(prec ) = 0.25147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5618 7.3188 3.5187 2.3874 2.3874 1.2583 1.2583 1.1786 1.1786 0.9655 0.9655 0.9246 0.9246 0.8928 0.7765 0.7765 0.4899 0.4899 0.4206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20549.06335485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17144511 PAW double counting = 18934.29585150 -18789.82739843 entropy T*S EENTRO = 0.03887222 eigenvalues EBANDS = -2132.88446594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48646075 eV energy without entropy = -383.52533297 energy(sigma->0) = -383.49941815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7567750E-03 (-0.3127162E-05) number of electron 184.0000023 magnetization augmentation part 6.1458944 magnetization Broyden mixing: rms(total) = 0.14666E-02 rms(broyden)= 0.14649E-02 rms(prec ) = 0.16627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5672 7.5239 3.5075 2.1265 2.1265 2.1353 1.1833 1.1833 0.9727 0.9727 1.0963 1.0963 0.9432 0.9432 0.8779 0.8779 0.8094 0.4899 0.4899 0.4206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20549.09581146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16940131 PAW double counting = 18932.77791295 -18788.30926367 entropy T*S EENTRO = 0.03886734 eigenvalues EBANDS = -2132.85091364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48721752 eV energy without entropy = -383.52608486 energy(sigma->0) = -383.50017330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6988251E-03 (-0.2029832E-05) number of electron 184.0000023 magnetization augmentation part 6.1459086 magnetization Broyden mixing: rms(total) = 0.76126E-03 rms(broyden)= 0.76057E-03 rms(prec ) = 0.93485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6457 7.9799 4.5208 2.5303 2.5303 1.5441 1.5441 0.9915 0.9915 1.0902 1.0902 0.9374 0.9374 1.1181 1.0255 1.0255 0.8281 0.8281 0.4899 0.4899 0.4206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20549.17655429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16881392 PAW double counting = 18931.63118707 -18787.16263051 entropy T*S EENTRO = 0.03887990 eigenvalues EBANDS = -2132.77020208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48791635 eV energy without entropy = -383.52679624 energy(sigma->0) = -383.50087631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8089130E-03 (-0.4233228E-05) number of electron 184.0000023 magnetization augmentation part 6.1459065 magnetization Broyden mixing: rms(total) = 0.47388E-03 rms(broyden)= 0.47321E-03 rms(prec ) = 0.55411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6593 8.1101 4.7140 2.5929 2.5929 1.7113 1.7113 1.2331 1.2331 1.1291 1.1291 0.9908 0.9908 0.9262 0.9262 1.0306 0.4899 0.4899 0.4206 0.8266 0.8266 0.7704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20549.23280262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16677294 PAW double counting = 18932.28301799 -18787.81453986 entropy T*S EENTRO = 0.03887817 eigenvalues EBANDS = -2132.71264152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48872526 eV energy without entropy = -383.52760343 energy(sigma->0) = -383.50168465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2192671E-03 (-0.6328106E-06) number of electron 184.0000023 magnetization augmentation part 6.1459024 magnetization Broyden mixing: rms(total) = 0.42389E-03 rms(broyden)= 0.42368E-03 rms(prec ) = 0.48741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7135 8.5279 5.3790 2.8905 2.6057 2.0331 1.5310 1.5310 0.9925 0.9925 1.1009 1.1009 1.1777 1.1777 0.9301 0.9301 0.4899 0.4899 0.4206 0.8579 0.8579 0.8398 0.8398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20549.26076567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16681543 PAW double counting = 18931.96250927 -18787.49406558 entropy T*S EENTRO = 0.03886740 eigenvalues EBANDS = -2132.68489503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48894453 eV energy without entropy = -383.52781193 energy(sigma->0) = -383.50190033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1584672E-03 (-0.6191703E-06) number of electron 184.0000023 magnetization augmentation part 6.1458998 magnetization Broyden mixing: rms(total) = 0.21016E-03 rms(broyden)= 0.20930E-03 rms(prec ) = 0.24423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6965 8.5694 5.5430 3.0649 2.4520 2.0950 1.4218 1.4218 1.3060 1.3060 1.1524 1.1524 0.9918 0.9918 0.9290 0.9290 0.4206 0.4899 0.4899 0.8264 0.8264 0.9223 0.9223 0.7943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20549.28151519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16679468 PAW double counting = 18931.52116157 -18787.05278081 entropy T*S EENTRO = 0.03887191 eigenvalues EBANDS = -2132.66422480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48910299 eV energy without entropy = -383.52797491 energy(sigma->0) = -383.50206030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4254671E-04 (-0.2053857E-06) number of electron 184.0000023 magnetization augmentation part 6.1458968 magnetization Broyden mixing: rms(total) = 0.26957E-03 rms(broyden)= 0.26876E-03 rms(prec ) = 0.29852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7189 8.5875 5.7463 2.9766 2.5353 2.2515 2.2515 1.4355 1.4355 0.9842 0.9842 1.2080 1.0171 1.0171 0.9369 0.9369 1.0828 1.0828 0.4899 0.4899 0.4206 0.8654 0.8654 0.8545 0.7983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20549.28794323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16692892 PAW double counting = 18931.50101276 -18787.03264673 entropy T*S EENTRO = 0.03887646 eigenvalues EBANDS = -2132.65796338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48914554 eV energy without entropy = -383.52802200 energy(sigma->0) = -383.50210436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4827114E-04 (-0.1743523E-06) number of electron 184.0000023 magnetization augmentation part 6.1459018 magnetization Broyden mixing: rms(total) = 0.16891E-03 rms(broyden)= 0.16851E-03 rms(prec ) = 0.18855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7441 8.6588 6.2495 3.6770 2.5286 2.5286 1.8823 1.3504 1.3504 1.3022 1.3022 0.9840 0.9840 1.0499 1.0499 0.9321 0.9321 0.4206 0.4899 0.4899 1.0436 1.0436 0.8661 0.8661 0.8105 0.8105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20549.29318115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16678267 PAW double counting = 18931.52038808 -18787.05204968 entropy T*S EENTRO = 0.03887379 eigenvalues EBANDS = -2132.65259718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48919381 eV energy without entropy = -383.52806760 energy(sigma->0) = -383.50215174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2257166E-04 (-0.1030000E-06) number of electron 184.0000023 magnetization augmentation part 6.1458948 magnetization Broyden mixing: rms(total) = 0.10372E-03 rms(broyden)= 0.10353E-03 rms(prec ) = 0.11131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7516 8.6931 6.4616 3.9867 2.6518 2.4687 1.8034 1.8034 1.3043 1.3043 1.2861 0.9794 0.9794 1.0536 1.0536 1.0351 1.0351 0.9268 0.9268 0.4899 0.4899 0.4206 0.9618 0.9618 0.8415 0.8415 0.7815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20549.30013746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16685368 PAW double counting = 18931.47818239 -18787.00984971 entropy T*S EENTRO = 0.03887036 eigenvalues EBANDS = -2132.64572529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48921638 eV energy without entropy = -383.52808674 energy(sigma->0) = -383.50217317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9010062E-05 (-0.4740194E-07) number of electron 184.0000023 magnetization augmentation part 6.1458948 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.54088405 -Hartree energ DENC = -20549.30218933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16682797 PAW double counting = 18931.51591208 -18787.04755924 entropy T*S EENTRO = 0.03887040 eigenvalues EBANDS = -2132.64367693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48922539 eV energy without entropy = -383.52809580 energy(sigma->0) = -383.50218219 -------------------------------------------------------------------------------------------------------- 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 -57.5716 2 -57.4047 3 -57.9602 4 -57.6640 5 -57.5714 6 -58.0359 7 -93.0496 8 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-24.0286 2.00000 7 -23.6749 2.00000 8 -23.4998 2.00000 9 -20.6125 2.00000 10 -20.4539 2.00000 11 -20.3774 2.00000 12 -20.2661 2.00000 13 -19.5719 2.00000 14 -19.4710 2.00000 15 -17.3106 2.00000 16 -17.2182 2.00000 17 -16.8208 2.00000 18 -16.6885 2.00000 19 -16.4165 2.00000 20 -16.2614 2.00000 21 -13.7358 2.00000 22 -13.5747 2.00000 23 -13.3939 2.00000 24 -13.1954 2.00000 25 -12.8196 2.00000 26 -12.7532 2.00000 27 -12.5664 2.00000 28 -12.5006 2.00000 29 -12.2732 2.00000 30 -12.0995 2.00000 31 -11.7409 2.00000 32 -11.5818 2.00000 33 -11.4538 2.00000 34 -11.3994 2.00000 35 -11.2993 2.00000 36 -11.2511 2.00000 37 -10.6138 2.00000 38 -10.4775 2.00000 39 -10.2681 2.00000 40 -10.1599 2.00000 41 -10.0228 2.00000 42 -9.9140 2.00000 43 -9.8645 2.00000 44 -9.7740 2.00000 45 -9.6759 2.00000 46 -9.6395 2.00000 47 -9.5372 2.00000 48 -9.4891 2.00000 49 -9.4274 2.00000 50 -9.3637 2.00000 51 -9.3056 2.00000 52 -9.2306 2.00000 53 -9.1462 2.00000 54 -9.1016 2.00000 55 -9.0570 2.00000 56 -8.9078 2.00000 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-.196E+01 0.549E+01 -.440E+01 0.204E-04 -.195E-04 0.633E-04 ----------------------------------------------------------------------------------------------- 0.391E+02 -.587E+02 -.325E+02 -.426E-13 -.199E-12 -.853E-13 -.391E+02 0.587E+02 0.325E+02 0.265E-03 -.160E-02 0.211E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23332 10.56451 4.71048 -0.015200 -0.004706 -0.004498 7.78898 7.95934 3.98101 -0.016417 -0.008388 -0.004065 3.88414 9.14075 3.22949 -0.009553 0.002050 -0.004163 19.57917 12.75520 7.47833 0.025517 -0.016668 0.003231 16.68785 11.59923 7.51017 0.037561 -0.042982 0.021068 18.07675 15.49502 7.47614 0.008216 -0.003104 -0.003391 7.84829 9.82234 4.08253 0.084982 0.019380 0.061072 4.83244 10.73382 3.49605 0.004310 -0.003162 0.004365 10.59311 10.81051 5.22729 0.072610 -0.015247 -0.010356 13.26368 9.51635 5.22826 -0.015582 0.005064 0.028930 11.02395 8.46525 7.09230 -0.003019 0.059554 -0.005565 18.39617 11.47711 6.76505 -0.041505 0.078519 -0.055110 19.50647 14.48689 6.80540 -0.028374 0.002241 -0.026363 19.30045 8.42461 6.70966 -0.044328 -0.036616 -0.111264 17.35165 6.39674 5.65272 0.084666 -0.177778 -0.150429 17.20006 7.31297 8.57840 -0.426612 -0.178009 -0.560706 8.22464 10.47757 2.61226 -0.021241 0.003441 -0.022062 9.05151 10.23071 5.14607 -0.122862 -0.033080 -0.056683 5.56651 11.25119 2.08183 -0.004404 0.005885 -0.005954 3.77339 11.95603 3.90415 -0.002086 0.006068 0.001252 18.31114 11.64430 5.11910 0.001344 -0.012244 0.048389 18.98840 9.98388 7.12453 0.028412 -0.048487 0.038509 19.38484 14.26810 5.14736 -0.005784 -0.016382 0.033124 20.93291 15.31503 7.04099 0.025587 0.052145 0.038128 11.63514 9.55096 5.85086 -0.010024 -0.008577 0.004503 10.14878 9.22142 8.37404 -0.034996 -0.051074 -0.059229 13.91172 11.11556 5.31283 -0.006442 0.000494 -0.000044 17.93914 7.37882 6.97722 0.053592 0.114363 0.231285 18.24519 7.68625 9.86948 1.015881 0.228515 0.656761 18.40134 5.13727 5.08746 -0.271770 0.297242 -0.038437 5.88355 9.99313 5.58774 0.006283 0.005322 -0.001853 6.46848 11.58174 5.07124 0.004031 0.000449 -0.000626 7.46155 10.88921 2.15370 0.017764 -0.016673 0.010367 7.63349 7.49815 4.96764 -0.004429 -0.000728 0.004139 8.74019 7.57884 3.57911 0.002178 -0.006241 -0.000924 6.98562 7.62008 3.30903 0.002350 -0.004988 0.004935 3.08876 9.26620 2.47842 0.006533 0.001307 0.003441 3.41677 8.78740 4.16234 -0.000960 0.002476 -0.002963 4.55466 8.34299 2.87583 -0.002924 -0.001759 -0.001307 5.01000 11.71369 1.43532 0.000974 0.000981 0.000098 2.92072 11.70777 4.29192 -0.002219 -0.003948 0.001671 11.08686 11.21117 3.87993 -0.003420 0.006300 0.005068 10.55890 11.98638 6.14334 -0.005741 0.010472 0.012169 13.98861 8.47239 6.02113 -0.002530 0.005203 -0.015819 13.32817 9.16458 3.77890 -0.007846 -0.015661 -0.016617 10.08085 7.48336 6.48634 -0.010892 -0.014364 -0.000340 12.20870 7.78074 7.67918 0.007720 -0.009745 0.007327 9.20026 9.55112 8.20653 0.019987 -0.007744 0.002014 10.62755 9.83155 9.03104 0.020454 0.034274 0.031690 14.61332 11.40688 4.63524 0.005654 -0.001470 -0.007677 14.07922 11.55868 6.21375 -0.018912 -0.000081 -0.027790 19.45250 12.78320 8.57413 0.013359 0.009699 0.005991 20.60174 12.38154 7.29129 0.007600 0.009711 0.004935 18.68845 12.48630 4.78742 -0.003405 0.001446 0.006791 16.68837 11.40552 8.59335 0.017061 0.009572 -0.001938 16.03833 10.85059 7.03302 -0.016740 -0.006626 0.018404 16.24836 12.59314 7.33856 -0.014217 0.021166 -0.002102 18.05323 16.50359 7.03524 0.000211 0.001181 -0.000612 18.13824 15.60603 8.57046 0.005508 0.000748 -0.007080 17.11410 15.01218 7.24965 0.003980 -0.000953 -0.002881 19.61668 15.01786 4.57761 0.008582 0.018806 -0.013905 20.94210 16.01595 7.71127 0.001446 -0.023064 -0.024672 19.64420 8.32269 5.25597 0.004650 0.005041 0.039100 20.47578 8.01669 7.52988 0.013222 -0.003231 0.026679 16.09816 5.75817 6.14436 -0.011812 0.003616 0.016141 17.10615 7.25369 4.45784 0.002819 0.000746 0.015669 16.07931 8.29773 8.67339 0.032310 -0.021925 0.013450 16.68457 5.91990 8.75280 0.033644 0.055196 0.013178 18.45133 8.66542 10.10453 -0.140765 -0.397345 -0.104425 19.07158 7.10376 10.07957 -0.509796 0.297618 -0.134951 19.13609 5.36273 4.42473 0.077081 0.008287 -0.060602 18.68371 4.38559 5.70290 0.078729 -0.191530 0.133533 ----------------------------------------------------------------------------------- total drift: 0.029695 -0.034627 0.017653 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4892253939 eV energy without entropy= -383.5280957960 energy(sigma->0) = -383.50218219 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.673 1.506 0.017 2.196 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.332 1.958 8 0.672 0.958 0.318 1.948 9 0.677 0.962 0.267 1.906 10 0.678 0.984 0.238 1.901 11 0.679 0.981 0.235 1.894 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.949 14 0.673 0.965 0.274 1.913 15 0.678 0.980 0.235 1.894 16 0.680 0.984 0.240 1.905 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.979 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.230 0.013 3.207 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.151 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 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 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 0.161 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 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.151 0.001 0.000 0.152 64 0.153 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 0.158 0.004 0.000 0.162 70 0.157 0.004 0.000 0.161 71 0.162 0.004 0.000 0.166 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 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): 691.919 User time (sec): 614.711 System time (sec): 77.208 Elapsed time (sec): 694.966 Maximum memory used (kb): 1307232. Average memory used (kb): N/A Minor page faults: 352937 Major page faults: 0 Voluntary context switches: 12695