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 04:12:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.367 0.571 0.412- 32 1.10 31 1.10 8 1.85 7 1.87 2 0.363 0.460 0.558- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.457 0.498 0.393- 37 1.10 39 1.10 38 1.10 8 1.88 4 0.625 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.591 0.527 0.503- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.636 0.727 0.505- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.344 0.545 0.523- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.429 0.581 0.408- 20 1.66 19 1.69 1 1.85 3 1.88 9 0.239 0.548 0.557- 43 1.49 42 1.49 18 1.64 25 1.74 10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.220 0.402 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.582 0.560 0.389- 22 1.64 21 1.66 5 1.86 4 1.88 13 0.619 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.574 0.435 0.249- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.358 0.602 0.599- 33 0.98 7 1.66 18 0.289 0.543 0.516- 9 1.64 7 1.65 19 0.442 0.615 0.507- 40 0.97 8 1.69 20 0.441 0.632 0.325- 41 0.97 8 1.66 21 0.534 0.602 0.384- 54 0.99 12 1.66 22 0.580 0.496 0.321- 12 1.64 14 1.64 23 0.564 0.726 0.376- 61 0.97 13 1.68 24 0.646 0.760 0.317- 62 0.97 13 1.66 25 0.220 0.470 0.591- 9 1.74 10 1.75 11 1.76 26 0.214 0.423 0.405- 48 1.02 49 1.02 11 1.72 27 0.147 0.500 0.719- 50 1.02 51 1.02 10 1.73 28 0.587 0.356 0.292- 14 1.73 16 1.76 15 1.76 29 0.682 0.377 0.265- 70 1.02 69 1.02 16 1.72 30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72 31 0.357 0.536 0.360- 1 1.10 32 0.352 0.620 0.395- 1 1.10 33 0.388 0.620 0.589- 17 0.98 34 0.355 0.421 0.508- 2 1.10 35 0.348 0.446 0.621- 2 1.10 36 0.400 0.458 0.568- 2 1.10 37 0.494 0.506 0.391- 3 1.10 38 0.447 0.474 0.330- 3 1.10 39 0.450 0.463 0.448- 3 1.10 40 0.473 0.628 0.513- 19 0.97 41 0.472 0.630 0.308- 20 0.97 42 0.237 0.592 0.637- 9 1.49 43 0.210 0.576 0.485- 9 1.49 44 0.191 0.388 0.713- 10 1.49 45 0.229 0.491 0.765- 10 1.49 46 0.263 0.365 0.522- 11 1.49 47 0.182 0.357 0.543- 11 1.49 48 0.241 0.438 0.370- 26 1.02 49 0.186 0.447 0.383- 26 1.02 50 0.146 0.550 0.734- 27 1.02 51 0.119 0.486 0.685- 27 1.02 52 0.659 0.604 0.368- 4 1.10 53 0.623 0.622 0.277- 4 1.10 54 0.539 0.651 0.380- 21 0.99 55 0.623 0.500 0.508- 5 1.10 56 0.565 0.492 0.522- 5 1.10 57 0.592 0.567 0.553- 5 1.10 58 0.630 0.780 0.523- 6 1.10 59 0.671 0.715 0.515- 6 1.10 60 0.616 0.696 0.552- 6 1.10 61 0.552 0.771 0.373- 23 0.97 62 0.663 0.796 0.342- 24 0.97 63 0.527 0.432 0.220- 14 1.49 64 0.603 0.450 0.171- 14 1.49 65 0.563 0.249 0.376- 15 1.49 66 0.506 0.338 0.358- 15 1.49 67 0.651 0.337 0.414- 16 1.49 68 0.645 0.259 0.289- 16 1.49 69 0.696 0.417 0.296- 29 1.02 70 0.685 0.380 0.198- 29 1.02 71 0.497 0.279 0.187- 30 1.02 72 0.537 0.221 0.194- 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) 0.367182390 0.571417960 0.412309140 0.363378780 0.459586730 0.557537780 0.457450320 0.498149060 0.393151940 0.625030020 0.621718810 0.350790390 0.591303880 0.527013390 0.503270230 0.635694530 0.726856680 0.504918170 0.344202320 0.544805770 0.522881180 0.428613040 0.580598960 0.408087530 0.238904130 0.547630950 0.557059300 0.197203500 0.461341550 0.698535700 0.220084700 0.401933790 0.515912140 0.581678000 0.560169940 0.388692560 0.618598070 0.710253670 0.387218840 0.574128860 0.434696900 0.248931530 0.543059150 0.299859210 0.314934020 0.641204090 0.330763550 0.316812420 0.357591810 0.601637930 0.598863700 0.289439160 0.542874350 0.515798870 0.442149970 0.615192760 0.506927010 0.440857510 0.632183390 0.324681770 0.533775540 0.602042720 0.383965710 0.580062800 0.495964370 0.320834910 0.563773960 0.725799870 0.376012900 0.645560970 0.760106870 0.317123880 0.219534410 0.469561150 0.591085590 0.214026950 0.422828820 0.405367000 0.146771810 0.500285400 0.718935330 0.586606900 0.356480290 0.291998440 0.682116430 0.376934780 0.265430010 0.519257060 0.256527150 0.227663660 0.357458090 0.535644770 0.359898390 0.351957740 0.619882550 0.395092770 0.387531060 0.619712790 0.588889000 0.354750130 0.421026290 0.508056150 0.347653330 0.445637080 0.621184730 0.399709960 0.458425780 0.567566020 0.493600350 0.505681330 0.390639330 0.447331300 0.473996470 0.330342870 0.449981810 0.463107150 0.447609800 0.473165770 0.628391350 0.512706300 0.472156540 0.630356410 0.307807770 0.237492070 0.592047750 0.637153590 0.210209460 0.575869530 0.485161160 0.190575290 0.388206820 0.712911690 0.228810060 0.490546970 0.764555980 0.263371400 0.365231800 0.521842870 0.182443850 0.357376710 0.542645720 0.241052340 0.437789050 0.369676630 0.186104650 0.446598150 0.383488840 0.146007730 0.549926970 0.733630590 0.118779140 0.486485110 0.685296090 0.658855910 0.604469950 0.367860460 0.623413620 0.622191860 0.277225110 0.539078290 0.650901310 0.379512260 0.623082730 0.499751970 0.507571900 0.564668230 0.491948150 0.522184250 0.591959140 0.567305080 0.553185930 0.630207040 0.779579650 0.523066430 0.671214490 0.715367110 0.514787870 0.616457790 0.696160040 0.552189330 0.552159930 0.770948230 0.372724710 0.663323230 0.795848680 0.342366430 0.526618370 0.432198650 0.219907470 0.603368070 0.450175750 0.171360960 0.562928230 0.248981010 0.375944230 0.506136610 0.337555370 0.357995380 0.650553540 0.336669280 0.414261170 0.645040670 0.259377030 0.288547890 0.695807780 0.417444980 0.295814570 0.685232160 0.379647370 0.198083010 0.496820510 0.279348410 0.187015250 0.536612880 0.220908730 0.194059060 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) 0.36718239 0.57141796 0.41230914 0.36337878 0.45958673 0.55753778 0.45745032 0.49814906 0.39315194 0.62503002 0.62171881 0.35079039 0.59130388 0.52701339 0.50327023 0.63569453 0.72685668 0.50491817 0.34420232 0.54480577 0.52288118 0.42861304 0.58059896 0.40808753 0.23890413 0.54763095 0.55705930 0.19720350 0.46134155 0.69853570 0.22008470 0.40193379 0.51591214 0.58167800 0.56016994 0.38869256 0.61859807 0.71025367 0.38721884 0.57412886 0.43469690 0.24893153 0.54305915 0.29985921 0.31493402 0.64120409 0.33076355 0.31681242 0.35759181 0.60163793 0.59886370 0.28943916 0.54287435 0.51579887 0.44214997 0.61519276 0.50692701 0.44085751 0.63218339 0.32468177 0.53377554 0.60204272 0.38396571 0.58006280 0.49596437 0.32083491 0.56377396 0.72579987 0.37601290 0.64556097 0.76010687 0.31712388 0.21953441 0.46956115 0.59108559 0.21402695 0.42282882 0.40536700 0.14677181 0.50028540 0.71893533 0.58660690 0.35648029 0.29199844 0.68211643 0.37693478 0.26543001 0.51925706 0.25652715 0.22766366 0.35745809 0.53564477 0.35989839 0.35195774 0.61988255 0.39509277 0.38753106 0.61971279 0.58888900 0.35475013 0.42102629 0.50805615 0.34765333 0.44563708 0.62118473 0.39970996 0.45842578 0.56756602 0.49360035 0.50568133 0.39063933 0.44733130 0.47399647 0.33034287 0.44998181 0.46310715 0.44760980 0.47316577 0.62839135 0.51270630 0.47215654 0.63035641 0.30780777 0.23749207 0.59204775 0.63715359 0.21020946 0.57586953 0.48516116 0.19057529 0.38820682 0.71291169 0.22881006 0.49054697 0.76455598 0.26337140 0.36523180 0.52184287 0.18244385 0.35737671 0.54264572 0.24105234 0.43778905 0.36967663 0.18610465 0.44659815 0.38348884 0.14600773 0.54992697 0.73363059 0.11877914 0.48648511 0.68529609 0.65885591 0.60446995 0.36786046 0.62341362 0.62219186 0.27722511 0.53907829 0.65090131 0.37951226 0.62308273 0.49975197 0.50757190 0.56466823 0.49194815 0.52218425 0.59195914 0.56730508 0.55318593 0.63020704 0.77957965 0.52306643 0.67121449 0.71536711 0.51478787 0.61645779 0.69616004 0.55218933 0.55215993 0.77094823 0.37272471 0.66332323 0.79584868 0.34236643 0.52661837 0.43219865 0.21990747 0.60336807 0.45017575 0.17136096 0.56292823 0.24898101 0.37594423 0.50613661 0.33755537 0.35799538 0.65055354 0.33666928 0.41426117 0.64504067 0.25937703 0.28854789 0.69580778 0.41744498 0.29581457 0.68523216 0.37964737 0.19808301 0.49682051 0.27934841 0.18701525 0.53661288 0.22090873 0.19405906 position of ions in cartesian coordinates (Angst): 11.01547170 11.42835920 6.18463710 10.90136340 9.19173460 8.36306670 13.72350960 9.96298120 5.89727910 18.75090060 12.43437620 5.26185585 17.73911640 10.54026780 7.54905345 19.07083590 14.53713360 7.57377255 10.32606960 10.89611540 7.84321770 12.85839120 11.61197920 6.12131295 7.16712390 10.95261900 8.35588950 5.91610500 9.22683100 10.47803550 6.60254100 8.03867580 7.73868210 17.45034000 11.20339880 5.83038840 18.55794210 14.20507340 5.80828260 17.22386580 8.69393800 3.73397295 16.29177450 5.99718420 4.72401030 19.23612270 6.61527100 4.75218630 10.72775430 12.03275860 8.98295550 8.68317480 10.85748700 7.73698305 13.26449910 12.30385520 7.60390515 13.22572530 12.64366780 4.87022655 16.01326620 12.04085440 5.75948565 17.40188400 9.91928740 4.81252365 16.91321880 14.51599740 5.64019350 19.36682910 15.20213740 4.75685820 6.58603230 9.39122300 8.86628385 6.42080850 8.45657640 6.08050500 4.40315430 10.00570800 10.78402995 17.59820700 7.12960580 4.37997660 20.46349290 7.53869560 3.98145015 15.57771180 5.13054300 3.41495490 10.72374270 10.71289540 5.39847585 10.55873220 12.39765100 5.92639155 11.62593180 12.39425580 8.83333500 10.64250390 8.42052580 7.62084225 10.42959990 8.91274160 9.31777095 11.99129880 9.16851560 8.51349030 14.80801050 10.11362660 5.85958995 13.41993900 9.47992940 4.95514305 13.49945430 9.26214300 6.71414700 14.19497310 12.56782700 7.69059450 14.16469620 12.60712820 4.61711655 7.12476210 11.84095500 9.55730385 6.30628380 11.51739060 7.27741740 5.71725870 7.76413640 10.69367535 6.86430180 9.81093940 11.46833970 7.90114200 7.30463600 7.82764305 5.47331550 7.14753420 8.13968580 7.23157020 8.75578100 5.54514945 5.58313950 8.93196300 5.75233260 4.38023190 10.99853940 11.00445885 3.56337420 9.72970220 10.27944135 19.76567730 12.08939900 5.51790690 18.70240860 12.44383720 4.15837665 16.17234870 13.01802620 5.69268390 18.69248190 9.99503940 7.61357850 16.94004690 9.83896300 7.83276375 17.75877420 11.34610160 8.29778895 18.90621120 15.59159300 7.84599645 20.13643470 14.30734220 7.72181805 18.49373370 13.92320080 8.28283995 16.56479790 15.41896460 5.59087065 19.89969690 15.91697360 5.13549645 15.79855110 8.64397300 3.29861205 18.10104210 9.00351500 2.57041440 16.88784690 4.97962020 5.63916345 15.18409830 6.75110740 5.36993070 19.51660620 6.73338560 6.21391755 19.35122010 5.18754060 4.32821835 20.87423340 8.34889960 4.43721855 20.55696480 7.59294740 2.97124515 14.90461530 5.58696820 2.80522875 16.09838640 4.41817460 2.91088590 -------------------------------------------------------------------------------------------------------- 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 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2390 Maximum index for augmentation-charges 4251 (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 : 306 total energy-change (2. order) : 0.1628546E+04 (-0.4227831E+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 = 16306.76709768 -Hartree energ DENC = -21822.27209049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28226280 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00284364 eigenvalues EBANDS = -926.08398858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1628.54607724 eV energy without entropy = 1628.54323360 energy(sigma->0) = 1628.54512936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1325052E+04 (-0.1246624E+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 = 16306.76709768 -Hartree energ DENC = -21822.27209049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28226280 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05667786 eigenvalues EBANDS = -2251.07667779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.49386654 eV energy without entropy = 303.55054439 energy(sigma->0) = 303.51275915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6554309E+03 (-0.6487951E+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 = 16306.76709768 -Hartree energ DENC = -21822.27209049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28226280 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02496298 eigenvalues EBANDS = -2906.58918175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.93699659 eV energy without entropy = -351.96195957 energy(sigma->0) = -351.94531758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8100736E+02 (-0.8065595E+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 = 16306.76709768 -Hartree energ DENC = -21822.27209049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28226280 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03361961 eigenvalues EBANDS = -2987.60519483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.94435304 eV energy without entropy = -432.97797265 energy(sigma->0) = -432.95555957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1919851E+01 (-0.1915942E+01) number of electron 184.0000142 magnetization augmentation part 8.2894738 magnetization Broyden mixing: rms(total) = 0.42603E+01 rms(broyden)= 0.42578E+01 rms(prec ) = 0.44197E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -21822.27209049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28226280 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03382983 eigenvalues EBANDS = -2989.52525615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.86420415 eV energy without entropy = -434.89803398 energy(sigma->0) = -434.87548076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4579095E+02 (-0.1482506E+02) number of electron 184.0000128 magnetization augmentation part 6.4132382 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 1.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22247.13523223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.51519551 PAW double counting = 10133.63318187 -9988.14201406 entropy T*S EENTRO = 0.04195983 eigenvalues EBANDS = -2538.99515297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.07325878 eV energy without entropy = -389.11521860 energy(sigma->0) = -389.08724539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3477989E+01 (-0.1261303E+01) number of electron 184.0000128 magnetization augmentation part 6.1160176 magnetization Broyden mixing: rms(total) = 0.10353E+01 rms(broyden)= 0.10351E+01 rms(prec ) = 0.10601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 1.2922 1.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22388.65736392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.76064538 PAW double counting = 15075.14565325 -14930.40858202 entropy T*S EENTRO = 0.04666497 eigenvalues EBANDS = -2401.49109095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59527001 eV energy without entropy = -385.64193498 energy(sigma->0) = -385.61082500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1409298E+01 (-0.2224722E+00) number of electron 184.0000128 magnetization augmentation part 6.2125478 magnetization Broyden mixing: rms(total) = 0.42857E+00 rms(broyden)= 0.42848E+00 rms(prec ) = 0.44840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.2642 1.0757 1.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22461.24084596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.70768481 PAW double counting = 17287.80524756 -17143.28949137 entropy T*S EENTRO = 0.04438196 eigenvalues EBANDS = -2331.22175251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.18597224 eV energy without entropy = -384.23035420 energy(sigma->0) = -384.20076622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5578135E+00 (-0.1363963E+00) number of electron 184.0000128 magnetization augmentation part 6.1846443 magnetization Broyden mixing: rms(total) = 0.10970E+00 rms(broyden)= 0.10952E+00 rms(prec ) = 0.12886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 2.3251 1.0498 1.0498 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22541.92540928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82047473 PAW double counting = 18943.57157014 -18799.36205463 entropy T*S EENTRO = 0.02619486 eigenvalues EBANDS = -2253.76773789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62815879 eV energy without entropy = -383.65435365 energy(sigma->0) = -383.63689041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6197710E-01 (-0.1406178E-01) number of electron 184.0000127 magnetization augmentation part 6.1725797 magnetization Broyden mixing: rms(total) = 0.79571E-01 rms(broyden)= 0.79504E-01 rms(prec ) = 0.96472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 2.2621 1.3242 1.0038 1.0038 0.7980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22561.16407604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39594340 PAW double counting = 19055.89853977 -18911.66828025 entropy T*S EENTRO = 0.02641982 eigenvalues EBANDS = -2235.06353166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56618168 eV energy without entropy = -383.59260150 energy(sigma->0) = -383.57498829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2831937E-01 (-0.7606718E-02) number of electron 184.0000127 magnetization augmentation part 6.1699456 magnetization Broyden mixing: rms(total) = 0.60553E-01 rms(broyden)= 0.60464E-01 rms(prec ) = 0.75900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2726 2.0367 1.9220 1.1302 1.1302 0.8745 0.5420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22575.11859208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61011398 PAW double counting = 19033.83656981 -18889.54193082 entropy T*S EENTRO = 0.03382953 eigenvalues EBANDS = -2221.36665601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53786231 eV energy without entropy = -383.57169184 energy(sigma->0) = -383.54913882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2522169E-01 (-0.4606746E-02) number of electron 184.0000127 magnetization augmentation part 6.1721857 magnetization Broyden mixing: rms(total) = 0.40651E-01 rms(broyden)= 0.40530E-01 rms(prec ) = 0.54751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 2.2761 2.2761 1.1257 1.1257 0.8485 0.8485 0.4512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22591.21273798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87376399 PAW double counting = 19019.31879754 -18874.96945561 entropy T*S EENTRO = 0.03963080 eigenvalues EBANDS = -2205.57144264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51264063 eV energy without entropy = -383.55227142 energy(sigma->0) = -383.52585089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1078714E-01 (-0.3932846E-02) number of electron 184.0000127 magnetization augmentation part 6.1688789 magnetization Broyden mixing: rms(total) = 0.39227E-01 rms(broyden)= 0.39152E-01 rms(prec ) = 0.48740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 2.4216 2.4216 1.0543 1.0543 1.0847 1.0847 0.6679 0.3906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22604.83693537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11236933 PAW double counting = 19018.40223907 -18874.02906334 entropy T*S EENTRO = 0.04054324 eigenvalues EBANDS = -2192.19980970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50185349 eV energy without entropy = -383.54239673 energy(sigma->0) = -383.51536790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2943077E-03 (-0.3235380E-02) number of electron 184.0000127 magnetization augmentation part 6.1659225 magnetization Broyden mixing: rms(total) = 0.30644E-01 rms(broyden)= 0.30534E-01 rms(prec ) = 0.39701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 2.7665 2.7665 1.0736 1.0736 1.1588 1.1588 0.9716 0.4896 0.4106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22614.63160851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25128626 PAW double counting = 19004.93806561 -18860.54964674 entropy T*S EENTRO = 0.04319941 eigenvalues EBANDS = -2182.56224711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50214780 eV energy without entropy = -383.54534721 energy(sigma->0) = -383.51654760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2860659E-02 (-0.3083021E-02) number of electron 184.0000127 magnetization augmentation part 6.1649138 magnetization Broyden mixing: rms(total) = 0.37170E-01 rms(broyden)= 0.36969E-01 rms(prec ) = 0.42876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 3.1706 2.5499 1.2815 1.2815 1.0627 1.0627 1.0704 0.7618 0.3809 0.3809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22628.20254555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41927646 PAW double counting = 18987.78590698 -18843.37632796 entropy T*S EENTRO = 0.04224967 eigenvalues EBANDS = -2169.18237133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50500846 eV energy without entropy = -383.54725813 energy(sigma->0) = -383.51909168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4468047E-02 (-0.8589738E-03) number of electron 184.0000127 magnetization augmentation part 6.1645515 magnetization Broyden mixing: rms(total) = 0.13552E-01 rms(broyden)= 0.13422E-01 rms(prec ) = 0.18402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 3.4946 2.4924 1.0613 1.0613 1.2453 1.2453 1.2330 0.8005 0.6148 0.3864 0.3766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22634.04114685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47549137 PAW double counting = 18981.00993194 -18836.59831721 entropy T*S EENTRO = 0.04603662 eigenvalues EBANDS = -2163.41027565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50947650 eV energy without entropy = -383.55551312 energy(sigma->0) = -383.52482204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6954086E-02 (-0.2925543E-03) number of electron 184.0000127 magnetization augmentation part 6.1643843 magnetization Broyden mixing: rms(total) = 0.12840E-01 rms(broyden)= 0.12804E-01 rms(prec ) = 0.16613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 3.5782 2.4856 1.1655 1.1655 1.3875 1.2003 1.2003 0.8098 0.7807 0.7807 0.4015 0.3588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22639.31715276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51204672 PAW double counting = 18974.72904875 -18830.31383713 entropy T*S EENTRO = 0.04853859 eigenvalues EBANDS = -2158.18387804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51643059 eV energy without entropy = -383.56496918 energy(sigma->0) = -383.53261012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.7269427E-02 (-0.2992434E-03) number of electron 184.0000127 magnetization augmentation part 6.1645408 magnetization Broyden mixing: rms(total) = 0.10689E-01 rms(broyden)= 0.10668E-01 rms(prec ) = 0.14061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2062 3.6021 2.4897 1.1687 1.1687 1.3870 1.1954 1.1954 0.8093 0.7702 0.7702 0.4050 0.3595 0.3595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22643.37763598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53057233 PAW double counting = 18974.04421076 -18829.62848229 entropy T*S EENTRO = 0.05253538 eigenvalues EBANDS = -2154.15370350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52370002 eV energy without entropy = -383.57623540 energy(sigma->0) = -383.54121181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.3305449E-02 (-0.2109745E-03) number of electron 184.0000127 magnetization augmentation part 6.1645551 magnetization Broyden mixing: rms(total) = 0.97278E-02 rms(broyden)= 0.97199E-02 rms(prec ) = 0.12803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3160 3.5894 2.4703 1.4840 1.4840 1.4659 1.4659 1.0955 1.0955 1.1300 0.9252 0.7284 0.7284 0.4005 0.3607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22645.36518581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53498146 PAW double counting = 18973.40636112 -18828.99018147 entropy T*S EENTRO = 0.05475778 eigenvalues EBANDS = -2152.17654182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52700546 eV energy without entropy = -383.58176324 energy(sigma->0) = -383.54525806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.5766022E-02 (-0.3672386E-03) number of electron 184.0000127 magnetization augmentation part 6.1640192 magnetization Broyden mixing: rms(total) = 0.10631E-01 rms(broyden)= 0.10600E-01 rms(prec ) = 0.12121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 4.3415 2.4502 1.8957 1.8957 1.2286 1.2286 1.0489 1.0489 1.0713 1.0713 0.7444 0.7444 0.6585 0.4009 0.3600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22648.28572289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54194748 PAW double counting = 18977.22195376 -18832.80526952 entropy T*S EENTRO = 0.05600262 eigenvalues EBANDS = -2149.27048621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53277149 eV energy without entropy = -383.58877410 energy(sigma->0) = -383.55143903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3248139E-02 (-0.1361451E-03) number of electron 184.0000127 magnetization augmentation part 6.1639213 magnetization Broyden mixing: rms(total) = 0.10117E-01 rms(broyden)= 0.10109E-01 rms(prec ) = 0.11079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 4.6482 2.5180 1.8985 1.8985 1.2439 1.2439 1.0790 1.0790 0.9975 0.9975 0.8664 0.8664 0.6776 0.6776 0.4010 0.3602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22650.74139990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55210919 PAW double counting = 18974.34870096 -18829.92940931 entropy T*S EENTRO = 0.05570989 eigenvalues EBANDS = -2146.83053373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53601963 eV energy without entropy = -383.59172952 energy(sigma->0) = -383.55458959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1067876E-02 (-0.3827604E-03) number of electron 184.0000127 magnetization augmentation part 6.1642301 magnetization Broyden mixing: rms(total) = 0.87034E-02 rms(broyden)= 0.86752E-02 rms(prec ) = 0.10280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 5.7027 2.4270 2.4270 1.0331 1.0331 1.4690 1.3808 1.3808 0.9862 0.9862 1.0436 1.0436 0.7597 0.7556 0.7556 0.4010 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22650.99313036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55112867 PAW double counting = 18969.93699402 -18825.51633737 entropy T*S EENTRO = 0.05618322 eigenvalues EBANDS = -2146.58072897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53708750 eV energy without entropy = -383.59327073 energy(sigma->0) = -383.55581524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4413013E-02 (-0.1894694E-03) number of electron 184.0000127 magnetization augmentation part 6.1638277 magnetization Broyden mixing: rms(total) = 0.29497E-02 rms(broyden)= 0.29025E-02 rms(prec ) = 0.35383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 6.5738 2.9165 2.4182 1.1386 1.1386 1.3386 1.3386 1.3202 1.0563 1.0563 0.8138 0.8138 0.7759 0.7759 0.7683 0.7683 0.4009 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22652.87348638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55397387 PAW double counting = 18972.62557942 -18828.20467186 entropy T*S EENTRO = 0.05577866 eigenvalues EBANDS = -2144.70747751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54150051 eV energy without entropy = -383.59727918 energy(sigma->0) = -383.56009340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1526725E-02 (-0.2358456E-04) number of electron 184.0000127 magnetization augmentation part 6.1635286 magnetization Broyden mixing: rms(total) = 0.32461E-02 rms(broyden)= 0.32430E-02 rms(prec ) = 0.37843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 6.6068 3.0214 2.4659 1.2866 1.2866 1.2805 1.2805 1.2030 0.8907 0.8907 0.9436 0.9436 0.8591 0.8591 0.7709 0.7709 0.7119 0.4010 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22653.25223699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55098908 PAW double counting = 18972.56818021 -18828.14738423 entropy T*S EENTRO = 0.05596805 eigenvalues EBANDS = -2144.32734664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54302724 eV energy without entropy = -383.59899529 energy(sigma->0) = -383.56168326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1570026E-02 (-0.9715342E-05) number of electron 184.0000127 magnetization augmentation part 6.1636502 magnetization Broyden mixing: rms(total) = 0.16538E-02 rms(broyden)= 0.16478E-02 rms(prec ) = 0.22309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 7.3340 3.4734 2.3052 2.3052 1.1709 1.1709 1.3609 1.3609 0.8200 0.8200 1.1141 1.1141 0.9707 0.9707 0.9496 0.7919 0.7919 0.7229 0.4010 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22653.25942704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54587340 PAW double counting = 18973.44434122 -18829.02348386 entropy T*S EENTRO = 0.05606094 eigenvalues EBANDS = -2144.31676519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54459727 eV energy without entropy = -383.60065820 energy(sigma->0) = -383.56328424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2706879E-02 (-0.2240694E-04) number of electron 184.0000127 magnetization augmentation part 6.1638806 magnetization Broyden mixing: rms(total) = 0.27022E-02 rms(broyden)= 0.26990E-02 rms(prec ) = 0.30203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 7.4329 3.9041 2.3851 2.3851 1.2459 1.2459 1.3140 1.3140 0.8297 0.8297 1.1408 1.1408 0.9316 0.8871 0.8871 0.7745 0.7745 0.7187 0.7187 0.4010 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22653.55474613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53705443 PAW double counting = 18973.94900589 -18829.52706793 entropy T*S EENTRO = 0.05641450 eigenvalues EBANDS = -2144.01676820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54730414 eV energy without entropy = -383.60371865 energy(sigma->0) = -383.56610898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5466129E-03 (-0.1680980E-04) number of electron 184.0000127 magnetization augmentation part 6.1636212 magnetization Broyden mixing: rms(total) = 0.11735E-02 rms(broyden)= 0.11645E-02 rms(prec ) = 0.14056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 7.4666 3.9930 2.3814 2.3814 1.2515 1.2515 1.2840 1.2840 1.1733 1.1733 0.8809 0.8809 0.7214 0.7214 0.8517 0.8517 0.8864 0.7493 0.7493 0.4010 0.3601 0.6171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22653.70387992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53711966 PAW double counting = 18975.26981587 -18830.84846808 entropy T*S EENTRO = 0.05659650 eigenvalues EBANDS = -2143.86783807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54785076 eV energy without entropy = -383.60444726 energy(sigma->0) = -383.56671626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1844906E-03 (-0.2548529E-05) number of electron 184.0000127 magnetization augmentation part 6.1635196 magnetization Broyden mixing: rms(total) = 0.10864E-02 rms(broyden)= 0.10851E-02 rms(prec ) = 0.13416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 7.6309 4.1175 2.4095 2.4095 1.2802 1.2802 1.1243 1.1243 1.2017 1.2017 1.1744 1.1744 1.0601 0.7419 0.7419 0.8257 0.8257 0.7563 0.7563 0.7354 0.7354 0.4010 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22653.71251635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53671530 PAW double counting = 18975.24887516 -18830.82765578 entropy T*S EENTRO = 0.05669596 eigenvalues EBANDS = -2143.85895282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54803525 eV energy without entropy = -383.60473121 energy(sigma->0) = -383.56693390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2723350E-03 (-0.8878225E-06) number of electron 184.0000127 magnetization augmentation part 6.1634895 magnetization Broyden mixing: rms(total) = 0.83275E-03 rms(broyden)= 0.83193E-03 rms(prec ) = 0.10817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 7.7892 4.4253 2.4217 2.4217 1.2279 1.2279 1.5206 1.5206 1.3228 1.3228 1.0299 1.0299 0.7536 0.7536 0.8236 0.8236 0.9891 0.9891 0.7539 0.7539 0.8030 0.6867 0.3601 0.4010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22653.75944167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53657296 PAW double counting = 18974.64874080 -18830.22749336 entropy T*S EENTRO = 0.05690419 eigenvalues EBANDS = -2143.81239377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54830758 eV energy without entropy = -383.60521177 energy(sigma->0) = -383.56727565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.3236485E-03 (-0.4608920E-05) number of electron 184.0000127 magnetization augmentation part 6.1635006 magnetization Broyden mixing: rms(total) = 0.10594E-02 rms(broyden)= 0.10552E-02 rms(prec ) = 0.12777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 7.7634 4.3375 2.4344 2.4344 1.2196 1.2196 1.4686 1.4686 1.3585 1.3585 1.0802 1.0802 0.7601 0.7601 1.0064 1.0064 0.8155 0.8155 0.7544 0.7544 0.7864 0.6896 0.4010 0.3601 0.6203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22653.74798325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53617841 PAW double counting = 18974.15212134 -18829.73089772 entropy T*S EENTRO = 0.05737416 eigenvalues EBANDS = -2143.82422746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54863123 eV energy without entropy = -383.60600539 energy(sigma->0) = -383.56775595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.2838205E-04 (-0.1426118E-05) number of electron 184.0000127 magnetization augmentation part 6.1635109 magnetization Broyden mixing: rms(total) = 0.13154E-02 rms(broyden)= 0.13148E-02 rms(prec ) = 0.15187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 7.7390 4.4237 2.4220 2.4220 0.9976 1.5870 1.5870 1.2226 1.2226 1.1292 1.1292 1.2122 1.2122 0.7623 0.7623 1.0540 1.0540 0.8114 0.8114 0.7454 0.7454 0.7752 0.6913 0.4010 0.3601 0.2225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22653.74979330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53635131 PAW double counting = 18974.12577562 -18829.70453234 entropy T*S EENTRO = 0.05729264 eigenvalues EBANDS = -2143.82250006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54860285 eV energy without entropy = -383.60589548 energy(sigma->0) = -383.56770039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.9441117E-05 (-0.2314047E-06) number of electron 184.0000127 magnetization augmentation part 6.1635109 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16306.76709768 -Hartree energ DENC = -22653.74569048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53623666 PAW double counting = 18974.03843135 -18829.61719136 entropy T*S EENTRO = 0.05724340 eigenvalues EBANDS = -2143.82644514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54861229 eV energy without entropy = -383.60585569 energy(sigma->0) = -383.56769342 -------------------------------------------------------------------------------------------------------- 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 -57.0445 2 -57.1333 3 -57.1756 4 -58.0050 5 -57.8780 6 -58.3467 7 -92.7410 8 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-23.8748 2.00000 7 -23.7195 2.00000 8 -23.2806 2.00000 9 -20.8050 2.00000 10 -20.6915 2.00000 11 -20.5503 2.00000 12 -20.5028 2.00000 13 -19.8089 2.00000 14 -19.7295 2.00000 15 -17.6373 2.00000 16 -17.1337 2.00000 17 -16.7463 2.00000 18 -16.6797 2.00000 19 -16.1660 2.00000 20 -15.8641 2.00000 21 -14.2455 2.00000 22 -13.8463 2.00000 23 -13.4718 2.00000 24 -13.0944 2.00000 25 -13.0031 2.00000 26 -12.9249 2.00000 27 -12.6558 2.00000 28 -12.5779 2.00000 29 -12.1988 2.00000 30 -12.0779 2.00000 31 -11.7871 2.00000 32 -11.6422 2.00000 33 -11.6189 2.00000 34 -11.5599 2.00000 35 -11.4602 2.00000 36 -11.3865 2.00000 37 -10.9513 2.00000 38 -10.5685 2.00000 39 -10.4538 2.00000 40 -10.4096 2.00000 41 -10.2088 2.00000 42 -10.1008 2.00000 43 -9.8603 2.00000 44 -9.7836 2.00000 45 -9.7647 2.00000 46 -9.7164 2.00000 47 -9.6298 2.00000 48 -9.5511 2.00000 49 -9.4883 2.00000 50 -9.4679 2.00000 51 -9.3051 2.00000 52 -9.1899 2.00000 53 -9.1553 2.00000 54 -9.0395 2.00000 55 -8.9212 2.00000 56 -8.8490 2.00000 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-.364E+01 0.513E+01 0.352E+01 -.262E-02 0.295E-04 -.112E-03 ----------------------------------------------------------------------------------------------- -.106E+03 -.522E+02 0.733E+01 0.220E-12 -.256E-12 0.256E-12 0.106E+03 0.522E+02 -.733E+01 -.196E+00 -.253E-01 -.369E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01547 11.42836 6.18464 -0.105119 -0.052064 0.073323 10.90136 9.19173 8.36307 -0.051885 0.017381 -0.030795 13.72351 9.96298 5.89728 -0.066394 -0.050517 -0.001747 18.75090 12.43438 5.26186 0.074479 0.061888 -0.033659 17.73912 10.54027 7.54905 0.021529 -0.007878 0.031473 19.07084 14.53713 7.57377 0.040454 0.014483 0.005592 10.32607 10.89612 7.84322 0.271311 0.051260 0.086986 12.85839 11.61198 6.12131 0.037973 -0.137840 -0.034877 7.16712 10.95262 8.35589 0.251237 0.140008 -0.117897 5.91611 9.22683 10.47804 0.032827 -0.054581 0.093305 6.60254 8.03868 7.73868 0.035309 -0.084467 0.003376 17.45034 11.20340 5.83039 0.021145 -0.009913 -0.043869 18.55794 14.20507 5.80828 0.009886 0.023489 0.006973 17.22387 8.69394 3.73397 -0.007873 -0.059542 -0.008769 16.29177 5.99718 4.72401 -0.038171 -0.025591 -0.095884 19.23612 6.61527 4.75219 -0.030265 0.027428 -0.016340 10.72775 12.03276 8.98296 -0.045705 -0.041509 -0.049899 8.68317 10.85749 7.73698 -0.393147 -0.019901 0.065055 13.26450 12.30386 7.60391 -0.015834 -0.022038 -0.031602 13.22573 12.64367 4.87023 -0.012539 0.002991 -0.040288 16.01327 12.04085 5.75949 -0.018436 -0.070531 0.026875 17.40188 9.91929 4.81252 0.017395 0.076974 0.053752 16.91322 14.51600 5.64019 0.011317 -0.000815 -0.022808 19.36683 15.20214 4.75686 0.087335 0.032128 0.009870 6.58603 9.39122 8.86628 -0.047020 -0.044538 -0.000144 6.42081 8.45658 6.08050 -0.036797 0.022638 0.016175 4.40315 10.00571 10.78403 -0.010342 -0.004352 -0.022363 17.59821 7.12961 4.37998 0.012432 0.022057 0.021520 20.46349 7.53870 3.98145 0.043443 0.052842 0.025330 15.57771 5.13054 3.41495 0.046604 0.065450 0.116182 10.72374 10.71290 5.39848 -0.035295 -0.005586 -0.019844 10.55873 12.39765 5.92639 -0.033352 0.035401 -0.010509 11.62593 12.39426 8.83334 -0.027276 -0.024223 0.007646 10.64250 8.42053 7.62084 0.009404 -0.004197 0.019333 10.42960 8.91274 9.31777 -0.003130 -0.010340 0.001901 11.99130 9.16852 8.51349 -0.014194 0.006852 0.004918 14.80801 10.11363 5.85959 -0.073185 -0.095659 -0.005635 13.41994 9.47993 4.95514 -0.023046 0.035136 0.000662 13.49945 9.26214 6.71415 -0.032759 0.010842 0.022562 14.19497 12.56783 7.69059 0.048829 -0.047601 -0.003509 14.16470 12.60713 4.61712 0.048836 -0.057394 -0.004985 7.12476 11.84095 9.55730 -0.029176 -0.011319 0.001848 6.30628 11.51739 7.27742 -0.020080 -0.011934 0.013547 5.71726 7.76414 10.69368 0.001838 0.020913 -0.003530 6.86430 9.81094 11.46834 -0.005561 -0.001965 -0.026606 7.90114 7.30464 7.82764 -0.031339 0.024701 0.007143 5.47332 7.14753 8.13969 0.003013 0.016114 -0.007127 7.23157 8.75578 5.54515 0.026560 0.007005 -0.015617 5.58314 8.93196 5.75233 0.002446 0.000304 -0.004851 4.38023 10.99854 11.00446 0.001867 0.022448 0.007486 3.56337 9.72970 10.27944 -0.005171 0.000261 0.002470 19.76568 12.08940 5.51791 0.030503 0.000347 0.034001 18.70241 12.44384 4.15838 0.007678 0.020025 -0.034046 16.17235 13.01803 5.69268 -0.087869 0.015344 -0.011289 18.69248 9.99504 7.61358 0.022158 -0.009247 -0.007645 16.94005 9.83896 7.83276 -0.024061 0.011546 -0.011807 17.75877 11.34610 8.29779 -0.000383 0.013402 0.012873 18.90621 15.59159 7.84600 0.021675 0.001685 0.009419 20.13643 14.30734 7.72182 0.026238 0.014953 0.045147 18.49373 13.92320 8.28284 0.010871 0.003546 -0.043966 16.56480 15.41896 5.59087 0.057851 0.018269 -0.005924 19.89970 15.91697 5.13550 0.034599 0.045401 -0.016410 15.79855 8.64397 3.29861 -0.032067 0.012379 -0.003496 18.10104 9.00351 2.57041 0.020006 0.024903 -0.005153 16.88785 4.97962 5.63916 0.011079 0.000427 0.008610 15.18410 6.75111 5.36993 -0.023750 0.013934 0.009094 19.51661 6.73339 6.21392 0.010332 0.007094 0.016040 19.35122 5.18754 4.32822 -0.016234 0.003463 -0.002507 20.87423 8.34890 4.43722 -0.014447 -0.033736 -0.024609 20.55696 7.59295 2.97125 -0.004303 0.006862 0.001037 14.90462 5.58697 2.80523 -0.018446 0.016616 -0.020772 16.09839 4.41817 2.91089 0.024191 -0.021914 -0.020745 ----------------------------------------------------------------------------------- total drift: -0.021076 -0.018599 0.000190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5486122907 eV energy without entropy= -383.6058556913 energy(sigma->0) = -383.56769342 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.501 0.013 2.185 2 0.672 1.504 0.017 2.193 3 0.673 1.506 0.017 2.196 4 0.671 1.495 0.013 2.179 5 0.672 1.506 0.017 2.195 6 0.671 1.506 0.017 2.194 7 0.667 0.961 0.335 1.962 8 0.673 0.962 0.316 1.951 9 0.674 0.965 0.274 1.913 10 0.679 0.982 0.236 1.897 11 0.680 0.980 0.236 1.896 12 0.664 0.960 0.337 1.961 13 0.673 0.960 0.318 1.950 14 0.671 0.964 0.277 1.912 15 0.678 0.980 0.236 1.894 16 0.679 0.979 0.239 1.897 17 1.244 2.948 0.011 4.203 18 1.233 2.980 0.004 4.218 19 1.244 2.945 0.010 4.199 20 1.247 2.941 0.011 4.199 21 1.245 2.953 0.010 4.207 22 1.230 2.988 0.004 4.221 23 1.237 2.966 0.009 4.213 24 1.245 2.946 0.011 4.202 25 0.977 2.188 0.006 3.171 26 0.962 2.238 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.195 0.006 3.175 29 0.959 2.245 0.013 3.217 30 0.963 2.237 0.014 3.213 31 0.160 0.002 0.000 0.162 32 0.159 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 0.164 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.153 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 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 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.144 0.006 0.000 0.150 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.82 3.04 91.95 total amount of memory used by VASP MPI-rank0 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 317.968 User time (sec): 312.722 System time (sec): 5.246 Elapsed time (sec): 318.089 Maximum memory used (kb): 2901856. Average memory used (kb): N/A Minor page faults: 247223 Major page faults: 0 Voluntary context switches: 4239