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 00:05:55 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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.356 0.440 0.559- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.631 0.641 0.349- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.422 0.562 0.409- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.231 0.527 0.559- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.649 0.350 0.315- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.350 0.582 0.600- 33 0.98 7 1.66 18 0.282 0.523 0.517- 9 1.64 7 1.65 19 0.435 0.597 0.508- 40 0.97 8 1.68 20 0.435 0.614 0.326- 41 0.98 8 1.66 21 0.537 0.614 0.381- 54 0.99 12 1.67 22 0.588 0.514 0.320- 14 1.64 12 1.64 23 0.570 0.745 0.374- 61 0.97 13 1.68 24 0.653 0.779 0.316- 62 0.97 13 1.66 25 0.212 0.450 0.593- 9 1.74 10 1.75 11 1.76 26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72 27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73 28 0.595 0.376 0.290- 14 1.73 16 1.76 15 1.76 29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72 30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72 31 0.350 0.516 0.361- 1 1.10 32 0.344 0.600 0.397- 1 1.10 33 0.380 0.600 0.591- 17 0.98 34 0.347 0.401 0.510- 2 1.10 35 0.340 0.426 0.623- 2 1.10 36 0.392 0.438 0.569- 2 1.10 37 0.489 0.492 0.391- 3 1.10 38 0.443 0.458 0.332- 3 1.10 39 0.447 0.446 0.449- 3 1.10 40 0.465 0.612 0.514- 19 0.97 41 0.467 0.616 0.315- 20 0.98 42 0.230 0.572 0.639- 9 1.50 43 0.202 0.556 0.487- 9 1.49 44 0.182 0.368 0.715- 10 1.49 45 0.221 0.470 0.766- 10 1.49 46 0.255 0.345 0.524- 11 1.49 47 0.175 0.337 0.544- 11 1.49 48 0.233 0.418 0.371- 26 1.02 49 0.178 0.426 0.385- 26 1.02 50 0.138 0.530 0.735- 27 1.02 51 0.111 0.466 0.687- 27 1.02 52 0.664 0.623 0.368- 4 1.10 53 0.630 0.642 0.276- 4 1.10 54 0.540 0.663 0.376- 21 0.99 55 0.631 0.520 0.504- 5 1.10 56 0.573 0.511 0.522- 5 1.10 57 0.600 0.587 0.551- 5 1.10 58 0.638 0.800 0.521- 6 1.10 59 0.679 0.735 0.512- 6 1.10 60 0.624 0.716 0.551- 6 1.10 61 0.560 0.790 0.371- 23 0.97 62 0.671 0.815 0.341- 24 0.97 63 0.534 0.452 0.218- 14 1.49 64 0.611 0.470 0.169- 14 1.49 65 0.571 0.269 0.374- 15 1.49 66 0.514 0.357 0.356- 15 1.49 67 0.658 0.356 0.412- 16 1.49 68 0.653 0.279 0.287- 16 1.49 69 0.703 0.437 0.294- 29 1.02 70 0.693 0.400 0.196- 29 1.02 71 0.505 0.300 0.185- 30 1.02 72 0.544 0.241 0.192- 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) 0.360018370 0.551472300 0.413633190 0.355662230 0.439600510 0.559057890 0.452896710 0.482036490 0.394595480 0.630820290 0.641161480 0.349319170 0.598775480 0.546725430 0.501608410 0.643337360 0.746728710 0.503002350 0.336619650 0.524807570 0.524373980 0.421651780 0.562307800 0.409288550 0.231247160 0.527432090 0.558669930 0.189160560 0.441218420 0.700160220 0.212150720 0.381877190 0.517743880 0.587742920 0.578724430 0.386787640 0.625153040 0.729707820 0.385829930 0.582092040 0.453912960 0.246628230 0.550976700 0.319452510 0.313292530 0.649180020 0.350369830 0.315001180 0.349872540 0.581588520 0.600352560 0.281810610 0.522980950 0.517340840 0.434589470 0.597282400 0.508151640 0.434674960 0.613677950 0.326137350 0.537453840 0.614372590 0.381278860 0.588478360 0.514140900 0.319572160 0.570330470 0.744504740 0.374280030 0.653018480 0.778994820 0.316000910 0.211642640 0.449505790 0.592808780 0.206124480 0.403154790 0.407384920 0.138741150 0.480221000 0.720371810 0.594587930 0.375708990 0.289683790 0.690246030 0.396540180 0.263828270 0.526994760 0.276231730 0.226272850 0.349984680 0.515725770 0.361362590 0.344377990 0.599804900 0.396658470 0.379720500 0.599989060 0.590754680 0.346918190 0.401038900 0.509706330 0.339923250 0.425816540 0.622747240 0.391979530 0.438396340 0.569020950 0.488957960 0.491676000 0.391457030 0.443293300 0.457780680 0.331598800 0.446742410 0.446488190 0.449109250 0.465333040 0.611866740 0.514344630 0.466652100 0.616387900 0.314875200 0.229596210 0.571800830 0.638880540 0.202451660 0.555735230 0.486962920 0.182463950 0.368092660 0.714523040 0.220711040 0.470389270 0.766293520 0.255480030 0.345262830 0.523542760 0.174596560 0.337100690 0.544324310 0.233104310 0.417642880 0.371242770 0.178088360 0.426379540 0.385102020 0.137960910 0.529815190 0.735400940 0.110698090 0.466481030 0.686834910 0.664218430 0.622864060 0.368106090 0.630081930 0.641995250 0.275685220 0.539746520 0.663437520 0.376406610 0.630892630 0.520173730 0.504335050 0.572678180 0.511193730 0.521966720 0.599695460 0.587257680 0.551222840 0.638074160 0.799511830 0.521210980 0.678932050 0.735341260 0.512408970 0.624353810 0.716189930 0.550788210 0.559901630 0.790364810 0.371429460 0.670861200 0.814752600 0.341096140 0.534457160 0.451891070 0.217990040 0.611317050 0.469883050 0.169206020 0.570945740 0.268719480 0.374380310 0.514233830 0.357391340 0.356455600 0.658443990 0.356464250 0.412470530 0.652949070 0.278970140 0.286870510 0.703454680 0.437393010 0.294160160 0.693195740 0.399546790 0.196456850 0.504906330 0.299609150 0.185327120 0.544497920 0.240873500 0.192377970 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) 0.36001837 0.55147230 0.41363319 0.35566223 0.43960051 0.55905789 0.45289671 0.48203649 0.39459548 0.63082029 0.64116148 0.34931917 0.59877548 0.54672543 0.50160841 0.64333736 0.74672871 0.50300235 0.33661965 0.52480757 0.52437398 0.42165178 0.56230780 0.40928855 0.23124716 0.52743209 0.55866993 0.18916056 0.44121842 0.70016022 0.21215072 0.38187719 0.51774388 0.58774292 0.57872443 0.38678764 0.62515304 0.72970782 0.38582993 0.58209204 0.45391296 0.24662823 0.55097670 0.31945251 0.31329253 0.64918002 0.35036983 0.31500118 0.34987254 0.58158852 0.60035256 0.28181061 0.52298095 0.51734084 0.43458947 0.59728240 0.50815164 0.43467496 0.61367795 0.32613735 0.53745384 0.61437259 0.38127886 0.58847836 0.51414090 0.31957216 0.57033047 0.74450474 0.37428003 0.65301848 0.77899482 0.31600091 0.21164264 0.44950579 0.59280878 0.20612448 0.40315479 0.40738492 0.13874115 0.48022100 0.72037181 0.59458793 0.37570899 0.28968379 0.69024603 0.39654018 0.26382827 0.52699476 0.27623173 0.22627285 0.34998468 0.51572577 0.36136259 0.34437799 0.59980490 0.39665847 0.37972050 0.59998906 0.59075468 0.34691819 0.40103890 0.50970633 0.33992325 0.42581654 0.62274724 0.39197953 0.43839634 0.56902095 0.48895796 0.49167600 0.39145703 0.44329330 0.45778068 0.33159880 0.44674241 0.44648819 0.44910925 0.46533304 0.61186674 0.51434463 0.46665210 0.61638790 0.31487520 0.22959621 0.57180083 0.63888054 0.20245166 0.55573523 0.48696292 0.18246395 0.36809266 0.71452304 0.22071104 0.47038927 0.76629352 0.25548003 0.34526283 0.52354276 0.17459656 0.33710069 0.54432431 0.23310431 0.41764288 0.37124277 0.17808836 0.42637954 0.38510202 0.13796091 0.52981519 0.73540094 0.11069809 0.46648103 0.68683491 0.66421843 0.62286406 0.36810609 0.63008193 0.64199525 0.27568522 0.53974652 0.66343752 0.37640661 0.63089263 0.52017373 0.50433505 0.57267818 0.51119373 0.52196672 0.59969546 0.58725768 0.55122284 0.63807416 0.79951183 0.52121098 0.67893205 0.73534126 0.51240897 0.62435381 0.71618993 0.55078821 0.55990163 0.79036481 0.37142946 0.67086120 0.81475260 0.34109614 0.53445716 0.45189107 0.21799004 0.61131705 0.46988305 0.16920602 0.57094574 0.26871948 0.37438031 0.51423383 0.35739134 0.35645560 0.65844399 0.35646425 0.41247053 0.65294907 0.27897014 0.28687051 0.70345468 0.43739301 0.29416016 0.69319574 0.39954679 0.19645685 0.50490633 0.29960915 0.18532712 0.54449792 0.24087350 0.19237797 position of ions in cartesian coordinates (Angst): 10.80055110 11.02944600 6.20449785 10.66986690 8.79201020 8.38586835 13.58690130 9.64072980 5.91893220 18.92460870 12.82322960 5.23978755 17.96326440 10.93450860 7.52412615 19.30012080 14.93457420 7.54503525 10.09858950 10.49615140 7.86560970 12.64955340 11.24615600 6.13932825 6.93741480 10.54864180 8.38004895 5.67481680 8.82436840 10.50240330 6.36452160 7.63754380 7.76615820 17.63228760 11.57448860 5.80181460 18.75459120 14.59415640 5.78744895 17.46276120 9.07825920 3.69942345 16.52930100 6.38905020 4.69938795 19.47540060 7.00739660 4.72501770 10.49617620 11.63177040 9.00528840 8.45431830 10.45961900 7.76011260 13.03768410 11.94564800 7.62227460 13.04024880 12.27355900 4.89206025 16.12361520 12.28745180 5.71918290 17.65435080 10.28281800 4.79358240 17.10991410 14.89009480 5.61420045 19.59055440 15.57989640 4.74001365 6.34927920 8.99011580 8.89213170 6.18373440 8.06309580 6.11077380 4.16223450 9.60442000 10.80557715 17.83763790 7.51417980 4.34525685 20.70738090 7.93080360 3.95742405 15.80984280 5.52463460 3.39409275 10.49954040 10.31451540 5.42043885 10.33133970 11.99609800 5.94987705 11.39161500 11.99978120 8.86132020 10.40754570 8.02077800 7.64559495 10.19769750 8.51633080 9.34120860 11.75938590 8.76792680 8.53531425 14.66873880 9.83352000 5.87185545 13.29879900 9.15561360 4.97398200 13.40227230 8.92976380 6.73663875 13.95999120 12.23733480 7.71516945 13.99956300 12.32775800 4.72312800 6.88788630 11.43601660 9.58320810 6.07354980 11.11470460 7.30444380 5.47391850 7.36185320 10.71784560 6.62133120 9.40778540 11.49440280 7.66440090 6.90525660 7.85314140 5.23789680 6.74201380 8.16486465 6.99312930 8.35285760 5.56864155 5.34265080 8.52759080 5.77653030 4.13882730 10.59630380 11.03101410 3.32094270 9.32962060 10.30252365 19.92655290 12.45728120 5.52159135 18.90245790 12.83990500 4.13527830 16.19239560 13.26875040 5.64609915 18.92677890 10.40347460 7.56502575 17.18034540 10.22387460 7.82950080 17.99086380 11.74515360 8.26834260 19.14222480 15.99023660 7.81816470 20.36796150 14.70682520 7.68613455 18.73061430 14.32379860 8.26182315 16.79704890 15.80729620 5.57144190 20.12583600 16.29505200 5.11644210 16.03371480 9.03782140 3.26985060 18.33951150 9.39766100 2.53809030 17.12837220 5.37438960 5.61570465 15.42701490 7.14782680 5.34683400 19.75331970 7.12928500 6.18705795 19.58847210 5.57940280 4.30305765 21.10364040 8.74786020 4.41240240 20.79587220 7.99093580 2.94685275 15.14718990 5.99218300 2.77990680 16.33493760 4.81747000 2.88566955 -------------------------------------------------------------------------------------------------------- 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 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2383 Maximum index for augmentation-charges 4259 (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 : 322 total energy-change (2. order) : 0.1509807E+04 (-0.4352192E+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 = 15584.29700624 -Hartree energ DENC = -21102.47180007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84944188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00124313 eigenvalues EBANDS = -1041.71680293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.80655418 eV energy without entropy = 1509.80779731 energy(sigma->0) = 1509.80696856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255421E+04 (-0.1178426E+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 = 15584.29700624 -Hartree energ DENC = -21102.47180007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84944188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03394647 eigenvalues EBANDS = -2297.17269925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.38584746 eV energy without entropy = 254.35190099 energy(sigma->0) = 254.37453197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087815E+03 (-0.6047211E+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 = 15584.29700624 -Hartree energ DENC = -21102.47180007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84944188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01892199 eigenvalues EBANDS = -2905.93917536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.39565313 eV energy without entropy = -354.41457512 energy(sigma->0) = -354.40196046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7882077E+02 (-0.7849302E+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 = 15584.29700624 -Hartree energ DENC = -21102.47180007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84944188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03357848 eigenvalues EBANDS = -2984.77460679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21642806 eV energy without entropy = -433.25000655 energy(sigma->0) = -433.22762089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1859765E+01 (-0.1856649E+01) number of electron 183.9999932 magnetization augmentation part 8.2883913 magnetization Broyden mixing: rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01 rms(prec ) = 0.44200E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21102.47180007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84944188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03382613 eigenvalues EBANDS = -2986.63461948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07619312 eV energy without entropy = -435.11001924 energy(sigma->0) = -435.08746849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4587332E+02 (-0.1489562E+02) number of electron 183.9999949 magnetization augmentation part 6.4045248 magnetization Broyden mixing: rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 1.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21528.50302285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.16457181 PAW double counting = 10127.07295130 -9981.57935676 entropy T*S EENTRO = 0.04313057 eigenvalues EBANDS = -2534.93985791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20287200 eV energy without entropy = -389.24600257 energy(sigma->0) = -389.21724886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3456392E+01 (-0.1251218E+01) number of electron 183.9999951 magnetization augmentation part 6.1090011 magnetization Broyden mixing: rms(total) = 0.10369E+01 rms(broyden)= 0.10366E+01 rms(prec ) = 0.10615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 1.2906 1.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21668.56079738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.37264079 PAW double counting = 15047.39741280 -14902.63587998 entropy T*S EENTRO = 0.04653775 eigenvalues EBANDS = -2398.90510545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74647962 eV energy without entropy = -385.79301738 energy(sigma->0) = -385.76199221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1431717E+01 (-0.1833942E+00) number of electron 183.9999950 magnetization augmentation part 6.2055043 magnetization Broyden mixing: rms(total) = 0.41786E+00 rms(broyden)= 0.41782E+00 rms(prec ) = 0.43614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 2.3231 1.0837 1.0837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21740.03188278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33492083 PAW double counting = 17259.52315723 -17114.98152972 entropy T*S EENTRO = 0.04648104 eigenvalues EBANDS = -2329.74462117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31476273 eV energy without entropy = -384.36124377 energy(sigma->0) = -384.33025641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5603125E+00 (-0.5987417E-01) number of electron 183.9999950 magnetization augmentation part 6.1727134 magnetization Broyden mixing: rms(total) = 0.88264E-01 rms(broyden)= 0.88202E-01 rms(prec ) = 0.10793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4271 2.2639 1.0491 1.0491 1.3463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21825.20068694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.69868692 PAW double counting = 18986.78017235 -18842.55632349 entropy T*S EENTRO = 0.04889167 eigenvalues EBANDS = -2248.06390257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.75445023 eV energy without entropy = -383.80334191 energy(sigma->0) = -383.77074746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.4237551E-01 (-0.1094605E-01) number of electron 183.9999952 magnetization augmentation part 6.1632438 magnetization Broyden mixing: rms(total) = 0.81486E-01 rms(broyden)= 0.81340E-01 rms(prec ) = 0.97660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 2.2371 1.4840 1.0522 1.0522 0.4943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21845.65476944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12706638 PAW double counting = 18985.58556902 -18841.29312545 entropy T*S EENTRO = 0.05298984 eigenvalues EBANDS = -2228.06851691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71207472 eV energy without entropy = -383.76506456 energy(sigma->0) = -383.72973800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1591281E-01 (-0.1243388E-01) number of electron 183.9999951 magnetization augmentation part 6.1616116 magnetization Broyden mixing: rms(total) = 0.72301E-01 rms(broyden)= 0.71989E-01 rms(prec ) = 0.87827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 2.1014 2.1014 1.1360 1.1360 0.9414 0.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21854.04071195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27375789 PAW double counting = 18984.39497395 -18840.07122140 entropy T*S EENTRO = 0.05117256 eigenvalues EBANDS = -2219.84284480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69616191 eV energy without entropy = -383.74733447 energy(sigma->0) = -383.71321943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2649748E-01 (-0.6138179E-02) number of electron 183.9999951 magnetization augmentation part 6.1651067 magnetization Broyden mixing: rms(total) = 0.33694E-01 rms(broyden)= 0.33503E-01 rms(prec ) = 0.47811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.4231 2.4231 1.1085 1.1085 0.9335 0.9335 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21872.34329451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59677405 PAW double counting = 18985.75339199 -18841.36572127 entropy T*S EENTRO = 0.05100350 eigenvalues EBANDS = -2201.90053001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66966443 eV energy without entropy = -383.72066793 energy(sigma->0) = -383.68666560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5404541E-02 (-0.2571661E-02) number of electron 183.9999951 magnetization augmentation part 6.1619009 magnetization Broyden mixing: rms(total) = 0.40636E-01 rms(broyden)= 0.40506E-01 rms(prec ) = 0.50034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 2.6205 2.6205 1.0765 1.0765 1.0251 0.9617 0.3816 0.2629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21887.93518952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86592432 PAW double counting = 18980.54233189 -18836.12783846 entropy T*S EENTRO = 0.05292974 eigenvalues EBANDS = -2186.60112970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66425989 eV energy without entropy = -383.71718963 energy(sigma->0) = -383.68190314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3489472E-02 (-0.1125156E-02) number of electron 183.9999951 magnetization augmentation part 6.1598857 magnetization Broyden mixing: rms(total) = 0.16926E-01 rms(broyden)= 0.16868E-01 rms(prec ) = 0.26147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 3.1171 2.5209 1.1452 1.1452 0.9867 0.9796 0.9796 0.4221 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21896.03250932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98865975 PAW double counting = 18972.94263511 -18828.51476758 entropy T*S EENTRO = 0.05262898 eigenvalues EBANDS = -2178.63612919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66077042 eV energy without entropy = -383.71339940 energy(sigma->0) = -383.67831341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8996079E-02 (-0.8890286E-03) number of electron 183.9999951 magnetization augmentation part 6.1593336 magnetization Broyden mixing: rms(total) = 0.19092E-01 rms(broyden)= 0.19026E-01 rms(prec ) = 0.24273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 3.5634 2.5021 1.5274 1.3105 1.0405 1.0405 1.0172 0.6565 0.4831 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21907.83104417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10098850 PAW double counting = 18947.67000864 -18803.22817274 entropy T*S EENTRO = 0.05411605 eigenvalues EBANDS = -2166.97437462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66976650 eV energy without entropy = -383.72388255 energy(sigma->0) = -383.68780518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1096459E-01 (-0.9097007E-03) number of electron 183.9999951 magnetization augmentation part 6.1569418 magnetization Broyden mixing: rms(total) = 0.11892E-01 rms(broyden)= 0.11816E-01 rms(prec ) = 0.15227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 3.9577 2.5105 2.0277 1.0691 1.0756 1.0756 0.9180 0.9180 0.5107 0.5107 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21917.14188277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17761053 PAW double counting = 18935.28471514 -18790.84329036 entropy T*S EENTRO = 0.05751049 eigenvalues EBANDS = -2157.75410595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68073109 eV energy without entropy = -383.73824158 energy(sigma->0) = -383.69990125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6850824E-02 (-0.3266938E-03) number of electron 183.9999951 magnetization augmentation part 6.1572745 magnetization Broyden mixing: rms(total) = 0.84834E-02 rms(broyden)= 0.84706E-02 rms(prec ) = 0.11190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 4.3655 2.4606 2.3402 1.0408 1.0408 1.1160 1.1160 1.0263 0.5859 0.5859 0.4817 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21921.79865197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20263912 PAW double counting = 18930.04148606 -18785.59892625 entropy T*S EENTRO = 0.05927318 eigenvalues EBANDS = -2153.13211389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68758191 eV energy without entropy = -383.74685510 energy(sigma->0) = -383.70733964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6426303E-02 (-0.1320838E-03) number of electron 183.9999951 magnetization augmentation part 6.1579609 magnetization Broyden mixing: rms(total) = 0.76769E-02 rms(broyden)= 0.76636E-02 rms(prec ) = 0.10071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 4.5387 2.4002 2.4002 1.0098 1.0098 1.0764 1.0764 1.0291 0.7030 0.7030 0.2644 0.4947 0.4947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21925.00726918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21373517 PAW double counting = 18931.63191782 -18787.18851915 entropy T*S EENTRO = 0.06179008 eigenvalues EBANDS = -2149.94437479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69400822 eV energy without entropy = -383.75579830 energy(sigma->0) = -383.71460491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2301968E-02 (-0.8346426E-04) number of electron 183.9999951 magnetization augmentation part 6.1580668 magnetization Broyden mixing: rms(total) = 0.78281E-02 rms(broyden)= 0.78204E-02 rms(prec ) = 0.10156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 4.5365 2.4244 2.3653 0.9904 0.9904 1.0737 1.0737 1.0416 0.7120 0.7120 0.4814 0.4814 0.2644 0.1478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21925.92514137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21430167 PAW double counting = 18932.95381963 -18788.50965944 entropy T*S EENTRO = 0.06320275 eigenvalues EBANDS = -2149.03154525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69631019 eV energy without entropy = -383.75951293 energy(sigma->0) = -383.71737777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3314773E-03 (-0.9078972E-05) number of electron 183.9999951 magnetization augmentation part 6.1579861 magnetization Broyden mixing: rms(total) = 0.78950E-02 rms(broyden)= 0.78942E-02 rms(prec ) = 0.10250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 4.6115 2.4240 2.4240 0.6800 1.0650 1.0650 1.0518 0.9943 0.9943 0.7254 0.7254 0.2644 0.5094 0.5094 0.4719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21926.02709086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21408982 PAW double counting = 18933.19198846 -18788.74771474 entropy T*S EENTRO = 0.06341578 eigenvalues EBANDS = -2148.93004197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69664166 eV energy without entropy = -383.76005745 energy(sigma->0) = -383.71778026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) : 0.7497040E-03 (-0.2827914E-05) number of electron 183.9999951 magnetization augmentation part 6.1579133 magnetization Broyden mixing: rms(total) = 0.81044E-02 rms(broyden)= 0.81037E-02 rms(prec ) = 0.10294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 4.7534 2.5900 2.4311 2.4311 1.1525 1.0523 1.0523 0.9527 0.9527 0.8520 0.8520 0.2644 0.5081 0.5081 0.5431 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21925.87224507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21451785 PAW double counting = 18931.85050025 -18787.40664614 entropy T*S EENTRO = 0.06273753 eigenvalues EBANDS = -2149.08346822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69589196 eV energy without entropy = -383.75862949 energy(sigma->0) = -383.71680447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.1449473E-02 (-0.4844030E-04) number of electron 183.9999951 magnetization augmentation part 6.1578808 magnetization Broyden mixing: rms(total) = 0.85601E-02 rms(broyden)= 0.85493E-02 rms(prec ) = 0.10283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 5.2163 4.0255 2.5222 2.4214 1.3151 1.0821 1.0821 1.1448 1.1448 0.6920 0.6920 0.8193 0.8193 0.2644 0.5742 0.5742 0.5028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21925.33954677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21385476 PAW double counting = 18929.59097088 -18785.14687237 entropy T*S EENTRO = 0.06013039 eigenvalues EBANDS = -2149.61169121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69444249 eV energy without entropy = -383.75457288 energy(sigma->0) = -383.71448595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.3608774E-02 (-0.2185553E-03) number of electron 183.9999951 magnetization augmentation part 6.1576859 magnetization Broyden mixing: rms(total) = 0.70332E-02 rms(broyden)= 0.70111E-02 rms(prec ) = 0.83842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 5.0722 5.4355 2.6591 2.4352 1.2099 1.2099 1.1641 1.0608 1.0608 0.9104 0.9104 0.7221 0.7221 0.2644 0.5929 0.5929 0.5142 0.5142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21925.87491667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21249740 PAW double counting = 18930.83787573 -18786.39165804 entropy T*S EENTRO = 0.05628438 eigenvalues EBANDS = -2149.07684589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69805126 eV energy without entropy = -383.75433564 energy(sigma->0) = -383.71681272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.1423206E-02 (-0.1441361E-03) number of electron 183.9999951 magnetization augmentation part 6.1575356 magnetization Broyden mixing: rms(total) = 0.75269E-02 rms(broyden)= 0.75192E-02 rms(prec ) = 0.88495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 5.4327 4.5705 2.6359 2.4482 1.2077 1.2077 1.1560 1.0586 1.0586 0.9291 0.9291 0.7164 0.7164 0.2644 0.6043 0.6043 0.5217 0.5217 0.3253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21925.65728892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20971481 PAW double counting = 18930.07754614 -18785.63132851 entropy T*S EENTRO = 0.05390244 eigenvalues EBANDS = -2149.29073226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69947447 eV energy without entropy = -383.75337691 energy(sigma->0) = -383.71744195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1536397E-03 (-0.6649060E-04) number of electron 183.9999951 magnetization augmentation part 6.1577890 magnetization Broyden mixing: rms(total) = 0.71428E-02 rms(broyden)= 0.71412E-02 rms(prec ) = 0.85268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 5.5617 2.6131 2.6131 2.6836 2.4492 1.2630 1.2630 1.1508 1.0470 1.0470 0.9709 0.9709 0.7059 0.7059 0.2644 0.6126 0.6126 0.5698 0.5218 0.4868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21926.10881763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21201824 PAW double counting = 18931.32080801 -18786.87457722 entropy T*S EENTRO = 0.05540799 eigenvalues EBANDS = -2148.84317933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69962811 eV energy without entropy = -383.75503609 energy(sigma->0) = -383.71809743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.4572888E-03 (-0.8930507E-04) number of electron 183.9999951 magnetization augmentation part 6.1577699 magnetization Broyden mixing: rms(total) = 0.73783E-02 rms(broyden)= 0.73714E-02 rms(prec ) = 0.87969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 5.6620 4.2009 4.2009 2.6825 2.4831 1.3126 1.3126 1.1410 1.0305 1.0305 1.0119 1.0119 0.7170 0.7170 0.2644 0.6642 0.6642 0.6225 0.6225 0.5110 0.5325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21926.89426527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21506321 PAW double counting = 18933.57311787 -18789.12811764 entropy T*S EENTRO = 0.05819618 eigenvalues EBANDS = -2148.06279158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70008539 eV energy without entropy = -383.75828157 energy(sigma->0) = -383.71948412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) : 0.1241836E-02 (-0.4324526E-03) number of electron 183.9999951 magnetization augmentation part 6.1576247 magnetization Broyden mixing: rms(total) = 0.12183E-01 rms(broyden)= 0.12136E-01 rms(prec ) = 0.13653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 5.7380 3.6098 2.6390 2.5409 1.7024 1.7024 1.3430 1.3430 1.0240 1.0240 1.1261 1.0275 1.0275 0.7315 0.7315 0.2644 0.7192 0.7192 0.6353 0.6353 0.5109 0.5202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21928.68694679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22325512 PAW double counting = 18939.68411246 -18795.24271174 entropy T*S EENTRO = 0.06510122 eigenvalues EBANDS = -2146.28036567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69884356 eV energy without entropy = -383.76394478 energy(sigma->0) = -383.72054397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.5975777E-02 (-0.7136053E-03) number of electron 183.9999951 magnetization augmentation part 6.1571884 magnetization Broyden mixing: rms(total) = 0.59752E-02 rms(broyden)= 0.58478E-02 rms(prec ) = 0.68534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6154 7.6688 6.3531 2.9840 2.3331 1.5743 1.5743 2.0176 1.2612 1.2612 0.9907 0.9907 0.9959 0.9959 0.7385 0.7385 0.7814 0.7814 0.2644 0.6240 0.6240 0.5672 0.5300 0.5030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21926.63961643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20845584 PAW double counting = 18936.43208882 -18791.98485997 entropy T*S EENTRO = 0.05383282 eigenvalues EBANDS = -2148.31343226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70481934 eV energy without entropy = -383.75865216 energy(sigma->0) = -383.72276361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.8232024E-02 (-0.1413703E-02) number of electron 183.9999951 magnetization augmentation part 6.1582015 magnetization Broyden mixing: rms(total) = 0.16495E-01 rms(broyden)= 0.16485E-01 rms(prec ) = 0.17991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6180 8.8254 6.3998 3.0508 2.2931 2.1278 1.6314 1.6314 1.2209 1.2209 1.0501 1.0501 0.9981 0.9981 0.7483 0.7483 0.7560 0.7560 0.2644 0.6222 0.6222 0.5721 0.5237 0.4999 0.2201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21925.94326841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18913533 PAW double counting = 18936.75585913 -18792.30374157 entropy T*S EENTRO = 0.05103682 eigenvalues EBANDS = -2149.00078450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71305136 eV energy without entropy = -383.76408818 energy(sigma->0) = -383.73006363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1788663E-02 (-0.4427274E-03) number of electron 183.9999951 magnetization augmentation part 6.1584349 magnetization Broyden mixing: rms(total) = 0.22731E-01 rms(broyden)= 0.22729E-01 rms(prec ) = 0.24618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 7.2257 6.4546 3.0784 2.3020 2.1153 1.5931 1.5931 1.2467 1.2467 1.0422 1.0422 0.9984 0.9984 0.7336 0.7336 0.7198 0.7198 0.2644 0.6100 0.6100 0.5441 0.5441 0.5034 0.2821 0.3491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21925.46104917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18558417 PAW double counting = 18936.20701338 -18791.75459974 entropy T*S EENTRO = 0.05074399 eigenvalues EBANDS = -2149.48124449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71484002 eV energy without entropy = -383.76558401 energy(sigma->0) = -383.73175468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2218087E-02 (-0.1950925E-03) number of electron 183.9999951 magnetization augmentation part 6.1584593 magnetization Broyden mixing: rms(total) = 0.18362E-01 rms(broyden)= 0.18361E-01 rms(prec ) = 0.19630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4843 6.5051 6.8302 3.2957 2.2614 2.2614 1.2768 1.1515 1.1515 1.2185 1.2185 1.1469 1.1469 1.0469 1.0469 0.7228 0.7228 0.7857 0.7857 0.2644 0.6362 0.6362 0.5949 0.5137 0.4954 0.4377 0.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21926.71479360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19012952 PAW double counting = 18938.79976745 -18794.34857358 entropy T*S EENTRO = 0.05183789 eigenvalues EBANDS = -2148.22970145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71262193 eV energy without entropy = -383.76445983 energy(sigma->0) = -383.72990123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3031514E-02 (-0.1255087E-03) number of electron 183.9999951 magnetization augmentation part 6.1582040 magnetization Broyden mixing: rms(total) = 0.18215E-01 rms(broyden)= 0.18215E-01 rms(prec ) = 0.19355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 6.9752 3.7368 3.7368 3.2643 2.2283 2.2283 0.9552 0.9552 1.3143 1.3143 1.0815 1.0815 1.1340 1.1340 0.7056 0.7056 0.8110 0.8110 0.5490 0.5490 0.2644 0.6155 0.6155 0.5305 0.5305 0.5017 0.4342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21926.74235406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18537337 PAW double counting = 18936.60660817 -18792.15294348 entropy T*S EENTRO = 0.05149458 eigenvalues EBANDS = -2148.20254387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71565345 eV energy without entropy = -383.76714803 energy(sigma->0) = -383.73281831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) : 0.1010598E-02 (-0.1969415E-03) number of electron 183.9999951 magnetization augmentation part 6.1582130 magnetization Broyden mixing: rms(total) = 0.15703E-01 rms(broyden)= 0.15702E-01 rms(prec ) = 0.16486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4447 7.0465 4.2028 4.2028 3.2291 2.1772 2.1772 1.3905 1.3905 0.9073 0.9073 1.0971 1.0971 1.1325 1.1325 0.7534 0.7534 0.8190 0.8190 0.6104 0.6104 0.2644 0.6270 0.6270 0.5849 0.5181 0.4978 0.4388 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21927.86346020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18962833 PAW double counting = 18935.96018656 -18791.50761665 entropy T*S EENTRO = 0.05400393 eigenvalues EBANDS = -2147.08609666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71464285 eV energy without entropy = -383.76864678 energy(sigma->0) = -383.73264416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) : 0.9880913E-03 (-0.5863009E-03) number of electron 183.9999951 magnetization augmentation part 6.1579269 magnetization Broyden mixing: rms(total) = 0.13638E-01 rms(broyden)= 0.13615E-01 rms(prec ) = 0.14589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 7.1911 4.6284 4.6284 3.3326 2.2121 2.2121 1.3561 1.3561 0.8914 0.8914 1.0619 1.0619 1.0973 1.0973 0.8058 0.8058 0.7400 0.7400 0.8037 0.8037 0.2644 0.6339 0.6339 0.5056 0.5056 0.5721 0.5087 0.5104 0.5104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21929.23019046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19589377 PAW double counting = 18937.86839075 -18793.41869190 entropy T*S EENTRO = 0.06073713 eigenvalues EBANDS = -2145.72850588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71365476 eV energy without entropy = -383.77439189 energy(sigma->0) = -383.73390047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) : 0.1800598E-02 (-0.6671414E-03) number of electron 183.9999951 magnetization augmentation part 6.1576736 magnetization Broyden mixing: rms(total) = 0.82527E-02 rms(broyden)= 0.82132E-02 rms(prec ) = 0.89106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 7.2450 4.7779 4.7779 3.4486 2.2213 2.2213 1.4406 1.4406 0.8941 0.8941 1.0956 1.0956 1.0176 1.0176 0.8176 0.8176 0.7141 0.7141 0.8643 0.7204 0.7204 0.2644 0.6256 0.6256 0.6370 0.5434 0.5077 0.4210 0.4210 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21930.76399113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19974657 PAW double counting = 18941.03675522 -18796.59012808 entropy T*S EENTRO = 0.06522348 eigenvalues EBANDS = -2144.19817205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71185416 eV energy without entropy = -383.77707764 energy(sigma->0) = -383.73359532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1804424E-02 (-0.5961400E-03) number of electron 183.9999951 magnetization augmentation part 6.1561129 magnetization Broyden mixing: rms(total) = 0.21402E-01 rms(broyden)= 0.21347E-01 rms(prec ) = 0.23686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 7.2553 4.7318 4.7318 3.4677 2.2342 2.2342 1.4212 1.4212 0.8912 0.8912 1.0896 1.0896 1.0171 1.0171 0.8452 0.8452 0.7154 0.7154 0.8462 0.7169 0.7169 0.6609 0.6272 0.6272 0.5355 0.5080 0.2644 0.4212 0.4212 0.0950 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.56540413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20177562 PAW double counting = 18943.15302406 -18798.70755738 entropy T*S EENTRO = 0.06396398 eigenvalues EBANDS = -2143.39817257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71365859 eV energy without entropy = -383.77762256 energy(sigma->0) = -383.73497991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.7068091E-03 (-0.3190558E-03) number of electron 183.9999951 magnetization augmentation part 6.1564162 magnetization Broyden mixing: rms(total) = 0.11436E-01 rms(broyden)= 0.11422E-01 rms(prec ) = 0.12200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 7.3402 4.7299 4.7299 3.5082 2.2704 2.2704 1.3884 1.3884 0.8793 0.8793 0.9395 0.9395 1.0599 1.0599 0.9784 0.9784 0.9518 0.6999 0.6999 0.6911 0.6911 0.6540 0.6235 0.6235 0.5334 0.5088 0.2644 0.4380 0.4380 0.2372 0.2372 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.25195639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20018504 PAW double counting = 18942.87569586 -18798.42978082 entropy T*S EENTRO = 0.06446562 eigenvalues EBANDS = -2143.71027291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71295178 eV energy without entropy = -383.77741739 energy(sigma->0) = -383.73444032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3446192E-03 (-0.1985831E-04) number of electron 183.9999951 magnetization augmentation part 6.1566035 magnetization Broyden mixing: rms(total) = 0.97640E-02 rms(broyden)= 0.97633E-02 rms(prec ) = 0.10614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 7.3777 4.7212 4.7212 3.4986 2.2408 2.2408 1.4640 1.4640 0.8712 0.8712 0.9465 0.9465 1.0136 1.0136 0.9577 0.9577 0.9599 0.6940 0.6940 0.7347 0.7347 0.6549 0.6295 0.6295 0.5406 0.5078 0.2644 0.4300 0.4300 0.4134 0.4134 0.3192 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.33813793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19927327 PAW double counting = 18942.89280734 -18798.44618208 entropy T*S EENTRO = 0.06441731 eigenvalues EBANDS = -2143.62418613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71329640 eV energy without entropy = -383.77771371 energy(sigma->0) = -383.73476883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2589501E-03 (-0.6502078E-05) number of electron 183.9999951 magnetization augmentation part 6.1567736 magnetization Broyden mixing: rms(total) = 0.78783E-02 rms(broyden)= 0.78778E-02 rms(prec ) = 0.86813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 7.4334 4.6910 4.6910 3.4728 2.3386 2.0095 2.0095 0.9327 0.9327 1.0684 1.0684 1.2473 1.2473 1.0462 1.0462 1.0984 0.7175 0.7175 0.7465 0.7465 0.7843 0.6934 0.6934 0.6721 0.6180 0.6180 0.5763 0.2644 0.5186 0.5031 0.3079 0.3079 0.3750 0.3750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.37834010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19855429 PAW double counting = 18942.06708338 -18797.61973411 entropy T*S EENTRO = 0.06444329 eigenvalues EBANDS = -2143.58427394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71355535 eV energy without entropy = -383.77799864 energy(sigma->0) = -383.73503644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1385587E-02 (-0.1470403E-03) number of electron 183.9999951 magnetization augmentation part 6.1563990 magnetization Broyden mixing: rms(total) = 0.17002E-01 rms(broyden)= 0.16987E-01 rms(prec ) = 0.19192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 7.7935 4.8394 4.8394 3.8874 2.6992 2.6992 2.4328 0.9314 0.9314 1.1200 1.1200 1.1700 1.1700 1.1799 1.1799 0.9018 0.9018 1.1074 0.7163 0.7163 0.8216 0.8216 0.6382 0.6382 0.5801 0.5801 0.6064 0.6064 0.2644 0.5279 0.5072 0.3200 0.3200 0.3611 0.3611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.79962070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19852605 PAW double counting = 18940.63865615 -18796.19088815 entropy T*S EENTRO = 0.06396913 eigenvalues EBANDS = -2143.16429525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71494093 eV energy without entropy = -383.77891007 energy(sigma->0) = -383.73626398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.9555284E-03 (-0.2828028E-02) number of electron 183.9999951 magnetization augmentation part 6.1582036 magnetization Broyden mixing: rms(total) = 0.15535E-01 rms(broyden)= 0.15457E-01 rms(prec ) = 0.16464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 8.0570 4.8290 4.8290 4.2791 2.6208 2.6208 2.3337 0.9266 0.9266 1.2979 1.2979 1.1183 1.1183 1.1019 1.1019 0.8943 0.8943 1.0495 0.8983 0.8983 0.7164 0.7164 0.6036 0.6036 0.6282 0.6282 0.6212 0.6212 0.5317 0.5071 0.2644 0.3192 0.3192 0.3667 0.3667 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21930.72808998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18848299 PAW double counting = 18936.08929850 -18791.63748054 entropy T*S EENTRO = 0.06507131 eigenvalues EBANDS = -2144.23189058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71589646 eV energy without entropy = -383.78096777 energy(sigma->0) = -383.73758690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.8504105E-04 (-0.1360314E-03) number of electron 183.9999951 magnetization augmentation part 6.1583695 magnetization Broyden mixing: rms(total) = 0.17987E-01 rms(broyden)= 0.17983E-01 rms(prec ) = 0.18934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 8.1554 4.7631 4.7631 4.4447 2.6513 2.6513 2.3039 1.3409 1.3409 0.9194 0.9194 1.1133 1.1133 1.1071 1.1071 1.1172 0.9157 0.9157 0.9135 0.9135 0.6965 0.6965 0.6483 0.6483 0.6141 0.6141 0.6102 0.6102 0.5377 0.5073 0.2644 0.3149 0.3149 0.3636 0.3636 0.3557 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21930.95883107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18866125 PAW double counting = 18936.17846772 -18791.72687571 entropy T*S EENTRO = 0.06532213 eigenvalues EBANDS = -2144.00126757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71581142 eV energy without entropy = -383.78113355 energy(sigma->0) = -383.73758546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.5474581E-03 (-0.5517106E-04) number of electron 183.9999951 magnetization augmentation part 6.1576705 magnetization Broyden mixing: rms(total) = 0.10760E-01 rms(broyden)= 0.10750E-01 rms(prec ) = 0.10978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 8.2346 4.7289 4.7289 4.4981 2.7786 2.7786 2.2282 1.4950 1.4950 1.1282 1.1282 0.9150 0.9150 1.2884 1.0475 1.0475 0.8873 0.8873 0.8965 0.8965 0.6632 0.6632 0.6898 0.6898 0.6184 0.6184 0.6005 0.6005 0.5365 0.5080 0.2644 0.4594 0.4594 0.3178 0.3178 0.3889 0.3701 0.3701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.48221664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19134067 PAW double counting = 18936.90235254 -18792.45160868 entropy T*S EENTRO = 0.06481385 eigenvalues EBANDS = -2143.47865752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71526396 eV energy without entropy = -383.78007781 energy(sigma->0) = -383.73686858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.5007252E-03 (-0.2169471E-03) number of electron 183.9999951 magnetization augmentation part 6.1571835 magnetization Broyden mixing: rms(total) = 0.12701E-01 rms(broyden)= 0.12669E-01 rms(prec ) = 0.14161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 8.2708 4.6887 4.6887 4.4696 2.9338 2.9338 2.2693 1.5236 1.5236 1.1437 1.1437 0.9162 0.9162 1.3352 1.0369 1.0369 0.8800 0.8800 0.9257 0.9257 0.6409 0.6409 0.6623 0.6623 0.6182 0.6182 0.6185 0.6185 0.5241 0.5241 0.5344 0.5073 0.2644 0.3188 0.3188 0.3875 0.3875 0.3562 0.3562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.83488249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19197554 PAW double counting = 18936.73474489 -18792.28435114 entropy T*S EENTRO = 0.06412224 eigenvalues EBANDS = -2143.12608557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71576469 eV energy without entropy = -383.77988693 energy(sigma->0) = -383.73713877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3976536E-03 (-0.8406478E-04) number of electron 183.9999951 magnetization augmentation part 6.1567179 magnetization Broyden mixing: rms(total) = 0.18191E-01 rms(broyden)= 0.18178E-01 rms(prec ) = 0.20655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 8.2896 4.6998 4.6998 4.4425 2.9426 2.9426 2.2361 1.7695 1.4137 1.4137 1.1462 1.1462 0.9181 0.9181 1.0534 1.0534 0.8794 0.8794 0.9181 0.9181 0.6468 0.6468 0.6555 0.6555 0.5629 0.5629 0.6153 0.6153 0.6111 0.6111 0.2644 0.5356 0.5075 0.3180 0.3180 0.3983 0.3983 0.3960 0.3642 0.3642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.96610340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19255320 PAW double counting = 18936.72255314 -18792.27280731 entropy T*S EENTRO = 0.06391189 eigenvalues EBANDS = -2142.99498170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71616234 eV energy without entropy = -383.78007423 energy(sigma->0) = -383.73746630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5148415E-03 (-0.4052180E-04) number of electron 183.9999951 magnetization augmentation part 6.1569159 magnetization Broyden mixing: rms(total) = 0.12875E-01 rms(broyden)= 0.12872E-01 rms(prec ) = 0.14594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 8.4877 4.9531 4.7362 4.7362 2.8028 2.5084 1.9311 1.9311 1.1731 1.1731 1.3653 1.3653 0.9196 0.9196 1.1491 1.1491 0.9472 0.9472 0.9821 0.8799 0.8799 0.6642 0.6642 0.7569 0.7569 0.6110 0.6110 0.5427 0.5427 0.6272 0.6272 0.6154 0.2644 0.5385 0.5069 0.3180 0.3180 0.4102 0.4102 0.3595 0.3595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.81935642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19203155 PAW double counting = 18936.33324646 -18791.88343368 entropy T*S EENTRO = 0.06409724 eigenvalues EBANDS = -2143.14094447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71564750 eV energy without entropy = -383.77974474 energy(sigma->0) = -383.73701324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.6666415E-04 (-0.1933095E-04) number of electron 183.9999951 magnetization augmentation part 6.1569812 magnetization Broyden mixing: rms(total) = 0.97739E-02 rms(broyden)= 0.97694E-02 rms(prec ) = 0.10999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 8.4015 5.0114 4.7601 4.7601 2.6906 2.5456 1.8003 1.8003 1.7745 1.7745 1.1311 1.1311 0.9192 0.9192 1.1139 1.1139 1.1629 1.1629 0.8382 0.8382 0.8959 0.8959 0.6490 0.6490 0.5814 0.5814 0.6074 0.6074 0.6213 0.6213 0.6105 0.6105 0.2644 0.3181 0.3181 0.5342 0.5073 0.4752 0.4260 0.4260 0.3611 0.3611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.69293758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19182800 PAW double counting = 18935.83383265 -18791.38429931 entropy T*S EENTRO = 0.06423465 eigenvalues EBANDS = -2143.26695108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71558083 eV energy without entropy = -383.77981548 energy(sigma->0) = -383.73699238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) : 0.7388603E-04 (-0.2284927E-04) number of electron 183.9999951 magnetization augmentation part 6.1570864 magnetization Broyden mixing: rms(total) = 0.68972E-02 rms(broyden)= 0.68906E-02 rms(prec ) = 0.75952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 8.3551 5.0456 4.7780 4.7780 2.5916 2.5916 2.0227 2.0227 1.9481 1.9481 0.9189 0.9189 1.1003 1.1003 1.1752 1.0501 0.9871 0.9871 0.9322 0.9322 0.8727 0.8727 0.6980 0.6980 0.6282 0.6282 0.7415 0.6011 0.6011 0.6207 0.6207 0.6147 0.2644 0.5168 0.5168 0.5373 0.5067 0.3180 0.3180 0.4187 0.4187 0.3600 0.3600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.55865315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19175653 PAW double counting = 18935.43883437 -18790.98940246 entropy T*S EENTRO = 0.06440795 eigenvalues EBANDS = -2143.40116203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71550695 eV energy without entropy = -383.77991490 energy(sigma->0) = -383.73697627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9218420E-05 (-0.6586891E-05) number of electron 183.9999951 magnetization augmentation part 6.1570864 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.29700624 -Hartree energ DENC = -21931.49234669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19170340 PAW double counting = 18935.32853200 -18790.87916927 entropy T*S EENTRO = 0.06448493 eigenvalues EBANDS = -2143.46743236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71551617 eV energy without entropy = -383.78000110 energy(sigma->0) = -383.73701114 -------------------------------------------------------------------------------------------------------- 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 -57.1612 2 -57.1753 3 -57.3308 4 -57.9311 5 -57.8360 6 -58.2594 7 -92.8016 8 -92.8949 9 -93.1997 10 -93.0540 11 -93.0270 12 -93.5486 13 -93.8303 14 -93.3569 15 -93.0525 16 -93.0537 17 -79.0324 18 -79.7055 19 -79.8427 20 -79.4737 21 -80.0191 22 -80.0818 23 -80.7872 24 -80.5152 25 -72.2393 26 -72.4331 27 -72.5953 28 -72.1203 29 -72.4773 30 -72.5557 31 -41.2741 32 -41.1883 33 -43.1580 34 -41.0050 35 -40.9753 36 -41.0301 37 -41.1556 38 -41.1462 39 -41.1422 40 -44.1609 41 -43.6966 42 -39.9499 43 -39.8669 44 -40.0596 45 -40.0436 46 -39.9625 47 -40.0437 48 -43.1291 49 -43.1437 50 -43.2600 51 -43.2737 52 -42.0282 53 -41.9537 54 -43.9045 55 -41.6302 56 -41.5917 57 -41.6716 58 -42.0724 59 -42.0434 60 -42.0191 61 -45.0951 62 -44.9360 63 -40.1276 64 -40.0852 65 -40.1196 66 -40.0822 67 -40.0141 68 -39.9750 69 -43.2447 70 -43.2164 71 -43.2388 72 -43.2556 E-fermi : -5.4405 XC(G=0): -1.0445 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3088 2.00000 2 -24.7789 2.00000 3 -24.5204 2.00000 4 -24.3424 2.00000 5 -23.9902 2.00000 6 -23.9255 2.00000 7 -23.7426 2.00000 8 -23.3247 2.00000 9 -20.7582 2.00000 10 -20.7448 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----------------------------------------------------------------------------------------------- -.103E+03 -.618E+02 0.626E+01 -.206E-12 -.213E-12 0.171E-12 0.103E+03 0.615E+02 -.643E+01 -.161E-02 0.297E+00 0.158E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.80055 11.02945 6.20450 -0.033252 -0.022873 0.027115 10.66987 8.79201 8.38587 -0.061029 0.016172 -0.033089 13.58690 9.64073 5.91893 -0.015445 0.008662 0.009374 18.92461 12.82323 5.23979 -0.010792 0.030820 0.013055 17.96326 10.93451 7.52413 -0.008902 0.008518 0.013001 19.30012 14.93457 7.54504 -0.001536 0.007187 0.008753 10.09859 10.49615 7.86561 0.310690 0.068026 0.062798 12.64955 11.24616 6.13933 -0.010937 -0.014266 0.013243 6.93741 10.54864 8.38005 0.238101 0.189885 -0.103803 5.67482 8.82437 10.50240 0.048240 -0.043755 0.090457 6.36452 7.63754 7.76616 0.053017 -0.088902 0.005942 17.63229 11.57449 5.80181 -0.012668 -0.068191 -0.055587 18.75459 14.59416 5.78745 0.008383 -0.032438 -0.008297 17.46276 9.07826 3.69942 0.036320 -0.111548 0.010991 16.52930 6.38905 4.69939 0.094322 0.100615 0.052534 19.47540 7.00740 4.72502 0.083830 0.048232 -0.094588 10.49618 11.63177 9.00529 -0.061214 -0.036952 -0.021013 8.45432 10.45962 7.76011 -0.379666 -0.033289 0.043221 13.03768 11.94565 7.62227 0.009366 -0.004397 -0.002049 13.04025 12.27356 4.89206 -0.003115 0.002091 0.000944 16.12362 12.28745 5.71918 0.005860 0.034656 -0.005742 17.65435 10.28282 4.79358 -0.012445 0.102090 0.072232 17.10991 14.89009 5.61420 -0.012328 0.003860 0.001946 19.59055 15.57990 4.74001 -0.007325 0.008424 -0.000666 6.34928 8.99012 8.89213 -0.036188 -0.069061 0.004067 6.18373 8.06310 6.11077 -0.042260 0.024059 -0.005616 4.16223 9.60442 10.80558 -0.022090 0.005584 -0.028839 17.83764 7.51418 4.34526 -0.094795 -0.004206 -0.037140 20.70738 7.93080 3.95742 -0.026320 -0.006111 0.048057 15.80984 5.52463 3.39409 0.004547 0.008338 -0.023415 10.49954 10.31452 5.42044 0.011051 -0.004960 -0.019664 10.33134 11.99610 5.94988 0.008800 0.005995 -0.007344 11.39161 11.99978 8.86132 0.008893 -0.003769 -0.005516 10.40755 8.02078 7.64559 0.011014 -0.019845 0.005612 10.19770 8.51633 9.34121 0.000633 -0.013489 0.010256 11.75939 8.76793 8.53531 0.014852 -0.001800 0.002645 14.66874 9.83352 5.87186 0.012950 -0.009029 0.006454 13.29880 9.15561 4.97398 0.000048 -0.012340 -0.001125 13.40227 8.92976 6.73664 -0.005963 -0.008101 0.008709 13.95999 12.23733 7.71517 0.012355 -0.007447 0.001585 13.99956 12.32776 4.72313 0.018995 -0.023118 0.011198 6.88789 11.43602 9.58321 -0.006985 -0.021353 -0.010796 6.07355 11.11470 7.30444 -0.006616 -0.018305 0.007670 5.47392 7.36185 10.71785 0.004348 0.023814 -0.010846 6.62133 9.40779 11.49440 -0.006847 -0.002777 -0.024372 7.66440 6.90526 7.85314 -0.033729 0.024912 0.004321 5.23790 6.74201 8.16486 0.000107 0.027171 -0.005849 6.99313 8.35286 5.56864 0.021126 0.006982 -0.010907 5.34265 8.52759 5.77653 0.008972 0.002893 -0.002734 4.13883 10.59630 11.03101 0.003443 0.006092 0.002843 3.32094 9.32962 10.30252 0.008746 0.001597 0.009951 19.92655 12.45728 5.52159 0.004274 -0.006434 0.001063 18.90246 12.83991 4.13528 -0.006117 -0.002896 -0.007869 16.19240 13.26875 5.64610 0.008594 -0.006714 0.006016 18.92678 10.40347 7.56503 -0.004327 0.000350 0.002969 17.18035 10.22387 7.82950 -0.008499 0.004204 -0.000075 17.99086 11.74515 8.26834 -0.008072 -0.000321 -0.004740 19.14222 15.99024 7.81816 0.000861 -0.005892 -0.001208 20.36796 14.70683 7.68613 -0.001417 -0.002032 -0.003181 18.73061 14.32380 8.26182 0.000556 0.000963 -0.004314 16.79705 15.80730 5.57144 -0.005686 -0.000363 0.001093 20.12584 16.29505 5.11644 -0.004736 -0.002464 -0.002193 16.03371 9.03782 3.26985 -0.019624 -0.002146 -0.011583 18.33951 9.39766 2.53809 0.003598 0.007298 -0.018719 17.12837 5.37439 5.61570 -0.014476 -0.021212 -0.000028 15.42701 7.14783 5.34683 -0.039737 -0.012125 0.005148 19.75332 7.12929 6.18706 0.000468 0.004214 0.020109 19.58847 5.57940 4.30306 -0.007830 -0.007657 0.006761 21.10364 8.74786 4.41240 -0.014350 -0.006888 -0.011549 20.79587 7.99094 2.94685 -0.001257 -0.001669 0.013398 15.14719 5.99218 2.77991 -0.013799 -0.006053 -0.007576 16.33494 4.81747 2.88567 0.005020 -0.016517 -0.013498 ----------------------------------------------------------------------------------- total drift: -0.030049 -0.012759 -0.018599 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7155161672 eV energy without entropy= -383.7800010969 energy(sigma->0) = -383.73701114 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.493 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.958 0.334 1.958 8 0.673 0.960 0.316 1.949 9 0.673 0.964 0.274 1.911 10 0.679 0.982 0.236 1.897 11 0.680 0.981 0.236 1.897 12 0.664 0.955 0.333 1.952 13 0.672 0.959 0.317 1.948 14 0.671 0.966 0.279 1.916 15 0.679 0.983 0.236 1.898 16 0.678 0.978 0.239 1.896 17 1.244 2.948 0.011 4.202 18 1.233 2.979 0.004 4.216 19 1.244 2.945 0.010 4.199 20 1.246 2.941 0.011 4.198 21 1.244 2.945 0.010 4.199 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.977 2.189 0.006 3.172 26 0.962 2.240 0.014 3.216 27 0.965 2.231 0.014 3.210 28 0.974 2.197 0.006 3.176 29 0.958 2.246 0.014 3.217 30 0.964 2.235 0.014 3.213 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 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 0.151 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 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 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 0.154 0.006 0.000 0.160 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 0.152 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 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 381.475 User time (sec): 374.030 System time (sec): 7.446 Elapsed time (sec): 381.807 Maximum memory used (kb): 2997324. Average memory used (kb): N/A Minor page faults: 349046 Major page faults: 0 Voluntary context switches: 6104