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 03:00:22 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.552 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.269- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.476 0.398- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72 27 0.468 0.555 0.362- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.543 0.152- 17 0.98 34 0.260 0.374 0.340- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.584 0.295- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.472 0.423 0.410- 10 1.50 45 0.450 0.457 0.260- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.569 0.317- 27 1.02 51 0.474 0.577 0.422- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.682 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.565- 5 1.10 56 0.530 0.543 0.461- 5 1.10 57 0.537 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212930960 0.527282440 0.322490700 0.264876890 0.397095930 0.273685030 0.134688730 0.456025530 0.223776620 0.647493910 0.638688600 0.490113030 0.551503230 0.581157970 0.492892560 0.597352600 0.775665750 0.490035520 0.266853400 0.490282970 0.280714480 0.166235290 0.535728790 0.241513330 0.358276490 0.539505480 0.356764870 0.447117870 0.474759260 0.356861140 0.372627020 0.422337860 0.481289700 0.608161720 0.574900450 0.442622310 0.644938150 0.725258530 0.445258210 0.638122520 0.422088990 0.438646090 0.573239100 0.320664150 0.368254810 0.568041260 0.366567830 0.563166770 0.279443570 0.523306550 0.182862050 0.306788970 0.510599400 0.351659180 0.190698640 0.561636710 0.147231730 0.130879480 0.596824240 0.268500640 0.605249560 0.583105410 0.332966150 0.627549500 0.499972930 0.466527800 0.640591920 0.714436380 0.334814760 0.692566400 0.766595910 0.460922930 0.392893860 0.476485650 0.398467950 0.343518570 0.460176210 0.566661360 0.468168930 0.555076660 0.361611210 0.592795470 0.369895810 0.456747190 0.603371180 0.385369850 0.650002710 0.608177020 0.257938720 0.330822330 0.201312050 0.498665570 0.380961770 0.220777050 0.578120900 0.346648470 0.253942390 0.543492530 0.152119700 0.259722420 0.374089850 0.339512760 0.296597180 0.378057080 0.246933880 0.238100670 0.380014310 0.228980270 0.108175590 0.462258390 0.173726220 0.119147410 0.438311430 0.285968660 0.157085420 0.416215570 0.200154720 0.172193790 0.584717320 0.104018910 0.102493050 0.584482780 0.294566460 0.374681900 0.559468230 0.266925520 0.357179560 0.598338750 0.417841100 0.471505910 0.422929180 0.409916770 0.449550100 0.457257730 0.260235890 0.341202050 0.373214940 0.440918900 0.412152100 0.388130780 0.520419790 0.311911370 0.476676420 0.555627630 0.359538050 0.490611100 0.610601690 0.492139000 0.569385940 0.317438630 0.473832220 0.577033980 0.421768730 0.643178290 0.640075760 0.563154420 0.681515510 0.619894370 0.477692390 0.617756500 0.625262960 0.310844100 0.551283340 0.571255310 0.564966440 0.530254170 0.543354860 0.460995260 0.536553430 0.630693180 0.480913820 0.596584900 0.826087310 0.460620040 0.599397620 0.781192290 0.562977930 0.565280280 0.751524260 0.474844060 0.648648690 0.751805350 0.296846830 0.692896130 0.801613740 0.505573760 0.649635460 0.417069980 0.341902440 0.677292370 0.401778440 0.493460270 0.531462270 0.288731700 0.401146510 0.565054890 0.363534900 0.288774840 0.530862130 0.416003950 0.569673140 0.550906780 0.297125010 0.575001010 0.609848210 0.433880540 0.665154890 0.630293850 0.356284550 0.663339440 0.632834600 0.269071350 0.286642170 0.617746950 0.220159430 0.372114760 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) 0.21293096 0.52728244 0.32249070 0.26487689 0.39709593 0.27368503 0.13468873 0.45602553 0.22377662 0.64749391 0.63868860 0.49011303 0.55150323 0.58115797 0.49289256 0.59735260 0.77566575 0.49003552 0.26685340 0.49028297 0.28071448 0.16623529 0.53572879 0.24151333 0.35827649 0.53950548 0.35676487 0.44711787 0.47475926 0.35686114 0.37262702 0.42233786 0.48128970 0.60816172 0.57490045 0.44262231 0.64493815 0.72525853 0.44525821 0.63812252 0.42208899 0.43864609 0.57323910 0.32066415 0.36825481 0.56804126 0.36656783 0.56316677 0.27944357 0.52330655 0.18286205 0.30678897 0.51059940 0.35165918 0.19069864 0.56163671 0.14723173 0.13087948 0.59682424 0.26850064 0.60524956 0.58310541 0.33296615 0.62754950 0.49997293 0.46652780 0.64059192 0.71443638 0.33481476 0.69256640 0.76659591 0.46092293 0.39289386 0.47648565 0.39846795 0.34351857 0.46017621 0.56666136 0.46816893 0.55507666 0.36161121 0.59279547 0.36989581 0.45674719 0.60337118 0.38536985 0.65000271 0.60817702 0.25793872 0.33082233 0.20131205 0.49866557 0.38096177 0.22077705 0.57812090 0.34664847 0.25394239 0.54349253 0.15211970 0.25972242 0.37408985 0.33951276 0.29659718 0.37805708 0.24693388 0.23810067 0.38001431 0.22898027 0.10817559 0.46225839 0.17372622 0.11914741 0.43831143 0.28596866 0.15708542 0.41621557 0.20015472 0.17219379 0.58471732 0.10401891 0.10249305 0.58448278 0.29456646 0.37468190 0.55946823 0.26692552 0.35717956 0.59833875 0.41784110 0.47150591 0.42292918 0.40991677 0.44955010 0.45725773 0.26023589 0.34120205 0.37321494 0.44091890 0.41215210 0.38813078 0.52041979 0.31191137 0.47667642 0.55562763 0.35953805 0.49061110 0.61060169 0.49213900 0.56938594 0.31743863 0.47383222 0.57703398 0.42176873 0.64317829 0.64007576 0.56315442 0.68151551 0.61989437 0.47769239 0.61775650 0.62526296 0.31084410 0.55128334 0.57125531 0.56496644 0.53025417 0.54335486 0.46099526 0.53655343 0.63069318 0.48091382 0.59658490 0.82608731 0.46062004 0.59939762 0.78119229 0.56297793 0.56528028 0.75152426 0.47484406 0.64864869 0.75180535 0.29684683 0.69289613 0.80161374 0.50557376 0.64963546 0.41706998 0.34190244 0.67729237 0.40177844 0.49346027 0.53146227 0.28873170 0.40114651 0.56505489 0.36353490 0.28877484 0.53086213 0.41600395 0.56967314 0.55090678 0.29712501 0.57500101 0.60984821 0.43388054 0.66515489 0.63029385 0.35628455 0.66333944 0.63283460 0.26907135 0.28664217 0.61774695 0.22015943 0.37211476 position of ions in cartesian coordinates (Angst): 6.38792880 10.54564880 4.83736050 7.94630670 7.94191860 4.10527545 4.04066190 9.12051060 3.35664930 19.42481730 12.77377200 7.35169545 16.54509690 11.62315940 7.39338840 17.92057800 15.51331500 7.35053280 8.00560200 9.80565940 4.21071720 4.98705870 10.71457580 3.62269995 10.74829470 10.79010960 5.35147305 13.41353610 9.49518520 5.35291710 11.17881060 8.44675720 7.21934550 18.24485160 11.49800900 6.63933465 19.34814450 14.50517060 6.67887315 19.14367560 8.44177980 6.57969135 17.19717300 6.41328300 5.52382215 17.04123780 7.33135660 8.44750155 8.38330710 10.46613100 2.74293075 9.20366910 10.21198800 5.27488770 5.72095920 11.23273420 2.20847595 3.92638440 11.93648480 4.02750960 18.15748680 11.66210820 4.99449225 18.82648500 9.99945860 6.99791700 19.21775760 14.28872760 5.02222140 20.77699200 15.33191820 6.91384395 11.78681580 9.52971300 5.97701925 10.30555710 9.20352420 8.49992040 14.04506790 11.10153320 5.42416815 17.78386410 7.39791620 6.85120785 18.10113540 7.70739700 9.75004065 18.24531060 5.15877440 4.96233495 6.03936150 9.97331140 5.71442655 6.62331150 11.56241800 5.19972705 7.61827170 10.86985060 2.28179550 7.79167260 7.48179700 5.09269140 8.89791540 7.56114160 3.70400820 7.14302010 7.60028620 3.43470405 3.24526770 9.24516780 2.60589330 3.57442230 8.76622860 4.28952990 4.71256260 8.32431140 3.00232080 5.16581370 11.69434640 1.56028365 3.07479150 11.68965560 4.41849690 11.24045700 11.18936460 4.00388280 10.71538680 11.96677500 6.26761650 14.14517730 8.45858360 6.14875155 13.48650300 9.14515460 3.90353835 10.23606150 7.46429880 6.61378350 12.36456300 7.76261560 7.80629685 9.35734110 9.53352840 8.33441445 10.78614150 9.81222200 9.15902535 14.76417000 11.38771880 4.76157945 14.21496660 11.54067960 6.32653095 19.29534870 12.80151520 8.44731630 20.44546530 12.39788740 7.16538585 18.53269500 12.50525920 4.66266150 16.53850020 11.42510620 8.47449660 15.90762510 10.86709720 6.91492890 16.09660290 12.61386360 7.21370730 17.89754700 16.52174620 6.90930060 17.98192860 15.62384580 8.44466895 16.95840840 15.03048520 7.12266090 19.45946070 15.03610700 4.45270245 20.78688390 16.03227480 7.58360640 19.48906380 8.34139960 5.12853660 20.31877110 8.03556880 7.40190405 15.94386810 5.77463400 6.01719765 16.95164670 7.27069800 4.33162260 15.92586390 8.32007900 8.54509710 16.52720340 5.94250020 8.62501515 18.29544630 8.67761080 9.97732335 18.90881550 7.12569100 9.95009160 18.98503800 5.38142700 4.29963255 18.53240850 4.40318860 5.58172140 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2383 Maximum index for augmentation-charges 1419 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450366E+04 (-0.4421132E+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 = 14624.96678164 -Hartree energ DENC = -20141.95121742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08220074 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01235427 eigenvalues EBANDS = -1102.59442163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.36564979 eV energy without entropy = 1450.35329552 energy(sigma->0) = 1450.36153170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217821E+04 (-0.1142854E+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 = 14624.96678164 -Hartree energ DENC = -20141.95121742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08220074 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06058989 eigenvalues EBANDS = -2320.46340749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.54489955 eV energy without entropy = 232.48430966 energy(sigma->0) = 232.52470292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5974285E+03 (-0.5941493E+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 = 14624.96678164 -Hartree energ DENC = -20141.95121742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08220074 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02068724 eigenvalues EBANDS = -2917.85198430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.88357991 eV energy without entropy = -364.90426715 energy(sigma->0) = -364.89047566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6842206E+02 (-0.6817762E+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 = 14624.96678164 -Hartree energ DENC = -20141.95121742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08220074 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03913003 eigenvalues EBANDS = -2986.29248360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30563642 eV energy without entropy = -433.34476645 energy(sigma->0) = -433.31867977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1498437E+01 (-0.1495931E+01) number of electron 184.0000107 magnetization augmentation part 8.2877182 magnetization Broyden mixing: rms(total) = 0.42639E+01 rms(broyden)= 0.42615E+01 rms(prec ) = 0.44238E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20141.95121742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08220074 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03946755 eigenvalues EBANDS = -2987.79125860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80407389 eV energy without entropy = -434.84354145 energy(sigma->0) = -434.81722975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585280E+02 (-0.1480730E+02) number of electron 184.0000091 magnetization augmentation part 6.3911073 magnetization Broyden mixing: rms(total) = 0.20816E+01 rms(broyden)= 0.20808E+01 rms(prec ) = 0.21198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20570.34635190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.35392498 PAW double counting = 10128.91677871 -9983.42853270 entropy T*S EENTRO = 0.04840816 eigenvalues EBANDS = -2533.70399211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.95127762 eV energy without entropy = -388.99968578 energy(sigma->0) = -388.96741367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3434446E+01 (-0.1339910E+01) number of electron 184.0000091 magnetization augmentation part 6.1004150 magnetization Broyden mixing: rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01 rms(prec ) = 0.10663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.2870 1.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20713.00668767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52525198 PAW double counting = 15031.35953055 -14886.59223209 entropy T*S EENTRO = 0.03160829 eigenvalues EBANDS = -2395.04278946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.51683116 eV energy without entropy = -385.54843945 energy(sigma->0) = -385.52736726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1455977E+01 (-0.2352214E+00) number of electron 184.0000093 magnetization augmentation part 6.1964004 magnetization Broyden mixing: rms(total) = 0.43530E+00 rms(broyden)= 0.43523E+00 rms(prec ) = 0.45457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.2579 1.0719 1.0719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20786.73395409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.49882141 PAW double counting = 17254.08153588 -17109.52697121 entropy T*S EENTRO = 0.03648944 eigenvalues EBANDS = -2323.62526279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.06085411 eV energy without entropy = -384.09734356 energy(sigma->0) = -384.07301726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5405401E+00 (-0.1559203E+00) number of electron 184.0000093 magnetization augmentation part 6.1692444 magnetization Broyden mixing: rms(total) = 0.12736E+00 rms(broyden)= 0.12723E+00 rms(prec ) = 0.14591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 2.2911 1.1105 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20868.71500677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.62884144 PAW double counting = 18927.85497793 -18783.60728509 entropy T*S EENTRO = 0.01820835 eigenvalues EBANDS = -2244.90853710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52031400 eV energy without entropy = -383.53852236 energy(sigma->0) = -383.52638345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8255449E-01 (-0.1597554E-01) number of electron 184.0000092 magnetization augmentation part 6.1594675 magnetization Broyden mixing: rms(total) = 0.93261E-01 rms(broyden)= 0.93213E-01 rms(prec ) = 0.11012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 2.2784 1.2036 0.9595 1.0038 1.0038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20887.15118347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12399545 PAW double counting = 19009.78387895 -18865.50937154 entropy T*S EENTRO = 0.04024121 eigenvalues EBANDS = -2226.93380735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43775951 eV energy without entropy = -383.47800072 energy(sigma->0) = -383.45117325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2805328E-01 (-0.1205998E-01) number of electron 184.0000093 magnetization augmentation part 6.1598419 magnetization Broyden mixing: rms(total) = 0.94322E-01 rms(broyden)= 0.94091E-01 rms(prec ) = 0.10915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 2.2465 1.4478 1.0259 1.0259 0.7256 0.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20901.83603234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38654523 PAW double counting = 19020.50263973 -18876.17667653 entropy T*S EENTRO = 0.05080934 eigenvalues EBANDS = -2212.54547890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40970623 eV energy without entropy = -383.46051557 energy(sigma->0) = -383.42664268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1772984E-01 (-0.2115805E-01) number of electron 184.0000093 magnetization augmentation part 6.1541310 magnetization Broyden mixing: rms(total) = 0.59168E-01 rms(broyden)= 0.58884E-01 rms(prec ) = 0.73586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 2.2099 1.6242 1.1304 1.1304 0.7938 0.7938 0.6153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20910.94051413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57220332 PAW double counting = 19022.10711816 -18877.76057832 entropy T*S EENTRO = 0.04812235 eigenvalues EBANDS = -2203.62681503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39197639 eV energy without entropy = -383.44009875 energy(sigma->0) = -383.40801718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1447779E-01 (-0.3775664E-02) number of electron 184.0000093 magnetization augmentation part 6.1516629 magnetization Broyden mixing: rms(total) = 0.74428E-01 rms(broyden)= 0.74312E-01 rms(prec ) = 0.87119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 2.2865 2.2865 1.0853 1.0853 0.8494 0.8494 0.4572 0.4572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20925.89223591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81815714 PAW double counting = 19016.49676079 -18872.11326250 entropy T*S EENTRO = 0.05348945 eigenvalues EBANDS = -2188.94889481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37749860 eV energy without entropy = -383.43098805 energy(sigma->0) = -383.39532842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.9682699E-02 (-0.1346376E-01) number of electron 184.0000093 magnetization augmentation part 6.1530208 magnetization Broyden mixing: rms(total) = 0.46865E-01 rms(broyden)= 0.46497E-01 rms(prec ) = 0.57409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 2.6804 2.6804 1.1081 1.1081 0.9533 0.7805 0.7805 0.5124 0.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20936.58381737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96749615 PAW double counting = 18997.83127675 -18853.41689220 entropy T*S EENTRO = 0.05305936 eigenvalues EBANDS = -2178.42742583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36781590 eV energy without entropy = -383.42087526 energy(sigma->0) = -383.38550236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1184797E-02 (-0.4948689E-02) number of electron 184.0000093 magnetization augmentation part 6.1519239 magnetization Broyden mixing: rms(total) = 0.61044E-01 rms(broyden)= 0.60907E-01 rms(prec ) = 0.67460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1288 2.7066 2.7066 1.1100 1.1100 0.9806 0.8369 0.8369 0.3766 0.3766 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20952.22308025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18804745 PAW double counting = 18981.71509172 -18837.27284615 entropy T*S EENTRO = 0.05089700 eigenvalues EBANDS = -2163.03559772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36900070 eV energy without entropy = -383.41989770 energy(sigma->0) = -383.38596637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6158683E-03 (-0.6217260E-03) number of electron 184.0000093 magnetization augmentation part 6.1521975 magnetization Broyden mixing: rms(total) = 0.57716E-01 rms(broyden)= 0.57689E-01 rms(prec ) = 0.64247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 3.0704 2.5907 0.9847 0.9847 1.1043 1.1043 0.9824 0.4560 0.4560 0.2985 0.2985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20954.10240959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20615994 PAW double counting = 18977.68781388 -18833.24358939 entropy T*S EENTRO = 0.05254859 eigenvalues EBANDS = -2161.17739550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36838483 eV energy without entropy = -383.42093342 energy(sigma->0) = -383.38590103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2271536E-02 (-0.5737590E-03) number of electron 184.0000092 magnetization augmentation part 6.1499793 magnetization Broyden mixing: rms(total) = 0.17409E-01 rms(broyden)= 0.17135E-01 rms(prec ) = 0.22090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 3.5033 2.5109 1.1529 1.1529 1.0296 1.0296 1.0060 0.8587 0.5270 0.5270 0.2824 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20960.71080722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26754574 PAW double counting = 18962.14987320 -18817.69963551 entropy T*S EENTRO = 0.05000535 eigenvalues EBANDS = -2154.63612517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37065637 eV energy without entropy = -383.42066172 energy(sigma->0) = -383.38732482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8833024E-02 (-0.4193312E-03) number of electron 184.0000092 magnetization augmentation part 6.1486706 magnetization Broyden mixing: rms(total) = 0.12394E-01 rms(broyden)= 0.12349E-01 rms(prec ) = 0.15915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 3.7452 2.4958 1.4124 1.4124 0.9500 0.9500 0.9192 0.9192 0.8800 0.5106 0.5106 0.2841 0.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20967.46912341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32618272 PAW double counting = 18954.26285927 -18809.81009518 entropy T*S EENTRO = 0.04988195 eigenvalues EBANDS = -2147.94768199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37948939 eV energy without entropy = -383.42937134 energy(sigma->0) = -383.39611671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8747955E-02 (-0.3144083E-03) number of electron 184.0000092 magnetization augmentation part 6.1481792 magnetization Broyden mixing: rms(total) = 0.24988E-01 rms(broyden)= 0.24950E-01 rms(prec ) = 0.28120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 4.2759 2.4470 2.0917 1.1359 1.1359 1.0218 1.0218 0.9044 0.8762 0.8762 0.5162 0.5162 0.2841 0.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20971.94057816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35057261 PAW double counting = 18950.15072555 -18805.69823054 entropy T*S EENTRO = 0.05016712 eigenvalues EBANDS = -2143.50938117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38823735 eV energy without entropy = -383.43840447 energy(sigma->0) = -383.40495972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9236869E-02 (-0.2582427E-03) number of electron 184.0000092 magnetization augmentation part 6.1485243 magnetization Broyden mixing: rms(total) = 0.10754E-01 rms(broyden)= 0.10726E-01 rms(prec ) = 0.12105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 5.3599 2.6437 2.3075 1.5654 1.0210 1.0210 1.1136 1.1136 0.8797 0.8078 0.8078 0.5107 0.5107 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20976.81358101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36624786 PAW double counting = 18948.30246391 -18803.84825159 entropy T*S EENTRO = 0.05033558 eigenvalues EBANDS = -2138.66317620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39747422 eV energy without entropy = -383.44780980 energy(sigma->0) = -383.41425274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7439190E-02 (-0.9432280E-04) number of electron 184.0000092 magnetization augmentation part 6.1485341 magnetization Broyden mixing: rms(total) = 0.94075E-02 rms(broyden)= 0.94057E-02 rms(prec ) = 0.10446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 6.0067 2.7275 2.3931 1.4389 1.1862 1.1862 1.0875 1.0875 0.8576 0.8576 0.7672 0.7672 0.5129 0.5129 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20979.99764025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37327491 PAW double counting = 18946.89954791 -18802.44396718 entropy T*S EENTRO = 0.05036772 eigenvalues EBANDS = -2135.49498375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40491341 eV energy without entropy = -383.45528113 energy(sigma->0) = -383.42170265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3896086E-02 (-0.3780010E-04) number of electron 184.0000092 magnetization augmentation part 6.1484868 magnetization Broyden mixing: rms(total) = 0.38170E-02 rms(broyden)= 0.37925E-02 rms(prec ) = 0.43810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 6.2513 2.9436 2.4637 1.5288 1.5288 1.2186 1.0523 1.0523 0.9562 0.9562 0.7613 0.7613 0.6622 0.5125 0.5125 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20980.97612090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37278187 PAW double counting = 18948.64980843 -18804.19430957 entropy T*S EENTRO = 0.05029874 eigenvalues EBANDS = -2134.51975531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40880949 eV energy without entropy = -383.45910823 energy(sigma->0) = -383.42557574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3341795E-02 (-0.2020782E-04) number of electron 184.0000092 magnetization augmentation part 6.1485440 magnetization Broyden mixing: rms(total) = 0.23238E-02 rms(broyden)= 0.23096E-02 rms(prec ) = 0.27223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 6.7673 3.0656 2.3732 1.6514 1.6514 1.2267 1.0786 1.0786 0.9506 0.9506 0.8264 0.8264 0.7689 0.7689 0.5125 0.5125 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20981.39982937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36777631 PAW double counting = 18952.27877389 -18807.82355961 entropy T*S EENTRO = 0.05022789 eigenvalues EBANDS = -2134.09402763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41215129 eV energy without entropy = -383.46237918 energy(sigma->0) = -383.42889392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1799367E-02 (-0.6806658E-05) number of electron 184.0000093 magnetization augmentation part 6.1486392 magnetization Broyden mixing: rms(total) = 0.49480E-02 rms(broyden)= 0.49393E-02 rms(prec ) = 0.54883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 7.0821 3.2622 2.2362 2.2362 1.3616 1.3616 1.2216 1.2216 0.9888 0.9888 0.8196 0.8196 0.8469 0.8469 0.7137 0.5124 0.5124 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20981.73545665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36488254 PAW double counting = 18952.72952018 -18808.27351301 entropy T*S EENTRO = 0.05033436 eigenvalues EBANDS = -2133.75820531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41395065 eV energy without entropy = -383.46428502 energy(sigma->0) = -383.43072877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2010407E-02 (-0.1092970E-04) number of electron 184.0000093 magnetization augmentation part 6.1485774 magnetization Broyden mixing: rms(total) = 0.28492E-02 rms(broyden)= 0.28475E-02 rms(prec ) = 0.31237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 7.5451 3.7035 2.3175 2.0351 2.0351 1.2732 1.2732 0.9683 0.9683 1.1168 1.1168 0.8166 0.8166 0.8597 0.8597 0.5124 0.5124 0.6634 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20981.94524319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36104229 PAW double counting = 18953.60065059 -18809.14427810 entropy T*S EENTRO = 0.05028080 eigenvalues EBANDS = -2133.54690069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41596106 eV energy without entropy = -383.46624186 energy(sigma->0) = -383.43272133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9107480E-03 (-0.4538541E-05) number of electron 184.0000092 magnetization augmentation part 6.1484960 magnetization Broyden mixing: rms(total) = 0.13934E-02 rms(broyden)= 0.13880E-02 rms(prec ) = 0.15451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5211 7.7935 4.0137 2.4337 2.4337 1.6471 1.6471 1.0058 1.0058 0.9719 0.9719 1.1119 1.1119 1.0823 0.8121 0.8121 0.5124 0.5124 0.8090 0.6872 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20982.07897736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36033003 PAW double counting = 18954.12072645 -18809.66461220 entropy T*S EENTRO = 0.05024553 eigenvalues EBANDS = -2133.41307150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41687181 eV energy without entropy = -383.46711734 energy(sigma->0) = -383.43362032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5578745E-03 (-0.2004732E-05) number of electron 184.0000092 magnetization augmentation part 6.1484744 magnetization Broyden mixing: rms(total) = 0.79314E-03 rms(broyden)= 0.79163E-03 rms(prec ) = 0.90221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5723 8.1590 4.7316 2.5829 2.5829 1.6209 1.6209 1.1450 1.1450 1.1798 1.1798 0.9898 0.9898 1.0937 0.5124 0.5124 0.8074 0.8074 0.8408 0.8408 0.6802 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20982.09878283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35901110 PAW double counting = 18954.08125734 -18809.62503002 entropy T*S EENTRO = 0.05024525 eigenvalues EBANDS = -2133.39261777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41742968 eV energy without entropy = -383.46767493 energy(sigma->0) = -383.43417810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2883939E-03 (-0.9714307E-06) number of electron 184.0000092 magnetization augmentation part 6.1484334 magnetization Broyden mixing: rms(total) = 0.41963E-03 rms(broyden)= 0.41756E-03 rms(prec ) = 0.48134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5859 8.2600 4.9650 2.5609 2.5609 2.0250 2.0250 1.2283 1.2283 0.9885 0.9885 1.0229 1.0229 0.9953 0.9953 0.8219 0.8219 0.5124 0.5124 0.8420 0.8420 0.6872 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20982.13317074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35867865 PAW double counting = 18954.26360029 -18809.80742798 entropy T*S EENTRO = 0.05023826 eigenvalues EBANDS = -2133.35812380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41771808 eV energy without entropy = -383.46795633 energy(sigma->0) = -383.43446416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1793297E-03 (-0.5559153E-06) number of electron 184.0000092 magnetization augmentation part 6.1484170 magnetization Broyden mixing: rms(total) = 0.48091E-03 rms(broyden)= 0.47895E-03 rms(prec ) = 0.53356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6198 8.4525 5.5122 2.9787 2.7014 1.9168 1.5370 1.5370 1.1422 1.1422 1.2232 1.2232 0.9817 0.9817 0.8169 0.8169 0.9779 0.9245 0.9245 0.5124 0.5124 0.8043 0.6875 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20982.14727235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35870995 PAW double counting = 18953.82577622 -18809.36972947 entropy T*S EENTRO = 0.05024143 eigenvalues EBANDS = -2133.34411041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41789741 eV energy without entropy = -383.46813883 energy(sigma->0) = -383.43464455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1085869E-03 (-0.5299606E-06) number of electron 184.0000092 magnetization augmentation part 6.1484173 magnetization Broyden mixing: rms(total) = 0.63473E-03 rms(broyden)= 0.63438E-03 rms(prec ) = 0.68219E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5906 8.5175 5.5479 2.7756 2.7756 1.7278 1.7278 1.5539 1.2369 1.2369 0.9791 0.9791 1.2331 1.2331 1.1348 0.8252 0.8252 0.8898 0.8898 0.5124 0.5124 0.2842 0.2842 0.7083 0.7083 0.6658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20982.15773108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35860798 PAW double counting = 18953.35331666 -18808.89727826 entropy T*S EENTRO = 0.05025174 eigenvalues EBANDS = -2133.33366027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41800599 eV energy without entropy = -383.46825774 energy(sigma->0) = -383.43475657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1750639E-04 (-0.1384355E-06) number of electron 184.0000092 magnetization augmentation part 6.1484200 magnetization Broyden mixing: rms(total) = 0.50017E-03 rms(broyden)= 0.50012E-03 rms(prec ) = 0.53872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6109 8.5219 5.7029 2.8856 2.8856 2.0801 2.0801 1.5289 1.5289 1.0356 1.0356 1.0990 1.0990 0.8822 0.8822 1.0434 1.0434 0.8142 0.8142 0.9104 0.9104 0.5124 0.5124 0.8206 0.6856 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20982.16405642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35859823 PAW double counting = 18953.38118150 -18808.92515803 entropy T*S EENTRO = 0.05024735 eigenvalues EBANDS = -2133.32732337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41802350 eV energy without entropy = -383.46827085 energy(sigma->0) = -383.43477262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3671410E-04 (-0.1530927E-06) number of electron 184.0000092 magnetization augmentation part 6.1484340 magnetization Broyden mixing: rms(total) = 0.14969E-03 rms(broyden)= 0.14735E-03 rms(prec ) = 0.16018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6419 8.6274 6.0537 3.1793 2.7687 2.2394 2.0221 2.0221 1.4848 1.2262 1.2262 0.9593 0.9593 1.0340 1.0340 1.0709 1.0709 0.5124 0.5124 0.8242 0.8242 0.8963 0.8963 0.8185 0.8185 0.6826 0.2842 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20982.17147634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35855363 PAW double counting = 18953.34366079 -18808.88763338 entropy T*S EENTRO = 0.05024768 eigenvalues EBANDS = -2133.31989983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41806021 eV energy without entropy = -383.46830790 energy(sigma->0) = -383.43480944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1717318E-04 (-0.9164743E-07) number of electron 184.0000092 magnetization augmentation part 6.1484377 magnetization Broyden mixing: rms(total) = 0.98736E-04 rms(broyden)= 0.98289E-04 rms(prec ) = 0.10692E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6579 8.6767 6.3420 3.8034 2.4707 2.4707 2.1779 2.1779 1.2141 1.2141 0.9569 0.9569 0.2842 0.2842 0.5124 0.5124 1.2576 1.0009 1.0009 1.1230 1.1230 1.0195 1.0195 0.8193 0.8193 0.8637 0.8637 0.6832 0.7742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20982.17512169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35854795 PAW double counting = 18953.43859638 -18808.98256726 entropy T*S EENTRO = 0.05024631 eigenvalues EBANDS = -2133.31626632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41807739 eV energy without entropy = -383.46832369 energy(sigma->0) = -383.43482616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8709416E-05 (-0.4041954E-07) number of electron 184.0000092 magnetization augmentation part 6.1484377 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14624.96678164 -Hartree energ DENC = -20982.17996021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35862436 PAW double counting = 18953.45701502 -18809.00097343 entropy T*S EENTRO = 0.05024841 eigenvalues EBANDS = -2133.31152749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41808610 eV energy without entropy = -383.46833451 energy(sigma->0) = -383.43483557 -------------------------------------------------------------------------------------------------------- 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 -57.5765 2 -57.4145 3 -57.9608 4 -57.6547 5 -57.5558 6 -58.0344 7 -93.0565 8 -93.5139 9 -93.0388 10 -92.7803 11 -92.7585 12 -93.1842 13 -93.5887 14 -93.1329 15 -92.8085 16 -92.7848 17 -79.3601 18 -79.7023 19 -80.4232 20 -80.2370 21 -79.5524 22 -79.8223 23 -80.5154 24 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0.031 -0.006 -3.068 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4964.22124 4139.01645 5521.71630 664.85816 -458.77963 1331.22702 Hartree 6934.00789 6273.94092 7774.22572 565.69868 -387.19597 1280.49320 E(xc) -723.91319 -724.26017 -724.04197 0.26803 -0.29852 -0.04079 Local -13889.16949-12402.16387-15263.85833 -1223.13916 824.36442 -2613.77690 n-local -65.33832 -62.77374 -64.55230 -0.15562 -0.26500 -1.44312 augment 10.93332 10.19192 10.06882 -0.35378 1.45543 -0.04075 Kinetic 2746.71602 2742.55517 2722.89970 -6.74046 20.80325 4.30342 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.7797811 -10.7305786 -10.7793220 0.4358369 0.0839780 0.7220847 in kB -1.7409937 -1.9102544 -1.9189317 0.0775876 0.0149497 0.1285453 external PRESSURE = -1.8567266 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.114E-12 0.711E-13 -.284E-12 -.385E+02 0.581E+02 0.319E+02 -.249E-02 0.808E-02 -.668E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38793 10.54565 4.83736 0.000350 0.000762 -0.002225 7.94631 7.94192 4.10528 -0.001319 -0.003749 0.002029 4.04066 9.12051 3.35665 0.001685 -0.000051 -0.000398 19.42482 12.77377 7.35170 0.035650 0.005066 -0.000038 16.54510 11.62316 7.39339 0.031833 -0.007319 0.052132 17.92058 15.51332 7.35053 0.001037 0.002235 -0.000185 8.00560 9.80566 4.21072 -0.012950 -0.005461 -0.011301 4.98706 10.71458 3.62270 0.000813 0.004204 -0.002699 10.74829 10.79011 5.35147 -0.007287 0.001838 0.003876 13.41354 9.49519 5.35292 -0.038315 0.015606 -0.063047 11.17881 8.44676 7.21935 -0.006854 -0.002511 0.011219 18.24485 11.49801 6.63933 0.010810 -0.003814 0.054931 19.34814 14.50517 6.67887 0.017721 0.016403 0.001778 19.14368 8.44178 6.57969 -0.009758 -0.007712 0.010162 17.19717 6.41328 5.52382 -0.008905 0.004697 0.017234 17.04124 7.33136 8.44750 0.033772 0.019532 0.024805 8.38331 10.46613 2.74293 0.003943 -0.011698 -0.004349 9.20367 10.21199 5.27489 0.003609 0.009873 0.008777 5.72096 11.23273 2.20848 -0.005885 0.002957 -0.001220 3.92638 11.93648 4.02751 -0.000933 -0.006012 0.006292 18.15749 11.66211 4.99449 -0.024150 0.005377 0.012630 18.82649 9.99946 6.99792 0.022668 0.008989 -0.004037 19.21776 14.28873 5.02222 -0.000103 -0.000601 -0.005047 20.77699 15.33192 6.91384 0.001367 0.010125 -0.007937 11.78682 9.52971 5.97702 0.017076 -0.000900 -0.027169 10.30556 9.20352 8.49992 -0.000572 0.002636 0.004227 14.04507 11.10153 5.42417 -0.081049 0.012901 -0.044484 17.78386 7.39792 6.85121 -0.005258 0.004476 0.006271 18.10114 7.70740 9.75004 -0.090565 -0.020150 -0.040467 18.24531 5.15877 4.96233 0.022487 -0.022932 0.002321 6.03936 9.97331 5.71443 0.001260 0.002810 -0.001862 6.62331 11.56242 5.19973 0.000727 -0.001696 -0.004320 7.61827 10.86985 2.28180 -0.001085 -0.000243 -0.003516 7.79167 7.48180 5.09269 -0.003557 -0.004315 0.002494 8.89792 7.56114 3.70401 -0.001218 -0.002848 0.000126 7.14302 7.60029 3.43470 -0.000568 0.001365 0.000374 3.24527 9.24517 2.60589 -0.000287 0.000706 -0.001023 3.57442 8.76623 4.28953 -0.000918 0.000759 0.000007 4.71256 8.32431 3.00232 -0.002204 -0.005799 -0.000713 5.16581 11.69435 1.56028 -0.003175 0.000267 0.003235 3.07479 11.68966 4.41850 0.001072 -0.007712 0.002993 11.24046 11.18936 4.00388 -0.004700 -0.000698 -0.002472 10.71539 11.96678 6.26762 -0.000586 0.000482 0.003591 14.14518 8.45858 6.14875 0.007098 0.016478 -0.009336 13.48650 9.14515 3.90354 -0.026559 -0.051804 -0.009990 10.23606 7.46430 6.61378 -0.011199 -0.014566 0.000945 12.36456 7.76262 7.80630 0.001299 -0.001927 0.000811 9.35734 9.53353 8.33441 0.000700 -0.001237 0.001104 10.78614 9.81222 9.15903 -0.007739 -0.001542 -0.003864 14.76417 11.38772 4.76158 -0.016347 -0.023979 -0.042030 14.21497 11.54068 6.32653 -0.122932 0.020521 -0.063704 19.29535 12.80152 8.44732 0.017525 0.003959 -0.001398 20.44547 12.39789 7.16539 0.051675 0.021698 0.004832 18.53269 12.50526 4.66266 -0.009717 0.001411 0.000709 16.53850 11.42511 8.47450 0.066150 0.043952 0.039431 15.90763 10.86710 6.91493 0.061351 -0.027475 0.065043 16.09660 12.61386 7.21371 0.022930 -0.025273 0.033305 17.89755 16.52175 6.90930 0.001822 0.001076 0.000329 17.98193 15.62385 8.44467 0.003044 0.002249 -0.001278 16.95841 15.03049 7.12266 -0.001116 0.000142 0.000215 19.45946 15.03611 4.45270 0.001750 0.001309 -0.006526 20.78688 16.03227 7.58361 0.003047 0.006082 0.000520 19.48906 8.34140 5.12854 0.003471 0.001260 -0.004189 20.31877 8.03557 7.40190 0.011897 -0.003964 0.004749 15.94387 5.77463 6.01720 -0.002358 -0.001476 0.000566 16.95165 7.27070 4.33162 -0.002928 0.010669 -0.016908 15.92586 8.32008 8.54510 0.008993 -0.015311 -0.000902 16.52720 5.94250 8.62502 -0.000244 -0.005457 -0.005216 18.29545 8.67761 9.97732 0.009629 0.057016 0.011198 18.90882 7.12569 9.95009 0.059726 -0.041532 0.014207 18.98504 5.38143 4.29963 -0.014829 -0.006694 0.007838 18.53241 4.40319 5.58172 -0.011819 0.016576 -0.023458 ----------------------------------------------------------------------------------- total drift: -0.028371 -0.006605 0.011198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4180860971 eV energy without entropy= -383.4683345103 energy(sigma->0) = -383.43483557 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.181 5 0.673 1.510 0.017 2.200 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.961 0.266 1.905 10 0.679 0.985 0.239 1.903 11 0.679 0.982 0.235 1.897 12 0.666 0.964 0.338 1.967 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.982 0.236 1.897 16 0.679 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.963 2.234 0.014 3.212 27 0.966 2.234 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.243 0.014 3.218 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.03 91.93 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 723.842 User time (sec): 649.426 System time (sec): 74.416 Elapsed time (sec): 725.516 Maximum memory used (kb): 1303748. Average memory used (kb): N/A Minor page faults: 374568 Major page faults: 0 Voluntary context switches: 12993