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 00:07:29 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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.477- 53 1.10 52 1.10 12 1.85 13 1.86 5 0.548 0.585 0.485- 55 1.09 56 1.09 57 1.11 12 1.80 6 0.589 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.453 0.471 0.368- 45 1.45 44 1.51 25 1.70 27 1.75 11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.71 25 1.76 12 0.601 0.577 0.431- 22 1.64 21 1.67 5 1.80 4 1.85 13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.565 0.322 0.355- 65 1.49 66 1.50 30 1.72 28 1.76 16 0.560 0.368 0.549- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.597 0.585 0.320- 54 0.99 12 1.67 22 0.619 0.501 0.453- 12 1.64 14 1.65 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.684 0.768 0.448- 62 0.97 13 1.67 25 0.401 0.475 0.412- 10 1.70 9 1.75 11 1.76 26 0.352 0.459 0.580- 48 1.01 49 1.01 11 1.71 27 0.470 0.555 0.366- 51 1.02 50 1.04 10 1.75 28 0.585 0.372 0.444- 14 1.73 16 1.75 15 1.76 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.73 30 0.600 0.259 0.318- 72 1.01 71 1.01 15 1.72 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.480 0.422 0.423- 10 1.51 45 0.458 0.456 0.273- 10 1.45 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.569- 26 1.01 49 0.368 0.489 0.624- 26 1.01 50 0.499 0.568 0.331- 27 1.04 51 0.476 0.576 0.426- 27 1.02 52 0.635 0.642 0.550- 4 1.10 53 0.673 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.99 55 0.544 0.573 0.556- 5 1.09 56 0.530 0.543 0.455- 5 1.09 57 0.529 0.631 0.469- 5 1.11 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.642 0.419 0.329- 14 1.50 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.50 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.436 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.625 0.271 0.274- 30 1.01 72 0.610 0.222 0.359- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.221026870 0.525814600 0.335698350 0.273005400 0.395627380 0.286811820 0.142791560 0.454564990 0.236943390 0.639577650 0.640206870 0.476787350 0.548104280 0.584937490 0.485451610 0.589243840 0.777155220 0.476850370 0.274991570 0.488779400 0.293879560 0.174368120 0.534264930 0.254615700 0.366460860 0.537885130 0.369865240 0.453067680 0.470877840 0.367504030 0.380582430 0.421163050 0.495063500 0.601305560 0.576756890 0.430607950 0.636898070 0.726655390 0.432215250 0.629878510 0.423318930 0.425612030 0.565350580 0.321639790 0.355150900 0.559796590 0.368067130 0.549474420 0.287537470 0.521841970 0.196077630 0.314967530 0.509228900 0.364735470 0.198865610 0.560221820 0.160425420 0.139008650 0.595278930 0.281602230 0.596720060 0.584552490 0.320103660 0.619381380 0.501455480 0.453201700 0.632529780 0.715827530 0.321586510 0.684400340 0.768100720 0.447811910 0.400856660 0.474947170 0.411877270 0.351606610 0.458674780 0.579882250 0.470075860 0.554608460 0.366069640 0.584675270 0.371562990 0.443892830 0.595178560 0.386762250 0.636697950 0.600097390 0.259273170 0.317534640 0.209432650 0.497166520 0.394116250 0.228894260 0.576626170 0.359820940 0.262037550 0.542009910 0.165263090 0.267847640 0.372626510 0.352622040 0.304712600 0.376555620 0.260085960 0.246230580 0.378521570 0.242144050 0.116283960 0.460768460 0.186862410 0.127253390 0.436815280 0.299136680 0.165200320 0.414759450 0.213312960 0.180323200 0.583213600 0.117166600 0.110605690 0.583020830 0.307692720 0.382777900 0.557999400 0.280159380 0.365321610 0.596778160 0.430886190 0.479660800 0.422221520 0.422688750 0.457836270 0.455597190 0.273175030 0.349381020 0.371792860 0.453997520 0.420290930 0.386669260 0.533401720 0.320156450 0.475128350 0.568749600 0.367598850 0.488988770 0.623560990 0.498819880 0.567743200 0.331387460 0.475648290 0.576390760 0.426253750 0.634994410 0.641508440 0.549838280 0.673422180 0.621417010 0.464536870 0.609614760 0.626782980 0.297741970 0.543884290 0.572899320 0.555654550 0.530481570 0.543256570 0.454913700 0.529385800 0.631350250 0.468517090 0.588452990 0.827578260 0.447462890 0.591269060 0.782664120 0.549815870 0.557143320 0.753028630 0.461699300 0.640519040 0.753304970 0.283707650 0.684772070 0.803087000 0.492396360 0.641522860 0.418603250 0.328730000 0.669187700 0.403335000 0.480345430 0.523353610 0.290287240 0.388016790 0.556903580 0.365082850 0.275701990 0.522947100 0.417455240 0.557132770 0.542764710 0.298592040 0.561995330 0.601782830 0.435567920 0.652186700 0.622402180 0.357610440 0.650392160 0.624638210 0.270579300 0.273673920 0.609571040 0.221867030 0.358833850 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) 0.22102687 0.52581460 0.33569835 0.27300540 0.39562738 0.28681182 0.14279156 0.45456499 0.23694339 0.63957765 0.64020687 0.47678735 0.54810428 0.58493749 0.48545161 0.58924384 0.77715522 0.47685037 0.27499157 0.48877940 0.29387956 0.17436812 0.53426493 0.25461570 0.36646086 0.53788513 0.36986524 0.45306768 0.47087784 0.36750403 0.38058243 0.42116305 0.49506350 0.60130556 0.57675689 0.43060795 0.63689807 0.72665539 0.43221525 0.62987851 0.42331893 0.42561203 0.56535058 0.32163979 0.35515090 0.55979659 0.36806713 0.54947442 0.28753747 0.52184197 0.19607763 0.31496753 0.50922890 0.36473547 0.19886561 0.56022182 0.16042542 0.13900865 0.59527893 0.28160223 0.59672006 0.58455249 0.32010366 0.61938138 0.50145548 0.45320170 0.63252978 0.71582753 0.32158651 0.68440034 0.76810072 0.44781191 0.40085666 0.47494717 0.41187727 0.35160661 0.45867478 0.57988225 0.47007586 0.55460846 0.36606964 0.58467527 0.37156299 0.44389283 0.59517856 0.38676225 0.63669795 0.60009739 0.25927317 0.31753464 0.20943265 0.49716652 0.39411625 0.22889426 0.57662617 0.35982094 0.26203755 0.54200991 0.16526309 0.26784764 0.37262651 0.35262204 0.30471260 0.37655562 0.26008596 0.24623058 0.37852157 0.24214405 0.11628396 0.46076846 0.18686241 0.12725339 0.43681528 0.29913668 0.16520032 0.41475945 0.21331296 0.18032320 0.58321360 0.11716660 0.11060569 0.58302083 0.30769272 0.38277790 0.55799940 0.28015938 0.36532161 0.59677816 0.43088619 0.47966080 0.42222152 0.42268875 0.45783627 0.45559719 0.27317503 0.34938102 0.37179286 0.45399752 0.42029093 0.38666926 0.53340172 0.32015645 0.47512835 0.56874960 0.36759885 0.48898877 0.62356099 0.49881988 0.56774320 0.33138746 0.47564829 0.57639076 0.42625375 0.63499441 0.64150844 0.54983828 0.67342218 0.62141701 0.46453687 0.60961476 0.62678298 0.29774197 0.54388429 0.57289932 0.55565455 0.53048157 0.54325657 0.45491370 0.52938580 0.63135025 0.46851709 0.58845299 0.82757826 0.44746289 0.59126906 0.78266412 0.54981587 0.55714332 0.75302863 0.46169930 0.64051904 0.75330497 0.28370765 0.68477207 0.80308700 0.49239636 0.64152286 0.41860325 0.32873000 0.66918770 0.40333500 0.48034543 0.52335361 0.29028724 0.38801679 0.55690358 0.36508285 0.27570199 0.52294710 0.41745524 0.55713277 0.54276471 0.29859204 0.56199533 0.60178283 0.43556792 0.65218670 0.62240218 0.35761044 0.65039216 0.62463821 0.27057930 0.27367392 0.60957104 0.22186703 0.35883385 position of ions in cartesian coordinates (Angst): 6.63080610 10.51629200 5.03547525 8.19016200 7.91254760 4.30217730 4.28374680 9.09129980 3.55415085 19.18732950 12.80413740 7.15181025 16.44312840 11.69874980 7.28177415 17.67731520 15.54310440 7.15275555 8.24974710 9.77558800 4.40819340 5.23104360 10.68529860 3.81923550 10.99382580 10.75770260 5.54797860 13.59203040 9.41755680 5.51256045 11.41747290 8.42326100 7.42595250 18.03916680 11.53513780 6.45911925 19.10694210 14.53310780 6.48322875 18.89635530 8.46637860 6.38418045 16.96051740 6.43279580 5.32726350 16.79389770 7.36134260 8.24211630 8.62612410 10.43683940 2.94116445 9.44902590 10.18457800 5.47103205 5.96596830 11.20443640 2.40638130 4.17025950 11.90557860 4.22403345 17.90160180 11.69104980 4.80155490 18.58144140 10.02910960 6.79802550 18.97589340 14.31655060 4.82379765 20.53201020 15.36201440 6.71717865 12.02569980 9.49894340 6.17815905 10.54819830 9.17349560 8.69823375 14.10227580 11.09216920 5.49104460 17.54025810 7.43125980 6.65839245 17.85535680 7.73524500 9.55046925 18.00292170 5.18546340 4.76301960 6.28297950 9.94333040 5.91174375 6.86682780 11.53252340 5.39731410 7.86112650 10.84019820 2.47894635 8.03542920 7.45253020 5.28933060 9.14137800 7.53111240 3.90128940 7.38691740 7.57043140 3.63216075 3.48851880 9.21536920 2.80293615 3.81760170 8.73630560 4.48705020 4.95600960 8.29518900 3.19969440 5.40969600 11.66427200 1.75749900 3.31817070 11.66041660 4.61539080 11.48333700 11.15998800 4.20239070 10.95964830 11.93556320 6.46329285 14.38982400 8.44443040 6.34033125 13.73508810 9.11194380 4.09762545 10.48143060 7.43585720 6.80996280 12.60872790 7.73338520 8.00102580 9.60469350 9.50256700 8.53124400 11.02796550 9.77977540 9.35341485 14.96459640 11.35486400 4.97081190 14.26944870 11.52781520 6.39380625 19.04983230 12.83016880 8.24757420 20.20266540 12.42834020 6.96805305 18.28844280 12.53565960 4.46612955 16.31652870 11.45798640 8.33481825 15.91444710 10.86513140 6.82370550 15.88157400 12.62700500 7.02775635 17.65358970 16.55156520 6.71194335 17.73807180 15.65328240 8.24723805 16.71429960 15.06057260 6.92548950 19.21557120 15.06609940 4.25561475 20.54316210 16.06174000 7.38594540 19.24568580 8.37206500 4.93095000 20.07563100 8.06670000 7.20518145 15.70060830 5.80574480 5.82025185 16.70710740 7.30165700 4.13552985 15.68841300 8.34910480 8.35699155 16.28294130 5.97184080 8.42992995 18.05348490 8.71135840 9.78280050 18.67206540 7.15220880 9.75588240 18.73914630 5.41158600 4.10510880 18.28713120 4.43734060 5.38250775 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2384 Maximum index for augmentation-charges 1428 (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) : 0.1453548E+04 (-0.4426486E+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 = 15353.09784435 -Hartree energ DENC = -20864.83349690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73071469 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03375934 eigenvalues EBANDS = -1105.26356030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.54769469 eV energy without entropy = 1453.58145403 energy(sigma->0) = 1453.55894780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223131E+04 (-0.1147529E+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 = 15353.09784435 -Hartree energ DENC = -20864.83349690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73071469 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06214831 eigenvalues EBANDS = -2328.49003889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.41712375 eV energy without entropy = 230.35497543 energy(sigma->0) = 230.39640764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5908285E+03 (-0.5874390E+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 = 15353.09784435 -Hartree energ DENC = -20864.83349690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73071469 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03009550 eigenvalues EBANDS = -2919.28647833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.41136850 eV energy without entropy = -360.44146400 energy(sigma->0) = -360.42140034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7228785E+02 (-0.7200156E+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 = 15353.09784435 -Hartree energ DENC = -20864.83349690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73071469 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03879286 eigenvalues EBANDS = -2991.58302804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.69922085 eV energy without entropy = -432.73801371 energy(sigma->0) = -432.71215181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1644130E+01 (-0.1641336E+01) number of electron 184.0000001 magnetization augmentation part 8.2743610 magnetization Broyden mixing: rms(total) = 0.42761E+01 rms(broyden)= 0.42737E+01 rms(prec ) = 0.44356E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -20864.83349690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73071469 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03917257 eigenvalues EBANDS = -2993.22753770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.34335080 eV energy without entropy = -434.38252337 energy(sigma->0) = -434.35640833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4590213E+02 (-0.1472972E+02) number of electron 184.0000001 magnetization augmentation part 6.3815802 magnetization Broyden mixing: rms(total) = 0.20877E+01 rms(broyden)= 0.20870E+01 rms(prec ) = 0.21261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 1.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21293.27666675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.93632201 PAW double counting = 10172.78744671 -10027.30752221 entropy T*S EENTRO = 0.05278604 eigenvalues EBANDS = -2538.97313725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.44122150 eV energy without entropy = -388.49400754 energy(sigma->0) = -388.45881685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3476905E+01 (-0.1344753E+01) number of electron 184.0000002 magnetization augmentation part 6.0973790 magnetization Broyden mixing: rms(total) = 0.10430E+01 rms(broyden)= 0.10427E+01 rms(prec ) = 0.10684E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21437.31983588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.11479583 PAW double counting = 15141.37199500 -14996.62733039 entropy T*S EENTRO = 0.03786244 eigenvalues EBANDS = -2398.88135352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.96431656 eV energy without entropy = -385.00217900 energy(sigma->0) = -384.97693737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1427501E+01 (-0.2890002E+00) number of electron 184.0000000 magnetization augmentation part 6.1895872 magnetization Broyden mixing: rms(total) = 0.43921E+00 rms(broyden)= 0.43913E+00 rms(prec ) = 0.45824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 2.2313 1.0684 1.0684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21512.07087348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.09392540 PAW double counting = 17412.11115776 -17267.59151320 entropy T*S EENTRO = 0.03860573 eigenvalues EBANDS = -2326.45766763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53681546 eV energy without entropy = -383.57542119 energy(sigma->0) = -383.54968404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5268259E+00 (-0.1466737E+00) number of electron 184.0000001 magnetization augmentation part 6.1630950 magnetization Broyden mixing: rms(total) = 0.13973E+00 rms(broyden)= 0.13957E+00 rms(prec ) = 0.15870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 2.2795 1.1186 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21592.02064941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08370631 PAW double counting = 19074.48784415 -18930.26566948 entropy T*S EENTRO = 0.02866814 eigenvalues EBANDS = -2249.66343926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00998961 eV energy without entropy = -383.03865775 energy(sigma->0) = -383.01954565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9632686E-01 (-0.2562209E-01) number of electron 184.0000001 magnetization augmentation part 6.1539155 magnetization Broyden mixing: rms(total) = 0.12260E+00 rms(broyden)= 0.12242E+00 rms(prec ) = 0.14222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 2.2743 1.1817 0.8245 0.8245 0.7342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21611.34115886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62048111 PAW double counting = 19180.52500311 -19036.28203521 entropy T*S EENTRO = 0.05240481 eigenvalues EBANDS = -2230.82790765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91366275 eV energy without entropy = -382.96606756 energy(sigma->0) = -382.93113102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1642939E-01 (-0.3382045E-01) number of electron 184.0000000 magnetization augmentation part 6.1537060 magnetization Broyden mixing: rms(total) = 0.90620E-01 rms(broyden)= 0.90330E-01 rms(prec ) = 0.10586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1195 2.2528 1.3876 1.0179 1.0179 0.5204 0.5204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21619.45586384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76842290 PAW double counting = 19191.61741983 -19047.34977017 entropy T*S EENTRO = 0.04953776 eigenvalues EBANDS = -2222.86652978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89723336 eV energy without entropy = -382.94677111 energy(sigma->0) = -382.91374594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2523001E-01 (-0.7231019E-02) number of electron 184.0000000 magnetization augmentation part 6.1490378 magnetization Broyden mixing: rms(total) = 0.74807E-01 rms(broyden)= 0.74610E-01 rms(prec ) = 0.89003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0850 2.2757 1.3124 1.0979 1.0979 0.9472 0.4319 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21632.00486049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02235237 PAW double counting = 19202.26304608 -19057.96125166 entropy T*S EENTRO = 0.04957035 eigenvalues EBANDS = -2210.58040995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87200334 eV energy without entropy = -382.92157369 energy(sigma->0) = -382.88852679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.6200568E-02 (-0.2278937E-02) number of electron 183.9999999 magnetization augmentation part 6.1507781 magnetization Broyden mixing: rms(total) = 0.85788E-01 rms(broyden)= 0.85582E-01 rms(prec ) = 0.98665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1319 2.1914 2.1914 1.1361 1.1361 0.8266 0.6419 0.4659 0.4659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21640.98933970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17285064 PAW double counting = 19208.09366887 -19063.77099544 entropy T*S EENTRO = 0.05553800 eigenvalues EBANDS = -2201.76707509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86580278 eV energy without entropy = -382.92134078 energy(sigma->0) = -382.88431544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2456861E-01 (-0.2217797E-02) number of electron 184.0000000 magnetization augmentation part 6.1478345 magnetization Broyden mixing: rms(total) = 0.48086E-01 rms(broyden)= 0.48058E-01 rms(prec ) = 0.57096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1955 2.5883 2.5883 1.1019 1.1019 0.9129 0.8113 0.8113 0.4218 0.4218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21661.78072821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50033761 PAW double counting = 19188.84386849 -19044.46914910 entropy T*S EENTRO = 0.05268977 eigenvalues EBANDS = -2181.32780267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84123416 eV energy without entropy = -382.89392393 energy(sigma->0) = -382.85879742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2332345E-02 (-0.2002356E-02) number of electron 184.0000000 magnetization augmentation part 6.1451336 magnetization Broyden mixing: rms(total) = 0.26705E-01 rms(broyden)= 0.26592E-01 rms(prec ) = 0.34002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 2.6064 2.6064 1.1237 1.1237 0.9724 0.7791 0.7791 0.4361 0.4361 0.4796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21675.61207015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68305720 PAW double counting = 19160.27588437 -19015.87543260 entropy T*S EENTRO = 0.05086226 eigenvalues EBANDS = -2167.70075285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83890182 eV energy without entropy = -382.88976408 energy(sigma->0) = -382.85585591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3747112E-02 (-0.6763790E-03) number of electron 184.0000000 magnetization augmentation part 6.1435787 magnetization Broyden mixing: rms(total) = 0.25320E-01 rms(broyden)= 0.25222E-01 rms(prec ) = 0.31850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 3.0019 2.5661 0.8768 0.8768 1.1171 1.1171 0.9177 0.9177 0.4247 0.4247 0.3437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21679.70234335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73154258 PAW double counting = 19158.34998413 -19013.94761599 entropy T*S EENTRO = 0.04948519 eigenvalues EBANDS = -2163.66325144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84264893 eV energy without entropy = -382.89213412 energy(sigma->0) = -382.85914399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4498524E-02 (-0.3278212E-03) number of electron 184.0000000 magnetization augmentation part 6.1435955 magnetization Broyden mixing: rms(total) = 0.12310E-01 rms(broyden)= 0.12301E-01 rms(prec ) = 0.17958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 3.5322 2.5127 1.3295 1.3295 1.0120 1.0120 0.9922 0.8537 0.8537 0.4250 0.4250 0.3344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21687.33089519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80836760 PAW double counting = 19148.71370369 -19004.30017309 entropy T*S EENTRO = 0.04964263 eigenvalues EBANDS = -2156.12734304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84714745 eV energy without entropy = -382.89679008 energy(sigma->0) = -382.86369500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1067816E-01 (-0.3648191E-03) number of electron 184.0000000 magnetization augmentation part 6.1431873 magnetization Broyden mixing: rms(total) = 0.93830E-02 rms(broyden)= 0.93542E-02 rms(prec ) = 0.12716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 4.2388 2.5190 1.7227 1.3636 0.9035 0.9035 1.0390 1.0390 0.9268 0.9268 0.4250 0.4250 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21696.45843792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87695493 PAW double counting = 19136.10189452 -18991.68242812 entropy T*S EENTRO = 0.05008508 eigenvalues EBANDS = -2147.08544406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85782561 eV energy without entropy = -382.90791069 energy(sigma->0) = -382.87452064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1024520E-01 (-0.2670571E-03) number of electron 184.0000000 magnetization augmentation part 6.1424450 magnetization Broyden mixing: rms(total) = 0.64036E-02 rms(broyden)= 0.63928E-02 rms(prec ) = 0.82136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 5.0574 2.3677 2.3677 1.1931 1.1931 0.8428 0.8428 1.1744 1.0071 1.0071 0.8780 0.4251 0.4251 0.3385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21702.97435485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90972588 PAW double counting = 19127.39179882 -18982.97100889 entropy T*S EENTRO = 0.04988971 eigenvalues EBANDS = -2140.61367143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86807081 eV energy without entropy = -382.91796052 energy(sigma->0) = -382.88470072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6715039E-02 (-0.1040881E-03) number of electron 184.0000000 magnetization augmentation part 6.1425464 magnetization Broyden mixing: rms(total) = 0.96930E-02 rms(broyden)= 0.96859E-02 rms(prec ) = 0.10949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 5.3583 2.4848 2.4848 1.1726 1.1726 0.9043 0.9043 1.0627 1.0179 1.0179 0.9202 0.9202 0.4250 0.4250 0.3383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21705.71784675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91670114 PAW double counting = 19127.20275575 -18982.78131552 entropy T*S EENTRO = 0.04960513 eigenvalues EBANDS = -2137.88423555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87478585 eV energy without entropy = -382.92439099 energy(sigma->0) = -382.89132090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4475834E-02 (-0.2329171E-04) number of electron 184.0000000 magnetization augmentation part 6.1425791 magnetization Broyden mixing: rms(total) = 0.37373E-02 rms(broyden)= 0.37248E-02 rms(prec ) = 0.45965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 6.4349 2.8167 2.5004 1.6337 1.1026 1.1026 1.2614 1.2614 0.8781 0.8781 0.8641 0.8853 0.8853 0.4250 0.4250 0.3383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21706.85797406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91453190 PAW double counting = 19131.26036256 -18986.83944245 entropy T*S EENTRO = 0.05000399 eigenvalues EBANDS = -2136.74629359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87926169 eV energy without entropy = -382.92926568 energy(sigma->0) = -382.89592968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5987763E-02 (-0.4386690E-04) number of electron 184.0000000 magnetization augmentation part 6.1428710 magnetization Broyden mixing: rms(total) = 0.30543E-02 rms(broyden)= 0.30363E-02 rms(prec ) = 0.35252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 6.8629 3.1622 2.3884 1.7172 1.0693 1.0693 1.2036 1.2036 1.0539 1.0539 0.8729 0.8729 0.8325 0.8325 0.4250 0.4250 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.15658267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90744003 PAW double counting = 19136.67327905 -18992.25148041 entropy T*S EENTRO = 0.05022539 eigenvalues EBANDS = -2135.44768080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88524945 eV energy without entropy = -382.93547484 energy(sigma->0) = -382.90199125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1956395E-02 (-0.7790149E-05) number of electron 184.0000000 magnetization augmentation part 6.1426760 magnetization Broyden mixing: rms(total) = 0.15588E-02 rms(broyden)= 0.15536E-02 rms(prec ) = 0.19135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5272 7.1575 3.4106 2.2849 1.7373 1.4849 1.4849 1.1326 1.1326 1.0927 1.0927 0.8760 0.8760 0.8706 0.8340 0.8340 0.4250 0.4250 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.42786454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90464594 PAW double counting = 19137.10666965 -18992.68490907 entropy T*S EENTRO = 0.05005120 eigenvalues EBANDS = -2135.17534898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88720585 eV energy without entropy = -382.93725705 energy(sigma->0) = -382.90388958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2071200E-02 (-0.1199406E-04) number of electron 184.0000000 magnetization augmentation part 6.1427000 magnetization Broyden mixing: rms(total) = 0.29676E-02 rms(broyden)= 0.29616E-02 rms(prec ) = 0.33340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 7.4351 3.7219 2.3432 2.3432 1.3770 1.3770 1.0495 1.0495 0.8729 0.8729 1.0446 1.0446 1.0210 0.8497 0.8497 0.8305 0.4250 0.4250 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.58124662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90016848 PAW double counting = 19137.76184462 -18993.33974247 entropy T*S EENTRO = 0.05029625 eigenvalues EBANDS = -2135.02014726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88927704 eV energy without entropy = -382.93957330 energy(sigma->0) = -382.90604246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8990027E-03 (-0.5111154E-05) number of electron 184.0000000 magnetization augmentation part 6.1425591 magnetization Broyden mixing: rms(total) = 0.10384E-02 rms(broyden)= 0.10307E-02 rms(prec ) = 0.11805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 7.5997 4.0608 2.4572 2.4572 1.3774 1.3774 1.1280 1.1280 1.1513 1.1513 1.0723 0.8770 0.8770 0.8607 0.8607 0.8014 0.8014 0.4250 0.4250 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.68745899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89904314 PAW double counting = 19138.06484407 -18993.64280588 entropy T*S EENTRO = 0.05010830 eigenvalues EBANDS = -2134.91345663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89017605 eV energy without entropy = -382.94028434 energy(sigma->0) = -382.90687881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6246852E-03 (-0.3962869E-05) number of electron 184.0000000 magnetization augmentation part 6.1425824 magnetization Broyden mixing: rms(total) = 0.95738E-03 rms(broyden)= 0.95386E-03 rms(prec ) = 0.10795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5605 7.8395 4.4209 2.4992 2.4992 1.5255 1.1247 1.1247 1.2937 1.2937 1.0339 1.0339 0.8712 0.8712 0.8484 0.8352 0.8352 0.8163 0.8163 0.4250 0.4250 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.73184829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89805210 PAW double counting = 19138.57425070 -18994.15228490 entropy T*S EENTRO = 0.05005508 eigenvalues EBANDS = -2134.86857537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89080073 eV energy without entropy = -382.94085581 energy(sigma->0) = -382.90748576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2571587E-03 (-0.9821515E-06) number of electron 184.0000000 magnetization augmentation part 6.1425879 magnetization Broyden mixing: rms(total) = 0.59744E-03 rms(broyden)= 0.59589E-03 rms(prec ) = 0.67681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6059 8.2173 4.9486 2.6405 2.6405 1.5663 1.5663 1.0334 1.0334 1.1005 1.1005 1.1176 1.1176 0.8803 0.8803 0.9203 0.9203 0.8665 0.7962 0.7962 0.4250 0.4250 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.76320887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89780269 PAW double counting = 19138.53895193 -18994.11711286 entropy T*S EENTRO = 0.05011381 eigenvalues EBANDS = -2134.83715454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89105789 eV energy without entropy = -382.94117171 energy(sigma->0) = -382.90776250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2415704E-03 (-0.9291346E-06) number of electron 184.0000000 magnetization augmentation part 6.1425679 magnetization Broyden mixing: rms(total) = 0.32587E-03 rms(broyden)= 0.32566E-03 rms(prec ) = 0.38397E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 8.3226 5.3157 2.8121 2.5550 1.8870 1.8870 1.0646 1.0646 1.1648 1.1648 1.0122 1.0122 1.1022 0.8798 0.8798 0.8849 0.8849 0.8227 0.8074 0.8074 0.4250 0.4250 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.78758778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89727006 PAW double counting = 19138.05769589 -18993.63585336 entropy T*S EENTRO = 0.05010000 eigenvalues EBANDS = -2134.81247423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89129946 eV energy without entropy = -382.94139947 energy(sigma->0) = -382.90799946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1441769E-03 (-0.5529531E-06) number of electron 184.0000000 magnetization augmentation part 6.1425701 magnetization Broyden mixing: rms(total) = 0.25198E-03 rms(broyden)= 0.25128E-03 rms(prec ) = 0.28524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6625 8.5318 5.5480 3.2104 2.6233 2.1147 2.0165 1.0338 1.0338 1.0842 1.0842 1.2065 1.1056 1.1056 0.8759 0.8759 1.0099 0.8898 0.8898 0.8574 0.8068 0.8068 0.4250 0.4250 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.80602272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89736871 PAW double counting = 19137.78615277 -18993.36433160 entropy T*S EENTRO = 0.05008395 eigenvalues EBANDS = -2134.79424469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89144364 eV energy without entropy = -382.94152759 energy(sigma->0) = -382.90813829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8026054E-04 (-0.2532892E-06) number of electron 184.0000000 magnetization augmentation part 6.1425683 magnetization Broyden mixing: rms(total) = 0.23035E-03 rms(broyden)= 0.23028E-03 rms(prec ) = 0.24851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6588 8.6216 5.8052 3.3845 2.4239 2.4239 1.6243 1.0728 1.0728 1.1935 1.1935 1.2125 1.2125 1.1195 1.1195 0.8758 0.8758 0.8246 0.8246 0.8630 0.8630 0.8371 0.8371 0.4250 0.4250 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.82719835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89752443 PAW double counting = 19137.36995074 -18992.94818781 entropy T*S EENTRO = 0.05008656 eigenvalues EBANDS = -2134.77324942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89152390 eV energy without entropy = -382.94161046 energy(sigma->0) = -382.90821942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1912804E-04 (-0.1214806E-06) number of electron 184.0000000 magnetization augmentation part 6.1425654 magnetization Broyden mixing: rms(total) = 0.17688E-03 rms(broyden)= 0.17684E-03 rms(prec ) = 0.19444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6650 8.6044 6.0006 3.5599 2.5019 2.5019 1.5694 1.5694 1.0739 1.0739 1.1915 1.1915 1.1720 1.1720 0.9578 0.9578 0.8798 0.8798 1.0143 0.8848 0.8848 0.8386 0.8106 0.8106 0.4250 0.4250 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.83266905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89757905 PAW double counting = 19137.41190391 -18992.99013415 entropy T*S EENTRO = 0.05008678 eigenvalues EBANDS = -2134.76785952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89154303 eV energy without entropy = -382.94162981 energy(sigma->0) = -382.90823862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1952819E-04 (-0.8160100E-07) number of electron 184.0000000 magnetization augmentation part 6.1425707 magnetization Broyden mixing: rms(total) = 0.11420E-03 rms(broyden)= 0.11366E-03 rms(prec ) = 0.12667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6992 8.6842 6.4284 3.8616 2.5826 2.5826 1.8699 1.8699 1.0762 1.0762 1.2264 1.2264 1.1480 1.0917 1.0917 1.0342 1.0342 0.8752 0.8752 0.4250 0.4250 0.8082 0.8082 0.8712 0.8712 0.8485 0.8485 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.83682103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89759622 PAW double counting = 19137.48982062 -18993.06801548 entropy T*S EENTRO = 0.05009854 eigenvalues EBANDS = -2134.76379137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89156256 eV energy without entropy = -382.94166110 energy(sigma->0) = -382.90826207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1296741E-04 (-0.5518421E-07) number of electron 184.0000000 magnetization augmentation part 6.1425689 magnetization Broyden mixing: rms(total) = 0.66490E-04 rms(broyden)= 0.66342E-04 rms(prec ) = 0.73062E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7015 8.7629 6.5814 4.0048 2.6018 2.6018 1.9884 1.9884 1.0903 1.0903 1.2293 1.2293 0.4250 0.4250 0.3384 1.1539 1.1539 1.0039 1.0039 0.8781 0.8781 1.1211 0.8092 0.8092 0.9305 0.9305 0.9026 0.9026 0.8069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.83961759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89757548 PAW double counting = 19137.55914565 -18993.13730927 entropy T*S EENTRO = 0.05009141 eigenvalues EBANDS = -2134.76101115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89157552 eV energy without entropy = -382.94166693 energy(sigma->0) = -382.90827266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5061494E-05 (-0.2153188E-07) number of electron 184.0000000 magnetization augmentation part 6.1425689 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15353.09784435 -Hartree energ DENC = -21708.84085617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89756678 PAW double counting = 19137.58005719 -18993.15822352 entropy T*S EENTRO = 0.05009199 eigenvalues EBANDS = -2134.75976680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89158058 eV energy without entropy = -382.94167257 energy(sigma->0) = -382.90827791 -------------------------------------------------------------------------------------------------------- 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 -57.5493 2 -57.3949 3 -57.9443 4 -57.5978 5 -57.5546 6 -58.0297 7 -93.0278 8 -93.4927 9 -92.9864 10 -92.7058 11 -92.7374 12 -93.1417 13 -93.5938 14 -93.1679 15 -92.8327 16 -92.7961 17 -79.3279 18 -79.6546 19 -80.4091 20 -80.2208 21 -79.6015 22 -79.8826 23 -80.5059 24 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-63.14661 -1.58794 0.06843 -3.52912 augment 10.71604 10.13949 9.99573 -0.26891 1.39601 0.07325 Kinetic 2748.39638 2744.30084 2728.57409 -2.82625 21.40128 7.15794 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.9618154 -10.2660257 -8.6018624 1.3017803 1.3321802 0.5611959 in kB -0.7052812 -1.8275549 -1.5313010 0.2317425 0.2371543 0.0999039 external PRESSURE = -1.3547123 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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0.853E-13 0.853E-13 -.782E-13 -.325E+02 0.563E+02 0.320E+02 0.129E-02 -.220E-02 0.207E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63081 10.51629 5.03548 0.017648 -0.021326 -0.026317 8.19016 7.91255 4.30218 0.000925 -0.016629 0.007273 4.28375 9.09130 3.55415 0.002639 -0.002837 -0.009068 19.18733 12.80414 7.15181 0.480276 0.238426 0.095292 16.44313 11.69875 7.28177 -1.319772 0.121602 0.028797 17.67732 15.54310 7.15276 -0.000880 -0.033077 0.004263 8.24975 9.77559 4.40819 0.001119 0.031091 0.026012 5.23104 10.68530 3.81924 0.014238 -0.014941 0.023869 10.99383 10.75770 5.54798 -0.050337 0.186605 -0.099721 13.59203 9.41756 5.51256 0.784553 0.696433 0.189850 11.41747 8.42326 7.42595 0.042849 -0.243625 -0.156061 18.03917 11.53514 6.45912 0.694996 0.180967 -0.440133 19.10694 14.53311 6.48323 -0.024686 0.042508 -0.090618 18.89636 8.46638 6.38418 0.148804 0.126074 -0.034774 16.96052 6.43280 5.32726 -0.148132 0.258362 -0.015676 16.79390 7.36134 8.24212 0.115601 -0.054637 0.284769 8.62612 10.43684 2.94116 -0.013294 -0.001408 -0.035973 9.44903 10.18458 5.47103 -0.095180 -0.034294 0.006737 5.96597 11.20444 2.40638 -0.005894 0.019525 -0.021192 4.17026 11.90558 4.22403 -0.028335 0.018325 0.016371 17.90160 11.69105 4.80155 0.042648 0.180271 0.352685 18.58144 10.02911 6.79803 0.165501 -0.263726 0.006872 18.97589 14.31655 4.82380 0.028871 0.006073 0.042208 20.53201 15.36201 6.71718 0.042363 0.002352 -0.034116 12.02570 9.49894 6.17816 -0.697545 -0.237216 0.225812 10.54820 9.17350 8.69823 0.008750 -0.047296 0.044613 14.10228 11.09217 5.49104 0.869980 0.161846 -0.285782 17.54026 7.43126 6.65839 -0.082894 -0.158446 -0.195336 17.85536 7.73524 9.55047 0.263540 0.051446 0.087278 18.00292 5.18546 4.76302 -0.133727 0.059910 -0.017705 6.28298 9.94333 5.91174 -0.008511 -0.001371 0.011576 6.86683 11.53252 5.39731 0.003530 0.011262 0.002178 7.86113 10.84020 2.47895 0.012758 -0.008270 0.007876 8.03543 7.45253 5.28933 -0.005336 -0.007383 0.011487 9.14138 7.53111 3.90129 0.004271 -0.003016 -0.004003 7.38692 7.57043 3.63216 -0.005773 0.002764 -0.005743 3.48852 9.21537 2.80294 -0.000018 0.001316 0.002069 3.81760 8.73631 4.48705 0.000989 0.008038 -0.005296 4.95601 8.29519 3.19969 -0.007423 -0.003177 0.000959 5.40970 11.66427 1.75750 0.004652 -0.004152 0.008790 3.31817 11.66042 4.61539 0.010601 -0.008411 -0.002413 11.48334 11.15999 4.20239 -0.046545 -0.029887 -0.021468 10.95965 11.93556 6.46329 0.010912 -0.017279 0.019805 14.38982 8.44443 6.34033 -0.073444 0.106494 -0.135649 13.73509 9.11194 4.09763 -0.128299 -0.492793 -0.673155 10.48143 7.43586 6.80996 0.003387 0.012324 0.045694 12.60873 7.73339 8.00103 -0.022629 0.029095 0.003708 9.60469 9.50257 8.53124 -0.179638 0.056972 -0.021154 11.02797 9.77978 9.35341 0.064962 0.106176 0.133537 14.96460 11.35486 4.97081 -0.715468 -0.383326 -0.157935 14.26945 11.52782 6.39381 -0.513488 0.052539 0.271807 19.04983 12.83017 8.24757 0.018638 -0.018550 -0.056650 20.20267 12.42834 6.96805 0.302850 0.085825 0.017048 18.28844 12.53566 4.46613 -0.154705 -0.206911 0.101862 16.31653 11.45799 8.33482 0.462978 0.286508 0.508389 15.91445 10.86513 6.82371 -0.394446 -0.258741 -0.230763 15.88157 12.62700 7.02776 0.321029 -0.318563 0.199321 17.65359 16.55157 6.71194 0.010754 0.000089 -0.003664 17.73807 15.65328 8.24724 0.001729 0.004872 -0.007613 16.71430 15.06057 6.92549 0.014527 0.005279 0.000452 19.21557 15.06610 4.25561 -0.005541 -0.011649 0.001493 20.54316 16.06174 7.38595 0.001669 0.047890 0.034965 19.24569 8.37206 4.93095 -0.019388 -0.010814 0.038184 20.07563 8.06670 7.20518 -0.003738 -0.004634 0.000206 15.70061 5.80574 5.82025 0.024947 -0.020205 0.009959 16.70711 7.30166 4.13553 0.029139 -0.062722 0.077122 15.68841 8.34910 8.35699 -0.048825 0.044825 0.014330 16.28294 5.97184 8.42993 -0.006881 0.010414 -0.030030 18.05348 8.71136 9.78280 -0.065547 -0.230321 -0.066177 18.67207 7.15221 9.75588 -0.241269 0.154081 -0.074125 18.73915 5.41159 4.10511 0.136819 0.025204 -0.125673 18.28713 4.43734 5.38251 0.081148 -0.202153 0.118466 ----------------------------------------------------------------------------------- total drift: 0.050159 -0.046931 0.017409 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8915805845 eV energy without entropy= -382.9416725711 energy(sigma->0) = -382.90827791 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.192 4 0.674 1.508 0.014 2.196 5 0.679 1.536 0.018 2.232 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.672 0.959 0.318 1.949 9 0.678 0.962 0.268 1.909 10 0.685 1.004 0.245 1.934 11 0.679 0.986 0.239 1.904 12 0.669 0.989 0.355 2.013 13 0.672 0.959 0.318 1.949 14 0.674 0.967 0.275 1.916 15 0.679 0.980 0.236 1.894 16 0.680 0.982 0.238 1.900 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.938 0.010 4.192 22 1.234 2.982 0.005 4.221 23 1.242 2.952 0.010 4.203 24 1.245 2.946 0.010 4.201 25 0.974 2.213 0.006 3.193 26 0.963 2.244 0.014 3.222 27 0.980 2.200 0.015 3.194 28 0.975 2.199 0.006 3.179 29 0.961 2.231 0.014 3.206 30 0.964 2.241 0.014 3.220 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 0.150 0.001 0.000 0.151 45 0.156 0.001 0.000 0.157 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.156 0.004 0.000 0.160 51 0.163 0.004 0.000 0.168 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.162 54 0.146 0.006 0.000 0.152 55 0.163 0.002 0.000 0.165 56 0.164 0.003 0.000 0.167 57 0.159 0.002 0.000 0.161 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 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.153 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.159 0.004 0.000 0.164 70 0.159 0.004 0.000 0.163 71 0.162 0.004 0.000 0.166 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.14 55.87 3.07 92.08 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 721.916 User time (sec): 641.823 System time (sec): 80.093 Elapsed time (sec): 725.138 Maximum memory used (kb): 1304684. Average memory used (kb): N/A Minor page faults: 374624 Major page faults: 0 Voluntary context switches: 12945