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 2024.09.28 23:42:53 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.576 0.320 0.373- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.65 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72 27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.72 28 0.595 0.369 0.461- 14 1.73 15 1.75 16 1.76 29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.116 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.413- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.314- 27 1.02 51 0.472 0.577 0.419- 27 1.02 52 0.646 0.640 0.568- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.570 0.568- 5 1.10 56 0.532 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.636 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210264870 0.527767020 0.318232790 0.262232230 0.397620980 0.269378380 0.132036460 0.456553980 0.219515670 0.649936680 0.638038490 0.494419570 0.553573850 0.580378160 0.496141020 0.599987410 0.775199600 0.494292940 0.264179020 0.490771040 0.276432860 0.163580740 0.536277350 0.237212790 0.355656780 0.540044310 0.352503600 0.444644330 0.475433740 0.353008370 0.370020760 0.422860090 0.476943130 0.610525200 0.574237720 0.446684670 0.647603440 0.724728620 0.449626160 0.640737660 0.421576570 0.442976420 0.575837100 0.320182180 0.372537760 0.570734220 0.366132930 0.567549880 0.276778700 0.523847120 0.178607700 0.304188370 0.511059130 0.347357830 0.188080840 0.562077780 0.142944260 0.128240990 0.597342430 0.264185790 0.608053470 0.582504800 0.336847370 0.630156860 0.499540280 0.470832220 0.643293680 0.713936480 0.339106470 0.695136110 0.766079540 0.465261240 0.390416730 0.477085300 0.394108010 0.340898910 0.460672300 0.562287570 0.466411200 0.555101660 0.358857630 0.595407630 0.369446420 0.461053740 0.605949240 0.384865510 0.654517490 0.610890570 0.257503060 0.335221970 0.198669690 0.499148590 0.376683420 0.218118430 0.578586620 0.342395710 0.251270110 0.543989150 0.147859050 0.257085160 0.374610100 0.335205430 0.293955910 0.378553420 0.242635260 0.235473420 0.380491220 0.224712900 0.105523570 0.462732360 0.169437010 0.116499520 0.438784530 0.281692980 0.154446760 0.416734660 0.195875380 0.169586270 0.585177440 0.099757710 0.099854230 0.585029390 0.290236260 0.372048030 0.559941210 0.262652310 0.354535240 0.598789260 0.413496770 0.468873530 0.423177920 0.405817630 0.446958910 0.458150220 0.256495290 0.338551530 0.373713100 0.436623490 0.409501100 0.388611780 0.516171920 0.309286640 0.477155050 0.551372280 0.356890560 0.491052780 0.606286190 0.489654930 0.570150880 0.313554380 0.472348170 0.577410710 0.418705010 0.645798370 0.639598690 0.567519340 0.683987620 0.619304710 0.481998200 0.620463800 0.624881320 0.315049060 0.553562260 0.570482820 0.567997530 0.531778470 0.543346730 0.464226490 0.538976560 0.630328820 0.484831190 0.599226230 0.825600610 0.464907540 0.602036690 0.780685580 0.567260350 0.567906030 0.751012110 0.479115650 0.651293430 0.751352440 0.301143720 0.695532150 0.801102430 0.509859410 0.652290010 0.416563250 0.346170630 0.679946680 0.401231750 0.497740360 0.534094610 0.288210730 0.405358690 0.567680930 0.363065720 0.292910350 0.533541520 0.415489480 0.573759200 0.553542540 0.296651520 0.579223860 0.612530660 0.433462820 0.669409550 0.632978320 0.355768910 0.667604360 0.635503840 0.268576460 0.290951770 0.620421360 0.219731070 0.376459230 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) 0.21026487 0.52776702 0.31823279 0.26223223 0.39762098 0.26937838 0.13203646 0.45655398 0.21951567 0.64993668 0.63803849 0.49441957 0.55357385 0.58037816 0.49614102 0.59998741 0.77519960 0.49429294 0.26417902 0.49077104 0.27643286 0.16358074 0.53627735 0.23721279 0.35565678 0.54004431 0.35250360 0.44464433 0.47543374 0.35300837 0.37002076 0.42286009 0.47694313 0.61052520 0.57423772 0.44668467 0.64760344 0.72472862 0.44962616 0.64073766 0.42157657 0.44297642 0.57583710 0.32018218 0.37253776 0.57073422 0.36613293 0.56754988 0.27677870 0.52384712 0.17860770 0.30418837 0.51105913 0.34735783 0.18808084 0.56207778 0.14294426 0.12824099 0.59734243 0.26418579 0.60805347 0.58250480 0.33684737 0.63015686 0.49954028 0.47083222 0.64329368 0.71393648 0.33910647 0.69513611 0.76607954 0.46526124 0.39041673 0.47708530 0.39410801 0.34089891 0.46067230 0.56228757 0.46641120 0.55510166 0.35885763 0.59540763 0.36944642 0.46105374 0.60594924 0.38486551 0.65451749 0.61089057 0.25750306 0.33522197 0.19866969 0.49914859 0.37668342 0.21811843 0.57858662 0.34239571 0.25127011 0.54398915 0.14785905 0.25708516 0.37461010 0.33520543 0.29395591 0.37855342 0.24263526 0.23547342 0.38049122 0.22471290 0.10552357 0.46273236 0.16943701 0.11649952 0.43878453 0.28169298 0.15444676 0.41673466 0.19587538 0.16958627 0.58517744 0.09975771 0.09985423 0.58502939 0.29023626 0.37204803 0.55994121 0.26265231 0.35453524 0.59878926 0.41349677 0.46887353 0.42317792 0.40581763 0.44695891 0.45815022 0.25649529 0.33855153 0.37371310 0.43662349 0.40950110 0.38861178 0.51617192 0.30928664 0.47715505 0.55137228 0.35689056 0.49105278 0.60628619 0.48965493 0.57015088 0.31355438 0.47234817 0.57741071 0.41870501 0.64579837 0.63959869 0.56751934 0.68398762 0.61930471 0.48199820 0.62046380 0.62488132 0.31504906 0.55356226 0.57048282 0.56799753 0.53177847 0.54334673 0.46422649 0.53897656 0.63032882 0.48483119 0.59922623 0.82560061 0.46490754 0.60203669 0.78068558 0.56726035 0.56790603 0.75101211 0.47911565 0.65129343 0.75135244 0.30114372 0.69553215 0.80110243 0.50985941 0.65229001 0.41656325 0.34617063 0.67994668 0.40123175 0.49774036 0.53409461 0.28821073 0.40535869 0.56768093 0.36306572 0.29291035 0.53354152 0.41548948 0.57375920 0.55354254 0.29665152 0.57922386 0.61253066 0.43346282 0.66940955 0.63297832 0.35576891 0.66760436 0.63550384 0.26857646 0.29095177 0.62042136 0.21973107 0.37645923 position of ions in cartesian coordinates (Angst): 6.30794610 10.55534040 4.77349185 7.86696690 7.95241960 4.04067570 3.96109380 9.13107960 3.29273505 19.49810040 12.76076980 7.41629355 16.60721550 11.60756320 7.44211530 17.99962230 15.50399200 7.41439410 7.92537060 9.81542080 4.14649290 4.90742220 10.72554700 3.55819185 10.66970340 10.80088620 5.28755400 13.33932990 9.50867480 5.29512555 11.10062280 8.45720180 7.15414695 18.31575600 11.48475440 6.70027005 19.42810320 14.49457240 6.74439240 19.22212980 8.43153140 6.64464630 17.27511300 6.40364360 5.58806640 17.12202660 7.32265860 8.51324820 8.30336100 10.47694240 2.67911550 9.12565110 10.22118260 5.21036745 5.64242520 11.24155560 2.14416390 3.84722970 11.94684860 3.96278685 18.24160410 11.65009600 5.05271055 18.90470580 9.99080560 7.06248330 19.29881040 14.27872960 5.08659705 20.85408330 15.32159080 6.97891860 11.71250190 9.54170600 5.91162015 10.22696730 9.21344600 8.43431355 13.99233600 11.10203320 5.38286445 17.86222890 7.38892840 6.91580610 18.17847720 7.69731020 9.81776235 18.32671710 5.15006120 5.02832955 5.96009070 9.98297180 5.65025130 6.54355290 11.57173240 5.13593565 7.53810330 10.87978300 2.21788575 7.71255480 7.49220200 5.02808145 8.81867730 7.57106840 3.63952890 7.06420260 7.60982440 3.37069350 3.16570710 9.25464720 2.54155515 3.49498560 8.77569060 4.22539470 4.63340280 8.33469320 2.93813070 5.08758810 11.70354880 1.49636565 2.99562690 11.70058780 4.35354390 11.16144090 11.19882420 3.93978465 10.63605720 11.97578520 6.20245155 14.06620590 8.46355840 6.08726445 13.40876730 9.16300440 3.84742935 10.15654590 7.47426200 6.54935235 12.28503300 7.77223560 7.74257880 9.27859920 9.54310100 8.27058420 10.70671680 9.82105560 9.09429285 14.68964790 11.40301760 4.70331570 14.17044510 11.54821420 6.28057515 19.37395110 12.79197380 8.51279010 20.51962860 12.38609420 7.22997300 18.61391400 12.49762640 4.72573590 16.60686780 11.40965640 8.51996295 15.95335410 10.86693460 6.96339735 16.16929680 12.60657640 7.27246785 17.97678690 16.51201220 6.97361310 18.06110070 15.61371160 8.50890525 17.03718090 15.02024220 7.18673475 19.53880290 15.02704880 4.51715580 20.86596450 16.02204860 7.64789115 19.56870030 8.33126500 5.19255945 20.39840040 8.02463500 7.46610540 16.02283830 5.76421460 6.08038035 17.03042790 7.26131440 4.39365525 16.00624560 8.30978960 8.60638800 16.60627620 5.93303040 8.68835790 18.37591980 8.66925640 10.04114325 18.98934960 7.11537820 10.01406540 19.06511520 5.37152920 4.36427655 18.61264080 4.39462140 5.64688845 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 1430 (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) : 0.1449740E+04 (-0.4420203E+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 = 14405.92223561 -Hartree energ DENC = -19923.49281511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96222944 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00996668 eigenvalues EBANDS = -1102.51179028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.73977852 eV energy without entropy = 1449.72981184 energy(sigma->0) = 1449.73645629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224285E+04 (-0.1149637E+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 = 14405.92223561 -Hartree energ DENC = -19923.49281511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96222944 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05505079 eigenvalues EBANDS = -2326.84187031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.45478261 eV energy without entropy = 225.39973182 energy(sigma->0) = 225.43643235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5878072E+03 (-0.5844790E+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 = 14405.92223561 -Hartree energ DENC = -19923.49281511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96222944 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02208966 eigenvalues EBANDS = -2914.61607739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.35238561 eV energy without entropy = -362.37447527 energy(sigma->0) = -362.35974883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7096804E+02 (-0.7070741E+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 = 14405.92223561 -Hartree energ DENC = -19923.49281511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96222944 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03935537 eigenvalues EBANDS = -2985.60137817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.32042068 eV energy without entropy = -433.35977605 energy(sigma->0) = -433.33353914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1588190E+01 (-0.1585750E+01) number of electron 184.0000098 magnetization augmentation part 8.2851668 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -19923.49281511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96222944 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03959896 eigenvalues EBANDS = -2987.18981219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90861110 eV energy without entropy = -434.94821007 energy(sigma->0) = -434.92181076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588856E+02 (-0.1476315E+02) number of electron 184.0000081 magnetization augmentation part 6.3927181 magnetization Broyden mixing: rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20351.95966872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24357077 PAW double counting = 10125.21290581 -9979.72188724 entropy T*S EENTRO = 0.04919924 eigenvalues EBANDS = -2533.00811585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02005479 eV energy without entropy = -389.06925403 energy(sigma->0) = -389.03645454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3453314E+01 (-0.1347748E+01) number of electron 184.0000079 magnetization augmentation part 6.1006462 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20495.00884322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.44367216 PAW double counting = 15025.75622730 -14880.98810565 entropy T*S EENTRO = 0.02868877 eigenvalues EBANDS = -2393.96232147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56674090 eV energy without entropy = -385.59542967 energy(sigma->0) = -385.57630383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1463031E+01 (-0.2155195E+00) number of electron 184.0000079 magnetization augmentation part 6.1961661 magnetization Broyden mixing: rms(total) = 0.43380E+00 rms(broyden)= 0.43373E+00 rms(prec ) = 0.45308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 2.2749 1.0747 1.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20568.40239613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.41436950 PAW double counting = 17242.30563818 -17097.74921182 entropy T*S EENTRO = 0.03876071 eigenvalues EBANDS = -2322.87481178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10371014 eV energy without entropy = -384.14247085 energy(sigma->0) = -384.11663037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5398477E+00 (-0.1595886E+00) number of electron 184.0000079 magnetization augmentation part 6.1686116 magnetization Broyden mixing: rms(total) = 0.13372E+00 rms(broyden)= 0.13357E+00 rms(prec ) = 0.15233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.2858 1.1093 0.9327 0.9327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20651.35892693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.60424560 PAW double counting = 18936.59706612 -18792.34836450 entropy T*S EENTRO = 0.02307227 eigenvalues EBANDS = -2243.24489618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56386242 eV energy without entropy = -383.58693469 energy(sigma->0) = -383.57155317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7147065E-01 (-0.2612542E-01) number of electron 184.0000080 magnetization augmentation part 6.1608751 magnetization Broyden mixing: rms(total) = 0.10518E+00 rms(broyden)= 0.10499E+00 rms(prec ) = 0.12218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1988 2.3132 1.0632 1.0632 0.7773 0.7773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20668.04012108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02207455 PAW double counting = 18990.71584502 -18846.43608663 entropy T*S EENTRO = 0.03817269 eigenvalues EBANDS = -2226.95621753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49239177 eV energy without entropy = -383.53056446 energy(sigma->0) = -383.50511600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1891388E-01 (-0.3182546E-01) number of electron 184.0000078 magnetization augmentation part 6.1560582 magnetization Broyden mixing: rms(total) = 0.10089E+00 rms(broyden)= 0.10069E+00 rms(prec ) = 0.11860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 2.2616 1.1049 1.1049 1.2971 0.9271 0.3739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20677.16018583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23386426 PAW double counting = 19020.89153943 -18876.58978138 entropy T*S EENTRO = 0.04153190 eigenvalues EBANDS = -2218.05438747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47347789 eV energy without entropy = -383.51500979 energy(sigma->0) = -383.48732185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1666876E-01 (-0.3259930E-01) number of electron 184.0000079 magnetization augmentation part 6.1596987 magnetization Broyden mixing: rms(total) = 0.91093E-01 rms(broyden)= 0.90836E-01 rms(prec ) = 0.10419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 2.1327 1.7861 1.0598 1.0598 0.7435 0.7435 0.3358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20691.70466358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45231132 PAW double counting = 19007.63698653 -18863.28016769 entropy T*S EENTRO = 0.03897641 eigenvalues EBANDS = -2203.76419331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45680913 eV energy without entropy = -383.49578553 energy(sigma->0) = -383.46980126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2667938E-01 (-0.6445913E-02) number of electron 184.0000080 magnetization augmentation part 6.1557186 magnetization Broyden mixing: rms(total) = 0.57400E-01 rms(broyden)= 0.57237E-01 rms(prec ) = 0.70004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 2.1120 2.1120 1.0844 1.0844 0.6868 0.6868 0.5911 0.4307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20701.23163306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62574162 PAW double counting = 18998.04729802 -18853.66921163 entropy T*S EENTRO = 0.04519479 eigenvalues EBANDS = -2194.41146068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43012975 eV energy without entropy = -383.47532454 energy(sigma->0) = -383.44519468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9379526E-02 (-0.2957189E-02) number of electron 184.0000079 magnetization augmentation part 6.1536406 magnetization Broyden mixing: rms(total) = 0.38637E-01 rms(broyden)= 0.38594E-01 rms(prec ) = 0.49518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 2.5452 2.5452 1.0921 1.0921 0.8647 0.8647 0.7479 0.5793 0.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20712.57799490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80779216 PAW double counting = 18988.82480187 -18844.42073036 entropy T*S EENTRO = 0.04402243 eigenvalues EBANDS = -2183.26258261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42075022 eV energy without entropy = -383.46477265 energy(sigma->0) = -383.43542436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2517354E-02 (-0.2822306E-02) number of electron 184.0000079 magnetization augmentation part 6.1507466 magnetization Broyden mixing: rms(total) = 0.36646E-01 rms(broyden)= 0.36478E-01 rms(prec ) = 0.43665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1706 2.6673 2.6673 1.1244 1.1244 1.0026 0.8018 0.8018 0.5648 0.5648 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20730.76875392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07194822 PAW double counting = 18966.30072359 -18821.86130667 entropy T*S EENTRO = 0.04530436 eigenvalues EBANDS = -2165.37008965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41823287 eV energy without entropy = -383.46353723 energy(sigma->0) = -383.43333432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1122388E-02 (-0.6308631E-03) number of electron 184.0000079 magnetization augmentation part 6.1506058 magnetization Broyden mixing: rms(total) = 0.18816E-01 rms(broyden)= 0.18723E-01 rms(prec ) = 0.25087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1828 3.2360 2.5514 1.0893 1.0893 0.9925 0.8522 0.8522 0.7532 0.7532 0.4540 0.3871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20736.45712165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14145233 PAW double counting = 18961.08203036 -18816.63644870 entropy T*S EENTRO = 0.04614776 eigenvalues EBANDS = -2159.75935656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41935525 eV energy without entropy = -383.46550301 energy(sigma->0) = -383.43473784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5923089E-02 (-0.3568332E-03) number of electron 184.0000079 magnetization augmentation part 6.1497143 magnetization Broyden mixing: rms(total) = 0.13459E-01 rms(broyden)= 0.13451E-01 rms(prec ) = 0.18370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 3.5212 2.5045 1.2529 1.2529 1.0804 0.9103 0.9103 0.7865 0.7865 0.6382 0.5154 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20744.44301991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21573313 PAW double counting = 18943.62224974 -18799.16664301 entropy T*S EENTRO = 0.04801364 eigenvalues EBANDS = -2151.86555313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42527834 eV energy without entropy = -383.47329198 energy(sigma->0) = -383.44128289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8801893E-02 (-0.2681103E-03) number of electron 184.0000079 magnetization augmentation part 6.1487974 magnetization Broyden mixing: rms(total) = 0.12521E-01 rms(broyden)= 0.12478E-01 rms(prec ) = 0.15935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2009 3.6181 2.5178 1.3819 1.3819 0.9249 0.9249 0.9874 0.9874 0.7195 0.7195 0.3860 0.5315 0.5315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20750.56959113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25908637 PAW double counting = 18936.88003039 -18792.42433589 entropy T*S EENTRO = 0.05052489 eigenvalues EBANDS = -2145.79373607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43408023 eV energy without entropy = -383.48460512 energy(sigma->0) = -383.45092186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.8872423E-02 (-0.3310155E-03) number of electron 184.0000079 magnetization augmentation part 6.1486337 magnetization Broyden mixing: rms(total) = 0.10486E-01 rms(broyden)= 0.10476E-01 rms(prec ) = 0.12425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2442 3.9463 2.5299 1.8956 1.3136 1.0256 1.0256 0.9698 0.9698 0.7381 0.7381 0.6906 0.6906 0.3859 0.4999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20754.90963980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27097463 PAW double counting = 18933.04907867 -18788.59296271 entropy T*S EENTRO = 0.05048705 eigenvalues EBANDS = -2141.47483170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44295266 eV energy without entropy = -383.49343970 energy(sigma->0) = -383.45978167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4949088E-02 (-0.1625781E-03) number of electron 184.0000079 magnetization augmentation part 6.1490655 magnetization Broyden mixing: rms(total) = 0.13191E-01 rms(broyden)= 0.13183E-01 rms(prec ) = 0.14395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 4.4222 2.5053 2.1668 0.9147 0.9147 1.1775 1.0745 1.0745 0.7682 0.7682 0.8301 0.8301 0.5871 0.5114 0.3858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20757.74087603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28293758 PAW double counting = 18931.93162017 -18787.47418500 entropy T*S EENTRO = 0.04992163 eigenvalues EBANDS = -2138.66126128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44790175 eV energy without entropy = -383.49782337 energy(sigma->0) = -383.46454229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.1192847E-02 (-0.1567484E-03) number of electron 184.0000079 magnetization augmentation part 6.1490521 magnetization Broyden mixing: rms(total) = 0.91495E-02 rms(broyden)= 0.91301E-02 rms(prec ) = 0.10647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 4.8372 2.7771 2.3428 1.3707 1.0699 1.0699 1.0900 1.0900 0.7599 0.7599 0.7938 0.7938 0.7198 0.7198 0.5023 0.3860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20759.05182829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29363515 PAW double counting = 18931.16769173 -18786.70954724 entropy T*S EENTRO = 0.05087583 eigenvalues EBANDS = -2137.36386297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44909459 eV energy without entropy = -383.49997042 energy(sigma->0) = -383.46605320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6242899E-02 (-0.1601790E-03) number of electron 184.0000079 magnetization augmentation part 6.1487934 magnetization Broyden mixing: rms(total) = 0.80578E-02 rms(broyden)= 0.80307E-02 rms(prec ) = 0.89943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 5.8055 2.8057 2.4132 1.3298 1.2447 1.2447 1.0097 1.0097 0.7659 0.7659 0.8219 0.8219 0.7938 0.6422 0.6422 0.4995 0.3860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20760.80603140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29163116 PAW double counting = 18935.26987469 -18790.81140837 entropy T*S EENTRO = 0.04993075 eigenvalues EBANDS = -2135.61327552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45533749 eV energy without entropy = -383.50526825 energy(sigma->0) = -383.47198108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3205161E-02 (-0.3105765E-04) number of electron 184.0000079 magnetization augmentation part 6.1486420 magnetization Broyden mixing: rms(total) = 0.39962E-02 rms(broyden)= 0.39886E-02 rms(prec ) = 0.46470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 6.1906 2.8890 2.3046 1.4402 1.2965 1.2965 0.9303 0.9303 0.7651 0.7651 0.9431 0.9431 0.7719 0.7719 0.6779 0.6779 0.3860 0.4999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20761.90924089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29500479 PAW double counting = 18937.09925610 -18792.64001200 entropy T*S EENTRO = 0.05020360 eigenvalues EBANDS = -2134.51769545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45854265 eV energy without entropy = -383.50874625 energy(sigma->0) = -383.47527719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2774659E-02 (-0.1761823E-04) number of electron 184.0000079 magnetization augmentation part 6.1486837 magnetization Broyden mixing: rms(total) = 0.25519E-02 rms(broyden)= 0.25419E-02 rms(prec ) = 0.29821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 6.7207 3.0030 2.3746 1.7448 1.7448 1.0392 1.0392 1.0862 1.0591 1.0591 0.7729 0.7729 0.8220 0.8220 0.3860 0.6628 0.5006 0.6222 0.6222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20762.36827402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29104252 PAW double counting = 18937.26205742 -18792.80210065 entropy T*S EENTRO = 0.05021393 eigenvalues EBANDS = -2134.05819772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46131731 eV energy without entropy = -383.51153124 energy(sigma->0) = -383.47805529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2479103E-02 (-0.1081874E-04) number of electron 184.0000079 magnetization augmentation part 6.1486556 magnetization Broyden mixing: rms(total) = 0.27422E-02 rms(broyden)= 0.27389E-02 rms(prec ) = 0.31035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 7.3347 3.3481 2.2381 2.0801 2.0801 0.7871 0.7871 1.0792 1.0792 0.8509 0.8509 0.9739 0.9739 0.8620 0.8620 0.7138 0.7138 0.7143 0.3860 0.5003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20762.76599134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28854620 PAW double counting = 18937.82032958 -18793.36011821 entropy T*S EENTRO = 0.05026871 eigenvalues EBANDS = -2133.66077255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46379641 eV energy without entropy = -383.51406512 energy(sigma->0) = -383.48055265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1738307E-02 (-0.7685892E-05) number of electron 184.0000079 magnetization augmentation part 6.1485889 magnetization Broyden mixing: rms(total) = 0.10857E-02 rms(broyden)= 0.10781E-02 rms(prec ) = 0.13035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 7.6923 3.9819 2.3906 2.3906 1.4615 1.4615 1.2265 1.1098 1.1098 0.7825 0.7825 0.8459 0.8459 0.9332 0.9332 0.9087 0.3860 0.6635 0.6635 0.6824 0.5004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20763.02692255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28557177 PAW double counting = 18938.10834452 -18793.64796532 entropy T*S EENTRO = 0.05033987 eigenvalues EBANDS = -2133.39884421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46553472 eV energy without entropy = -383.51587460 energy(sigma->0) = -383.48231468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9699795E-03 (-0.5284312E-05) number of electron 184.0000079 magnetization augmentation part 6.1485521 magnetization Broyden mixing: rms(total) = 0.11648E-02 rms(broyden)= 0.11639E-02 rms(prec ) = 0.12994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 7.8373 4.3644 2.4905 2.4905 1.5449 1.5449 1.1555 1.1555 1.0624 1.0624 1.1094 0.7885 0.7885 0.8428 0.8428 0.8854 0.8854 0.3860 0.5004 0.6889 0.6792 0.6792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20763.10750367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28384203 PAW double counting = 18939.08012421 -18794.61988690 entropy T*S EENTRO = 0.05033694 eigenvalues EBANDS = -2133.31735852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46650470 eV energy without entropy = -383.51684164 energy(sigma->0) = -383.48328368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4994101E-03 (-0.3011174E-05) number of electron 184.0000079 magnetization augmentation part 6.1485886 magnetization Broyden mixing: rms(total) = 0.10632E-02 rms(broyden)= 0.10593E-02 rms(prec ) = 0.11789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5609 8.0360 4.7409 2.5472 2.5472 1.7113 1.7113 1.3005 1.3005 0.7877 0.7877 1.0787 1.0787 0.8533 0.8533 0.9195 0.9195 0.8950 0.8950 0.3860 0.5004 0.6930 0.6794 0.6794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20763.14424954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28251618 PAW double counting = 18938.59583908 -18794.13554730 entropy T*S EENTRO = 0.05026434 eigenvalues EBANDS = -2133.27976807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46700411 eV energy without entropy = -383.51726845 energy(sigma->0) = -383.48375889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1924571E-03 (-0.8222770E-06) number of electron 184.0000079 magnetization augmentation part 6.1485585 magnetization Broyden mixing: rms(total) = 0.45882E-03 rms(broyden)= 0.45616E-03 rms(prec ) = 0.51595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5881 8.2341 5.2546 2.7326 2.5025 1.8574 1.8574 1.2399 1.2399 0.7887 0.7887 1.1029 1.1029 0.8501 0.8501 1.0279 1.0279 0.9006 0.9006 0.9168 0.3860 0.5004 0.6904 0.6808 0.6808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20763.16773600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28249707 PAW double counting = 18938.74339413 -18794.28319850 entropy T*S EENTRO = 0.05025800 eigenvalues EBANDS = -2133.25635247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46719657 eV energy without entropy = -383.51745456 energy(sigma->0) = -383.48394923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1507266E-03 (-0.6656299E-06) number of electron 184.0000079 magnetization augmentation part 6.1485359 magnetization Broyden mixing: rms(total) = 0.63168E-03 rms(broyden)= 0.63026E-03 rms(prec ) = 0.70758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5932 8.3252 5.4421 2.9269 2.5120 1.8737 1.6506 1.6506 1.1330 1.1330 0.7880 0.7880 0.8514 0.8514 1.1069 1.1069 0.9564 0.9564 1.0005 1.0005 0.3860 0.8380 0.5004 0.6937 0.6786 0.6786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20763.19299878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28260893 PAW double counting = 18938.68166505 -18794.22156012 entropy T*S EENTRO = 0.05024275 eigenvalues EBANDS = -2133.23124633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46734729 eV energy without entropy = -383.51759005 energy(sigma->0) = -383.48409488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4997728E-04 (-0.2923082E-06) number of electron 184.0000079 magnetization augmentation part 6.1485499 magnetization Broyden mixing: rms(total) = 0.26355E-03 rms(broyden)= 0.26115E-03 rms(prec ) = 0.29025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6149 8.3765 5.6305 3.2618 2.4934 1.9031 1.9031 1.5129 1.5129 1.1016 1.1016 1.1823 1.1823 0.7881 0.7881 0.8551 0.8551 0.9239 0.9239 1.0099 0.8723 0.8723 0.3860 0.5004 0.6903 0.6796 0.6796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20763.20116918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28256688 PAW double counting = 18938.53989130 -18794.07974983 entropy T*S EENTRO = 0.05027745 eigenvalues EBANDS = -2133.22315509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46739727 eV energy without entropy = -383.51767472 energy(sigma->0) = -383.48415642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5668793E-04 (-0.3212944E-06) number of electron 184.0000079 magnetization augmentation part 6.1485506 magnetization Broyden mixing: rms(total) = 0.23277E-03 rms(broyden)= 0.23214E-03 rms(prec ) = 0.25038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5987 8.5554 5.7652 3.3833 2.5492 1.9412 1.9412 1.4698 1.4698 1.3020 1.0270 1.0270 0.7878 0.7878 0.8490 0.8490 0.9581 0.9581 1.0336 1.0336 0.3860 0.8763 0.8763 0.5004 0.7828 0.6964 0.6797 0.6797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20763.21924679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28271631 PAW double counting = 18938.54782473 -18794.08768908 entropy T*S EENTRO = 0.05028901 eigenvalues EBANDS = -2133.20528935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46745396 eV energy without entropy = -383.51774297 energy(sigma->0) = -383.48421696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8256304E-05 (-0.5260497E-07) number of electron 184.0000079 magnetization augmentation part 6.1485506 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.92223561 -Hartree energ DENC = -20763.22151054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28268146 PAW double counting = 18938.50546669 -18794.04533121 entropy T*S EENTRO = 0.05028374 eigenvalues EBANDS = -2133.20299356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46746222 eV energy without entropy = -383.51774596 energy(sigma->0) = -383.48422346 -------------------------------------------------------------------------------------------------------- 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 -57.5839 2 -57.4214 3 -57.9655 4 -57.6531 5 -57.5610 6 -58.0261 7 -93.0660 8 -93.5214 9 -93.0481 10 -92.7704 11 -92.7664 12 -93.1812 13 -93.5816 14 -93.1347 15 -92.8181 16 -92.7835 17 -79.3668 18 -79.7079 19 -80.4341 20 -80.2484 21 -79.5125 22 -79.8155 23 -80.5018 24 -80.3122 25 -71.9702 26 -72.2118 27 -72.2445 28 -71.9323 29 -72.1465 30 -72.3214 31 -41.7033 32 -41.6083 33 -43.4125 34 -41.2185 35 -41.1723 36 -41.2817 37 -41.7607 38 -41.7975 39 -41.7286 40 -44.7597 41 -44.6961 42 -39.7539 43 -39.7434 44 -39.6854 45 -39.7658 46 -39.7154 47 -39.7951 48 -42.9118 49 -42.9302 50 -42.8941 51 -42.9625 52 -41.7719 53 -41.6909 54 -43.5316 55 -41.4255 56 -41.3613 57 -41.4762 58 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-5.8915 2.00001 89 -5.3857 2.05903 90 -5.3853 2.05875 91 -5.3361 1.98095 92 -5.3107 1.90127 93 -0.8336 -0.00000 94 -0.7634 -0.00000 95 -0.3697 -0.00000 96 -0.3093 -0.00000 97 -0.1947 -0.00000 98 -0.1075 -0.00000 99 -0.0478 -0.00000 100 -0.0133 -0.00000 101 0.1505 0.00000 102 0.2507 0.00000 103 0.2884 0.00000 104 0.3447 0.00000 105 0.3849 0.00000 106 0.4069 0.00000 107 0.5248 0.00000 108 0.5353 0.00000 109 0.5638 0.00000 110 0.6118 0.00000 111 0.6573 0.00000 112 0.6659 0.00000 113 0.6695 0.00000 114 0.7036 0.00000 115 0.7481 0.00000 116 0.7709 0.00000 117 0.8080 0.00000 118 0.8190 0.00000 119 0.8393 0.00000 120 0.8533 0.00000 121 0.9082 0.00000 122 0.9191 0.00000 123 0.9353 0.00000 124 1.0509 0.00000 125 1.0622 0.00000 126 1.0717 0.00000 127 1.0970 0.00000 128 1.1162 0.00000 129 1.1574 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.251 -3.072 0.102 0.204 -0.037 0.015 0.032 -0.006 -3.072 1.329 -0.077 -0.160 0.035 -0.008 -0.018 0.004 0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.204 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.037 0.035 -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 0.032 -0.018 -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 5000.20656 3984.06150 5421.64140 646.41641 -455.50365 1351.93547 Hartree 6975.86323 6118.09693 7669.27459 545.95658 -383.86080 1301.51141 E(xc) -723.88192 -724.17840 -723.97184 0.27355 -0.30199 -0.05555 Local -13967.42766-12091.17352-15058.50501 -1184.42809 817.73994 -2655.17185 n-local -65.20698 -62.94969 -64.77596 0.01331 -0.17758 -1.36268 augment 10.94074 10.20010 10.08252 -0.36395 1.45636 -0.05470 Kinetic 2746.32671 2742.29082 2722.53751 -7.45738 20.76865 3.53762 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4165698 -10.8895167 -10.9540474 0.4104274 0.1209200 0.3397273 in kB -1.8543547 -1.9385485 -1.9500363 0.0730642 0.0215261 0.0604781 external PRESSURE = -1.9143132 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 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.978E+02 -.310E+02 -.107E+03 -.967E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.328E+01 0.864E-04 -.536E-04 0.231E-03 0.566E+02 0.183E+03 0.278E+02 -.563E+02 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-.288E+02 -.579E+02 -.553E+02 0.301E+02 0.648E+02 0.569E+02 -.133E+01 -.687E+01 -.167E+01 0.150E-03 0.823E-03 0.109E-03 -.761E+02 0.574E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.677E-03 -.477E-03 0.244E-04 -.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.572E-03 -.160E-03 0.526E-03 -.353E+02 0.833E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 -.241E-03 0.609E-03 -.509E-03 ----------------------------------------------------------------------------------------------- 0.391E+02 -.589E+02 -.314E+02 0.128E-12 0.298E-12 0.341E-12 -.391E+02 0.588E+02 0.314E+02 0.832E-04 -.583E-02 -.495E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30795 10.55534 4.77349 0.005644 0.000901 -0.015311 7.86697 7.95242 4.04068 0.013514 -0.017173 0.009707 3.96109 9.13108 3.29274 0.005001 -0.008465 -0.005954 19.49810 12.76077 7.41629 0.020797 0.042027 0.017451 16.60722 11.60756 7.44212 0.028729 0.122798 -0.063887 17.99962 15.50399 7.41439 -0.005956 -0.024341 0.009048 7.92537 9.81542 4.14649 0.017639 0.006926 -0.002522 4.90742 10.72555 3.55819 0.006190 -0.021657 0.011390 10.66970 10.80089 5.28755 -0.002435 -0.043153 -0.008090 13.33933 9.50867 5.29513 0.039219 -0.074253 0.020439 11.10062 8.45720 7.15415 0.008877 0.005793 -0.016972 18.31576 11.48475 6.70027 0.003373 0.030350 -0.054655 19.42810 14.49457 6.74439 -0.060037 -0.027690 -0.028758 19.22213 8.43153 6.64465 0.018170 0.034639 -0.007325 17.27511 6.40364 5.58807 0.020522 0.026237 -0.019150 17.12203 7.32266 8.51325 0.006976 -0.018351 0.015690 8.30336 10.47694 2.67912 0.001197 -0.015766 -0.004696 9.12565 10.22118 5.21037 -0.017701 0.001084 -0.008476 5.64243 11.24156 2.14416 0.004304 0.000558 -0.000199 3.84723 11.94685 3.96279 0.001493 0.013273 0.003585 18.24160 11.65010 5.05271 -0.003517 0.037329 0.051971 18.90471 9.99081 7.06248 0.034109 -0.062576 0.004424 19.29881 14.27873 5.08660 0.018042 0.008036 0.009909 20.85408 15.32159 6.97892 0.043555 0.014698 -0.005896 11.71250 9.54171 5.91162 -0.084699 -0.004611 0.029781 10.22697 9.21345 8.43431 -0.009573 -0.005330 -0.000112 13.99234 11.10203 5.38286 0.034336 0.136185 -0.031449 17.86223 7.38893 6.91581 -0.014997 -0.011217 -0.002908 18.17848 7.69731 9.81776 -0.004537 -0.007241 -0.005817 18.32672 5.15006 5.02833 -0.007396 0.012308 -0.007825 5.96009 9.98297 5.65025 -0.006544 -0.003407 0.007308 6.54355 11.57173 5.13594 0.003007 0.007235 -0.000506 7.53810 10.87978 2.21789 -0.007088 0.003144 -0.007078 7.71255 7.49220 5.02808 -0.004445 -0.004134 0.003873 8.81868 7.57107 3.63953 -0.007564 0.003751 0.002995 7.06420 7.60982 3.37069 -0.011131 -0.000414 -0.008256 3.16571 9.25465 2.54156 0.001406 0.002252 0.002828 3.49499 8.77569 4.22539 -0.000457 0.005404 -0.001863 4.63340 8.33469 2.93813 -0.008971 0.005449 0.004010 5.08759 11.70355 1.49637 -0.008657 0.008061 -0.008905 2.99563 11.70059 4.35354 -0.009422 -0.010064 0.006642 11.16144 11.19882 3.93978 0.004341 0.009381 -0.009143 10.63606 11.97579 6.20245 -0.001389 0.028240 0.023458 14.06621 8.46356 6.08726 -0.015932 0.023324 -0.022962 13.40877 9.16300 3.84743 -0.012987 -0.036151 -0.060280 10.15655 7.47426 6.54935 0.000756 0.000056 -0.002255 12.28503 7.77224 7.74258 0.001858 -0.001040 -0.001945 9.27860 9.54310 8.27058 -0.010062 -0.001595 -0.005643 10.70672 9.82106 9.09429 0.005045 0.009182 0.009844 14.68965 11.40302 4.70332 -0.038018 -0.046153 -0.019839 14.17045 11.54821 6.28058 -0.098739 -0.021256 -0.042624 19.37395 12.79197 8.51279 0.003900 -0.002483 -0.009412 20.51963 12.38609 7.22997 0.029549 0.001604 -0.003275 18.61391 12.49763 4.72574 -0.022024 -0.040325 0.017451 16.60687 11.40966 8.51996 0.025901 -0.000339 0.143285 15.95335 10.86693 6.96340 0.028503 -0.066554 0.011591 16.16930 12.60658 7.27247 0.042547 -0.061908 0.029204 17.97679 16.51201 6.97361 0.000647 0.015918 -0.005439 18.06110 15.61371 8.50891 -0.000108 0.004960 -0.009007 17.03718 15.02024 7.18673 0.013447 0.009463 0.002339 19.53880 15.02705 4.51716 -0.000876 -0.007975 0.003532 20.86596 16.02205 7.64789 0.001818 0.017825 0.014947 19.56870 8.33127 5.19256 -0.002453 0.003187 0.016009 20.39840 8.02464 7.46611 -0.000246 0.002486 0.003568 16.02284 5.76421 6.08038 -0.013184 -0.005563 0.006015 17.03043 7.26131 4.39366 0.000553 -0.007101 0.010364 16.00625 8.30979 8.60639 -0.006014 -0.000248 0.005794 16.60628 5.93303 8.68836 0.007392 0.007861 -0.002342 18.37592 8.66926 10.04114 0.002201 0.004644 0.000128 18.98935 7.11538 10.01407 -0.002216 0.005473 0.001147 19.06512 5.37153 4.36428 -0.006097 -0.001332 0.000391 18.61264 4.39462 5.64689 0.000909 -0.012175 0.000662 ----------------------------------------------------------------------------------- total drift: -0.003409 -0.013610 0.004572 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4674622157 eV energy without entropy= -383.5177459573 energy(sigma->0) = -383.48422346 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.673 1.509 0.017 2.199 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.961 0.266 1.905 10 0.679 0.987 0.241 1.907 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.950 14 0.673 0.965 0.274 1.913 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.964 2.235 0.014 3.212 27 0.965 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 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 0.155 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 0.152 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 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 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 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 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 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 718.213 User time (sec): 638.994 System time (sec): 79.219 Elapsed time (sec): 719.509 Maximum memory used (kb): 1304756. Average memory used (kb): N/A Minor page faults: 387583 Major page faults: 0 Voluntary context switches: 13116