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 13:58:26 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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.260 0.398 0.265- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 53 1.10 52 1.10 13 1.86 12 1.89 5 0.556 0.580 0.501- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.353 0.541 0.349- 43 1.49 42 1.50 18 1.66 25 1.75 10 0.442 0.476 0.348- 45 1.49 44 1.51 27 1.73 25 1.75 11 0.367 0.423 0.473- 47 1.48 46 1.48 26 1.72 25 1.77 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.650 0.725 0.454- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.50 30 1.72 28 1.73 16 0.574 0.366 0.573- 67 1.49 68 1.49 29 1.74 28 1.78 17 0.274 0.524 0.174- 33 0.98 7 1.66 18 0.301 0.511 0.343- 7 1.65 9 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.67 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.610 0.582 0.342- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.714 0.343- 61 0.96 13 1.68 24 0.698 0.766 0.469- 62 0.98 13 1.66 25 0.388 0.477 0.390- 10 1.75 9 1.75 11 1.77 26 0.338 0.461 0.558- 49 1.01 48 1.02 11 1.72 27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.464- 15 1.73 14 1.74 16 1.78 29 0.610 0.385 0.660- 69 0.93 70 0.95 16 1.74 30 0.613 0.257 0.340- 72 1.03 71 1.05 15 1.72 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.11 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.370 0.561 0.258- 9 1.50 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.423 0.401- 10 1.51 45 0.444 0.458 0.251- 10 1.49 46 0.336 0.374 0.432- 11 1.48 47 0.407 0.389 0.512- 11 1.48 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.01 50 0.487 0.570 0.308- 27 1.02 51 0.469 0.578 0.414- 27 1.02 52 0.649 0.640 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.557 0.571 0.573- 5 1.10 56 0.535 0.542 0.470- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.96 62 0.698 0.801 0.514- 24 0.98 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.50 67 0.536 0.414 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.431 0.673- 29 0.93 70 0.634 0.357 0.671- 29 0.95 71 0.638 0.268 0.294- 30 1.05 72 0.623 0.219 0.380- 30 1.03 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) 0.207895240 0.528200140 0.314025070 0.259594880 0.397699890 0.265488050 0.129411470 0.457111430 0.215224180 0.652893020 0.638055110 0.498659210 0.556418500 0.579755110 0.501348980 0.602661860 0.774779390 0.498253990 0.261577840 0.490919100 0.272173950 0.161095000 0.536761840 0.233091860 0.353090270 0.540851330 0.348530970 0.442031970 0.475700230 0.347896260 0.367387230 0.422755920 0.473209330 0.613256190 0.573836300 0.451237500 0.650318570 0.724513950 0.453634450 0.643374710 0.421200260 0.447689600 0.578433990 0.320079290 0.377467750 0.573569120 0.365718620 0.572912840 0.274251370 0.523607000 0.174033190 0.301300360 0.511337330 0.342711780 0.185509210 0.562678580 0.138836390 0.125797390 0.597669640 0.260369470 0.610294740 0.582346390 0.341601510 0.633134940 0.498979530 0.474992100 0.646191900 0.713635910 0.343058030 0.697757330 0.765968470 0.469248060 0.387683030 0.477321540 0.389960170 0.338406900 0.461129970 0.557950270 0.463742990 0.555834480 0.353677580 0.597842610 0.368888540 0.464477990 0.609678340 0.385416330 0.660090030 0.612633440 0.257486830 0.339659790 0.196214960 0.499672530 0.372497940 0.215736460 0.579165880 0.337855340 0.248662570 0.544147830 0.143381060 0.254374500 0.374889590 0.331303920 0.291275610 0.378581280 0.238794340 0.232849380 0.380888910 0.220828570 0.102912040 0.463438510 0.165073680 0.113815200 0.439470860 0.277469510 0.151796530 0.417160700 0.191710850 0.166979440 0.585818470 0.095609000 0.097317190 0.585306500 0.286237130 0.369635830 0.560831780 0.258304070 0.351908590 0.599178620 0.409764760 0.466498880 0.423365300 0.401401240 0.443891900 0.457631910 0.251386380 0.336098360 0.374204530 0.432471140 0.406848580 0.389226530 0.511798150 0.306506610 0.477348270 0.546882640 0.354231920 0.491511860 0.601932110 0.487241050 0.570261300 0.308214480 0.468718660 0.578413680 0.413620000 0.648899140 0.639524370 0.571769420 0.686891020 0.619270790 0.486232100 0.622815980 0.624315030 0.319457510 0.556797210 0.570509910 0.573468710 0.534518460 0.542238270 0.470469130 0.541518930 0.629499740 0.489586080 0.601802770 0.825215620 0.468743940 0.604742140 0.780329630 0.571218210 0.570626500 0.750556560 0.483080280 0.653961400 0.750827580 0.305204840 0.698068570 0.801253610 0.514460460 0.654915940 0.416102120 0.350357680 0.682541470 0.400624270 0.501954830 0.536562070 0.288046090 0.409717890 0.570129940 0.363043030 0.296864870 0.535981740 0.414440290 0.577907470 0.556314140 0.296037370 0.583239680 0.614762770 0.430519190 0.672886050 0.634318970 0.357116260 0.671103280 0.638134900 0.268244400 0.293947620 0.622625210 0.218835400 0.380091400 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) 0.20789524 0.52820014 0.31402507 0.25959488 0.39769989 0.26548805 0.12941147 0.45711143 0.21522418 0.65289302 0.63805511 0.49865921 0.55641850 0.57975511 0.50134898 0.60266186 0.77477939 0.49825399 0.26157784 0.49091910 0.27217395 0.16109500 0.53676184 0.23309186 0.35309027 0.54085133 0.34853097 0.44203197 0.47570023 0.34789626 0.36738723 0.42275592 0.47320933 0.61325619 0.57383630 0.45123750 0.65031857 0.72451395 0.45363445 0.64337471 0.42120026 0.44768960 0.57843399 0.32007929 0.37746775 0.57356912 0.36571862 0.57291284 0.27425137 0.52360700 0.17403319 0.30130036 0.51133733 0.34271178 0.18550921 0.56267858 0.13883639 0.12579739 0.59766964 0.26036947 0.61029474 0.58234639 0.34160151 0.63313494 0.49897953 0.47499210 0.64619190 0.71363591 0.34305803 0.69775733 0.76596847 0.46924806 0.38768303 0.47732154 0.38996017 0.33840690 0.46112997 0.55795027 0.46374299 0.55583448 0.35367758 0.59784261 0.36888854 0.46447799 0.60967834 0.38541633 0.66009003 0.61263344 0.25748683 0.33965979 0.19621496 0.49967253 0.37249794 0.21573646 0.57916588 0.33785534 0.24866257 0.54414783 0.14338106 0.25437450 0.37488959 0.33130392 0.29127561 0.37858128 0.23879434 0.23284938 0.38088891 0.22082857 0.10291204 0.46343851 0.16507368 0.11381520 0.43947086 0.27746951 0.15179653 0.41716070 0.19171085 0.16697944 0.58581847 0.09560900 0.09731719 0.58530650 0.28623713 0.36963583 0.56083178 0.25830407 0.35190859 0.59917862 0.40976476 0.46649888 0.42336530 0.40140124 0.44389190 0.45763191 0.25138638 0.33609836 0.37420453 0.43247114 0.40684858 0.38922653 0.51179815 0.30650661 0.47734827 0.54688264 0.35423192 0.49151186 0.60193211 0.48724105 0.57026130 0.30821448 0.46871866 0.57841368 0.41362000 0.64889914 0.63952437 0.57176942 0.68689102 0.61927079 0.48623210 0.62281598 0.62431503 0.31945751 0.55679721 0.57050991 0.57346871 0.53451846 0.54223827 0.47046913 0.54151893 0.62949974 0.48958608 0.60180277 0.82521562 0.46874394 0.60474214 0.78032963 0.57121821 0.57062650 0.75055656 0.48308028 0.65396140 0.75082758 0.30520484 0.69806857 0.80125361 0.51446046 0.65491594 0.41610212 0.35035768 0.68254147 0.40062427 0.50195483 0.53656207 0.28804609 0.40971789 0.57012994 0.36304303 0.29686487 0.53598174 0.41444029 0.57790747 0.55631414 0.29603737 0.58323968 0.61476277 0.43051919 0.67288605 0.63431897 0.35711626 0.67110328 0.63813490 0.26824440 0.29394762 0.62262521 0.21883540 0.38009140 position of ions in cartesian coordinates (Angst): 6.23685720 10.56400280 4.71037605 7.78784640 7.95399780 3.98232075 3.88234410 9.14222860 3.22836270 19.58679060 12.76110220 7.47988815 16.69255500 11.59510220 7.52023470 18.07985580 15.49558780 7.47380985 7.84733520 9.81838200 4.08260925 4.83285000 10.73523680 3.49637790 10.59270810 10.81702660 5.22796455 13.26095910 9.51400460 5.21844390 11.02161690 8.45511840 7.09813995 18.39768570 11.47672600 6.76856250 19.50955710 14.49027900 6.80451675 19.30124130 8.42400520 6.71534400 17.35301970 6.40158580 5.66201625 17.20707360 7.31437240 8.59369260 8.22754110 10.47214000 2.61049785 9.03901080 10.22674660 5.14067670 5.56527630 11.25357160 2.08254585 3.77392170 11.95339280 3.90554205 18.30884220 11.64692780 5.12402265 18.99404820 9.97959060 7.12488150 19.38575700 14.27271820 5.14587045 20.93271990 15.31936940 7.03872090 11.63049090 9.54643080 5.84940255 10.15220700 9.22259940 8.36925405 13.91228970 11.11668960 5.30516370 17.93527830 7.37777080 6.96716985 18.29035020 7.70832660 9.90135045 18.37900320 5.14973660 5.09489685 5.88644880 9.99345060 5.58746910 6.47209380 11.58331760 5.06783010 7.45987710 10.88295660 2.15071590 7.63123500 7.49779180 4.96955880 8.73826830 7.57162560 3.58191510 6.98548140 7.61777820 3.31242855 3.08736120 9.26877020 2.47610520 3.41445600 8.78941720 4.16204265 4.55389590 8.34321400 2.87566275 5.00938320 11.71636940 1.43413500 2.91951570 11.70613000 4.29355695 11.08907490 11.21663560 3.87456105 10.55725770 11.98357240 6.14647140 13.99496640 8.46730600 6.02101860 13.31675700 9.15263820 3.77079570 10.08295080 7.48409060 6.48706710 12.20545740 7.78453060 7.67697225 9.19519830 9.54696540 8.20323960 10.62695760 9.83023720 9.02898165 14.61723150 11.40522600 4.62321720 14.06155980 11.56827360 6.20430000 19.46697420 12.79048740 8.57654130 20.60673060 12.38541580 7.29348150 18.68447940 12.48630060 4.79186265 16.70391630 11.41019820 8.60203065 16.03555380 10.84476540 7.05703695 16.24556790 12.58999480 7.34379120 18.05408310 16.50431240 7.03115910 18.14226420 15.60659260 8.56827315 17.11879500 15.01113120 7.24620420 19.61884200 15.01655160 4.57807260 20.94205710 16.02507220 7.71690690 19.64747820 8.32204240 5.25536520 20.47624410 8.01248540 7.52932245 16.09686210 5.76092180 6.14576835 17.10389820 7.26086060 4.45297305 16.07945220 8.28880580 8.66861205 16.68942420 5.92074740 8.74859520 18.44288310 8.61038380 10.09329075 19.02956910 7.14232520 10.06654920 19.14404700 5.36488800 4.40921430 18.67875630 4.37670800 5.70137100 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2387 Maximum index for augmentation-charges 1423 (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) : 0.1451413E+04 (-0.4420488E+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 = 14186.00706782 -Hartree energ DENC = -19700.61857725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93793355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00303878 eigenvalues EBANDS = -1103.75996217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.41337535 eV energy without entropy = 1451.41641413 energy(sigma->0) = 1451.41438828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1225650E+04 (-0.1150188E+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 = 14186.00706782 -Hartree energ DENC = -19700.61857725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93793355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03134492 eigenvalues EBANDS = -2329.44452597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.76319524 eV energy without entropy = 225.73185033 energy(sigma->0) = 225.75274694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5880324E+03 (-0.5843003E+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 = 14186.00706782 -Hartree energ DENC = -19700.61857725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93793355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01825148 eigenvalues EBANDS = -2917.46381859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.26919081 eV energy without entropy = -362.28744229 energy(sigma->0) = -362.27527464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7116903E+02 (-0.7091648E+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 = 14186.00706782 -Hartree energ DENC = -19700.61857725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93793355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04070060 eigenvalues EBANDS = -2988.65529313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.43821623 eV energy without entropy = -433.47891683 energy(sigma->0) = -433.45178310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587933E+01 (-0.1585520E+01) number of electron 184.0000049 magnetization augmentation part 8.3095514 magnetization Broyden mixing: rms(total) = 0.42729E+01 rms(broyden)= 0.42704E+01 rms(prec ) = 0.44334E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -19700.61857725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93793355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04095909 eigenvalues EBANDS = -2990.24348472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02614932 eV energy without entropy = -435.06710842 energy(sigma->0) = -435.03980236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4630009E+02 (-0.1486779E+02) number of electron 184.0000042 magnetization augmentation part 6.4118425 magnetization Broyden mixing: rms(total) = 0.20849E+01 rms(broyden)= 0.20841E+01 rms(prec ) = 0.21234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20130.34799836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.32790894 PAW double counting = 10121.12136406 -9975.65091494 entropy T*S EENTRO = 0.03929853 eigenvalues EBANDS = -2534.46449200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.72606036 eV energy without entropy = -388.76535889 energy(sigma->0) = -388.73915987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3486911E+01 (-0.1356559E+01) number of electron 184.0000041 magnetization augmentation part 6.1171528 magnetization Broyden mixing: rms(total) = 0.10449E+01 rms(broyden)= 0.10446E+01 rms(prec ) = 0.10700E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 1.2847 1.2847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20273.90648175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.57729198 PAW double counting = 15022.43436426 -14877.70093602 entropy T*S EENTRO = 0.02581359 eigenvalues EBANDS = -2394.91797494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.23914946 eV energy without entropy = -385.26496306 energy(sigma->0) = -385.24775399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1461903E+01 (-0.2212067E+00) number of electron 184.0000041 magnetization augmentation part 6.2099785 magnetization Broyden mixing: rms(total) = 0.43711E+00 rms(broyden)= 0.43704E+00 rms(prec ) = 0.45646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.2643 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20347.05204702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.53927861 PAW double counting = 17218.04617850 -17073.52982646 entropy T*S EENTRO = 0.03403984 eigenvalues EBANDS = -2324.06364307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77724619 eV energy without entropy = -383.81128603 energy(sigma->0) = -383.78859280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5515833E+00 (-0.1560780E+00) number of electron 184.0000040 magnetization augmentation part 6.1833278 magnetization Broyden mixing: rms(total) = 0.12714E+00 rms(broyden)= 0.12701E+00 rms(prec ) = 0.14587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 2.2917 1.1012 0.9372 0.9372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20429.82390078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.72917058 PAW double counting = 18899.42483521 -18755.21563511 entropy T*S EENTRO = 0.01953262 eigenvalues EBANDS = -2244.60843885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22566291 eV energy without entropy = -383.24519553 energy(sigma->0) = -383.23217378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7852922E-01 (-0.1747896E-01) number of electron 184.0000040 magnetization augmentation part 6.1753095 magnetization Broyden mixing: rms(total) = 0.89749E-01 rms(broyden)= 0.89667E-01 rms(prec ) = 0.10646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 2.2981 1.1705 0.9664 0.9092 0.9092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20447.37845032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19766309 PAW double counting = 18975.21016113 -18830.97152275 entropy T*S EENTRO = 0.03429824 eigenvalues EBANDS = -2227.48805649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14713369 eV energy without entropy = -383.18143193 energy(sigma->0) = -383.15856644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2851350E-01 (-0.1144315E-01) number of electron 184.0000040 magnetization augmentation part 6.1711991 magnetization Broyden mixing: rms(total) = 0.70981E-01 rms(broyden)= 0.70893E-01 rms(prec ) = 0.87792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2373 2.1520 1.6729 1.1133 1.1133 0.7426 0.6297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20459.76292639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44981492 PAW double counting = 18996.63143628 -18852.35517542 entropy T*S EENTRO = 0.03809292 eigenvalues EBANDS = -2215.36863592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11862019 eV energy without entropy = -383.15671311 energy(sigma->0) = -383.13131783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1192652E-01 (-0.1787603E-01) number of electron 184.0000040 magnetization augmentation part 6.1736670 magnetization Broyden mixing: rms(total) = 0.78842E-01 rms(broyden)= 0.78706E-01 rms(prec ) = 0.90857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 2.0058 2.0058 1.0692 1.0692 0.7706 0.7706 0.4331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20476.52140941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71159218 PAW double counting = 18979.22240419 -18834.88608009 entropy T*S EENTRO = 0.03689419 eigenvalues EBANDS = -2198.91886814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10669367 eV energy without entropy = -383.14358786 energy(sigma->0) = -383.11899173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1351514E-01 (-0.1271561E-01) number of electron 184.0000039 magnetization augmentation part 6.1685953 magnetization Broyden mixing: rms(total) = 0.68581E-01 rms(broyden)= 0.68355E-01 rms(prec ) = 0.80692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 2.1022 2.1022 1.0842 1.0842 0.8786 0.8786 0.4608 0.4608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20483.51364525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84745140 PAW double counting = 18980.14598154 -18835.80020771 entropy T*S EENTRO = 0.04143852 eigenvalues EBANDS = -2192.06297044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09317853 eV energy without entropy = -383.13461705 energy(sigma->0) = -383.10699137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1108023E-01 (-0.7101277E-02) number of electron 184.0000040 magnetization augmentation part 6.1677752 magnetization Broyden mixing: rms(total) = 0.37718E-01 rms(broyden)= 0.37573E-01 rms(prec ) = 0.48282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2307 2.6234 2.6234 1.0422 1.0422 1.0544 1.0544 0.6990 0.4687 0.4687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20492.96603568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99477532 PAW double counting = 18975.41433019 -18831.04717272 entropy T*S EENTRO = 0.03919894 eigenvalues EBANDS = -2182.76596776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08209830 eV energy without entropy = -383.12129725 energy(sigma->0) = -383.09516462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2747865E-03 (-0.5552292E-02) number of electron 184.0000040 magnetization augmentation part 6.1654590 magnetization Broyden mixing: rms(total) = 0.55678E-01 rms(broyden)= 0.55516E-01 rms(prec ) = 0.63605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2052 3.0475 2.5392 1.0950 1.0950 1.0297 0.9156 0.9156 0.4853 0.4853 0.4436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20511.45629479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25116144 PAW double counting = 18944.93947681 -18800.53160995 entropy T*S EENTRO = 0.03825543 eigenvalues EBANDS = -2164.57213543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08237309 eV energy without entropy = -383.12062852 energy(sigma->0) = -383.09512490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1117569E-02 (-0.4964929E-02) number of electron 184.0000040 magnetization augmentation part 6.1658505 magnetization Broyden mixing: rms(total) = 0.22159E-01 rms(broyden)= 0.21958E-01 rms(prec ) = 0.27570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 3.2512 2.5038 0.9781 0.9781 1.1056 1.1056 0.9976 0.8215 0.4839 0.4839 0.3850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20517.66472244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33595556 PAW double counting = 18943.21720882 -18798.80390591 entropy T*S EENTRO = 0.03871421 eigenvalues EBANDS = -2158.45327916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08125552 eV energy without entropy = -383.11996973 energy(sigma->0) = -383.09416026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7869899E-02 (-0.3128216E-03) number of electron 184.0000040 magnetization augmentation part 6.1644560 magnetization Broyden mixing: rms(total) = 0.16345E-01 rms(broyden)= 0.16340E-01 rms(prec ) = 0.20747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 3.9543 2.4498 1.7715 0.9584 0.9584 1.1219 1.1219 0.9033 0.9033 0.4816 0.4816 0.3996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20523.75192460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38676727 PAW double counting = 18934.51867644 -18790.10308973 entropy T*S EENTRO = 0.03799861 eigenvalues EBANDS = -2152.42632682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08912542 eV energy without entropy = -383.12712403 energy(sigma->0) = -383.10179162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1295897E-01 (-0.4213189E-03) number of electron 184.0000040 magnetization augmentation part 6.1629619 magnetization Broyden mixing: rms(total) = 0.11761E-01 rms(broyden)= 0.11690E-01 rms(prec ) = 0.13956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 4.5935 2.4847 2.1922 0.9926 0.9926 1.1648 1.0106 1.0106 0.8520 0.8520 0.4828 0.4828 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20533.90642081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45861049 PAW double counting = 18920.15451408 -18775.73749878 entropy T*S EENTRO = 0.03793406 eigenvalues EBANDS = -2142.35799685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10208439 eV energy without entropy = -383.14001845 energy(sigma->0) = -383.11472908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8127075E-02 (-0.2059684E-03) number of electron 184.0000040 magnetization augmentation part 6.1636218 magnetization Broyden mixing: rms(total) = 0.95849E-02 rms(broyden)= 0.95758E-02 rms(prec ) = 0.10834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 5.2510 2.5211 2.5211 1.1056 1.1056 1.1155 1.0748 1.0748 0.9173 0.9173 0.4818 0.4818 0.6309 0.4010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20537.86125060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46762091 PAW double counting = 18913.75977876 -18769.34092825 entropy T*S EENTRO = 0.03809038 eigenvalues EBANDS = -2138.42229609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11021147 eV energy without entropy = -383.14830185 energy(sigma->0) = -383.12290826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7175339E-02 (-0.6076371E-04) number of electron 184.0000040 magnetization augmentation part 6.1636892 magnetization Broyden mixing: rms(total) = 0.65068E-02 rms(broyden)= 0.65007E-02 rms(prec ) = 0.73991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 6.0173 2.7997 2.4301 1.1703 1.1703 1.1884 1.0642 1.0642 0.8826 0.8826 0.8105 0.8105 0.4820 0.4820 0.4006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20539.95146520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46669535 PAW double counting = 18917.33455339 -18772.91553746 entropy T*S EENTRO = 0.03811475 eigenvalues EBANDS = -2136.33852104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11738681 eV energy without entropy = -383.15550156 energy(sigma->0) = -383.13009172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3731835E-02 (-0.1466052E-04) number of electron 184.0000040 magnetization augmentation part 6.1637056 magnetization Broyden mixing: rms(total) = 0.41315E-02 rms(broyden)= 0.41301E-02 rms(prec ) = 0.48157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 6.5482 2.8404 2.3901 1.4533 1.4533 1.1228 1.1228 1.1576 0.9047 0.9047 0.9610 0.7509 0.7509 0.4820 0.4820 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20540.97333447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46418232 PAW double counting = 18919.13136316 -18774.71095362 entropy T*S EENTRO = 0.03807743 eigenvalues EBANDS = -2135.31922687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12111864 eV energy without entropy = -383.15919607 energy(sigma->0) = -383.13381112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4693982E-02 (-0.2375028E-04) number of electron 184.0000040 magnetization augmentation part 6.1637315 magnetization Broyden mixing: rms(total) = 0.22486E-02 rms(broyden)= 0.22412E-02 rms(prec ) = 0.27775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 7.0279 3.4005 2.3448 2.0520 1.2252 1.2252 1.1522 1.1522 0.9268 0.9268 0.8762 0.8762 0.8104 0.8104 0.4820 0.4820 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20541.56300707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45766205 PAW double counting = 18923.39049693 -18778.96883885 entropy T*S EENTRO = 0.03807423 eigenvalues EBANDS = -2134.72897333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12581263 eV energy without entropy = -383.16388685 energy(sigma->0) = -383.13850404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3326616E-02 (-0.1840241E-04) number of electron 184.0000040 magnetization augmentation part 6.1635163 magnetization Broyden mixing: rms(total) = 0.17680E-02 rms(broyden)= 0.17630E-02 rms(prec ) = 0.20108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5621 7.3474 3.4710 2.2133 2.2133 1.4544 1.4544 1.1586 1.1586 0.9258 0.9258 1.0103 1.0103 0.4820 0.4820 0.9057 0.7522 0.7522 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20541.91308653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45167331 PAW double counting = 18927.40506832 -18782.98377331 entropy T*S EENTRO = 0.03799844 eigenvalues EBANDS = -2134.37579288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12913924 eV energy without entropy = -383.16713768 energy(sigma->0) = -383.14180539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1382874E-02 (-0.6768901E-05) number of electron 184.0000040 magnetization augmentation part 6.1634187 magnetization Broyden mixing: rms(total) = 0.21134E-02 rms(broyden)= 0.21105E-02 rms(prec ) = 0.23558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6044 7.5994 4.2571 2.4431 2.4431 1.3881 1.3881 1.1169 1.1169 0.9914 0.9914 0.4820 0.4820 0.9087 0.9087 0.9807 0.9807 0.8027 0.8027 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20542.01849228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44943512 PAW double counting = 18926.61622075 -18782.19480907 entropy T*S EENTRO = 0.03793754 eigenvalues EBANDS = -2134.26958759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13052212 eV energy without entropy = -383.16845966 energy(sigma->0) = -383.14316796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.8532206E-03 (-0.3308036E-05) number of electron 184.0000040 magnetization augmentation part 6.1633890 magnetization Broyden mixing: rms(total) = 0.13289E-02 rms(broyden)= 0.13281E-02 rms(prec ) = 0.14696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6356 8.0070 4.5441 2.5340 2.5340 1.5205 1.5205 1.1164 1.1164 1.1476 1.1046 1.1046 0.9146 0.9146 0.4820 0.4820 0.8954 0.8954 0.7385 0.7385 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20542.08439505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44755225 PAW double counting = 18927.32232627 -18782.90111590 entropy T*S EENTRO = 0.03797128 eigenvalues EBANDS = -2134.20248760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13137534 eV energy without entropy = -383.16934662 energy(sigma->0) = -383.14403243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.3648520E-03 (-0.2267593E-05) number of electron 184.0000040 magnetization augmentation part 6.1634499 magnetization Broyden mixing: rms(total) = 0.68281E-03 rms(broyden)= 0.67824E-03 rms(prec ) = 0.75615E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6359 8.0815 4.8649 2.5952 2.5952 1.6447 1.6447 1.0001 1.0001 1.1766 1.1091 1.1091 0.4820 0.4820 0.9216 0.9216 0.9582 0.9582 0.8478 0.7803 0.7803 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20542.14231506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44736681 PAW double counting = 18926.79513730 -18782.37380067 entropy T*S EENTRO = 0.03801784 eigenvalues EBANDS = -2134.14491984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13174019 eV energy without entropy = -383.16975803 energy(sigma->0) = -383.14441280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2431872E-03 (-0.6565830E-06) number of electron 184.0000040 magnetization augmentation part 6.1634396 magnetization Broyden mixing: rms(total) = 0.40551E-03 rms(broyden)= 0.40541E-03 rms(prec ) = 0.46642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6582 8.3442 5.1566 2.6788 2.6788 1.6868 1.6868 1.0891 1.0891 1.1807 1.1807 1.1928 0.4820 0.4820 0.9154 0.9154 1.0261 1.0261 0.4007 0.8780 0.8780 0.7562 0.7562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20542.15485497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44712091 PAW double counting = 18925.95231847 -18781.53115125 entropy T*S EENTRO = 0.03800630 eigenvalues EBANDS = -2134.13219626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13198338 eV energy without entropy = -383.16998968 energy(sigma->0) = -383.14465214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1260697E-03 (-0.6442013E-06) number of electron 184.0000040 magnetization augmentation part 6.1634075 magnetization Broyden mixing: rms(total) = 0.27281E-03 rms(broyden)= 0.27195E-03 rms(prec ) = 0.31128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6782 8.4419 5.4948 2.8453 2.4317 2.1507 2.1507 1.0134 1.0134 1.1604 1.1604 0.4820 0.4820 0.9207 0.9207 0.4007 1.0807 1.0807 1.0421 1.0421 0.8763 0.8763 0.7653 0.7653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20542.17802451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44733046 PAW double counting = 18925.69536750 -18781.27426237 entropy T*S EENTRO = 0.03799932 eigenvalues EBANDS = -2134.10929326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13210944 eV energy without entropy = -383.17010877 energy(sigma->0) = -383.14477589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8987762E-04 (-0.2519278E-06) number of electron 184.0000040 magnetization augmentation part 6.1634124 magnetization Broyden mixing: rms(total) = 0.26559E-03 rms(broyden)= 0.26526E-03 rms(prec ) = 0.29017E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6986 8.5975 5.7960 3.2995 2.4376 2.4376 1.6428 1.6428 1.0357 1.0357 1.1286 1.1286 0.4820 0.4820 0.9208 0.9208 0.4007 1.1549 0.9360 0.9360 1.0008 0.9214 0.9214 0.7532 0.7532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20542.19764935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44745602 PAW double counting = 18925.54807980 -18781.12700792 entropy T*S EENTRO = 0.03800369 eigenvalues EBANDS = -2134.08985497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13219932 eV energy without entropy = -383.17020301 energy(sigma->0) = -383.14486722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4046330E-04 (-0.1619432E-06) number of electron 184.0000040 magnetization augmentation part 6.1634175 magnetization Broyden mixing: rms(total) = 0.15860E-03 rms(broyden)= 0.15856E-03 rms(prec ) = 0.17386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7280 8.6850 6.0181 3.6723 2.4566 2.4566 1.9747 1.9747 1.0664 1.0664 1.1360 1.1360 0.4820 0.4820 0.4007 0.9221 0.9221 1.1264 1.0653 1.0653 0.8850 0.8850 0.8896 0.8896 0.7710 0.7710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20542.20443547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44740077 PAW double counting = 18925.47143026 -18781.05032461 entropy T*S EENTRO = 0.03800212 eigenvalues EBANDS = -2134.08308626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13223979 eV energy without entropy = -383.17024190 energy(sigma->0) = -383.14490716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2984577E-04 (-0.1836949E-06) number of electron 184.0000040 magnetization augmentation part 6.1634296 magnetization Broyden mixing: rms(total) = 0.15945E-03 rms(broyden)= 0.15932E-03 rms(prec ) = 0.16877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7177 8.7664 6.2191 3.8310 2.5257 2.2756 2.0036 2.0036 1.0489 1.0489 0.4820 0.4820 1.1124 1.1124 1.1770 1.1770 0.4007 0.9681 0.9681 0.9219 0.9219 1.0892 0.8867 0.8568 0.8568 0.7627 0.7627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20542.21052652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44736275 PAW double counting = 18925.59390390 -18781.17273888 entropy T*S EENTRO = 0.03800223 eigenvalues EBANDS = -2134.07704653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13226963 eV energy without entropy = -383.17027186 energy(sigma->0) = -383.14493704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7420156E-05 (-0.5183550E-07) number of electron 184.0000040 magnetization augmentation part 6.1634296 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.00706782 -Hartree energ DENC = -20542.21288040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44736866 PAW double counting = 18925.64048209 -18781.21931500 entropy T*S EENTRO = 0.03800497 eigenvalues EBANDS = -2134.07471078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13227705 eV energy without entropy = -383.17028202 energy(sigma->0) = -383.14494538 -------------------------------------------------------------------------------------------------------- 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 -57.5457 2 -57.3706 3 -57.9445 4 -57.6709 5 -57.5940 6 -58.0356 7 -92.9891 8 -93.4907 9 -93.0478 10 -92.7623 11 -92.7213 12 -93.2285 13 -93.5803 14 -93.1575 15 -92.7203 16 -93.0153 17 -79.3074 18 -79.6413 19 -80.4100 20 -80.2288 21 -79.5395 22 -79.8733 23 -80.4989 24 -80.3120 25 -71.8943 26 -72.1760 27 -72.2005 28 -71.9628 29 -72.4582 30 -72.2330 31 -41.6702 32 -41.5682 33 -43.3119 34 -41.1887 35 -41.1374 36 -41.2556 37 -41.7345 38 -41.7685 39 -41.6964 40 -44.7212 41 -44.6594 42 -39.7103 43 -39.7845 44 -39.5949 45 -39.7511 46 -39.7419 47 -39.8383 48 -42.8183 49 -42.9316 50 -42.8223 51 -42.9331 52 -41.7890 53 -41.7113 54 -43.6014 55 -41.4377 56 -41.3433 57 -41.4636 58 -41.8228 59 -41.8601 60 -41.8100 61 -44.8965 62 -44.6430 63 -39.8402 64 -39.9171 65 -39.7584 66 -39.6588 67 -39.8889 68 -39.9493 69 -44.2644 70 -44.0935 71 -42.6539 72 -42.8753 E-fermi : -5.1146 XC(G=0): -1.0344 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0748 2.00000 2 -24.9845 2.00000 3 -24.5035 2.00000 4 -24.4281 2.00000 5 -24.2081 2.00000 6 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-0.003 8.437 -0.002 0.005 -18.646 0.003 0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.633 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.099 0.201 -0.036 0.015 0.031 -0.006 -3.071 1.329 -0.076 -0.158 0.037 -0.008 -0.017 0.004 0.099 -0.076 1.590 -0.001 -0.006 0.137 -0.003 0.005 0.201 -0.158 -0.001 1.585 -0.001 -0.003 0.131 -0.002 -0.036 0.037 -0.006 -0.001 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5003.83437 3851.90276 5330.25734 619.79941 -443.99155 1364.36912 Hartree 6996.64196 5970.19319 7575.38064 526.97005 -378.98352 1315.02339 E(xc) -724.09792 -724.34935 -724.13852 0.26624 -0.33110 -0.11558 Local -13992.17609-11806.11893-14874.69256 -1140.97997 802.70534 -2681.21482 n-local -66.42074 -64.15035 -65.66515 -0.15240 0.53521 -1.25763 augment 11.01135 10.16244 10.15233 -0.31248 1.41023 -0.05438 Kinetic 2748.45099 2743.45261 2723.03913 -6.57887 20.14465 4.56019 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.9933413 -6.1448834 -12.9040394 -0.9880138 1.4892628 1.3102857 in kB -1.7790117 -1.0939103 -2.2971733 -0.1758859 0.2651181 0.2332567 external PRESSURE = -1.7233651 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 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-.197E+01 0.529E+01 -.404E+01 0.806E-04 -.202E-03 0.187E-03 ----------------------------------------------------------------------------------------------- 0.416E+02 -.563E+02 -.304E+02 0.377E-12 0.711E-13 0.441E-12 -.416E+02 0.562E+02 0.304E+02 -.428E-03 0.180E-03 0.118E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23686 10.56400 4.71038 -0.108765 0.032832 -0.051654 7.78785 7.95400 3.98232 0.014762 0.067152 0.013945 3.88234 9.14223 3.22836 0.013772 -0.017413 -0.003173 19.58679 12.76110 7.47989 -0.090044 -0.117614 -0.003205 16.69255 11.59510 7.52023 -0.037707 0.104355 -0.069478 18.07986 15.49559 7.47381 -0.004015 0.035426 0.001053 7.84734 9.81838 4.08261 -0.033293 -0.034914 -0.140127 4.83285 10.73524 3.49638 0.039930 -0.080991 0.020521 10.59271 10.81703 5.22796 -0.169826 -0.373172 -0.133339 13.26096 9.51400 5.21844 -0.009865 -0.041573 0.225053 11.02162 8.45512 7.09814 0.045099 0.337823 -0.230021 18.39769 11.47673 6.76856 0.055851 0.058236 0.003724 19.50956 14.49028 6.80452 -0.058446 -0.022380 -0.071315 19.30124 8.42401 6.71534 -0.017338 -0.179572 -0.380928 17.35302 6.40159 5.66202 -0.347923 0.022377 -0.496412 17.20707 7.31437 8.59369 0.142563 -0.017309 -0.287419 8.22754 10.47214 2.61050 -0.184045 0.063465 -0.091799 9.03901 10.22675 5.14068 0.481494 0.204512 0.179583 5.56528 11.25357 2.08255 -0.013444 0.035303 -0.057737 3.77392 11.95339 3.90554 -0.108545 0.051854 0.050476 18.30884 11.64693 5.12402 -0.044213 -0.117537 0.083305 18.99405 9.97959 7.12488 -0.049974 0.195222 0.081731 19.38576 14.27272 5.14587 -0.070138 -0.236246 0.213146 20.93272 15.31937 7.03872 0.103928 0.400365 0.342230 11.63049 9.54643 5.84940 0.023147 0.035133 -0.023336 10.15221 9.22260 8.36925 -0.375532 0.011718 -0.041171 13.91229 11.11669 5.30516 0.021183 -0.096485 -0.199866 17.93528 7.37777 6.96717 0.162823 0.395544 0.969102 18.29035 7.70833 9.90135 -4.120060 -2.306339 -2.263088 18.37900 5.14974 5.09490 1.279177 -0.348150 -0.724146 5.88645 9.99345 5.58747 0.001962 0.008970 0.011354 6.47209 11.58332 5.06783 0.007480 -0.032366 -0.001131 7.45988 10.88296 2.15072 0.150824 -0.085367 0.084333 7.63123 7.49779 4.96956 -0.012948 -0.027934 0.039888 8.73827 7.57163 3.58192 0.015708 -0.005654 -0.006758 6.98548 7.61778 3.31243 -0.062404 -0.047959 -0.048292 3.08736 9.26877 2.47611 0.022044 -0.003634 0.019305 3.41446 8.78942 4.16204 0.005297 0.009042 -0.025008 4.55390 8.34321 2.87566 -0.031116 0.023824 0.007755 5.00938 11.71637 1.43414 0.028096 -0.026336 0.040726 2.91952 11.70613 4.29356 0.064893 0.010813 -0.027862 11.08907 11.21664 3.87456 -0.048971 -0.008990 0.107907 10.55726 11.98357 6.14647 -0.025030 0.082174 0.056114 13.99497 8.46731 6.02102 -0.089335 0.122807 -0.120575 13.31676 9.15264 3.77080 0.011583 0.010285 -0.006597 10.08295 7.48409 6.48707 -0.090492 -0.115892 -0.030985 12.20546 7.78453 7.67697 0.137722 -0.106585 0.080192 9.19520 9.54697 8.20324 0.265524 -0.085531 0.048400 10.62696 9.83024 9.02898 0.045064 0.068992 0.067214 14.61723 11.40523 4.62322 -0.112382 -0.026301 0.155129 14.06156 11.56827 6.20430 0.019775 0.009020 -0.028311 19.46697 12.79049 8.57654 -0.009707 0.012856 0.002555 20.60673 12.38542 7.29348 0.059123 -0.004588 -0.026915 18.68448 12.48630 4.79186 0.048250 0.106268 -0.037625 16.70392 11.41020 8.60203 0.009185 0.006049 0.092083 16.03555 10.84477 7.05704 -0.000339 -0.026096 -0.003648 16.24557 12.58999 7.34379 0.058387 -0.096532 0.031043 18.05408 16.50431 7.03116 0.005076 -0.022326 0.015818 18.14226 15.60659 8.56827 -0.004998 0.005346 -0.014108 17.11880 15.01113 7.24620 -0.012330 -0.006083 0.004018 19.61884 15.01655 4.57807 0.073623 0.229018 -0.174691 20.94206 16.02507 7.71691 -0.008167 -0.335838 -0.324649 19.64748 8.32204 5.25537 -0.009567 0.012673 0.137465 20.47624 8.01249 7.52932 0.029731 -0.022611 0.071465 16.09686 5.76092 6.14577 -0.022703 0.020649 0.043297 17.10390 7.26086 4.45297 0.030552 -0.103761 0.185748 16.07945 8.28881 8.66861 0.046099 0.022111 0.086468 16.68942 5.92075 8.74860 0.073410 0.057836 0.101454 18.44288 8.61038 10.09329 0.831726 4.415711 1.067326 19.02957 7.14233 10.06655 3.065990 -2.214119 0.801517 19.14405 5.36489 4.40921 -0.935996 -0.188642 0.794561 18.67876 4.37671 5.70137 -0.171193 0.297075 -0.191632 ----------------------------------------------------------------------------------- total drift: 0.034614 -0.066189 0.015371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1322770518 eV energy without entropy= -383.1702820248 energy(sigma->0) = -383.14494538 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.507 0.017 2.196 3 0.671 1.502 0.017 2.191 4 0.671 1.493 0.013 2.178 5 0.673 1.506 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.668 0.964 0.337 1.968 8 0.672 0.959 0.318 1.949 9 0.677 0.953 0.258 1.888 10 0.677 0.977 0.235 1.889 11 0.680 0.985 0.235 1.901 12 0.665 0.957 0.333 1.956 13 0.673 0.961 0.319 1.953 14 0.673 0.967 0.277 1.917 15 0.679 0.990 0.247 1.916 16 0.678 0.966 0.222 1.865 17 1.244 2.946 0.010 4.201 18 1.236 2.969 0.005 4.210 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.200 21 1.244 2.950 0.010 4.204 22 1.234 2.979 0.005 4.218 23 1.241 2.956 0.010 4.207 24 1.245 2.940 0.010 4.195 25 0.973 2.188 0.006 3.167 26 0.963 2.236 0.014 3.212 27 0.963 2.232 0.014 3.209 28 0.974 2.195 0.006 3.176 29 0.970 2.318 0.018 3.305 30 0.964 2.217 0.013 3.193 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.161 42 0.150 0.001 0.000 0.151 43 0.153 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.153 0.001 0.000 0.154 47 0.153 0.001 0.000 0.154 48 0.159 0.004 0.000 0.163 49 0.162 0.004 0.000 0.166 50 0.159 0.004 0.000 0.163 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.165 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.164 61 0.156 0.006 0.000 0.162 62 0.152 0.006 0.000 0.158 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.186 0.006 0.000 0.192 70 0.182 0.006 0.000 0.188 71 0.153 0.003 0.000 0.157 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.13 55.81 3.02 91.97 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 671.022 User time (sec): 597.223 System time (sec): 73.799 Elapsed time (sec): 671.838 Maximum memory used (kb): 1305656. Average memory used (kb): N/A Minor page faults: 365744 Major page faults: 0 Voluntary context switches: 13117