vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:05:56 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.368 0.571 0.412- 31 1.10 32 1.10 8 1.87 7 1.88 2 0.363 0.459 0.557- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.460 0.500 0.393- 37 1.08 39 1.09 38 1.09 8 1.87 4 0.623 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.591 0.528 0.503- 56 1.10 57 1.10 55 1.10 12 1.86 6 0.636 0.728 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.344 0.544 0.523- 17 1.66 18 1.66 2 1.87 1 1.88 8 0.430 0.581 0.408- 20 1.67 19 1.69 3 1.87 1 1.87 9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.197 0.460 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.220 0.401 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.581 0.559 0.388- 22 1.63 21 1.67 5 1.86 4 1.87 13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.574 0.435 0.248- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.642 0.331 0.317- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.357 0.601 0.599- 33 0.98 7 1.66 18 0.289 0.542 0.516- 9 1.63 7 1.66 19 0.442 0.617 0.507- 40 0.97 8 1.69 20 0.442 0.633 0.325- 41 0.98 8 1.67 21 0.531 0.597 0.383- 54 0.98 12 1.67 22 0.581 0.495 0.321- 12 1.63 14 1.65 23 0.563 0.725 0.376- 61 0.97 13 1.68 24 0.645 0.760 0.318- 62 0.97 13 1.66 25 0.219 0.469 0.591- 9 1.75 10 1.75 11 1.76 26 0.214 0.422 0.406- 49 1.02 48 1.02 11 1.72 27 0.146 0.499 0.719- 51 1.02 50 1.02 10 1.73 28 0.587 0.357 0.291- 14 1.73 16 1.76 15 1.76 29 0.683 0.377 0.265- 69 1.02 70 1.02 16 1.72 30 0.519 0.257 0.228- 71 1.02 72 1.02 15 1.72 31 0.358 0.535 0.360- 1 1.10 32 0.352 0.619 0.395- 1 1.10 33 0.387 0.619 0.589- 17 0.98 34 0.355 0.420 0.508- 2 1.10 35 0.348 0.445 0.621- 2 1.10 36 0.400 0.458 0.567- 2 1.10 37 0.496 0.510 0.390- 3 1.08 38 0.451 0.477 0.330- 3 1.09 39 0.454 0.465 0.448- 3 1.09 40 0.473 0.631 0.513- 19 0.97 41 0.474 0.635 0.313- 20 0.98 42 0.237 0.591 0.637- 9 1.50 43 0.210 0.575 0.485- 9 1.49 44 0.190 0.387 0.713- 10 1.49 45 0.228 0.490 0.765- 10 1.49 46 0.263 0.364 0.522- 11 1.49 47 0.182 0.356 0.543- 11 1.49 48 0.241 0.437 0.370- 26 1.02 49 0.186 0.446 0.384- 26 1.02 50 0.146 0.549 0.734- 27 1.02 51 0.118 0.486 0.685- 27 1.02 52 0.657 0.604 0.370- 4 1.10 53 0.622 0.623 0.277- 4 1.10 54 0.533 0.646 0.378- 21 0.98 55 0.623 0.501 0.506- 5 1.10 56 0.565 0.492 0.524- 5 1.10 57 0.592 0.568 0.553- 5 1.10 58 0.630 0.780 0.523- 6 1.10 59 0.671 0.716 0.514- 6 1.10 60 0.617 0.697 0.552- 6 1.10 61 0.552 0.771 0.373- 23 0.97 62 0.663 0.796 0.343- 24 0.97 63 0.527 0.433 0.220- 14 1.49 64 0.604 0.451 0.171- 14 1.49 65 0.563 0.250 0.376- 15 1.49 66 0.507 0.338 0.358- 15 1.49 67 0.651 0.337 0.414- 16 1.49 68 0.645 0.260 0.288- 16 1.49 69 0.696 0.418 0.296- 29 1.02 70 0.686 0.380 0.198- 29 1.02 71 0.497 0.280 0.187- 30 1.02 72 0.537 0.222 0.194- 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) 0.367599360 0.570696740 0.412082920 0.363217870 0.458821830 0.557468200 0.460040310 0.500178630 0.393089640 0.623306900 0.622021650 0.350875380 0.591173410 0.527538300 0.503227500 0.635735320 0.727540690 0.504594510 0.344376270 0.544035450 0.522784010 0.429549630 0.580937350 0.407615840 0.238931000 0.546733720 0.556983500 0.196764440 0.460397250 0.698656970 0.219772450 0.401014900 0.516138410 0.580808790 0.559442910 0.388366620 0.617643570 0.710490390 0.387424130 0.574455880 0.434573070 0.248197870 0.543396610 0.300317080 0.314928100 0.641616270 0.331162220 0.316551400 0.357424180 0.600782370 0.598751870 0.289212430 0.542182280 0.515834360 0.442034230 0.616664140 0.506686850 0.441838650 0.633478170 0.324512230 0.531197710 0.596675320 0.382924940 0.580901400 0.495171750 0.321234890 0.562687240 0.725307120 0.375877480 0.645429160 0.759806480 0.317604420 0.219210350 0.468648720 0.591239480 0.213690390 0.422297690 0.405768190 0.146309300 0.499422520 0.718793990 0.586976250 0.356552520 0.291228280 0.682625440 0.377357250 0.265444780 0.519435760 0.257091500 0.227854770 0.357592190 0.534933780 0.359791590 0.351950750 0.619023780 0.395072030 0.387306440 0.619166540 0.589136310 0.354520450 0.420233870 0.508136720 0.347506770 0.445006820 0.621181490 0.399567210 0.457598850 0.567408670 0.495527200 0.510157390 0.389942870 0.450674130 0.476705140 0.329896700 0.454021940 0.465304170 0.447736210 0.472894350 0.630789220 0.512841860 0.473812940 0.634902590 0.312668080 0.237177210 0.590984530 0.637286940 0.210039650 0.574921210 0.485394060 0.190053790 0.387317630 0.712931530 0.228292330 0.489580930 0.764689480 0.263053920 0.364471750 0.521961900 0.182192670 0.356312110 0.542738290 0.240704420 0.436843140 0.369658090 0.185688700 0.445570170 0.383525790 0.145554860 0.549031780 0.733820910 0.118289090 0.485680790 0.685253960 0.656635250 0.603685190 0.369663100 0.622496070 0.622794170 0.277248930 0.532957450 0.645536100 0.378226960 0.623294010 0.501004310 0.505883910 0.565073930 0.492017890 0.523530910 0.592107350 0.568059320 0.552820670 0.630481150 0.780314150 0.522788720 0.671327150 0.716143750 0.513983080 0.616767930 0.696991190 0.552385850 0.552296940 0.771187490 0.372994020 0.663265830 0.795550670 0.342650760 0.526867560 0.432708120 0.219557420 0.603732930 0.450705410 0.170820980 0.563352020 0.249507360 0.375969490 0.506603130 0.338246270 0.358062250 0.650851060 0.337270540 0.414076510 0.645353550 0.259758240 0.288455300 0.695861150 0.418184170 0.295732030 0.685607100 0.380346220 0.198045710 0.497295210 0.280406940 0.186902230 0.536913950 0.221642560 0.193937760 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) 0.36759936 0.57069674 0.41208292 0.36321787 0.45882183 0.55746820 0.46004031 0.50017863 0.39308964 0.62330690 0.62202165 0.35087538 0.59117341 0.52753830 0.50322750 0.63573532 0.72754069 0.50459451 0.34437627 0.54403545 0.52278401 0.42954963 0.58093735 0.40761584 0.23893100 0.54673372 0.55698350 0.19676444 0.46039725 0.69865697 0.21977245 0.40101490 0.51613841 0.58080879 0.55944291 0.38836662 0.61764357 0.71049039 0.38742413 0.57445588 0.43457307 0.24819787 0.54339661 0.30031708 0.31492810 0.64161627 0.33116222 0.31655140 0.35742418 0.60078237 0.59875187 0.28921243 0.54218228 0.51583436 0.44203423 0.61666414 0.50668685 0.44183865 0.63347817 0.32451223 0.53119771 0.59667532 0.38292494 0.58090140 0.49517175 0.32123489 0.56268724 0.72530712 0.37587748 0.64542916 0.75980648 0.31760442 0.21921035 0.46864872 0.59123948 0.21369039 0.42229769 0.40576819 0.14630930 0.49942252 0.71879399 0.58697625 0.35655252 0.29122828 0.68262544 0.37735725 0.26544478 0.51943576 0.25709150 0.22785477 0.35759219 0.53493378 0.35979159 0.35195075 0.61902378 0.39507203 0.38730644 0.61916654 0.58913631 0.35452045 0.42023387 0.50813672 0.34750677 0.44500682 0.62118149 0.39956721 0.45759885 0.56740867 0.49552720 0.51015739 0.38994287 0.45067413 0.47670514 0.32989670 0.45402194 0.46530417 0.44773621 0.47289435 0.63078922 0.51284186 0.47381294 0.63490259 0.31266808 0.23717721 0.59098453 0.63728694 0.21003965 0.57492121 0.48539406 0.19005379 0.38731763 0.71293153 0.22829233 0.48958093 0.76468948 0.26305392 0.36447175 0.52196190 0.18219267 0.35631211 0.54273829 0.24070442 0.43684314 0.36965809 0.18568870 0.44557017 0.38352579 0.14555486 0.54903178 0.73382091 0.11828909 0.48568079 0.68525396 0.65663525 0.60368519 0.36966310 0.62249607 0.62279417 0.27724893 0.53295745 0.64553610 0.37822696 0.62329401 0.50100431 0.50588391 0.56507393 0.49201789 0.52353091 0.59210735 0.56805932 0.55282067 0.63048115 0.78031415 0.52278872 0.67132715 0.71614375 0.51398308 0.61676793 0.69699119 0.55238585 0.55229694 0.77118749 0.37299402 0.66326583 0.79555067 0.34265076 0.52686756 0.43270812 0.21955742 0.60373293 0.45070541 0.17082098 0.56335202 0.24950736 0.37596949 0.50660313 0.33824627 0.35806225 0.65085106 0.33727054 0.41407651 0.64535355 0.25975824 0.28845530 0.69586115 0.41818417 0.29573203 0.68560710 0.38034622 0.19804571 0.49729521 0.28040694 0.18690223 0.53691395 0.22164256 0.19393776 position of ions in cartesian coordinates (Angst): 11.02798080 11.41393480 6.18124380 10.89653610 9.17643660 8.36202300 13.80120930 10.00357260 5.89634460 18.69920700 12.44043300 5.26313070 17.73520230 10.55076600 7.54841250 19.07205960 14.55081380 7.56891765 10.33128810 10.88070900 7.84176015 12.88648890 11.61874700 6.11423760 7.16793000 10.93467440 8.35475250 5.90293320 9.20794500 10.47985455 6.59317350 8.02029800 7.74207615 17.42426370 11.18885820 5.82549930 18.52930710 14.20980780 5.81136195 17.23367640 8.69146140 3.72296805 16.30189830 6.00634160 4.72392150 19.24848810 6.62324440 4.74827100 10.72272540 12.01564740 8.98127805 8.67637290 10.84364560 7.73751540 13.26102690 12.33328280 7.60030275 13.25515950 12.66956340 4.86768345 15.93593130 11.93350640 5.74387410 17.42704200 9.90343500 4.81852335 16.88061720 14.50614240 5.63816220 19.36287480 15.19612960 4.76406630 6.57631050 9.37297440 8.86859220 6.41071170 8.44595380 6.08652285 4.38927900 9.98845040 10.78190985 17.60928750 7.13105040 4.36842420 20.47876320 7.54714500 3.98167170 15.58307280 5.14183000 3.41782155 10.72776570 10.69867560 5.39687385 10.55852250 12.38047560 5.92608045 11.61919320 12.38333080 8.83704465 10.63561350 8.40467740 7.62205080 10.42520310 8.90013640 9.31772235 11.98701630 9.15197700 8.51113005 14.86581600 10.20314780 5.84914305 13.52022390 9.53410280 4.94845050 13.62065820 9.30608340 6.71604315 14.18683050 12.61578440 7.69262790 14.21438820 12.69805180 4.69002120 7.11531630 11.81969060 9.55930410 6.30118950 11.49842420 7.28091090 5.70161370 7.74635260 10.69397295 6.84876990 9.79161860 11.47034220 7.89161760 7.28943500 7.82942850 5.46578010 7.12624220 8.14107435 7.22113260 8.73686280 5.54487135 5.57066100 8.91140340 5.75288685 4.36664580 10.98063560 11.00731365 3.54867270 9.71361580 10.27880940 19.69905750 12.07370380 5.54494650 18.67488210 12.45588340 4.15873395 15.98872350 12.91072200 5.67340440 18.69882030 10.02008620 7.58825865 16.95221790 9.84035780 7.85296365 17.76322050 11.36118640 8.29231005 18.91443450 15.60628300 7.84183080 20.13981450 14.32287500 7.70974620 18.50303790 13.93982380 8.28578775 16.56890820 15.42374980 5.59491030 19.89797490 15.91101340 5.13976140 15.80602680 8.65416240 3.29336130 18.11198790 9.01410820 2.56231470 16.90056060 4.99014720 5.63954235 15.19809390 6.76492540 5.37093375 19.52553180 6.74541080 6.21114765 19.36060650 5.19516480 4.32682950 20.87583450 8.36368340 4.43598045 20.56821300 7.60692440 2.97068565 14.91885630 5.60813880 2.80353345 16.10741850 4.43285120 2.90906640 -------------------------------------------------------------------------------------------------------- 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 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 4247 (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 : 306 total energy-change (2. order) : 0.1628238E+04 (-0.4228198E+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 = 16334.46311751 -Hartree energ DENC = -21850.12169523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29639367 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01789375 eigenvalues EBANDS = -926.26767333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1628.23798856 eV energy without entropy = 1628.22009481 energy(sigma->0) = 1628.23202397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1325052E+04 (-0.1246476E+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 = 16334.46311751 -Hartree energ DENC = -21850.12169523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29639367 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00591226 eigenvalues EBANDS = -2251.29547342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.18638245 eV energy without entropy = 303.19229471 energy(sigma->0) = 303.18835320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6554374E+03 (-0.6503557E+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 = 16334.46311751 -Hartree energ DENC = -21850.12169523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29639367 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01712326 eigenvalues EBANDS = -2906.75591211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.25102072 eV energy without entropy = -352.26814398 energy(sigma->0) = -352.25672847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8065007E+02 (-0.8030264E+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 = 16334.46311751 -Hartree energ DENC = -21850.12169523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29639367 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03332710 eigenvalues EBANDS = -2987.42218252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.90108729 eV energy without entropy = -432.93441438 energy(sigma->0) = -432.91219632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1908303E+01 (-0.1904642E+01) number of electron 183.9999985 magnetization augmentation part 8.2877667 magnetization Broyden mixing: rms(total) = 0.42603E+01 rms(broyden)= 0.42577E+01 rms(prec ) = 0.44199E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -21850.12169523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29639367 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03354818 eigenvalues EBANDS = -2989.33070674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80939042 eV energy without entropy = -434.84293860 energy(sigma->0) = -434.82057315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4585818E+02 (-0.1486109E+02) number of electron 183.9999989 magnetization augmentation part 6.4073744 magnetization Broyden mixing: rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 1.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22274.64517582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.53024065 PAW double counting = 10125.79886662 -9980.29982292 entropy T*S EENTRO = 0.04209192 eigenvalues EBANDS = -2539.08223386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.95121030 eV energy without entropy = -388.99330222 energy(sigma->0) = -388.96524094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3500978E+01 (-0.1235591E+01) number of electron 183.9999989 magnetization augmentation part 6.1117883 magnetization Broyden mixing: rms(total) = 0.10350E+01 rms(broyden)= 0.10348E+01 rms(prec ) = 0.10597E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2935 1.2935 1.2935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22415.35006255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.74785269 PAW double counting = 15048.84776950 -14904.09084100 entropy T*S EENTRO = 0.04462227 eigenvalues EBANDS = -2402.35439656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.45023257 eV energy without entropy = -385.49485483 energy(sigma->0) = -385.46510666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1430953E+01 (-0.1862183E+00) number of electron 183.9999989 magnetization augmentation part 6.2094625 magnetization Broyden mixing: rms(total) = 0.41978E+00 rms(broyden)= 0.41972E+00 rms(prec ) = 0.43868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 2.3008 1.0809 1.0809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22487.68867136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.72304868 PAW double counting = 17271.13935376 -17126.60268399 entropy T*S EENTRO = 0.04738150 eigenvalues EBANDS = -2332.34253125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.01927957 eV energy without entropy = -384.06666106 energy(sigma->0) = -384.03507340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5179580E+00 (-0.1303567E+00) number of electron 183.9999988 magnetization augmentation part 6.1762000 magnetization Broyden mixing: rms(total) = 0.12779E+00 rms(broyden)= 0.12756E+00 rms(prec ) = 0.14823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3034 2.3222 1.0609 1.0609 0.7697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22572.17096875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98272062 PAW double counting = 18960.63573907 -18816.41454723 entropy T*S EENTRO = 0.03235985 eigenvalues EBANDS = -2251.27144824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50132158 eV energy without entropy = -383.53368143 energy(sigma->0) = -383.51210820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6024948E-01 (-0.3363977E-01) number of electron 183.9999989 magnetization augmentation part 6.1712810 magnetization Broyden mixing: rms(total) = 0.12457E+00 rms(broyden)= 0.12431E+00 rms(prec ) = 0.14171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1185 2.3145 1.0544 1.0544 0.5845 0.5845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22585.96971003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34287917 PAW double counting = 19014.11047715 -18869.85872515 entropy T*S EENTRO = 0.04154959 eigenvalues EBANDS = -2237.81236596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44107211 eV energy without entropy = -383.48262170 energy(sigma->0) = -383.45492197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2950593E-01 (-0.2113697E-01) number of electron 183.9999988 magnetization augmentation part 6.1670413 magnetization Broyden mixing: rms(total) = 0.76223E-01 rms(broyden)= 0.75785E-01 rms(prec ) = 0.92046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 2.2240 1.5610 1.0521 1.0521 0.4638 0.4638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22591.40841775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44286326 PAW double counting = 19013.63956957 -18869.36777908 entropy T*S EENTRO = 0.04559648 eigenvalues EBANDS = -2232.46822176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41156618 eV energy without entropy = -383.45716266 energy(sigma->0) = -383.42676501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2621706E-01 (-0.2991687E-02) number of electron 183.9999988 magnetization augmentation part 6.1669886 magnetization Broyden mixing: rms(total) = 0.42720E-01 rms(broyden)= 0.42653E-01 rms(prec ) = 0.59255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 2.3273 2.3273 1.1217 1.1217 0.9847 0.4483 0.4483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22607.18959588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70627869 PAW double counting = 18998.73947542 -18854.40279900 entropy T*S EENTRO = 0.04121951 eigenvalues EBANDS = -2216.98475096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38534912 eV energy without entropy = -383.42656862 energy(sigma->0) = -383.39908895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2082036E-01 (-0.3997675E-02) number of electron 183.9999988 magnetization augmentation part 6.1659195 magnetization Broyden mixing: rms(total) = 0.51721E-01 rms(broyden)= 0.51573E-01 rms(prec ) = 0.61613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 2.4417 2.4417 1.0919 1.0919 0.8684 0.8684 0.4372 0.4372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22631.44065375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12864388 PAW double counting = 18991.00115001 -18846.59978442 entropy T*S EENTRO = 0.04433477 eigenvalues EBANDS = -2193.20304236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36452876 eV energy without entropy = -383.40886353 energy(sigma->0) = -383.37930702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4424035E-02 (-0.3482939E-02) number of electron 183.9999988 magnetization augmentation part 6.1624786 magnetization Broyden mixing: rms(total) = 0.18280E-01 rms(broyden)= 0.18080E-01 rms(prec ) = 0.28884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 3.1188 2.5325 1.0968 1.0968 1.1079 0.7462 0.7462 0.4419 0.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22639.45770326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25091132 PAW double counting = 18984.05030808 -18839.64247011 entropy T*S EENTRO = 0.04146284 eigenvalues EBANDS = -2185.30743670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36010472 eV energy without entropy = -383.40156756 energy(sigma->0) = -383.37392567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2668588E-02 (-0.7073272E-03) number of electron 183.9999988 magnetization augmentation part 6.1612102 magnetization Broyden mixing: rms(total) = 0.16030E-01 rms(broyden)= 0.15999E-01 rms(prec ) = 0.22480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 3.3338 2.4902 1.2479 1.1678 1.1678 0.8719 0.8719 0.7435 0.4401 0.4401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22653.96707221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43977717 PAW double counting = 18959.29098249 -18814.85662323 entropy T*S EENTRO = 0.04081670 eigenvalues EBANDS = -2171.01547735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36277331 eV energy without entropy = -383.40359002 energy(sigma->0) = -383.37637888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1024536E-01 (-0.7653587E-03) number of electron 183.9999988 magnetization augmentation part 6.1600467 magnetization Broyden mixing: rms(total) = 0.15401E-01 rms(broyden)= 0.15335E-01 rms(prec ) = 0.19565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 4.2369 2.4996 2.0824 1.2565 1.0390 1.0390 0.9872 0.6898 0.6898 0.4389 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22661.51773082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50118721 PAW double counting = 18949.54983741 -18805.11364131 entropy T*S EENTRO = 0.04245803 eigenvalues EBANDS = -2163.53995229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37301868 eV energy without entropy = -383.41547670 energy(sigma->0) = -383.38717135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1374933E-01 (-0.5407486E-03) number of electron 183.9999988 magnetization augmentation part 6.1605102 magnetization Broyden mixing: rms(total) = 0.65291E-02 rms(broyden)= 0.64819E-02 rms(prec ) = 0.87580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 5.0220 2.4938 2.4938 1.1392 1.0630 1.0630 0.9508 0.9508 0.7085 0.7085 0.4389 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22671.15440117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54470863 PAW double counting = 18928.74685126 -18784.30285836 entropy T*S EENTRO = 0.04267827 eigenvalues EBANDS = -2153.96856973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38676800 eV energy without entropy = -383.42944627 energy(sigma->0) = -383.40099409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7160260E-02 (-0.2846232E-03) number of electron 183.9999988 magnetization augmentation part 6.1603427 magnetization Broyden mixing: rms(total) = 0.62412E-02 rms(broyden)= 0.62328E-02 rms(prec ) = 0.75914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 5.2068 2.5119 2.5119 1.1755 1.1104 1.1104 0.9736 0.9736 0.7043 0.7043 0.4390 0.4390 0.4647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22674.45284615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56212799 PAW double counting = 18929.60170786 -18785.15898796 entropy T*S EENTRO = 0.04360408 eigenvalues EBANDS = -2150.69435718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39392826 eV energy without entropy = -383.43753234 energy(sigma->0) = -383.40846296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.4788848E-02 (-0.4748163E-04) number of electron 183.9999988 magnetization augmentation part 6.1599342 magnetization Broyden mixing: rms(total) = 0.45005E-02 rms(broyden)= 0.44878E-02 rms(prec ) = 0.56534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 5.5365 2.7987 2.5685 1.3864 1.3864 1.1713 0.9689 0.9689 0.8104 0.8104 0.4390 0.4390 0.6745 0.6745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22675.45142810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55942116 PAW double counting = 18933.10366130 -18788.66110805 entropy T*S EENTRO = 0.04453763 eigenvalues EBANDS = -2149.69862416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39871711 eV energy without entropy = -383.44325474 energy(sigma->0) = -383.41356299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8117323E-02 (-0.7511686E-04) number of electron 183.9999988 magnetization augmentation part 6.1597751 magnetization Broyden mixing: rms(total) = 0.47047E-02 rms(broyden)= 0.46915E-02 rms(prec ) = 0.55323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5632 6.6699 3.1916 2.4251 2.1862 1.2137 1.2137 0.9684 0.9684 0.8622 0.8622 0.4390 0.4390 0.7272 0.6409 0.6409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22677.05218884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55340039 PAW double counting = 18942.40575556 -18797.96331714 entropy T*S EENTRO = 0.04555143 eigenvalues EBANDS = -2148.10085895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40683443 eV energy without entropy = -383.45238586 energy(sigma->0) = -383.42201824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.3593331E-02 (-0.5329427E-04) number of electron 183.9999988 magnetization augmentation part 6.1598464 magnetization Broyden mixing: rms(total) = 0.35831E-02 rms(broyden)= 0.35762E-02 rms(prec ) = 0.43042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 6.6700 3.1916 2.4252 2.1866 1.2137 1.2137 0.9686 0.9686 0.8621 0.8621 0.4390 0.4390 0.7273 0.6410 0.6410 0.0044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22677.90584457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54659835 PAW double counting = 18943.83702822 -18799.39330078 entropy T*S EENTRO = 0.04708046 eigenvalues EBANDS = -2147.24681255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41042777 eV energy without entropy = -383.45750822 energy(sigma->0) = -383.42612125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1710721E-04 (-0.1405063E-04) number of electron 183.9999988 magnetization augmentation part 6.1596941 magnetization Broyden mixing: rms(total) = 0.35722E-02 rms(broyden)= 0.35714E-02 rms(prec ) = 0.42782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 6.6496 3.1920 2.4074 2.2161 1.2120 1.2120 0.9649 0.9649 0.8699 0.8699 0.4390 0.4390 0.7192 0.6508 0.6508 0.0334 0.0215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22677.90615039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54659899 PAW double counting = 18943.83567892 -18799.39195108 entropy T*S EENTRO = 0.04708206 eigenvalues EBANDS = -2147.24652649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41044487 eV energy without entropy = -383.45752694 energy(sigma->0) = -383.42613889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.1305786E-04 (-0.3811725E-06) number of electron 183.9999988 magnetization augmentation part 6.1597001 magnetization Broyden mixing: rms(total) = 0.32916E-02 rms(broyden)= 0.32914E-02 rms(prec ) = 0.40033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 6.8023 3.1463 2.3184 2.3184 0.8925 1.1915 1.1915 0.9483 0.9483 0.8723 0.8723 0.8299 0.4390 0.4390 0.6701 0.6701 0.5380 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22677.90840286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54650024 PAW double counting = 18943.74339469 -18799.29951482 entropy T*S EENTRO = 0.04704915 eigenvalues EBANDS = -2147.24428132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41043181 eV energy without entropy = -383.45748096 energy(sigma->0) = -383.42611486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.5841062E-04 (-0.3860174E-04) number of electron 183.9999988 magnetization augmentation part 6.1600832 magnetization Broyden mixing: rms(total) = 0.40334E-02 rms(broyden)= 0.40302E-02 rms(prec ) = 0.45326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 6.9085 3.1199 2.3731 2.0423 1.2005 1.1709 1.1709 1.0784 1.0784 0.8553 0.8553 0.8895 0.6813 0.6813 0.4390 0.4390 0.6640 0.3281 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22677.85456116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54452405 PAW double counting = 18941.89162652 -18797.44535749 entropy T*S EENTRO = 0.04590492 eigenvalues EBANDS = -2147.29733336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41037340 eV energy without entropy = -383.45627833 energy(sigma->0) = -383.42567505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3683456E-03 (-0.2835456E-04) number of electron 183.9999988 magnetization augmentation part 6.1601845 magnetization Broyden mixing: rms(total) = 0.72395E-02 rms(broyden)= 0.72386E-02 rms(prec ) = 0.76252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 6.9253 3.1755 2.3770 1.2169 2.0008 1.1646 1.1646 1.1029 1.1029 0.8914 0.8914 0.8160 0.6823 0.6823 0.6683 0.4390 0.4390 0.4606 0.4606 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22677.85064689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54319985 PAW double counting = 18939.72280466 -18795.27512065 entropy T*S EENTRO = 0.04528114 eigenvalues EBANDS = -2147.30108297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41074175 eV energy without entropy = -383.45602289 energy(sigma->0) = -383.42583546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1195233E-02 (-0.6786314E-05) number of electron 183.9999988 magnetization augmentation part 6.1602901 magnetization Broyden mixing: rms(total) = 0.95563E-02 rms(broyden)= 0.95562E-02 rms(prec ) = 0.99034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 7.4198 3.5216 1.2922 2.2836 2.2836 2.0072 1.2694 1.2694 1.1175 1.1175 0.9581 0.9581 0.8553 0.8553 0.4390 0.4390 0.6810 0.6810 0.6490 0.4713 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22677.94517491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54029070 PAW double counting = 18938.82365982 -18794.37468254 entropy T*S EENTRO = 0.04530261 eigenvalues EBANDS = -2147.20615576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41193698 eV energy without entropy = -383.45723959 energy(sigma->0) = -383.42703785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2864846E-02 (-0.6703238E-04) number of electron 183.9999988 magnetization augmentation part 6.1607969 magnetization Broyden mixing: rms(total) = 0.18205E-01 rms(broyden)= 0.18205E-01 rms(prec ) = 0.18614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5615 8.1999 4.9119 2.8796 2.6806 1.2951 2.0430 1.2037 1.2037 1.1701 1.1701 0.8683 0.8683 0.9195 0.9195 0.4390 0.4390 0.6731 0.6731 0.6089 0.6089 0.5632 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22678.22829222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53221741 PAW double counting = 18934.43564742 -18789.98152011 entropy T*S EENTRO = 0.04515572 eigenvalues EBANDS = -2146.92283315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41480183 eV energy without entropy = -383.45995755 energy(sigma->0) = -383.42985374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1130938E-02 (-0.2173990E-04) number of electron 183.9999988 magnetization augmentation part 6.1609787 magnetization Broyden mixing: rms(total) = 0.23570E-01 rms(broyden)= 0.23570E-01 rms(prec ) = 0.24044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6030 8.7243 5.7732 3.2290 2.4753 1.2956 2.1623 1.2791 1.2791 1.0956 1.0956 0.9383 0.9383 0.9069 0.9069 0.4390 0.4390 0.6795 0.6795 0.6861 0.6861 0.6698 0.4780 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22678.33636559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52731414 PAW double counting = 18931.11144719 -18786.65468708 entropy T*S EENTRO = 0.04519182 eigenvalues EBANDS = -2146.81365636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41593277 eV energy without entropy = -383.46112459 energy(sigma->0) = -383.43099671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2997901E-03 (-0.3410276E-05) number of electron 183.9999988 magnetization augmentation part 6.1610988 magnetization Broyden mixing: rms(total) = 0.26055E-01 rms(broyden)= 0.26055E-01 rms(prec ) = 0.26556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6364 9.2627 6.0866 3.4777 2.4624 1.2961 2.2389 1.5156 1.1499 1.1499 1.0793 1.0085 1.0085 0.9238 0.9238 0.8331 0.8331 0.4390 0.4390 0.6787 0.6787 0.6279 0.6279 0.5186 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22678.39181848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52572277 PAW double counting = 18929.37415277 -18784.91622573 entropy T*S EENTRO = 0.04534543 eigenvalues EBANDS = -2146.75823242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41623256 eV energy without entropy = -383.46157799 energy(sigma->0) = -383.43134770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.1987976E-03 (-0.1831259E-05) number of electron 183.9999988 magnetization augmentation part 6.1611930 magnetization Broyden mixing: rms(total) = 0.28293E-01 rms(broyden)= 0.28293E-01 rms(prec ) = 0.28814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6814 9.8464 6.5270 3.6541 2.4399 2.4399 1.2963 1.4475 1.4475 1.4536 1.0706 1.0706 0.9557 0.9557 0.4390 0.4390 0.8353 0.8353 0.8833 0.6813 0.6813 0.7030 0.7030 0.7185 0.4984 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22678.42350483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52402762 PAW double counting = 18927.56268129 -18783.10382089 entropy T*S EENTRO = 0.04544628 eigenvalues EBANDS = -2146.72608393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41643135 eV energy without entropy = -383.46187764 energy(sigma->0) = -383.43158011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1433020E-03 (-0.1885910E-05) number of electron 183.9999988 magnetization augmentation part 6.1612883 magnetization Broyden mixing: rms(total) = 0.30307E-01 rms(broyden)= 0.30307E-01 rms(prec ) = 0.30851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7386 10.6171 7.1634 3.9925 2.5054 2.5054 1.2964 1.6785 1.6785 1.1682 1.1682 1.0239 1.0239 0.9813 0.9813 0.8822 0.8822 0.7960 0.7960 0.4390 0.4390 0.6782 0.6782 0.6561 0.6561 0.5034 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22678.44360902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52256588 PAW double counting = 18926.51611299 -18782.05667956 entropy T*S EENTRO = 0.04556346 eigenvalues EBANDS = -2146.70535151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41657466 eV energy without entropy = -383.46213812 energy(sigma->0) = -383.43176248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8422332E-04 (-0.1053273E-05) number of electron 183.9999988 magnetization augmentation part 6.1613361 magnetization Broyden mixing: rms(total) = 0.32009E-01 rms(broyden)= 0.32009E-01 rms(prec ) = 0.32568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7540 10.7118 7.4794 4.1960 2.5784 2.5784 1.2964 2.0780 1.4177 1.4177 1.1652 1.1652 1.0694 1.0694 0.9134 0.9134 0.4390 0.4390 0.7899 0.7899 0.7926 0.7926 0.6824 0.6824 0.6922 0.6922 0.5022 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22678.47545815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52165180 PAW double counting = 18925.49648869 -18781.03666989 entropy T*S EENTRO = 0.04571168 eigenvalues EBANDS = -2146.67320612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41665888 eV energy without entropy = -383.46237056 energy(sigma->0) = -383.43189611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5720120E-04 (-0.6881256E-06) number of electron 183.9999988 magnetization augmentation part 6.1613370 magnetization Broyden mixing: rms(total) = 0.32788E-01 rms(broyden)= 0.32788E-01 rms(prec ) = 0.33359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7529 11.0242 7.6307 4.3549 2.5616 2.5616 1.2964 2.2282 1.5277 1.5277 1.1372 1.1372 1.0369 0.9783 0.9783 0.4390 0.4390 0.8947 0.8947 0.8304 0.8304 0.7933 0.7933 0.6764 0.6764 0.6588 0.6588 0.5027 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22678.48871916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52129578 PAW double counting = 18925.19689247 -18780.73704997 entropy T*S EENTRO = 0.04574666 eigenvalues EBANDS = -2146.65970496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41671608 eV energy without entropy = -383.46246274 energy(sigma->0) = -383.43196497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2958738E-04 (-0.2444716E-06) number of electron 183.9999988 magnetization augmentation part 6.1613425 magnetization Broyden mixing: rms(total) = 0.33239E-01 rms(broyden)= 0.33239E-01 rms(prec ) = 0.33815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7899 11.3390 7.9222 4.6651 2.6859 2.6859 1.2964 2.0337 1.9026 1.9026 1.1751 1.1751 1.0708 1.0708 0.9126 0.9126 0.4390 0.4390 0.8903 0.8903 0.8614 0.8614 0.7716 0.7716 0.6800 0.6800 0.6774 0.6774 0.5025 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22678.49815698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52107379 PAW double counting = 18924.76769189 -18780.30773085 entropy T*S EENTRO = 0.04577292 eigenvalues EBANDS = -2146.65021955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41674567 eV energy without entropy = -383.46251859 energy(sigma->0) = -383.43200331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3375442E-04 (-0.2700375E-06) number of electron 183.9999988 magnetization augmentation part 6.1613721 magnetization Broyden mixing: rms(total) = 0.33788E-01 rms(broyden)= 0.33788E-01 rms(prec ) = 0.34373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7959 11.8938 7.9637 4.9237 2.7000 2.7000 1.2964 1.8728 1.8728 1.8582 1.4005 1.1536 1.1536 1.1520 1.1520 0.9131 0.9131 0.4390 0.4390 0.8787 0.8787 0.7863 0.7863 0.7704 0.7704 0.6795 0.6795 0.6669 0.6669 0.5025 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22678.51025874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52075218 PAW double counting = 18924.29314358 -18779.83300555 entropy T*S EENTRO = 0.04580511 eigenvalues EBANDS = -2146.63803912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41677942 eV energy without entropy = -383.46258454 energy(sigma->0) = -383.43204779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.9512954E-05 (-0.9247685E-07) number of electron 183.9999988 magnetization augmentation part 6.1613721 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16334.46311751 -Hartree energ DENC = -22678.52075095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52064461 PAW double counting = 18924.10816289 -18779.64791438 entropy T*S EENTRO = 0.04584460 eigenvalues EBANDS = -2146.62759880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41678894 eV energy without entropy = -383.46263353 energy(sigma->0) = -383.43207047 -------------------------------------------------------------------------------------------------------- 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 -57.1797 2 -57.2457 3 -57.1174 4 -58.0054 5 -57.9107 6 -58.3335 7 -92.8307 8 -92.8907 9 -93.0977 10 -92.9491 11 -92.9194 12 -93.6307 13 -93.9340 14 -93.4289 15 -93.0233 16 -93.1733 17 -79.1937 18 -79.6612 19 -79.8765 20 -79.4947 21 -80.1776 22 -80.1678 23 -80.9134 24 -80.5847 25 -72.0644 26 -72.2719 27 -72.4557 28 -72.1682 29 -72.6981 30 -72.3132 31 -41.2375 32 -41.1473 33 -43.2132 34 -41.0205 35 -40.9839 36 -41.0366 37 -41.0763 38 -41.0682 39 -41.0925 40 -44.1812 41 -43.7979 42 -39.8687 43 -39.7857 44 -39.9673 45 -39.9594 46 -39.8784 47 -39.9362 48 -43.0085 49 -43.0417 50 -43.1425 51 -43.1650 52 -42.1306 53 -42.0576 54 -44.1929 55 -41.7151 56 -41.6595 57 -41.7572 58 -42.1521 59 -42.1230 60 -42.1061 61 -45.1932 62 -45.0221 63 -40.1816 64 -40.1496 65 -40.1017 66 -40.0747 67 -40.1077 68 -40.1103 69 -43.4329 70 -43.3870 71 -43.0614 72 -43.0750 E-fermi : -5.3102 XC(G=0): -1.0267 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4272 2.00000 2 -24.9007 2.00000 3 -24.7167 2.00000 4 -24.3424 2.00000 5 -24.1122 2.00000 6 -23.9201 2.00000 7 -23.7479 2.00000 8 -23.3893 2.00000 9 -20.8536 2.00000 10 -20.6281 2.00000 11 -20.4981 2.00000 12 -20.4469 2.00000 13 -19.8165 2.00000 14 -19.6482 2.00000 15 -17.6441 2.00000 16 -17.1655 2.00000 17 -16.7673 2.00000 18 -16.7082 2.00000 19 -16.2502 2.00000 20 -15.9126 2.00000 21 -14.2176 2.00000 22 -13.7973 2.00000 23 -13.4622 2.00000 24 -13.0637 2.00000 25 -12.9808 2.00000 26 -12.8805 2.00000 27 -12.7431 2.00000 28 -12.6283 2.00000 29 -12.1991 2.00000 30 -12.1780 2.00000 31 -11.8303 2.00000 32 -11.6642 2.00000 33 -11.5761 2.00000 34 -11.4888 2.00000 35 -11.4385 2.00000 36 -11.4218 2.00000 37 -10.9583 2.00000 38 -10.6044 2.00000 39 -10.4780 2.00000 40 -10.4196 2.00000 41 -10.2432 2.00000 42 -10.1154 2.00000 43 -9.8848 2.00000 44 -9.7980 2.00000 45 -9.7537 2.00000 46 -9.7164 2.00000 47 -9.6477 2.00000 48 -9.5634 2.00000 49 -9.5154 2.00000 50 -9.4830 2.00000 51 -9.3042 2.00000 52 -9.2284 2.00000 53 -9.1712 2.00000 54 -9.0863 2.00000 55 -8.9711 2.00000 56 -8.8983 2.00000 57 -8.8461 2.00000 58 -8.7880 2.00000 59 -8.6470 2.00000 60 -8.5434 2.00000 61 -8.5193 2.00000 62 -8.4986 2.00000 63 -8.4247 2.00000 64 -8.3095 2.00000 65 -8.2656 2.00000 66 -8.1761 2.00000 67 -8.0180 2.00000 68 -7.8404 2.00000 69 -7.8228 2.00000 70 -7.6662 2.00000 71 -7.5992 2.00000 72 -7.5060 2.00000 73 -7.4310 2.00000 74 -7.4026 2.00000 75 -7.2590 2.00000 76 -7.2499 2.00000 77 -7.2368 2.00000 78 -7.2101 2.00000 79 -7.0617 2.00000 80 -6.8942 2.00000 81 -6.7300 2.00000 82 -6.5493 2.00000 83 -6.4809 2.00000 84 -6.4341 2.00000 85 -6.2728 2.00000 86 -6.2126 2.00000 87 -6.1618 2.00000 88 -5.8111 2.00227 89 -5.6793 2.02552 90 -5.5131 2.05312 91 -5.4991 2.03668 92 -5.4402 1.88241 93 -1.1061 -0.00000 94 -0.6344 -0.00000 95 -0.4463 -0.00000 96 -0.3743 -0.00000 97 -0.3340 -0.00000 98 -0.2134 -0.00000 99 -0.1201 -0.00000 100 0.1026 0.00000 101 0.1303 0.00000 102 0.1368 0.00000 103 0.1721 0.00000 104 0.3001 0.00000 105 0.3178 0.00000 106 0.3828 0.00000 107 0.4278 0.00000 108 0.4484 0.00000 109 0.4877 0.00000 110 0.5270 0.00000 111 0.5468 0.00000 112 0.6087 0.00000 113 0.6374 0.00000 114 0.6416 0.00000 115 0.7232 0.00000 116 0.7497 0.00000 117 0.7598 0.00000 118 0.7890 0.00000 119 0.8253 0.00000 120 0.8828 0.00000 121 0.8917 0.00000 122 0.9421 0.00000 123 0.9460 0.00000 124 0.9689 0.00000 125 0.9894 0.00000 126 1.0239 0.00000 127 1.0646 0.00000 128 1.0799 0.00000 129 1.1103 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 10.154 13.502 0.001 -0.003 -0.002 -0.002 0.009 0.005 13.502 17.952 0.001 -0.004 -0.002 -0.002 0.012 0.007 0.001 0.001 -4.296 -0.002 0.001 8.407 0.004 -0.002 -0.003 -0.004 -0.002 -4.291 -0.002 0.004 8.398 0.004 -0.002 -0.002 0.001 -0.002 -4.289 -0.002 0.004 8.395 -0.002 -0.002 8.407 0.004 -0.002 -18.586 -0.008 0.005 0.009 0.012 0.004 8.398 0.004 -0.008 -18.569 -0.007 0.005 0.007 -0.002 0.004 8.395 0.005 -0.007 -18.563 total augmentation occupancy for first ion, spin component: 1 7.210 -3.046 0.055 -0.174 -0.120 0.008 -0.027 -0.018 -3.046 1.312 -0.040 0.139 0.090 -0.004 0.015 0.010 0.055 -0.040 1.592 -0.002 0.000 0.138 0.005 -0.003 -0.174 0.139 -0.002 1.597 -0.008 0.005 0.128 0.003 -0.120 0.090 0.000 -0.008 1.594 -0.003 0.003 0.125 0.008 -0.004 0.138 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.128 0.003 0.001 0.011 0.000 -0.018 0.010 -0.003 0.003 0.125 -0.000 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 4650.67199 5734.39565 5949.38315 1641.44553 978.99013 -2195.60837 Hartree 6387.70066 7808.97997 8482.69073 1378.87430 807.69020 -2013.81328 E(xc) -723.20470 -724.01882 -725.27241 0.73663 0.39302 -0.19052 Local -12972.55706-15520.06016-16467.85521 -2994.53573 -1759.64456 4214.28221 n-local -65.89434 -62.77362 -66.64435 0.40509 0.53440 0.49835 augment 8.24223 9.74532 13.55052 -1.35740 -1.09617 -0.16386 Kinetic 2693.56582 2731.21028 2790.29759 -24.01577 -26.91851 -4.95464 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.7126576 -9.7586364 -11.0872321 1.5526571 -0.0514932 0.0498790 in kB -1.5510247 -1.7372296 -1.9737458 0.2764035 -0.0091668 0.0088794 external PRESSURE = -1.7540000 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 ----------------------------------------------------------------------------------------------- 0.118E+03 -.327E+02 0.113E+03 -.117E+03 0.321E+02 -.110E+03 -.157E+01 0.583E+00 -.300E+01 -.594E-02 -.490E-03 0.182E-01 0.174E+01 0.155E+03 -.767E+02 -.284E+01 -.152E+03 0.758E+02 0.111E+01 -.296E+01 0.920E+00 -.294E-02 0.207E-01 -.358E-02 0.411E+02 0.136E+03 0.265E+02 -.420E+02 -.133E+03 -.260E+02 0.611E+00 -.256E+01 -.469E+00 0.333E-02 -.702E-02 0.163E-02 -.190E+03 -.197E+02 0.557E+02 0.187E+03 0.199E+02 -.535E+02 0.308E+01 -.235E+00 -.218E+01 0.106E-01 0.404E-04 -.281E-02 -.114E+03 0.567E+02 -.178E+03 0.113E+03 -.559E+02 0.175E+03 0.807E+00 -.839E+00 0.270E+01 0.900E-02 0.610E-03 0.812E-02 -.129E+03 -.973E+02 -.138E+03 0.128E+03 0.966E+02 0.135E+03 0.895E+00 0.656E+00 0.265E+01 0.660E-02 0.718E-02 0.792E-02 0.376E+02 0.264E+02 -.138E+01 -.337E+02 -.276E+02 0.116E+01 -.398E+01 0.115E+01 0.192E+00 -.239E-01 -.181E-01 -.295E-01 0.795E+02 0.119E+02 0.469E+02 -.802E+02 -.151E+02 -.480E+02 0.462E+00 0.331E+01 0.115E+01 0.226E-01 -.123E-01 -.141E-01 0.175E+03 -.140E+03 -.231E+02 -.177E+03 0.142E+03 0.238E+02 0.201E+01 -.217E+01 -.760E+00 -.290E-01 -.299E-01 0.156E-01 0.625E+02 0.706E+02 -.137E+03 -.620E+02 -.715E+02 0.140E+03 -.451E+00 0.943E+00 -.223E+01 0.330E-02 0.153E-01 -.293E-01 0.905E+02 0.178E+03 0.120E+01 -.904E+02 -.181E+03 -.219E+01 -.111E+00 0.208E+01 0.104E+01 -.416E-02 0.392E-01 -.317E-01 -.137E+03 -.164E+01 -.467E+02 0.139E+03 0.324E+01 0.495E+02 -.194E+01 -.152E+01 -.272E+01 0.142E-01 -.118E-01 -.559E-02 -.135E+03 -.784E+02 -.321E+02 0.137E+03 0.768E+02 0.344E+02 -.226E+01 0.158E+01 -.228E+01 0.216E-01 0.104E-01 -.492E-02 -.142E+02 0.426E+02 0.190E+03 0.129E+02 -.441E+02 -.193E+03 0.131E+01 0.157E+01 0.356E+01 0.919E-02 -.100E-01 0.114E-01 0.348E+02 0.138E+03 -.687E+02 -.365E+02 -.139E+03 0.703E+02 0.170E+01 0.108E+01 -.163E+01 0.313E-02 -.601E-02 -.270E-01 -.143E+03 0.157E+03 -.508E+02 0.145E+03 -.158E+03 0.517E+02 -.176E+01 0.104E+01 -.954E+00 -.202E-01 0.289E-02 -.140E-02 0.929E+02 -.203E+03 -.278E+03 -.119E+03 0.210E+03 0.305E+03 0.266E+02 -.744E+01 -.267E+02 0.196E-01 -.132E-01 -.552E-01 0.172E+03 -.657E+02 0.659E+02 -.172E+03 0.638E+02 -.803E+02 0.476E+00 0.189E+01 0.144E+02 0.383E-01 0.244E-01 0.143E-01 0.893E+01 -.177E+03 -.234E+03 -.387E+02 0.178E+03 0.254E+03 0.298E+02 -.955E+00 -.198E+02 0.753E-02 -.500E-02 -.890E-02 0.149E+03 -.233E+03 0.267E+03 -.181E+03 0.251E+03 -.282E+03 0.313E+02 -.177E+02 0.156E+02 0.212E-01 -.253E-02 0.162E-01 0.385E+02 -.589E+02 0.175E+02 -.659E+02 0.362E+02 -.162E+02 0.275E+02 0.230E+02 -.134E+01 0.241E-01 -.232E-02 -.924E-03 -.133E+03 0.710E+02 0.100E+03 0.137E+03 -.733E+02 -.991E+02 -.371E+01 0.225E+01 -.120E+01 0.175E-02 0.863E-02 -.235E-02 0.786E+02 -.252E+03 0.339E+02 -.926E+02 0.222E+03 -.360E+02 0.141E+02 0.300E+02 0.212E+01 0.116E-01 0.811E-02 0.576E-02 -.228E+03 -.211E+03 0.190E+03 0.222E+03 0.199E+03 -.226E+03 0.611E+01 0.114E+02 0.358E+02 0.438E-02 0.399E-03 -.412E-02 0.132E+03 0.516E+02 -.533E+02 -.132E+03 -.525E+02 0.537E+02 -.677E+00 0.893E+00 -.379E+00 0.148E-01 0.186E-01 0.895E-03 0.145E+03 0.103E+03 0.161E+03 -.147E+03 -.117E+03 -.160E+03 0.123E+01 0.146E+02 -.153E+01 0.371E-02 -.159E-01 -.734E-02 0.195E+03 -.206E+02 -.108E+03 -.190E+03 0.116E+02 0.119E+03 -.411E+01 0.898E+01 -.112E+02 -.126E-01 0.113E-01 0.689E-02 -.663E+02 0.135E+03 0.335E+02 0.665E+02 -.136E+03 -.341E+02 -.129E+00 0.972E+00 0.611E+00 0.264E-02 0.399E-02 -.638E-02 -.254E+03 0.614E+02 0.566E+02 0.257E+03 -.727E+02 -.514E+02 -.321E+01 0.114E+02 -.516E+01 0.291E-02 -.845E-04 -.181E-02 0.728E+02 0.178E+03 0.792E+02 -.785E+02 -.183E+03 -.660E+02 0.581E+01 0.463E+01 -.131E+02 -.847E-02 -.115E-01 -.235E-02 0.418E+02 0.360E+02 0.706E+02 -.433E+02 -.393E+02 -.743E+02 0.147E+01 0.338E+01 0.377E+01 -.123E-01 -.260E-01 -.249E-01 0.543E+02 -.715E+02 0.390E+02 -.566E+02 0.761E+02 -.402E+02 0.226E+01 -.462E+01 0.126E+01 -.191E-01 0.348E-01 -.552E-02 -.584E+02 -.640E+02 -.352E+02 0.656E+02 0.671E+02 0.342E+02 -.736E+01 -.315E+01 0.103E+01 0.649E-01 0.248E-01 -.126E-01 0.155E+02 0.758E+02 0.284E+02 -.168E+02 -.796E+02 -.319E+02 0.127E+01 0.380E+01 0.358E+01 -.969E-02 -.249E-01 -.292E-01 0.201E+02 0.453E+02 -.704E+02 -.223E+02 -.467E+02 0.751E+02 0.229E+01 0.137E+01 -.467E+01 -.178E-01 -.652E-02 0.355E-01 -.492E+02 0.375E+02 -.334E+02 0.544E+02 -.376E+02 0.342E+02 -.530E+01 0.152E+00 -.767E+00 0.417E-01 0.361E-02 0.480E-02 -.300E+02 0.271E+02 0.114E+01 0.356E+02 -.261E+02 -.142E+01 -.557E+01 -.113E+01 0.287E+00 0.501E-02 0.207E-03 0.381E-03 0.288E+02 0.500E+02 0.646E+02 -.303E+02 -.525E+02 -.695E+02 0.133E+01 0.235E+01 0.472E+01 -.246E-02 -.387E-02 -.561E-02 0.932E+01 0.677E+02 -.435E+02 -.103E+02 -.714E+02 0.477E+02 0.852E+00 0.353E+01 -.412E+01 -.179E-02 -.376E-02 0.517E-02 -.782E+02 -.535E+02 -.500E+02 0.859E+02 0.559E+02 0.510E+02 -.779E+01 -.246E+01 -.952E+00 0.323E-01 0.980E-02 0.296E-02 -.578E+02 -.377E+02 0.602E+02 0.655E+02 0.379E+02 -.619E+02 -.794E+01 -.343E+00 0.165E+01 0.102E-01 0.728E-03 -.136E-02 0.268E+02 -.497E+02 -.382E+02 -.269E+02 0.515E+02 0.406E+02 0.525E-01 -.186E+01 -.246E+01 0.956E-03 -.233E-03 -.157E-02 0.545E+02 -.403E+02 0.319E+02 -.563E+02 0.415E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 0.212E-02 -.201E-04 0.957E-03 0.231E+02 0.527E+02 -.278E+02 -.235E+02 -.557E+02 0.283E+02 0.423E+00 0.304E+01 -.491E+00 -.352E-03 -.430E-03 0.204E-02 -.652E+01 -.648E+01 -.516E+02 0.852E+01 0.769E+01 0.536E+02 -.199E+01 -.121E+01 -.209E+01 0.117E-02 0.123E-02 -.384E-03 -.115E+02 0.554E+02 -.206E+01 0.142E+02 -.570E+02 0.225E+01 -.268E+01 0.152E+01 -.190E+00 -.461E-03 0.900E-03 -.294E-02 0.485E+02 0.504E+02 -.468E+01 -.508E+02 -.523E+02 0.548E+01 0.230E+01 0.188E+01 -.802E+00 0.225E-03 0.140E-03 -.352E-02 -.300E+02 -.283E+01 0.686E+02 0.358E+02 0.482E+01 -.725E+02 -.574E+01 -.197E+01 0.388E+01 -.341E-01 -.131E-01 0.214E-01 0.888E+02 -.223E+02 0.492E+02 -.948E+02 0.256E+02 -.516E+02 0.597E+01 -.321E+01 0.241E+01 0.362E-01 -.205E-01 0.123E-01 0.339E+02 -.794E+02 -.321E+02 -.340E+02 0.864E+02 0.338E+02 0.162E+00 -.699E+01 -.170E+01 -.196E-02 -.134E-01 -.283E-02 0.935E+02 0.173E+02 0.231E+02 -.995E+02 -.193E+02 -.266E+02 0.597E+01 0.199E+01 0.347E+01 0.928E-02 0.594E-02 0.820E-02 -.992E+02 0.153E+02 -.731E+01 0.104E+03 -.171E+02 0.860E+01 -.481E+01 0.178E+01 -.131E+01 -.357E-02 0.170E-02 -.142E-02 -.381E+02 -.872E+01 0.838E+02 0.380E+02 0.876E+01 -.891E+02 0.678E-01 -.440E-01 0.529E+01 0.107E-02 0.120E-03 0.355E-02 0.811E+01 -.932E+02 0.108E+02 -.753E+01 0.101E+03 -.113E+02 -.234E+00 -.794E+01 0.563E+00 0.113E-02 0.891E-02 -.277E-03 -.787E+02 0.383E+02 -.387E+02 0.834E+02 -.409E+02 0.390E+02 -.468E+01 0.263E+01 -.240E+00 -.296E-02 0.235E-02 0.750E-03 0.163E+02 0.520E+02 -.573E+02 -.202E+02 -.555E+02 0.588E+02 0.383E+01 0.351E+01 -.153E+01 0.275E-02 0.191E-02 0.273E-03 -.258E+02 -.293E+02 -.778E+02 0.259E+02 0.332E+02 0.815E+02 -.129E+00 -.389E+01 -.368E+01 0.802E-03 -.279E-02 -.168E-02 -.159E+02 -.770E+02 -.411E+02 0.151E+02 0.822E+02 0.425E+02 0.758E+00 -.512E+01 -.140E+01 0.191E-02 -.835E-02 -.181E-02 -.871E+02 -.607E+01 -.331E+02 0.923E+02 0.495E+01 0.338E+02 -.522E+01 0.111E+01 -.752E+00 -.800E-02 0.252E-02 -.744E-03 -.300E+00 0.608E+01 -.710E+02 -.247E+01 -.905E+01 0.745E+02 0.277E+01 0.296E+01 -.356E+01 0.466E-02 0.517E-02 -.452E-02 0.391E+02 -.125E+03 0.858E+01 -.420E+02 0.132E+03 -.901E+01 0.287E+01 -.780E+01 0.430E+00 -.137E-02 0.684E-02 0.143E-03 -.826E+02 -.964E+02 -.178E+02 0.873E+02 0.103E+03 0.208E+02 -.468E+01 -.620E+01 -.298E+01 -.941E-02 -.129E-01 -.702E-02 0.350E+02 0.101E+02 0.467E+02 -.380E+02 -.102E+02 -.476E+02 0.297E+01 0.377E-01 0.901E+00 0.854E-03 -.191E-03 -.399E-03 -.321E+02 -.459E+01 0.643E+02 0.340E+02 0.526E+01 -.667E+02 -.182E+01 -.669E+00 0.241E+01 0.995E-04 -.383E-03 0.705E-03 -.128E+02 0.541E+02 -.349E+02 0.139E+02 -.562E+02 0.368E+02 -.117E+01 0.212E+01 -.190E+01 -.283E-03 -.610E-03 -.660E-03 0.341E+02 0.194E+02 -.230E+02 -.365E+02 -.178E+02 0.244E+02 0.233E+01 -.157E+01 -.138E+01 -.546E-03 -.734E-03 -.551E-03 -.375E+02 0.242E+02 -.495E+02 0.381E+02 -.240E+02 0.525E+02 -.564E+00 -.222E+00 -.301E+01 0.609E-03 -.183E-03 0.465E-03 -.324E+02 0.597E+02 0.875E+01 0.326E+02 -.627E+02 -.960E+01 -.262E+00 0.294E+01 0.847E+00 0.321E-03 -.569E-03 -.372E-03 -.755E+02 -.483E+02 -.251E+02 0.785E+02 0.541E+02 0.283E+02 -.290E+01 -.577E+01 -.327E+01 0.242E-02 0.454E-02 0.228E-02 -.476E+02 0.595E+01 0.875E+02 0.483E+02 -.558E+01 -.946E+02 -.691E+00 -.370E+00 0.718E+01 0.557E-03 0.518E-03 -.557E-02 0.598E+02 -.463E+01 0.612E+02 -.645E+02 0.787E+01 -.655E+02 0.476E+01 -.323E+01 0.427E+01 0.155E-01 -.129E-01 0.144E-01 -.311E+02 0.779E+02 0.506E+02 0.347E+02 -.829E+02 -.541E+02 -.363E+01 0.506E+01 0.352E+01 -.135E-01 0.157E-01 0.116E-01 ----------------------------------------------------------------------------------------------- -.103E+03 -.618E+02 0.557E+01 -.384E-12 -.824E-12 0.391E-12 0.102E+03 0.618E+02 -.545E+01 0.246E+00 0.594E-02 -.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02798 11.41393 6.18124 0.060104 -0.016101 0.013924 10.89654 9.17644 8.36202 0.002048 -0.014513 0.012661 13.80121 10.00357 5.89634 -0.303341 0.028540 0.005772 18.69921 12.44043 5.26313 0.125852 0.047090 -0.012446 17.73520 10.55077 7.54841 0.045398 -0.012044 0.025915 19.07206 14.55081 7.56892 -0.004739 -0.001341 0.007685 10.33129 10.88071 7.84176 -0.060376 0.010283 -0.052962 12.88649 11.61875 6.11424 -0.213108 0.093095 0.007768 7.16793 10.93467 8.35475 -0.012564 0.073197 0.012639 5.90293 9.20794 10.47985 0.000262 -0.011933 0.033128 6.59317 8.02030 7.74208 0.005970 -0.034994 0.011183 17.42426 11.18886 5.82550 0.061534 0.069677 0.013736 18.52931 14.20981 5.81136 -0.018923 -0.011187 -0.001059 17.23368 8.69146 3.72297 0.021286 0.040020 0.047483 16.30190 6.00634 4.72392 -0.075214 -0.097928 -0.128143 19.24849 6.62324 4.74827 -0.097282 0.006642 0.025169 10.72273 12.01565 8.98128 0.046546 0.014855 -0.009464 8.67637 10.84365 7.73752 0.136982 -0.011936 -0.015566 13.26103 12.33328 7.60030 0.057873 -0.040802 -0.085594 13.25516 12.66956 4.86768 0.013789 -0.063915 0.109965 15.93593 11.93351 5.74387 0.131793 0.271885 0.012235 17.42704 9.90343 4.81852 -0.001915 -0.061739 -0.077630 16.88062 14.50614 5.63816 0.038813 0.025694 0.008394 19.36287 15.19613 4.76407 -0.029500 -0.023227 -0.023214 6.57631 9.37297 8.86859 -0.006274 -0.006191 -0.005501 6.41071 8.44595 6.08652 0.022494 -0.028674 -0.008569 4.38928 9.98845 10.78191 0.023490 0.005720 0.009536 17.60929 7.13105 4.36842 0.093764 0.032434 0.025656 20.47876 7.54715 3.98167 0.019175 0.024579 -0.048177 15.58307 5.14183 3.41782 0.029176 0.022358 0.067352 10.72777 10.69868 5.39687 0.011045 0.012026 0.017236 10.55852 12.38048 5.92608 0.036547 -0.024374 0.005422 11.61919 12.38333 8.83704 -0.055401 -0.021705 0.003875 10.63561 8.40468 7.62205 0.008693 0.016847 0.017774 10.42520 8.90014 9.31772 0.011595 0.000776 -0.023886 11.98702 9.15198 8.51113 -0.043446 -0.004404 -0.004584 14.86582 10.20315 5.84914 0.088410 -0.097373 0.007607 13.52022 9.53410 4.94845 -0.146870 -0.176587 -0.112110 13.62066 9.30608 6.71604 -0.170495 -0.220602 0.132419 14.18683 12.61578 7.69263 -0.054864 -0.080331 0.028835 14.21439 12.69805 4.69002 -0.193447 -0.145961 -0.111966 7.11532 11.81969 9.55930 -0.005378 -0.007383 -0.006314 6.30119 11.49842 7.28091 -0.015892 -0.003224 -0.001649 5.70161 7.74635 10.69397 0.004939 0.003074 -0.000135 6.84877 9.79162 11.47034 0.007825 0.004741 -0.000668 7.89162 7.28943 7.82943 -0.001302 0.001575 0.000512 5.46578 7.12624 8.14107 0.001581 0.012329 -0.003442 7.22113 8.73686 5.54487 0.014523 0.006932 -0.008839 5.57066 8.91140 5.75289 -0.038332 0.030076 -0.016778 4.36665 10.98064 11.00731 0.002579 0.007537 -0.001133 3.54867 9.71362 10.27881 -0.016243 -0.005392 -0.010084 19.69906 12.07370 5.54495 0.095289 0.015658 -0.012159 18.67488 12.45588 4.15873 0.002885 -0.004233 -0.012265 15.98872 12.91072 5.67340 0.347187 0.244860 0.042287 18.69882 10.02009 7.58826 0.008165 -0.014881 0.032715 16.95222 9.84036 7.85296 -0.015770 0.007616 -0.016568 17.76322 11.36119 8.29231 -0.003348 0.009410 0.002285 18.91443 15.60628 7.84183 -0.002123 0.005809 0.000436 20.13981 14.32288 7.70975 0.006041 -0.003249 -0.001216 18.50304 13.93982 8.28579 -0.002592 -0.002694 0.002206 16.56891 15.42375 5.59491 -0.009805 0.008251 -0.003414 19.89797 15.91101 5.13976 0.019725 0.032402 0.011687 15.80603 8.65416 3.29336 -0.018413 0.005653 -0.007869 18.11199 9.01411 2.56231 0.000625 0.008485 0.001431 16.90056 4.99015 5.63954 0.006072 0.006146 0.012729 15.19809 6.76493 5.37093 -0.017570 0.022433 0.018795 19.52553 6.74541 6.21115 0.004522 0.004021 0.000916 19.36061 5.19516 4.32683 0.013192 -0.001777 -0.003842 20.87583 8.36368 4.43598 0.012843 0.005031 0.004822 20.56821 7.60692 2.97069 -0.004536 -0.001455 0.020503 14.91886 5.60814 2.80353 0.003254 -0.004543 0.003437 16.10742 4.43285 2.90907 -0.004816 0.018941 0.009119 ----------------------------------------------------------------------------------- total drift: -0.047562 -0.005530 0.004623 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4167889360 eV energy without entropy= -383.4626335330 energy(sigma->0) = -383.43207047 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.495 0.013 2.179 2 0.673 1.508 0.017 2.198 3 0.675 1.521 0.018 2.214 4 0.672 1.497 0.013 2.182 5 0.672 1.506 0.017 2.195 6 0.671 1.504 0.017 2.192 7 0.666 0.955 0.330 1.951 8 0.673 0.952 0.308 1.933 9 0.673 0.967 0.277 1.917 10 0.679 0.982 0.236 1.897 11 0.680 0.982 0.237 1.898 12 0.665 0.963 0.340 1.968 13 0.672 0.958 0.316 1.946 14 0.672 0.964 0.276 1.912 15 0.678 0.982 0.237 1.897 16 0.679 0.979 0.238 1.896 17 1.245 2.955 0.011 4.210 18 1.233 2.981 0.004 4.218 19 1.245 2.945 0.010 4.200 20 1.248 2.936 0.011 4.195 21 1.246 2.959 0.010 4.215 22 1.230 2.989 0.004 4.223 23 1.241 2.956 0.010 4.206 24 1.245 2.943 0.010 4.198 25 0.976 2.184 0.006 3.166 26 0.961 2.236 0.014 3.211 27 0.964 2.229 0.014 3.208 28 0.974 2.195 0.006 3.175 29 0.960 2.244 0.014 3.217 30 0.962 2.234 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 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 0.165 0.002 0.000 0.167 38 0.163 0.002 0.000 0.165 39 0.164 0.002 0.000 0.166 40 0.154 0.006 0.000 0.161 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 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 0.153 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 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.81 3.03 91.94 total amount of memory used by VASP MPI-rank0 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 350.232 User time (sec): 344.453 System time (sec): 5.779 Elapsed time (sec): 350.337 Maximum memory used (kb): 2969720. Average memory used (kb): N/A Minor page faults: 269839 Major page faults: 0 Voluntary context switches: 4500