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 02:24:03 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.496- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.65 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.73 27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.569- 5 1.10 56 0.532 0.543 0.465- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.49 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.210309650 0.527765920 0.318237450 0.262261840 0.397571510 0.269461610 0.132064430 0.456533690 0.219556150 0.650005600 0.638156090 0.494387400 0.553757790 0.580539210 0.496412420 0.599954230 0.775197060 0.494241380 0.264225090 0.490754440 0.276457020 0.163624460 0.536218200 0.237278300 0.355658060 0.539978380 0.352536830 0.444653850 0.475314160 0.352963360 0.370042170 0.422851530 0.476977360 0.610605380 0.574315740 0.446634330 0.647517230 0.724731240 0.449481910 0.640748970 0.421608970 0.442923490 0.575847920 0.320236530 0.372439710 0.570691230 0.366082980 0.567496660 0.276775160 0.523716320 0.178553410 0.304179830 0.511077480 0.347354390 0.188106230 0.562093580 0.142961830 0.128269530 0.597328710 0.264306950 0.607929320 0.582594790 0.337036630 0.630215670 0.499512070 0.470819840 0.643336410 0.713926910 0.339056100 0.695147910 0.766139470 0.465173680 0.390309280 0.477046560 0.394254240 0.340905580 0.460647290 0.562368390 0.466161010 0.555332420 0.358359220 0.595369020 0.369459900 0.461032400 0.605921610 0.384869590 0.654460360 0.610842580 0.257517420 0.335144570 0.198690770 0.499144960 0.376714050 0.218165880 0.578605060 0.342405250 0.251293940 0.543988390 0.147856790 0.257097410 0.374558020 0.335273180 0.293974760 0.378527490 0.242708150 0.235484950 0.380496460 0.224748890 0.105556960 0.462752690 0.169495290 0.116522530 0.438810320 0.281737560 0.154455900 0.416724090 0.195938220 0.169594780 0.585196570 0.099795220 0.099877530 0.584965400 0.290319860 0.372083900 0.559972560 0.262701620 0.354559960 0.598858780 0.413633470 0.468879790 0.423266100 0.405749010 0.446937750 0.457922030 0.256218460 0.338589170 0.373707010 0.436656040 0.409542110 0.388597940 0.516183300 0.309285690 0.477136880 0.551382460 0.356902770 0.491066950 0.606342350 0.489647270 0.569971940 0.313344850 0.471930370 0.577431430 0.418376390 0.645789800 0.639596870 0.567444950 0.684054090 0.619379830 0.481937850 0.620393810 0.624804090 0.315037060 0.553673310 0.570621530 0.568600320 0.532130260 0.543091370 0.464540660 0.539049390 0.630253610 0.484967450 0.599199790 0.825629240 0.464843350 0.602008640 0.780717030 0.567184170 0.567884530 0.751059920 0.479080250 0.651272160 0.751346820 0.301080660 0.695506110 0.801165780 0.509864540 0.652259160 0.416591750 0.346197390 0.679929880 0.401250930 0.497736780 0.534050900 0.288227230 0.405315700 0.567648780 0.363063810 0.292890400 0.533491750 0.415471750 0.573796020 0.553541920 0.296646130 0.579181060 0.612503300 0.433474670 0.669351770 0.632961130 0.355793760 0.667592840 0.635452630 0.268581090 0.290871520 0.620365290 0.219716480 0.376345600 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) 0.21030965 0.52776592 0.31823745 0.26226184 0.39757151 0.26946161 0.13206443 0.45653369 0.21955615 0.65000560 0.63815609 0.49438740 0.55375779 0.58053921 0.49641242 0.59995423 0.77519706 0.49424138 0.26422509 0.49075444 0.27645702 0.16362446 0.53621820 0.23727830 0.35565806 0.53997838 0.35253683 0.44465385 0.47531416 0.35296336 0.37004217 0.42285153 0.47697736 0.61060538 0.57431574 0.44663433 0.64751723 0.72473124 0.44948191 0.64074897 0.42160897 0.44292349 0.57584792 0.32023653 0.37243971 0.57069123 0.36608298 0.56749666 0.27677516 0.52371632 0.17855341 0.30417983 0.51107748 0.34735439 0.18810623 0.56209358 0.14296183 0.12826953 0.59732871 0.26430695 0.60792932 0.58259479 0.33703663 0.63021567 0.49951207 0.47081984 0.64333641 0.71392691 0.33905610 0.69514791 0.76613947 0.46517368 0.39030928 0.47704656 0.39425424 0.34090558 0.46064729 0.56236839 0.46616101 0.55533242 0.35835922 0.59536902 0.36945990 0.46103240 0.60592161 0.38486959 0.65446036 0.61084258 0.25751742 0.33514457 0.19869077 0.49914496 0.37671405 0.21816588 0.57860506 0.34240525 0.25129394 0.54398839 0.14785679 0.25709741 0.37455802 0.33527318 0.29397476 0.37852749 0.24270815 0.23548495 0.38049646 0.22474889 0.10555696 0.46275269 0.16949529 0.11652253 0.43881032 0.28173756 0.15445590 0.41672409 0.19593822 0.16959478 0.58519657 0.09979522 0.09987753 0.58496540 0.29031986 0.37208390 0.55997256 0.26270162 0.35455996 0.59885878 0.41363347 0.46887979 0.42326610 0.40574901 0.44693775 0.45792203 0.25621846 0.33858917 0.37370701 0.43665604 0.40954211 0.38859794 0.51618330 0.30928569 0.47713688 0.55138246 0.35690277 0.49106695 0.60634235 0.48964727 0.56997194 0.31334485 0.47193037 0.57743143 0.41837639 0.64578980 0.63959687 0.56744495 0.68405409 0.61937983 0.48193785 0.62039381 0.62480409 0.31503706 0.55367331 0.57062153 0.56860032 0.53213026 0.54309137 0.46454066 0.53904939 0.63025361 0.48496745 0.59919979 0.82562924 0.46484335 0.60200864 0.78071703 0.56718417 0.56788453 0.75105992 0.47908025 0.65127216 0.75134682 0.30108066 0.69550611 0.80116578 0.50986454 0.65225916 0.41659175 0.34619739 0.67992988 0.40125093 0.49773678 0.53405090 0.28822723 0.40531570 0.56764878 0.36306381 0.29289040 0.53349175 0.41547175 0.57379602 0.55354192 0.29664613 0.57918106 0.61250330 0.43347467 0.66935177 0.63296113 0.35579376 0.66759284 0.63545263 0.26858109 0.29087152 0.62036529 0.21971648 0.37634560 position of ions in cartesian coordinates (Angst): 6.30928950 10.55531840 4.77356175 7.86785520 7.95143020 4.04192415 3.96193290 9.13067380 3.29334225 19.50016800 12.76312180 7.41581100 16.61273370 11.61078420 7.44618630 17.99862690 15.50394120 7.41362070 7.92675270 9.81508880 4.14685530 4.90873380 10.72436400 3.55917450 10.66974180 10.79956760 5.28805245 13.33961550 9.50628320 5.29445040 11.10126510 8.45703060 7.15466040 18.31816140 11.48631480 6.69951495 19.42551690 14.49462480 6.74222865 19.22246910 8.43217940 6.64385235 17.27543760 6.40473060 5.58659565 17.12073690 7.32165960 8.51244990 8.30325480 10.47432640 2.67830115 9.12539490 10.22154960 5.21031585 5.64318690 11.24187160 2.14442745 3.84808590 11.94657420 3.96460425 18.23787960 11.65189580 5.05554945 18.90647010 9.99024140 7.06229760 19.30009230 14.27853820 5.08584150 20.85443730 15.32278940 6.97760520 11.70927840 9.54093120 5.91381360 10.22716740 9.21294580 8.43552585 13.98483030 11.10664840 5.37538830 17.86107060 7.38919800 6.91548600 18.17764830 7.69739180 9.81690540 18.32527740 5.15034840 5.02716855 5.96072310 9.98289920 5.65071075 6.54497640 11.57210120 5.13607875 7.53881820 10.87976780 2.21785185 7.71292230 7.49116040 5.02909770 8.81924280 7.57054980 3.64062225 7.06454850 7.60992920 3.37123335 3.16670880 9.25505380 2.54242935 3.49567590 8.77620640 4.22606340 4.63367700 8.33448180 2.93907330 5.08784340 11.70393140 1.49692830 2.99632590 11.69930800 4.35479790 11.16251700 11.19945120 3.94052430 10.63679880 11.97717560 6.20450205 14.06639370 8.46532200 6.08623515 13.40813250 9.15844060 3.84327690 10.15767510 7.47414020 6.54984060 12.28626330 7.77195880 7.74274950 9.27857070 9.54273760 8.27073690 10.70708310 9.82133900 9.09513525 14.68941810 11.39943880 4.70017275 14.15791110 11.54862860 6.27564585 19.37369400 12.79193740 8.51167425 20.52162270 12.38759660 7.22906775 18.61181430 12.49608180 4.72555590 16.61019930 11.41243060 8.52900480 15.96390780 10.86182740 6.96810990 16.17148170 12.60507220 7.27451175 17.97599370 16.51258480 6.97265025 18.06025920 15.61434060 8.50776255 17.03653590 15.02119840 7.18620375 19.53816480 15.02693640 4.51620990 20.86518330 16.02331560 7.64796810 19.56777480 8.33183500 5.19296085 20.39789640 8.02501860 7.46605170 16.02152700 5.76454460 6.07973550 17.02946340 7.26127620 4.39335600 16.00475250 8.30943500 8.60694030 16.60625760 5.93292260 8.68771590 18.37509900 8.66949340 10.04027655 18.98883390 7.11587520 10.01389260 19.06357890 5.37162180 4.36307280 18.61095870 4.39432960 5.64518400 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1428 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449556E+04 (-0.4420118E+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 = 14404.28321637 -Hartree energ DENC = -19922.07820730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94688757 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01022203 eigenvalues EBANDS = -1102.45558096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.55648990 eV energy without entropy = 1449.54626787 energy(sigma->0) = 1449.55308256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224255E+04 (-0.1149555E+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 = 14404.28321637 -Hartree energ DENC = -19922.07820730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94688757 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05515054 eigenvalues EBANDS = -2326.75517526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.30182411 eV energy without entropy = 225.24667357 energy(sigma->0) = 225.28344059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5876890E+03 (-0.5843737E+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 = 14404.28321637 -Hartree energ DENC = -19922.07820730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94688757 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02173791 eigenvalues EBANDS = -2914.41074243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.38715569 eV energy without entropy = -362.40889360 energy(sigma->0) = -362.39440166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7092072E+02 (-0.7065987E+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 = 14404.28321637 -Hartree energ DENC = -19922.07820730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94688757 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03922515 eigenvalues EBANDS = -2985.34894663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30787265 eV energy without entropy = -433.34709781 energy(sigma->0) = -433.32094770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587270E+01 (-0.1584834E+01) number of electron 184.0000086 magnetization augmentation part 8.2843805 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -19922.07820730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94688757 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03948875 eigenvalues EBANDS = -2986.93647999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89514240 eV energy without entropy = -434.93463116 energy(sigma->0) = -434.90830532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587425E+02 (-0.1475980E+02) number of electron 184.0000070 magnetization augmentation part 6.3917342 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20350.43362997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22587423 PAW double counting = 10124.26035070 -9978.76805628 entropy T*S EENTRO = 0.04976336 eigenvalues EBANDS = -2532.88012070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02089669 eV energy without entropy = -389.07066005 energy(sigma->0) = -389.03748448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448689E+01 (-0.1351689E+01) number of electron 184.0000068 magnetization augmentation part 6.0995902 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2869 1.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20493.40167505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.42222269 PAW double counting = 15022.51524512 -14877.74556854 entropy T*S EENTRO = 0.02965060 eigenvalues EBANDS = -2393.91700486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57220808 eV energy without entropy = -385.60185867 energy(sigma->0) = -385.58209161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459195E+01 (-0.2268657E+00) number of electron 184.0000069 magnetization augmentation part 6.1955247 magnetization Broyden mixing: rms(total) = 0.43567E+00 rms(broyden)= 0.43560E+00 rms(prec ) = 0.45500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 2.2676 1.0732 1.0732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20566.68482753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38775005 PAW double counting = 17235.49379759 -17090.93394474 entropy T*S EENTRO = 0.03667809 eigenvalues EBANDS = -2322.93738851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11301308 eV energy without entropy = -384.14969116 energy(sigma->0) = -384.12523911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5405655E+00 (-0.1662736E+00) number of electron 184.0000068 magnetization augmentation part 6.1687032 magnetization Broyden mixing: rms(total) = 0.13112E+00 rms(broyden)= 0.13098E+00 rms(prec ) = 0.14942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 2.2896 1.1041 0.9352 0.9352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20649.11460839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55470933 PAW double counting = 18922.91237652 -18778.65893200 entropy T*S EENTRO = 0.01900302 eigenvalues EBANDS = -2243.80991806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57244760 eV energy without entropy = -383.59145063 energy(sigma->0) = -383.57878194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7981801E-01 (-0.1757381E-01) number of electron 184.0000068 magnetization augmentation part 6.1596640 magnetization Broyden mixing: rms(total) = 0.91870E-01 rms(broyden)= 0.91807E-01 rms(prec ) = 0.10843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 2.2942 1.1684 0.9824 0.9484 0.9484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20666.50626136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01029311 PAW double counting = 18990.87613804 -18846.59470489 entropy T*S EENTRO = 0.03667209 eigenvalues EBANDS = -2226.83968855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49262959 eV energy without entropy = -383.52930168 energy(sigma->0) = -383.50485362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3374980E-01 (-0.9176371E-02) number of electron 184.0000068 magnetization augmentation part 6.1568816 magnetization Broyden mixing: rms(total) = 0.64290E-01 rms(broyden)= 0.64195E-01 rms(prec ) = 0.80202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 2.1414 1.6874 1.0619 1.0619 0.7670 0.7670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20679.89977892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27498904 PAW double counting = 19010.41699186 -18866.09305399 entropy T*S EENTRO = 0.04533096 eigenvalues EBANDS = -2213.72828072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45887979 eV energy without entropy = -383.50421076 energy(sigma->0) = -383.47399012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1556275E-01 (-0.4336275E-02) number of electron 184.0000069 magnetization augmentation part 6.1558779 magnetization Broyden mixing: rms(total) = 0.66135E-01 rms(broyden)= 0.65970E-01 rms(prec ) = 0.79870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 2.1518 1.7912 1.0297 1.0297 0.9258 0.9258 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20695.57300967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52770979 PAW double counting = 18988.10128689 -18843.72519601 entropy T*S EENTRO = 0.04788182 eigenvalues EBANDS = -2198.34691182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44331704 eV energy without entropy = -383.49119886 energy(sigma->0) = -383.45927765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1435090E-01 (-0.1357441E-02) number of electron 184.0000068 magnetization augmentation part 6.1523299 magnetization Broyden mixing: rms(total) = 0.37156E-01 rms(broyden)= 0.37061E-01 rms(prec ) = 0.50350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 2.3278 2.3278 1.1366 1.1366 0.9400 0.7782 0.7782 0.3925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20703.61289361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68363701 PAW double counting = 18994.10357106 -18849.71586140 entropy T*S EENTRO = 0.04832008 eigenvalues EBANDS = -2190.46066124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42896614 eV energy without entropy = -383.47728622 energy(sigma->0) = -383.44507283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4934133E-02 (-0.1359015E-02) number of electron 184.0000068 magnetization augmentation part 6.1524774 magnetization Broyden mixing: rms(total) = 0.61726E-01 rms(broyden)= 0.61528E-01 rms(prec ) = 0.70392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 2.5559 2.5559 0.9842 0.9842 1.0868 1.0868 0.8654 0.3895 0.3895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20721.12395129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94223446 PAW double counting = 18973.35875573 -18828.93022984 entropy T*S EENTRO = 0.05314362 eigenvalues EBANDS = -2173.24890667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42403201 eV energy without entropy = -383.47717563 energy(sigma->0) = -383.44174655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4246144E-02 (-0.2763559E-02) number of electron 184.0000068 magnetization augmentation part 6.1494930 magnetization Broyden mixing: rms(total) = 0.22210E-01 rms(broyden)= 0.21896E-01 rms(prec ) = 0.29583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2301 3.0798 2.5766 0.9860 0.9860 1.1151 1.1151 0.9614 0.7376 0.3879 0.3556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20729.43771047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05415858 PAW double counting = 18959.44726574 -18815.00548159 entropy T*S EENTRO = 0.05029796 eigenvalues EBANDS = -2165.05323805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41978586 eV energy without entropy = -383.47008382 energy(sigma->0) = -383.43655185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4687695E-02 (-0.4618982E-03) number of electron 184.0000068 magnetization augmentation part 6.1491616 magnetization Broyden mixing: rms(total) = 0.15194E-01 rms(broyden)= 0.15172E-01 rms(prec ) = 0.20742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2429 3.2210 2.5578 1.2343 1.2343 0.9334 0.9334 1.0277 1.0277 0.7511 0.4029 0.3485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20738.95963974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16210748 PAW double counting = 18943.63893040 -18799.18397349 entropy T*S EENTRO = 0.04998287 eigenvalues EBANDS = -2155.65680305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42447356 eV energy without entropy = -383.47445643 energy(sigma->0) = -383.44113452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8743802E-02 (-0.4874984E-03) number of electron 184.0000068 magnetization augmentation part 6.1483367 magnetization Broyden mixing: rms(total) = 0.15170E-01 rms(broyden)= 0.15127E-01 rms(prec ) = 0.19383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 3.8774 2.4498 1.5267 1.2735 0.9643 0.9643 1.0232 1.0232 0.7429 0.7429 0.4157 0.3406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20744.59678066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20402188 PAW double counting = 18937.38004199 -18792.92392070 entropy T*S EENTRO = 0.05046884 eigenvalues EBANDS = -2150.07197068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43321736 eV energy without entropy = -383.48368620 energy(sigma->0) = -383.45004031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8536080E-02 (-0.2517265E-03) number of electron 184.0000068 magnetization augmentation part 6.1483263 magnetization Broyden mixing: rms(total) = 0.67624E-02 rms(broyden)= 0.67257E-02 rms(prec ) = 0.96199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 4.3005 2.5473 1.9533 0.9641 0.9641 1.1792 1.0201 1.0201 1.0081 0.7671 0.7671 0.4164 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20751.75418874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25541345 PAW double counting = 18930.16573827 -18785.70594083 entropy T*S EENTRO = 0.04999795 eigenvalues EBANDS = -2142.97769551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44175344 eV energy without entropy = -383.49175139 energy(sigma->0) = -383.45841942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9400998E-02 (-0.1600786E-03) number of electron 184.0000068 magnetization augmentation part 6.1482997 magnetization Broyden mixing: rms(total) = 0.50721E-02 rms(broyden)= 0.50613E-02 rms(prec ) = 0.68469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 5.4811 2.6399 2.3090 1.3469 1.2427 1.2427 0.9842 0.9842 0.9673 0.7546 0.7546 0.7206 0.4169 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20756.09352860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26645000 PAW double counting = 18924.97522463 -18780.51413971 entropy T*S EENTRO = 0.04991769 eigenvalues EBANDS = -2138.66000042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45115444 eV energy without entropy = -383.50107213 energy(sigma->0) = -383.46779367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8015412E-02 (-0.1247422E-03) number of electron 184.0000068 magnetization augmentation part 6.1482487 magnetization Broyden mixing: rms(total) = 0.73470E-02 rms(broyden)= 0.73282E-02 rms(prec ) = 0.84879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 6.0500 2.7058 2.3173 1.3583 1.3583 0.9704 0.9704 1.1561 0.6882 0.6882 0.8482 0.8482 0.6883 0.4182 0.3399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20759.21070650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27266986 PAW double counting = 18926.50991815 -18782.04759443 entropy T*S EENTRO = 0.05053851 eigenvalues EBANDS = -2135.55891740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45916985 eV energy without entropy = -383.50970836 energy(sigma->0) = -383.47601602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2018987E-02 (-0.6581165E-04) number of electron 184.0000068 magnetization augmentation part 6.1480214 magnetization Broyden mixing: rms(total) = 0.36135E-02 rms(broyden)= 0.35850E-02 rms(prec ) = 0.43763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 6.2419 2.9593 2.4379 1.4440 1.4440 1.1549 0.9755 0.9755 0.9499 0.9499 0.7719 0.7719 0.7580 0.3397 0.4251 0.4385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20760.09186784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27590375 PAW double counting = 18926.44062506 -18781.97776804 entropy T*S EENTRO = 0.05000704 eigenvalues EBANDS = -2134.68301077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46118884 eV energy without entropy = -383.51119588 energy(sigma->0) = -383.47785785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4205483E-02 (-0.2339524E-04) number of electron 184.0000068 magnetization augmentation part 6.1478959 magnetization Broyden mixing: rms(total) = 0.24758E-02 rms(broyden)= 0.24745E-02 rms(prec ) = 0.29809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 6.8201 3.1999 2.4071 1.5448 1.5448 1.3349 0.9838 0.9838 1.0641 1.0641 0.7800 0.7800 0.7112 0.7112 0.3397 0.4201 0.4901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20760.61889945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27167997 PAW double counting = 18931.67538102 -18787.21330207 entropy T*S EENTRO = 0.05010702 eigenvalues EBANDS = -2134.15528279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46539432 eV energy without entropy = -383.51550134 energy(sigma->0) = -383.48209666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2650863E-02 (-0.1655949E-04) number of electron 184.0000068 magnetization augmentation part 6.1479588 magnetization Broyden mixing: rms(total) = 0.22885E-02 rms(broyden)= 0.22795E-02 rms(prec ) = 0.26803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 7.1099 3.3866 2.1968 2.1968 1.3440 1.3440 1.1006 1.1006 0.9635 0.9635 0.8275 0.8275 0.7541 0.7541 0.7362 0.3398 0.4198 0.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.00882525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26692806 PAW double counting = 18933.49854027 -18789.03588708 entropy T*S EENTRO = 0.05021165 eigenvalues EBANDS = -2133.76393480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46804518 eV energy without entropy = -383.51825684 energy(sigma->0) = -383.48478240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1826840E-02 (-0.7028423E-05) number of electron 184.0000068 magnetization augmentation part 6.1478969 magnetization Broyden mixing: rms(total) = 0.94005E-03 rms(broyden)= 0.93742E-03 rms(prec ) = 0.12026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 7.6035 3.9623 2.4238 2.4238 1.3265 1.3265 1.1159 1.1159 0.9732 0.9732 1.0717 1.0717 0.7830 0.7830 0.7058 0.7058 0.3398 0.4198 0.5090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.15258984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26296717 PAW double counting = 18934.23880087 -18789.77586083 entropy T*S EENTRO = 0.05014571 eigenvalues EBANDS = -2133.61825708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46987203 eV energy without entropy = -383.52001774 energy(sigma->0) = -383.48658726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1275905E-02 (-0.7008353E-05) number of electron 184.0000068 magnetization augmentation part 6.1478091 magnetization Broyden mixing: rms(total) = 0.10934E-02 rms(broyden)= 0.10905E-02 rms(prec ) = 0.12481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5675 7.8397 4.3500 2.4847 2.4847 1.4480 1.4480 1.0566 1.0566 0.9541 0.9541 1.0593 0.9231 0.9231 0.7933 0.7933 0.7577 0.7577 0.3398 0.4198 0.5057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.28370701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26065724 PAW double counting = 18934.44750393 -18789.98463053 entropy T*S EENTRO = 0.05012458 eigenvalues EBANDS = -2133.48601811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47114793 eV energy without entropy = -383.52127251 energy(sigma->0) = -383.48785612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4344475E-03 (-0.1033470E-05) number of electron 184.0000068 magnetization augmentation part 6.1478156 magnetization Broyden mixing: rms(total) = 0.44587E-03 rms(broyden)= 0.44417E-03 rms(prec ) = 0.56117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6288 8.2459 4.7150 2.6307 2.6307 1.6023 1.6023 1.1724 1.1724 1.1198 1.0896 1.0896 0.9831 0.9831 0.7945 0.7945 0.8241 0.7449 0.7449 0.3398 0.4198 0.5050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.31348396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25952352 PAW double counting = 18934.32146116 -18789.85864435 entropy T*S EENTRO = 0.05015279 eigenvalues EBANDS = -2133.45551351 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47158238 eV energy without entropy = -383.52173517 energy(sigma->0) = -383.48829998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3929360E-03 (-0.2078167E-05) number of electron 184.0000068 magnetization augmentation part 6.1478768 magnetization Broyden mixing: rms(total) = 0.45341E-03 rms(broyden)= 0.45211E-03 rms(prec ) = 0.51218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6296 8.2460 5.1588 2.6753 2.5644 1.7486 1.7486 1.4412 1.0711 1.0711 0.9745 0.9745 1.0459 1.0459 0.8693 0.8693 0.7993 0.7993 0.7413 0.7413 0.3398 0.4198 0.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.36670225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25917080 PAW double counting = 18933.61605951 -18789.15314355 entropy T*S EENTRO = 0.05013466 eigenvalues EBANDS = -2133.40241645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47197531 eV energy without entropy = -383.52210998 energy(sigma->0) = -383.48868687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1361180E-03 (-0.2887887E-06) number of electron 184.0000068 magnetization augmentation part 6.1478579 magnetization Broyden mixing: rms(total) = 0.31093E-03 rms(broyden)= 0.31083E-03 rms(prec ) = 0.35648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6697 8.4867 5.4836 3.0336 2.6139 1.9607 1.1591 1.1591 1.4603 1.4603 1.4235 0.9829 0.9829 1.0341 1.0341 0.7989 0.7989 0.8786 0.8786 0.7540 0.7540 0.3398 0.4198 0.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.38204790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25956764 PAW double counting = 18933.54539891 -18789.08268713 entropy T*S EENTRO = 0.05014610 eigenvalues EBANDS = -2133.38741102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47211143 eV energy without entropy = -383.52225753 energy(sigma->0) = -383.48882680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1018507E-03 (-0.5607779E-06) number of electron 184.0000068 magnetization augmentation part 6.1478258 magnetization Broyden mixing: rms(total) = 0.22729E-03 rms(broyden)= 0.22662E-03 rms(prec ) = 0.25269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6612 8.4921 5.8403 3.2472 2.5326 2.1933 1.4487 1.4487 1.1197 1.1197 1.0576 1.0576 0.9617 0.9617 1.1141 1.0193 0.9567 0.9567 0.7936 0.7936 0.7451 0.7451 0.3398 0.4198 0.5047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.40082099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25960675 PAW double counting = 18933.17193786 -18788.70925745 entropy T*S EENTRO = 0.05014370 eigenvalues EBANDS = -2133.36874512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47221328 eV energy without entropy = -383.52235698 energy(sigma->0) = -383.48892785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3099597E-04 (-0.1268155E-06) number of electron 184.0000068 magnetization augmentation part 6.1478239 magnetization Broyden mixing: rms(total) = 0.22694E-03 rms(broyden)= 0.22688E-03 rms(prec ) = 0.24791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6705 8.6218 5.9597 3.4437 2.5228 2.3972 1.4970 1.4970 1.0812 1.0812 1.1810 1.1810 0.9844 0.9844 1.1453 1.0535 1.0535 0.7980 0.7980 0.8568 0.8568 0.7515 0.7515 0.3398 0.4198 0.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.40509295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25958566 PAW double counting = 18933.21267387 -18788.74996646 entropy T*S EENTRO = 0.05014211 eigenvalues EBANDS = -2133.36450848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47224428 eV energy without entropy = -383.52238639 energy(sigma->0) = -383.48895832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2440796E-04 (-0.8217217E-07) number of electron 184.0000068 magnetization augmentation part 6.1478312 magnetization Broyden mixing: rms(total) = 0.10565E-03 rms(broyden)= 0.10553E-03 rms(prec ) = 0.12092E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7257 8.7613 6.3280 3.9229 2.4723 2.4723 1.8703 1.6564 1.6564 1.1371 1.1371 1.1216 1.1216 0.9806 0.9806 1.0649 1.0649 0.7969 0.7969 0.9236 0.9236 0.9106 0.7515 0.7515 0.3398 0.4198 0.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.40992324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25955438 PAW double counting = 18933.24541115 -18788.78268197 entropy T*S EENTRO = 0.05014244 eigenvalues EBANDS = -2133.35969341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47226869 eV energy without entropy = -383.52241112 energy(sigma->0) = -383.48898283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2639679E-04 (-0.1525371E-06) number of electron 184.0000068 magnetization augmentation part 6.1478511 magnetization Broyden mixing: rms(total) = 0.16109E-03 rms(broyden)= 0.16069E-03 rms(prec ) = 0.17176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7396 8.8081 6.6448 4.2540 2.7431 2.5913 2.0234 1.1401 1.1401 1.4565 1.4565 1.1717 1.1717 1.2246 0.9817 0.9817 1.0310 1.0310 1.0558 0.7982 0.7982 0.8468 0.8468 0.7539 0.7539 0.3398 0.4198 0.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.41421378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25941271 PAW double counting = 18933.34441277 -18788.88162743 entropy T*S EENTRO = 0.05013891 eigenvalues EBANDS = -2133.35534023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47229508 eV energy without entropy = -383.52243399 energy(sigma->0) = -383.48900805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6695729E-05 (-0.3995160E-07) number of electron 184.0000068 magnetization augmentation part 6.1478511 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.28321637 -Hartree energ DENC = -20761.41810325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25949276 PAW double counting = 18933.38531319 -18788.92254699 entropy T*S EENTRO = 0.05013775 eigenvalues EBANDS = -2133.35151721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47230178 eV energy without entropy = -383.52243953 energy(sigma->0) = -383.48901436 -------------------------------------------------------------------------------------------------------- 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 -57.5819 2 -57.4182 3 -57.9642 4 -57.6529 5 -57.5670 6 -58.0309 7 -93.0619 8 -93.5189 9 -93.0465 10 -92.7875 11 -92.7655 12 -93.1855 13 -93.5823 14 -93.1370 15 -92.8204 16 -92.7870 17 -79.3643 18 -79.7111 19 -80.4266 20 -80.2395 21 -79.5409 22 -79.8189 23 -80.5140 24 -80.2912 25 -71.9754 26 -72.2178 27 -72.2376 28 -71.9349 29 -72.1497 30 -72.3266 31 -41.6974 32 -41.6031 33 -43.4090 34 -41.2158 35 -41.1722 36 -41.2743 37 -41.7621 38 -41.7988 39 -41.7328 40 -44.7512 41 -44.6856 42 -39.7469 43 -39.7217 44 -39.7206 45 -39.7550 46 -39.7142 47 -39.7980 48 -42.9118 49 -42.9313 50 -42.8912 51 -42.9576 52 -41.7767 53 -41.6895 54 -43.5725 55 -41.3890 56 -41.3443 57 -41.4975 58 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-5.8880 2.00001 89 -5.3885 2.05806 90 -5.3880 2.05766 91 -5.3404 1.98115 92 -5.3153 1.90313 93 -0.8343 -0.00000 94 -0.7611 -0.00000 95 -0.3739 -0.00000 96 -0.3132 -0.00000 97 -0.1973 -0.00000 98 -0.1087 -0.00000 99 -0.0454 -0.00000 100 -0.0157 -0.00000 101 0.1505 0.00000 102 0.2516 0.00000 103 0.2858 0.00000 104 0.3412 0.00000 105 0.3849 0.00000 106 0.4074 0.00000 107 0.5218 0.00000 108 0.5347 0.00000 109 0.5591 0.00000 110 0.6142 0.00000 111 0.6493 0.00000 112 0.6686 0.00000 113 0.6788 0.00000 114 0.7049 0.00000 115 0.7526 0.00000 116 0.7806 0.00000 117 0.8059 0.00000 118 0.8210 0.00000 119 0.8390 0.00000 120 0.8568 0.00000 121 0.9112 0.00000 122 0.9223 0.00000 123 0.9356 0.00000 124 1.0511 0.00000 125 1.0658 0.00000 126 1.0844 0.00000 127 1.0954 0.00000 128 1.1189 0.00000 129 1.1617 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.102 0.202 -0.037 0.015 0.031 -0.006 -3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.005 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4994.59320 3985.12121 5424.55599 644.46158 -456.79673 1349.44930 Hartree 6972.26801 6118.84923 7670.30593 545.77265 -384.30655 1299.94574 E(xc) -723.85206 -724.15464 -723.95138 0.27293 -0.29708 -0.06581 Local -13958.23916-12093.07329-15062.38713 -1182.61815 819.36931 -2651.36773 n-local -65.35696 -62.88910 -64.57346 -0.10305 -0.28224 -1.31093 augment 10.94842 10.19947 10.07200 -0.35170 1.46704 -0.05142 Kinetic 2746.33794 2742.22418 2722.17778 -7.12405 20.81605 3.81683 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5378791 -10.9601952 -11.0375197 0.3102099 -0.0301966 0.4159976 in kB -1.8759501 -1.9511307 -1.9648960 0.0552235 -0.0053756 0.0740558 external PRESSURE = -1.9306589 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.978E+02 -.310E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 -.451E-04 -.327E-04 0.226E-04 0.567E+02 0.183E+03 0.277E+02 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0.378E-04 -.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.166E+01 -.623E-04 -.282E-03 -.581E-04 -.761E+02 0.573E+02 -.449E+02 0.817E+02 -.614E+02 0.464E+02 -.567E+01 0.414E+01 -.148E+01 -.236E-03 0.168E-03 -.656E-04 -.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 0.184E-03 0.862E-04 -.123E-03 -.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 0.735E-04 -.134E-03 0.174E-03 ----------------------------------------------------------------------------------------------- 0.390E+02 -.584E+02 -.319E+02 -.220E-12 0.540E-12 -.377E-12 -.390E+02 0.584E+02 0.319E+02 0.522E-03 -.189E-02 0.243E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30929 10.55532 4.77356 0.004464 -0.001056 0.006317 7.86786 7.95143 4.04192 -0.006575 -0.002570 0.001972 3.96193 9.13067 3.29334 0.001174 0.004107 0.002066 19.50017 12.76312 7.41581 0.017838 -0.008799 -0.006739 16.61273 11.61078 7.44619 0.002486 -0.045116 0.060633 17.99863 15.50394 7.41362 0.001077 0.010071 -0.005792 7.92675 9.81509 4.14686 -0.013979 -0.014660 -0.013589 4.90873 10.72436 3.55917 -0.005830 0.018682 -0.007977 10.66974 10.79957 5.28805 -0.006037 0.036357 0.005363 13.33962 9.50628 5.29445 -0.042472 0.026620 -0.049756 11.10127 8.45703 7.15466 -0.011708 -0.015887 0.018596 18.31816 11.48631 6.69951 0.025469 -0.001061 0.069433 19.42552 14.49462 6.74223 0.047080 0.026532 0.017207 19.22247 8.43218 6.64385 -0.009348 -0.004409 0.021373 17.27544 6.40473 5.58660 -0.022869 -0.002340 0.018711 17.12074 7.32166 8.51245 0.015897 0.016171 0.023162 8.30325 10.47433 2.67830 0.005571 -0.011045 -0.008182 9.12539 10.22155 5.21032 -0.002363 0.006163 0.006144 5.64319 11.24187 2.14443 -0.004686 -0.005396 0.011633 3.84809 11.94657 3.96460 0.010923 -0.009358 -0.000148 18.23788 11.65190 5.05555 -0.020319 -0.001855 -0.012069 18.90647 9.99024 7.06230 0.012730 0.013929 -0.005929 19.30009 14.27854 5.08584 0.002035 -0.008226 -0.016894 20.85444 15.32279 6.97761 -0.019670 0.019231 0.013109 11.70928 9.54093 5.91381 0.049927 -0.005085 -0.029105 10.22717 9.21295 8.43553 -0.013831 0.000308 0.000486 13.98483 11.10665 5.37539 -0.020052 0.022267 -0.029127 17.86107 7.38920 6.91549 0.012220 0.005393 -0.019067 18.17765 7.69739 9.81691 -0.001163 -0.008876 -0.005986 18.32528 5.15035 5.02717 0.003069 0.007233 -0.012007 5.96072 9.98290 5.65071 0.001869 0.005333 -0.004212 6.54498 11.57210 5.13608 -0.001020 -0.004407 -0.005144 7.53882 10.87977 2.21785 -0.006206 -0.000391 -0.003682 7.71292 7.49116 5.02910 -0.004015 -0.005338 0.005744 8.81924 7.57055 3.64062 0.001574 -0.003605 -0.000962 7.06455 7.60993 3.37123 0.001073 0.001400 0.001304 3.16671 9.25505 2.54243 -0.002224 0.002107 -0.001705 3.49568 8.77621 4.22606 -0.002783 0.001346 0.002422 4.63368 8.33448 2.93907 0.000472 -0.008795 -0.001824 5.08784 11.70393 1.49693 -0.006607 0.004807 -0.003172 2.99633 11.69931 4.35480 -0.003261 -0.008377 0.003768 11.16252 11.19945 3.94052 -0.001965 -0.000653 0.000934 10.63680 11.97718 6.20450 -0.002755 -0.011425 -0.006614 14.06639 8.46532 6.08624 0.007290 -0.005531 0.003988 13.40813 9.15844 3.84328 -0.018678 -0.029074 0.004688 10.15768 7.47414 6.54984 -0.004520 -0.007572 0.000489 12.28626 7.77196 7.74275 -0.002202 0.002016 -0.002819 9.27857 9.54274 8.27074 0.005985 -0.006051 -0.000065 10.70708 9.82134 9.09514 -0.002896 0.002961 0.002173 14.68942 11.39944 4.70017 -0.022034 -0.026772 -0.011975 14.15791 11.54863 6.27565 -0.066446 0.007452 -0.032024 19.37369 12.79194 8.51167 0.007976 0.002917 -0.000012 20.52162 12.38760 7.22907 0.024699 0.016766 0.002067 18.61181 12.49608 4.72556 -0.002559 0.005318 -0.002883 16.61020 11.41243 8.52900 0.038919 0.030729 -0.013192 15.96391 10.86183 6.96811 0.039275 -0.003056 0.041183 16.17148 12.60507 7.27451 0.006296 0.000132 0.013184 17.97599 16.51258 6.97265 0.001408 -0.002208 0.000852 18.06026 15.61434 8.50776 0.003828 0.001398 -0.001574 17.03654 15.02120 7.18620 -0.010649 -0.000713 -0.001357 19.53816 15.02694 4.51621 0.003151 0.002632 -0.003947 20.86518 16.02332 7.64797 -0.001822 -0.017213 -0.017526 19.56777 8.33184 5.19296 0.003658 -0.000742 -0.007492 20.39790 8.02502 7.46605 0.003737 -0.003094 0.001640 16.02153 5.76454 6.07974 0.011685 0.008315 -0.005225 17.02946 7.26128 4.39336 0.001028 0.007743 -0.007944 16.00475 8.30944 8.60694 0.000066 -0.009024 0.003246 16.60626 5.93292 8.68772 0.000089 -0.010444 0.000258 18.37510 8.66949 10.04028 -0.001923 0.000095 -0.002733 18.98883 7.11588 10.01389 -0.007190 0.006152 -0.001455 19.06358 5.37162 4.36307 -0.002215 -0.003018 -0.002770 18.61096 4.39433 5.64518 -0.001170 -0.009444 0.000529 ----------------------------------------------------------------------------------- total drift: -0.007013 -0.009156 -0.000806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4723017788 eV energy without entropy= -383.5224395335 energy(sigma->0) = -383.48901436 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.905 10 0.679 0.984 0.238 1.901 11 0.679 0.982 0.235 1.897 12 0.666 0.962 0.337 1.964 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.212 27 0.965 2.234 0.014 3.213 28 0.975 2.195 0.006 3.175 29 0.961 2.240 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 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 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 699.077 User time (sec): 618.988 System time (sec): 80.089 Elapsed time (sec): 700.074 Maximum memory used (kb): 1305140. Average memory used (kb): N/A Minor page faults: 380167 Major page faults: 0 Voluntary context switches: 13388