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 01:11:40 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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.369 0.432 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.522 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.581 0.375 0.426- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.647 0.495 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.73 28 1.75 17 0.341 0.568 0.609- 33 0.98 7 1.65 18 0.285 0.486 0.526- 9 1.64 7 1.65 19 0.413 0.627 0.514- 40 0.97 8 1.68 20 0.412 0.634 0.330- 41 0.97 8 1.66 21 0.609 0.327 0.494- 54 0.98 12 1.65 22 0.603 0.451 0.431- 14 1.65 12 1.65 23 0.585 0.214 0.385- 61 0.97 13 1.68 24 0.599 0.216 0.211- 62 0.97 13 1.67 25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76 26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72 27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73 28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76 29 0.619 0.611 0.298- 70 1.01 69 1.02 16 1.73 30 0.691 0.624 0.634- 71 1.02 72 1.02 15 1.72 31 0.356 0.500 0.373- 1 1.10 32 0.332 0.578 0.401- 1 1.10 33 0.365 0.600 0.596- 17 0.98 34 0.366 0.391 0.521- 2 1.10 35 0.357 0.413 0.634- 2 1.10 36 0.405 0.443 0.577- 2 1.10 37 0.493 0.553 0.412- 3 1.10 38 0.459 0.495 0.351- 3 1.10 39 0.462 0.492 0.469- 3 1.10 40 0.439 0.656 0.524- 19 0.97 41 0.441 0.642 0.302- 20 0.97 42 0.227 0.537 0.634- 9 1.49 43 0.207 0.518 0.479- 9 1.49 44 0.164 0.336 0.688- 10 1.49 45 0.200 0.432 0.762- 10 1.49 46 0.274 0.321 0.549- 11 1.49 47 0.195 0.289 0.544- 11 1.49 48 0.256 0.379 0.382- 26 1.02 49 0.201 0.365 0.376- 26 1.02 50 0.129 0.504 0.696- 27 1.02 51 0.107 0.450 0.623- 27 1.02 52 0.566 0.374 0.263- 4 1.10 53 0.621 0.347 0.290- 4 1.10 54 0.608 0.279 0.477- 21 0.98 55 0.503 0.416 0.418- 5 1.10 56 0.520 0.406 0.530- 5 1.10 57 0.505 0.335 0.465- 5 1.10 58 0.499 0.189 0.263- 6 1.10 59 0.499 0.267 0.204- 6 1.10 60 0.488 0.265 0.320- 6 1.10 61 0.587 0.166 0.383- 23 0.97 62 0.586 0.212 0.153- 24 0.97 63 0.669 0.467 0.540- 14 1.49 64 0.679 0.495 0.383- 14 1.49 65 0.610 0.666 0.604- 15 1.49 66 0.622 0.551 0.659- 15 1.49 67 0.558 0.629 0.415- 16 1.50 68 0.624 0.699 0.426- 16 1.49 69 0.602 0.573 0.268- 29 1.02 70 0.650 0.615 0.274- 29 1.01 71 0.712 0.587 0.651- 30 1.02 72 0.708 0.663 0.606- 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) 0.356644380 0.540558170 0.422730640 0.369266410 0.431567360 0.569161560 0.460681730 0.525799440 0.412048030 0.585304380 0.342150120 0.309186620 0.521606980 0.383613930 0.463055790 0.508457780 0.242421390 0.267644310 0.337569710 0.507505350 0.533751370 0.411680220 0.583105640 0.418394930 0.232300000 0.491163810 0.556422920 0.176699370 0.408118020 0.679736150 0.228334110 0.342425350 0.523879910 0.580666070 0.375488640 0.426238770 0.569357820 0.253064070 0.291244610 0.646886810 0.495479460 0.459784850 0.637921630 0.604274160 0.597258060 0.607463710 0.630241460 0.407941480 0.340888560 0.567808810 0.608998350 0.284700200 0.485607950 0.525797150 0.413491760 0.627084710 0.513732450 0.412123980 0.633804020 0.330489440 0.609302630 0.326574140 0.494215430 0.603142510 0.450732070 0.431117690 0.584643430 0.214424880 0.385492910 0.599073780 0.216044740 0.211395040 0.212734770 0.412420840 0.587881010 0.229537100 0.354882850 0.410308030 0.129187070 0.456461510 0.672573510 0.631374750 0.576536210 0.486883450 0.618621290 0.610960460 0.297965480 0.690576810 0.624037250 0.633633770 0.356230150 0.500127810 0.372692950 0.331696230 0.577660700 0.400710340 0.364648320 0.599943040 0.595955790 0.365937720 0.390559940 0.520680280 0.356595110 0.413496540 0.633667640 0.404982180 0.442535380 0.577438130 0.492642520 0.552842360 0.411566280 0.459330670 0.494874840 0.351460770 0.461518020 0.491810880 0.469495490 0.438741680 0.656419440 0.523870810 0.440566410 0.642413650 0.302010160 0.226592600 0.536816540 0.634419360 0.206846630 0.517735350 0.478670010 0.163820210 0.336407040 0.687881700 0.199751890 0.432465970 0.761627270 0.274253150 0.320735890 0.548794950 0.195202090 0.289022500 0.544207090 0.255986700 0.378809770 0.382351170 0.201050550 0.365495650 0.376291580 0.129004290 0.504057410 0.696298860 0.106518130 0.450473790 0.622776380 0.565885920 0.373882880 0.263205800 0.620622880 0.347253780 0.289578160 0.607614830 0.279440290 0.476685590 0.502705920 0.416313850 0.418138500 0.520105190 0.405695370 0.530138030 0.504548500 0.334977190 0.465301310 0.499143480 0.189305220 0.263007830 0.499192730 0.266562960 0.204269890 0.488032670 0.265289850 0.320405590 0.587336520 0.166067210 0.383255740 0.585868640 0.212019630 0.152638130 0.668914900 0.466783580 0.540458700 0.678613610 0.495154060 0.383128670 0.610362010 0.666320420 0.603844430 0.621510940 0.551299290 0.658883040 0.557710800 0.629457580 0.415471870 0.624440410 0.699106700 0.425891770 0.602229050 0.572583140 0.268203070 0.650123260 0.614539870 0.273985100 0.712073870 0.586794350 0.651437310 0.707640820 0.663217800 0.606327090 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) 0.35664438 0.54055817 0.42273064 0.36926641 0.43156736 0.56916156 0.46068173 0.52579944 0.41204803 0.58530438 0.34215012 0.30918662 0.52160698 0.38361393 0.46305579 0.50845778 0.24242139 0.26764431 0.33756971 0.50750535 0.53375137 0.41168022 0.58310564 0.41839493 0.23230000 0.49116381 0.55642292 0.17669937 0.40811802 0.67973615 0.22833411 0.34242535 0.52387991 0.58066607 0.37548864 0.42623877 0.56935782 0.25306407 0.29124461 0.64688681 0.49547946 0.45978485 0.63792163 0.60427416 0.59725806 0.60746371 0.63024146 0.40794148 0.34088856 0.56780881 0.60899835 0.28470020 0.48560795 0.52579715 0.41349176 0.62708471 0.51373245 0.41212398 0.63380402 0.33048944 0.60930263 0.32657414 0.49421543 0.60314251 0.45073207 0.43111769 0.58464343 0.21442488 0.38549291 0.59907378 0.21604474 0.21139504 0.21273477 0.41242084 0.58788101 0.22953710 0.35488285 0.41030803 0.12918707 0.45646151 0.67257351 0.63137475 0.57653621 0.48688345 0.61862129 0.61096046 0.29796548 0.69057681 0.62403725 0.63363377 0.35623015 0.50012781 0.37269295 0.33169623 0.57766070 0.40071034 0.36464832 0.59994304 0.59595579 0.36593772 0.39055994 0.52068028 0.35659511 0.41349654 0.63366764 0.40498218 0.44253538 0.57743813 0.49264252 0.55284236 0.41156628 0.45933067 0.49487484 0.35146077 0.46151802 0.49181088 0.46949549 0.43874168 0.65641944 0.52387081 0.44056641 0.64241365 0.30201016 0.22659260 0.53681654 0.63441936 0.20684663 0.51773535 0.47867001 0.16382021 0.33640704 0.68788170 0.19975189 0.43246597 0.76162727 0.27425315 0.32073589 0.54879495 0.19520209 0.28902250 0.54420709 0.25598670 0.37880977 0.38235117 0.20105055 0.36549565 0.37629158 0.12900429 0.50405741 0.69629886 0.10651813 0.45047379 0.62277638 0.56588592 0.37388288 0.26320580 0.62062288 0.34725378 0.28957816 0.60761483 0.27944029 0.47668559 0.50270592 0.41631385 0.41813850 0.52010519 0.40569537 0.53013803 0.50454850 0.33497719 0.46530131 0.49914348 0.18930522 0.26300783 0.49919273 0.26656296 0.20426989 0.48803267 0.26528985 0.32040559 0.58733652 0.16606721 0.38325574 0.58586864 0.21201963 0.15263813 0.66891490 0.46678358 0.54045870 0.67861361 0.49515406 0.38312867 0.61036201 0.66632042 0.60384443 0.62151094 0.55129929 0.65888304 0.55771080 0.62945758 0.41547187 0.62444041 0.69910670 0.42589177 0.60222905 0.57258314 0.26820307 0.65012326 0.61453987 0.27398510 0.71207387 0.58679435 0.65143731 0.70764082 0.66321780 0.60632709 position of ions in cartesian coordinates (Angst): 10.69933140 10.81116340 6.34095960 11.07799230 8.63134720 8.53742340 13.82045190 10.51598880 6.18072045 17.55913140 6.84300240 4.63779930 15.64820940 7.67227860 6.94583685 15.25373340 4.84842780 4.01466465 10.12709130 10.15010700 8.00627055 12.35040660 11.66211280 6.27592395 6.96900000 9.82327620 8.34634380 5.30098110 8.16236040 10.19604225 6.85002330 6.84850700 7.85819865 17.41998210 7.50977280 6.39358155 17.08073460 5.06128140 4.36866915 19.40660430 9.90958920 6.89677275 19.13764890 12.08548320 8.95887090 18.22391130 12.60482920 6.11912220 10.22665680 11.35617620 9.13497525 8.54100600 9.71215900 7.88695725 12.40475280 12.54169420 7.70598675 12.36371940 12.67608040 4.95734160 18.27907890 6.53148280 7.41323145 18.09427530 9.01464140 6.46676535 17.53930290 4.28849760 5.78239365 17.97221340 4.32089480 3.17092560 6.38204310 8.24841680 8.81821515 6.88611300 7.09765700 6.15462045 3.87561210 9.12923020 10.08860265 18.94124250 11.53072420 7.30325175 18.55863870 12.21920920 4.46948220 20.71730430 12.48074500 9.50450655 10.68690450 10.00255620 5.59039425 9.95088690 11.55321400 6.01065510 10.93944960 11.99886080 8.93933685 10.97813160 7.81119880 7.81020420 10.69785330 8.26993080 9.50501460 12.14946540 8.85070760 8.66157195 14.77927560 11.05684720 6.17349420 13.77992010 9.89749680 5.27191155 13.84554060 9.83621760 7.04243235 13.16225040 13.12838880 7.85806215 13.21699230 12.84827300 4.53015240 6.79777800 10.73633080 9.51629040 6.20539890 10.35470700 7.18005015 4.91460630 6.72814080 10.31822550 5.99255670 8.64931940 11.42440905 8.22759450 6.41471780 8.23192425 5.85606270 5.78045000 8.16310635 7.67960100 7.57619540 5.73526755 6.03151650 7.30991300 5.64437370 3.87012870 10.08114820 10.44448290 3.19554390 9.00947580 9.34164570 16.97657760 7.47765760 3.94808700 18.61868640 6.94507560 4.34367240 18.22844490 5.58880580 7.15028385 15.08117760 8.32627700 6.27207750 15.60315570 8.11390740 7.95207045 15.13645500 6.69954380 6.97951965 14.97430440 3.78610440 3.94511745 14.97578190 5.33125920 3.06404835 14.64098010 5.30579700 4.80608385 17.62009560 3.32134420 5.74883610 17.57605920 4.24039260 2.28957195 20.06744700 9.33567160 8.10688050 20.35840830 9.90308120 5.74693005 18.31086030 13.32640840 9.05766645 18.64532820 11.02598580 9.88324560 16.73132400 12.58915160 6.23207805 18.73321230 13.98213400 6.38837655 18.06687150 11.45166280 4.02304605 19.50369780 12.29079740 4.10977650 21.36221610 11.73588700 9.77155965 21.22922460 13.26435600 9.09490635 -------------------------------------------------------------------------------------------------------- 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 1508458. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2384 Maximum index for augmentation-charges 4246 (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) : 0.1619793E+04 (-0.4228500E+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 = 15067.77117132 -Hartree energ DENC = -20585.02543438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86931826 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00945365 eigenvalues EBANDS = -932.68174519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1619.79271584 eV energy without entropy = 1619.78326219 energy(sigma->0) = 1619.78956463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1319626E+04 (-0.1241639E+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 = 15067.77117132 -Hartree energ DENC = -20585.02543438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86931826 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04007147 eigenvalues EBANDS = -2252.33805498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 300.16702387 eV energy without entropy = 300.12695240 energy(sigma->0) = 300.15366671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6585707E+03 (-0.6550417E+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 = 15067.77117132 -Hartree energ DENC = -20585.02543438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86931826 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01626134 eigenvalues EBANDS = -2910.88492708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.40365836 eV energy without entropy = -358.41991970 energy(sigma->0) = -358.40907880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7497503E+02 (-0.7469809E+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 = 15067.77117132 -Hartree energ DENC = -20585.02543438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86931826 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03047505 eigenvalues EBANDS = -2985.87417346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.37869102 eV energy without entropy = -433.40916608 energy(sigma->0) = -433.38884937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1664459E+01 (-0.1661763E+01) number of electron 183.9999950 magnetization augmentation part 8.2915747 magnetization Broyden mixing: rms(total) = 0.42659E+01 rms(broyden)= 0.42634E+01 rms(prec ) = 0.44259E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -20585.02543438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86931826 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03068050 eigenvalues EBANDS = -2987.53883800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04315012 eV energy without entropy = -435.07383062 energy(sigma->0) = -435.05337695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.4603244E+02 (-0.1496909E+02) number of electron 183.9999953 magnetization augmentation part 6.3985751 magnetization Broyden mixing: rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01 rms(prec ) = 0.21230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21011.34792212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.19221578 PAW double counting = 10132.32632574 -9986.84298344 entropy T*S EENTRO = 0.04397407 eigenvalues EBANDS = -2535.39519339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01070645 eV energy without entropy = -389.05468052 energy(sigma->0) = -389.02536447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3494567E+01 (-0.1278845E+01) number of electron 183.9999953 magnetization augmentation part 6.1021851 magnetization Broyden mixing: rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01 rms(prec ) = 0.10669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 1.2881 1.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21152.18129113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.42925276 PAW double counting = 15056.68504383 -14911.92562018 entropy T*S EENTRO = 0.04610927 eigenvalues EBANDS = -2398.58251062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.51613916 eV energy without entropy = -385.56224843 energy(sigma->0) = -385.53150892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1421251E+01 (-0.2739249E+00) number of electron 183.9999953 magnetization augmentation part 6.1987811 magnetization Broyden mixing: rms(total) = 0.43270E+00 rms(broyden)= 0.43262E+00 rms(prec ) = 0.45116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 2.2547 1.0715 1.0715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21222.04194869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37743181 PAW double counting = 17275.29919002 -17130.74961456 entropy T*S EENTRO = 0.02009990 eigenvalues EBANDS = -2331.01292392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09488854 eV energy without entropy = -384.11498843 energy(sigma->0) = -384.10158850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5780283E+00 (-0.6267125E-01) number of electron 183.9999952 magnetization augmentation part 6.1708002 magnetization Broyden mixing: rms(total) = 0.97850E-01 rms(broyden)= 0.97774E-01 rms(prec ) = 0.11739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 2.2854 1.0288 1.0288 1.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21301.71343875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.51958334 PAW double counting = 18943.08280457 -18798.83229600 entropy T*S EENTRO = 0.03552753 eigenvalues EBANDS = -2254.62191781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51686021 eV energy without entropy = -383.55238773 energy(sigma->0) = -383.52870272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5997206E-01 (-0.1624551E-01) number of electron 183.9999952 magnetization augmentation part 6.1566573 magnetization Broyden mixing: rms(total) = 0.73852E-01 rms(broyden)= 0.73805E-01 rms(prec ) = 0.88424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 2.2489 1.3287 0.8864 1.0279 1.0279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21324.55858624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17817178 PAW double counting = 19039.48182723 -18895.19017981 entropy T*S EENTRO = 0.04304798 eigenvalues EBANDS = -2232.42404600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45688815 eV energy without entropy = -383.49993613 energy(sigma->0) = -383.47123747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1524263E-01 (-0.4214042E-02) number of electron 183.9999952 magnetization augmentation part 6.1563434 magnetization Broyden mixing: rms(total) = 0.53954E-01 rms(broyden)= 0.53910E-01 rms(prec ) = 0.69112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 2.1043 2.1043 1.0882 1.0882 0.8563 0.8563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21335.09994224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35598070 PAW double counting = 19021.30479047 -18876.96066045 entropy T*S EENTRO = 0.04372236 eigenvalues EBANDS = -2222.09841329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44164552 eV energy without entropy = -383.48536788 energy(sigma->0) = -383.45621964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1396484E-01 (-0.1222590E-01) number of electron 183.9999952 magnetization augmentation part 6.1562789 magnetization Broyden mixing: rms(total) = 0.65306E-01 rms(broyden)= 0.65067E-01 rms(prec ) = 0.75838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 2.1787 2.1787 1.1637 1.1637 0.9528 0.9528 0.3838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21353.27154807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68188626 PAW double counting = 19003.29549043 -18858.88992372 entropy T*S EENTRO = 0.04400442 eigenvalues EBANDS = -2204.30046692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42768068 eV energy without entropy = -383.47168510 energy(sigma->0) = -383.44234882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.9845339E-02 (-0.6548840E-02) number of electron 183.9999952 magnetization augmentation part 6.1544687 magnetization Broyden mixing: rms(total) = 0.23160E-01 rms(broyden)= 0.22924E-01 rms(prec ) = 0.34521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 2.6487 2.6487 1.0792 1.0792 0.8701 0.8998 0.8998 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21362.32550871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86487414 PAW double counting = 19013.61422604 -18869.19562966 entropy T*S EENTRO = 0.04384412 eigenvalues EBANDS = -2195.43251817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41783534 eV energy without entropy = -383.46167946 energy(sigma->0) = -383.43245005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1648686E-02 (-0.1544230E-02) number of electron 183.9999952 magnetization augmentation part 6.1533682 magnetization Broyden mixing: rms(total) = 0.30723E-01 rms(broyden)= 0.30634E-01 rms(prec ) = 0.37570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 2.8337 2.5798 1.0448 1.0448 0.9711 0.9711 0.8006 0.4530 0.3122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21375.62597655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07096330 PAW double counting = 18990.66207743 -18846.21208948 entropy T*S EENTRO = 0.04450209 eigenvalues EBANDS = -2182.37183774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41948403 eV energy without entropy = -383.46398612 energy(sigma->0) = -383.43431806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1190942E-02 (-0.4785455E-03) number of electron 183.9999952 magnetization augmentation part 6.1514139 magnetization Broyden mixing: rms(total) = 0.17628E-01 rms(broyden)= 0.17580E-01 rms(prec ) = 0.24328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 3.0326 2.5324 1.0153 1.0153 1.1098 1.1098 0.9366 0.6878 0.3711 0.3711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21378.70448808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11273825 PAW double counting = 18987.42594427 -18842.97424816 entropy T*S EENTRO = 0.04327160 eigenvalues EBANDS = -2179.33676977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42067497 eV energy without entropy = -383.46394657 energy(sigma->0) = -383.43509884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.9240853E-02 (-0.3120173E-03) number of electron 183.9999952 magnetization augmentation part 6.1512126 magnetization Broyden mixing: rms(total) = 0.11478E-01 rms(broyden)= 0.11458E-01 rms(prec ) = 0.17177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 4.0500 2.5039 1.9395 1.2252 1.0182 1.0182 1.0594 0.8071 0.8071 0.3600 0.3600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21385.11501270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16878637 PAW double counting = 18975.46193174 -18831.00402734 entropy T*S EENTRO = 0.04315651 eigenvalues EBANDS = -2172.99762732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42991583 eV energy without entropy = -383.47307234 energy(sigma->0) = -383.44430133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1528949E-01 (-0.5338900E-03) number of electron 183.9999952 magnetization augmentation part 6.1505111 magnetization Broyden mixing: rms(total) = 0.76667E-02 rms(broyden)= 0.76555E-02 rms(prec ) = 0.10063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 4.5125 2.5347 2.2267 1.1775 1.0559 1.0559 0.9215 0.9215 0.9557 0.8490 0.3608 0.3608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21396.57910709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26482020 PAW double counting = 18956.38405632 -18811.92025393 entropy T*S EENTRO = 0.04235462 eigenvalues EBANDS = -2161.64995235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44520531 eV energy without entropy = -383.48755994 energy(sigma->0) = -383.45932352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8652596E-02 (-0.2436986E-03) number of electron 183.9999952 magnetization augmentation part 6.1500919 magnetization Broyden mixing: rms(total) = 0.74015E-02 rms(broyden)= 0.73951E-02 rms(prec ) = 0.87650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 4.6991 2.4252 2.3296 1.2040 1.2040 1.1640 1.0604 1.0604 0.7845 0.7845 0.6507 0.3601 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21399.90879599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27939932 PAW double counting = 18955.63544225 -18811.17380618 entropy T*S EENTRO = 0.04197345 eigenvalues EBANDS = -2158.34094768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45385791 eV energy without entropy = -383.49583137 energy(sigma->0) = -383.46784906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6290923E-02 (-0.3781882E-04) number of electron 183.9999952 magnetization augmentation part 6.1500243 magnetization Broyden mixing: rms(total) = 0.45525E-02 rms(broyden)= 0.45483E-02 rms(prec ) = 0.57407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 5.9928 2.9433 2.4957 1.5389 1.5389 1.1010 1.0706 1.0706 0.8681 0.8681 0.7981 0.7981 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21401.32484865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27947605 PAW double counting = 18960.25124403 -18815.78937307 entropy T*S EENTRO = 0.04164741 eigenvalues EBANDS = -2156.93117152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46014883 eV energy without entropy = -383.50179625 energy(sigma->0) = -383.47403131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8640358E-02 (-0.7247153E-04) number of electron 183.9999952 magnetization augmentation part 6.1501323 magnetization Broyden mixing: rms(total) = 0.26514E-02 rms(broyden)= 0.26462E-02 rms(prec ) = 0.32697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5787 6.8045 3.0438 2.3933 1.8623 1.2391 1.2391 1.0436 1.0436 0.9611 0.9611 0.8135 0.8135 0.7407 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.52935769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27595582 PAW double counting = 18964.67990745 -18820.21697538 entropy T*S EENTRO = 0.04116024 eigenvalues EBANDS = -2154.73235655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46878919 eV energy without entropy = -383.50994944 energy(sigma->0) = -383.48250927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2140974E-02 (-0.1209705E-04) number of electron 183.9999952 magnetization augmentation part 6.1502673 magnetization Broyden mixing: rms(total) = 0.22260E-02 rms(broyden)= 0.22251E-02 rms(prec ) = 0.27106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5480 6.8402 3.1343 2.3614 1.9185 1.2265 1.2265 1.1001 1.1001 0.9578 0.9578 0.8425 0.8425 0.7693 0.7693 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.78701323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27108706 PAW double counting = 18963.85348409 -18819.38911225 entropy T*S EENTRO = 0.04097694 eigenvalues EBANDS = -2154.47322967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47093017 eV energy without entropy = -383.51190710 energy(sigma->0) = -383.48458914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1861130E-02 (-0.6626808E-05) number of electron 183.9999952 magnetization augmentation part 6.1501299 magnetization Broyden mixing: rms(total) = 0.13773E-02 rms(broyden)= 0.13747E-02 rms(prec ) = 0.18051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6457 7.4301 3.7300 2.2117 2.2117 1.6197 1.6197 1.1710 1.1710 1.0211 1.0211 0.8263 0.8263 0.8323 0.8323 0.7321 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.82871236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26749142 PAW double counting = 18964.80563378 -18820.34116222 entropy T*S EENTRO = 0.04090917 eigenvalues EBANDS = -2154.42982799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47279130 eV energy without entropy = -383.51370047 energy(sigma->0) = -383.48642769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2586110E-02 (-0.1696540E-04) number of electron 183.9999952 magnetization augmentation part 6.1499977 magnetization Broyden mixing: rms(total) = 0.14084E-02 rms(broyden)= 0.14061E-02 rms(prec ) = 0.15966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7122 7.9753 4.5189 2.5003 2.5003 1.5897 1.5897 0.9587 0.9587 1.0498 1.0498 0.8428 0.8428 1.0567 1.0066 0.8296 0.8296 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.96181960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26223753 PAW double counting = 18965.58655741 -18821.12187675 entropy T*S EENTRO = 0.04067638 eigenvalues EBANDS = -2154.29402929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47537741 eV energy without entropy = -383.51605378 energy(sigma->0) = -383.48893620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8006333E-03 (-0.7362080E-05) number of electron 183.9999952 magnetization augmentation part 6.1499746 magnetization Broyden mixing: rms(total) = 0.85260E-03 rms(broyden)= 0.85207E-03 rms(prec ) = 0.97550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6745 8.1547 4.6099 2.5040 2.5040 1.6133 1.6133 1.0518 1.0518 1.1188 1.0506 1.0506 0.8340 0.8340 0.8769 0.8769 0.7653 0.3603 0.3603 0.5856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.98904652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26049697 PAW double counting = 18965.66289619 -18821.19815732 entropy T*S EENTRO = 0.04049342 eigenvalues EBANDS = -2154.26573770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47617804 eV energy without entropy = -383.51667146 energy(sigma->0) = -383.48967584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1474101E-03 (-0.1827512E-05) number of electron 183.9999952 magnetization augmentation part 6.1500257 magnetization Broyden mixing: rms(total) = 0.64465E-03 rms(broyden)= 0.64392E-03 rms(prec ) = 0.76234E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6508 8.2840 4.6725 2.5475 2.5475 1.5999 1.5999 0.8515 0.8515 1.0880 1.0646 1.0646 0.9494 0.9494 0.8805 0.8805 0.8511 0.8511 0.7627 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.99102176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26027341 PAW double counting = 18965.30819731 -18820.84351949 entropy T*S EENTRO = 0.04046785 eigenvalues EBANDS = -2154.26359969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47632545 eV energy without entropy = -383.51679330 energy(sigma->0) = -383.48981473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1514840E-03 (-0.3213844E-06) number of electron 183.9999952 magnetization augmentation part 6.1500182 magnetization Broyden mixing: rms(total) = 0.37352E-03 rms(broyden)= 0.37313E-03 rms(prec ) = 0.49823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7444 8.7682 5.3698 2.8306 2.4743 1.6327 1.6327 1.4515 1.4515 1.0773 1.0773 1.1171 1.1171 1.0633 0.8308 0.8308 0.8390 0.8390 0.7548 0.7548 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.98059530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26007410 PAW double counting = 18964.84320035 -18820.37845810 entropy T*S EENTRO = 0.04042679 eigenvalues EBANDS = -2154.27400170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47647693 eV energy without entropy = -383.51690372 energy(sigma->0) = -383.48995253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2620581E-03 (-0.1645531E-05) number of electron 183.9999952 magnetization augmentation part 6.1500116 magnetization Broyden mixing: rms(total) = 0.37994E-03 rms(broyden)= 0.37945E-03 rms(prec ) = 0.43384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7429 9.0118 5.6002 3.1234 2.4599 1.6737 1.6737 1.5619 1.3450 0.9796 0.9796 1.1513 1.1513 0.3603 0.3603 0.8364 0.8364 0.9337 0.9337 1.0085 0.8057 0.8057 0.7528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.95100533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26004171 PAW double counting = 18964.51133288 -18820.04662017 entropy T*S EENTRO = 0.04035505 eigenvalues EBANDS = -2154.30372005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47673899 eV energy without entropy = -383.51709405 energy(sigma->0) = -383.49019068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6234030E-04 (-0.5410992E-06) number of electron 183.9999952 magnetization augmentation part 6.1500115 magnetization Broyden mixing: rms(total) = 0.24262E-03 rms(broyden)= 0.24249E-03 rms(prec ) = 0.28520E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7377 9.0216 5.7430 3.2212 2.4076 1.8602 1.8602 1.0688 1.0688 1.3451 1.3451 1.2145 1.2145 1.0657 1.0657 0.3603 0.3603 0.8308 0.8308 0.8603 0.8603 0.8211 0.7710 0.7710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.94740832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26031460 PAW double counting = 18964.20105138 -18819.73639080 entropy T*S EENTRO = 0.04030518 eigenvalues EBANDS = -2154.30755029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47680133 eV energy without entropy = -383.51710651 energy(sigma->0) = -383.49023639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3201252E-04 (-0.3320746E-06) number of electron 183.9999952 magnetization augmentation part 6.1500227 magnetization Broyden mixing: rms(total) = 0.19713E-03 rms(broyden)= 0.19696E-03 rms(prec ) = 0.22997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7685 9.1879 6.0818 3.6518 2.3979 2.3979 1.7045 1.7045 1.0855 1.0855 1.2689 1.2689 1.2420 0.3603 0.3603 1.0520 1.0520 0.8228 0.8228 0.8000 0.8000 0.8861 0.8861 0.7620 0.7620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.94022194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26047415 PAW double counting = 18964.30777342 -18819.84315448 entropy T*S EENTRO = 0.04027631 eigenvalues EBANDS = -2154.31485771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47683334 eV energy without entropy = -383.51710965 energy(sigma->0) = -383.49025878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2688325E-04 (-0.2261655E-06) number of electron 183.9999952 magnetization augmentation part 6.1500201 magnetization Broyden mixing: rms(total) = 0.24601E-03 rms(broyden)= 0.24597E-03 rms(prec ) = 0.26531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7775 9.2504 6.3926 3.7799 2.4791 2.4791 1.8429 1.8429 1.0113 1.0113 1.2374 1.2374 1.1969 1.0443 1.0443 1.0821 1.0821 0.3603 0.3603 0.8320 0.8320 0.8539 0.8539 0.7772 0.7772 0.7759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.93246247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26064392 PAW double counting = 18964.38614014 -18819.92153597 entropy T*S EENTRO = 0.04024059 eigenvalues EBANDS = -2154.32276336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47686023 eV energy without entropy = -383.51710082 energy(sigma->0) = -383.49027376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1159755E-04 (-0.1293786E-06) number of electron 183.9999952 magnetization augmentation part 6.1500179 magnetization Broyden mixing: rms(total) = 0.23424E-03 rms(broyden)= 0.23413E-03 rms(prec ) = 0.24665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7758 9.3585 6.6507 3.9735 2.5872 2.5872 1.7188 1.7188 1.1472 1.1472 1.3247 1.3247 1.1231 1.1231 1.1336 1.0980 1.0980 0.3603 0.3603 0.8335 0.8335 0.8374 0.8374 0.7451 0.7451 0.7519 0.7519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.92344908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26062050 PAW double counting = 18964.54494214 -18820.08033536 entropy T*S EENTRO = 0.04022838 eigenvalues EBANDS = -2154.33175532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47687183 eV energy without entropy = -383.51710021 energy(sigma->0) = -383.49028129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.7771756E-05 (-0.9536337E-07) number of electron 183.9999952 magnetization augmentation part 6.1500179 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.77117132 -Hartree energ DENC = -21403.91716262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26061527 PAW double counting = 18964.66552497 -18820.20091373 entropy T*S EENTRO = 0.04022507 eigenvalues EBANDS = -2154.33804548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47687960 eV energy without entropy = -383.51710467 energy(sigma->0) = -383.49028796 -------------------------------------------------------------------------------------------------------- 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 -57.6022 2 -57.5272 3 -57.8840 4 -57.7052 5 -57.5808 6 -58.0371 7 -93.1710 8 -93.4495 9 -93.2986 10 -93.0135 11 -92.9665 12 -93.2314 13 -93.6022 14 -93.2890 15 -93.0212 16 -93.1786 17 -79.4709 18 -79.9172 19 -80.3998 20 -80.1465 21 -79.5564 22 -79.9319 23 -80.5161 24 -80.2932 25 -72.1793 26 -72.3609 27 -72.5041 28 -72.1499 29 -72.6287 30 -72.4049 31 -41.7119 32 -41.6334 33 -43.5328 34 -41.3396 35 -41.2852 36 -41.3669 37 -41.7147 38 -41.7714 39 -41.6940 40 -44.7481 41 -44.5732 42 -40.0578 43 -39.9598 44 -40.0170 45 -40.0103 46 -39.9230 47 -39.9999 48 -43.0741 49 -43.0858 50 -43.2004 51 -43.2106 52 -41.8366 53 -41.7390 54 -43.6315 55 -41.4697 56 -41.4142 57 -41.4688 58 -41.8192 59 -41.8730 60 -41.8063 61 -44.8221 62 -44.7217 63 -40.0582 64 -40.0136 65 -40.0875 66 -40.0561 67 -40.1484 68 -40.1535 69 -43.3566 70 -43.3502 71 -43.0949 72 -43.0996 E-fermi : -5.3520 XC(G=0): -1.0352 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0750 2.00000 2 -24.9131 2.00000 3 -24.5093 2.00000 4 -24.4080 2.00000 5 -24.2664 2.00000 6 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0.004 8.440 0.002 -0.009 -18.650 -0.004 0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651 total augmentation occupancy for first ion, spin component: 1 7.270 -3.082 0.020 -0.195 -0.116 0.003 -0.030 -0.018 -3.082 1.333 -0.014 0.157 0.085 -0.001 0.017 0.010 0.020 -0.014 1.593 -0.006 0.003 0.137 0.005 -0.006 -0.195 0.157 -0.006 1.600 -0.007 0.005 0.128 0.002 -0.116 0.085 0.003 -0.007 1.594 -0.006 0.002 0.128 0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011 ------------------------ 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 3078.15838 5607.17443 6382.42610 1067.59576 1075.04041 -930.76380 Hartree 5147.30321 7634.24562 8622.33680 842.03894 911.01925 -888.30925 E(xc) -724.16801 -723.66838 -724.20960 0.67291 0.40490 0.01016 Local -10205.79174-15204.09478-17009.55136 -1866.94465 -1972.77124 1831.68112 n-local -63.36038 -63.70104 -66.44217 0.37610 0.46668 1.18034 augment 10.05303 9.32375 11.91567 -2.15193 -0.59044 -0.50754 Kinetic 2734.52600 2717.58039 2759.34990 -42.01876 -13.47385 -13.00774 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5167680 -10.3772572 -11.4119193 -0.4316298 0.0957254 0.2832972 in kB -1.8721919 -1.8473563 -2.0315465 -0.0768386 0.0170410 0.0504325 external PRESSURE = -1.9170316 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 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-.549E+01 0.275E+01 -.153E-03 -.125E-03 -.762E-04 ----------------------------------------------------------------------------------------------- -.428E+02 0.217E+02 0.929E+02 0.426E-13 -.995E-13 0.295E-12 0.428E+02 -.217E+02 -.929E+02 0.902E-03 0.966E-03 -.516E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.69933 10.81116 6.34096 -0.014135 0.010435 0.000459 11.07799 8.63135 8.53742 -0.003026 0.001086 0.000981 13.82045 10.51599 6.18072 -0.020967 0.030719 0.019301 17.55913 6.84300 4.63780 0.010751 -0.010542 -0.004514 15.64821 7.67228 6.94584 -0.019542 -0.031921 -0.033992 15.25373 4.84843 4.01466 0.002402 -0.002469 0.000662 10.12709 10.15011 8.00627 0.037826 0.019838 0.012955 12.35041 11.66211 6.27592 0.007919 0.018007 -0.016988 6.96900 9.82328 8.34634 0.039224 -0.008327 -0.010040 5.30098 8.16236 10.19604 0.001225 0.004924 0.005642 6.85002 6.84851 7.85820 0.000202 0.005097 0.001408 17.41998 7.50977 6.39358 0.014866 -0.008538 0.006725 17.08073 5.06128 4.36867 -0.007497 0.005050 -0.000795 19.40660 9.90959 6.89677 0.021891 0.012789 0.011227 19.13765 12.08548 8.95887 -0.074368 -0.012554 -0.005578 18.22391 12.60483 6.11912 0.023894 -0.030427 -0.047529 10.22666 11.35618 9.13498 -0.025161 -0.025397 0.002522 8.54101 9.71216 7.88696 -0.071117 -0.004298 0.006539 12.40475 12.54169 7.70599 -0.023063 0.025355 0.006396 12.36372 12.67608 4.95734 -0.039454 0.039486 -0.004517 18.27908 6.53148 7.41323 0.063884 -0.048449 0.005626 18.09428 9.01464 6.46677 -0.018895 -0.022654 -0.005732 17.53930 4.28850 5.78239 0.005831 -0.012897 0.006490 17.97221 4.32089 3.17093 -0.001780 -0.003312 -0.024772 6.38204 8.24842 8.81822 -0.000956 0.003619 -0.002231 6.88611 7.09766 6.15462 -0.016083 0.003370 -0.002405 3.87561 9.12923 10.08860 -0.005469 -0.007739 -0.010589 18.94124 11.53072 7.30325 -0.015697 0.011891 -0.049427 18.55864 12.21921 4.46948 -0.128390 0.063809 0.195055 20.71730 12.48075 9.50451 0.281558 0.062440 0.011587 10.68690 10.00256 5.59039 0.006211 0.002965 -0.002659 9.95089 11.55321 6.01066 -0.027696 -0.001839 -0.003260 10.93945 11.99886 8.93934 0.020258 0.016288 -0.006404 10.97813 7.81120 7.81020 -0.000417 -0.003696 -0.000006 10.69785 8.26993 9.50501 0.001300 -0.000637 -0.000339 12.14947 8.85071 8.66157 -0.003763 0.000196 -0.001734 14.77928 11.05685 6.17349 0.011910 0.055385 -0.006734 13.77992 9.89750 5.27191 -0.031080 0.007451 -0.043786 13.84554 9.83622 7.04243 -0.051887 0.027323 0.035035 13.16225 13.12839 7.85806 0.002162 0.009289 0.002495 13.21699 12.84827 4.53015 0.000055 0.007348 0.000306 6.79778 10.73633 9.51629 -0.003815 0.003220 0.001320 6.20540 10.35471 7.18005 -0.003921 0.001259 -0.003702 4.91461 6.72814 10.31823 0.000999 0.000907 0.003546 5.99256 8.64932 11.42441 0.001232 0.001965 -0.001547 8.22759 6.41472 8.23192 0.001853 -0.001817 -0.003034 5.85606 5.78045 8.16311 -0.001197 -0.001830 -0.000831 7.67960 7.57620 5.73527 0.002339 0.003885 -0.005149 6.03152 7.30991 5.64437 0.008365 0.001713 0.003488 3.87013 10.08115 10.44448 0.001059 0.007785 -0.000137 3.19554 9.00948 9.34165 0.009907 0.002981 0.013217 16.97658 7.47766 3.94809 -0.000045 0.005340 0.004761 18.61869 6.94508 4.34367 0.007985 0.000059 -0.008799 18.22844 5.58881 7.15028 0.012464 0.005658 0.010500 15.08118 8.32628 6.27208 0.030366 -0.045296 -0.030154 15.60316 8.11391 7.95207 0.012078 -0.020232 0.036050 15.13645 6.69954 6.97952 0.036042 -0.058532 0.029239 14.97430 3.78610 3.94512 0.005953 -0.002800 0.002394 14.97578 5.33126 3.06405 -0.003257 -0.002152 0.002777 14.64098 5.30580 4.80608 0.001208 -0.002872 0.003199 17.62010 3.32134 5.74884 0.005313 0.016009 -0.002226 17.57606 4.24039 2.28957 0.009761 0.001952 0.017119 20.06745 9.33567 8.10688 -0.000345 -0.003640 -0.005403 20.35841 9.90308 5.74693 -0.004981 -0.002620 -0.001741 18.31086 13.32641 9.05767 0.001699 -0.002814 -0.013354 18.64533 11.02599 9.88325 -0.002935 -0.012582 -0.004933 16.73132 12.58915 6.23208 -0.002287 0.002226 -0.002957 18.73321 13.98213 6.38838 -0.004566 -0.008314 -0.008244 18.06687 11.45166 4.02305 -0.053276 -0.073289 -0.057073 19.50370 12.29080 4.10978 0.161474 0.006960 -0.064136 21.36222 11.73589 9.77156 -0.092774 0.097067 -0.035920 21.22922 13.26436 9.09491 -0.089625 -0.128660 0.074351 ----------------------------------------------------------------------------------- total drift: 0.021690 0.045442 0.010566 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4768795972 eV energy without entropy= -383.5171046719 energy(sigma->0) = -383.49028796 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.504 0.017 2.194 3 0.673 1.509 0.017 2.199 4 0.672 1.492 0.013 2.177 5 0.673 1.510 0.017 2.201 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.335 1.960 8 0.672 0.962 0.319 1.954 9 0.674 0.964 0.272 1.910 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.896 12 0.667 0.962 0.336 1.965 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.914 15 0.678 0.983 0.240 1.901 16 0.679 0.977 0.237 1.893 17 1.244 2.948 0.011 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.950 0.010 4.202 20 1.245 2.944 0.011 4.200 21 1.245 2.947 0.011 4.203 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.199 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.178 29 0.963 2.237 0.014 3.215 30 0.963 2.234 0.014 3.211 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 0.161 0.002 0.000 0.163 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 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 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.10 55.79 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508458. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 304.765 User time (sec): 300.450 System time (sec): 4.315 Elapsed time (sec): 304.868 Maximum memory used (kb): 2902748. Average memory used (kb): N/A Minor page faults: 255455 Major page faults: 0 Voluntary context switches: 3441