vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:55:05 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.576 0.320 0.373- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 67 1.49 68 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 1.67 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 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- 48 1.02 49 1.02 11 1.72 27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.72 28 0.595 0.369 0.461- 14 1.73 15 1.75 16 1.76 29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 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 0.257- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.314- 27 1.02 51 0.472 0.577 0.418- 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 0.568- 5 1.10 56 0.532 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 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) 0.210270460 0.527773120 0.318235650 0.262241180 0.397626220 0.269393910 0.132043850 0.456553660 0.219531640 0.649935460 0.638046160 0.494403780 0.553637770 0.580431280 0.496251270 0.599980780 0.775205680 0.494281210 0.264179500 0.490770820 0.276455680 0.163592260 0.536273620 0.237211950 0.355664430 0.540055140 0.352526870 0.444600010 0.475376990 0.352958350 0.370031150 0.422860270 0.476962050 0.610542600 0.574255870 0.446691870 0.647596400 0.724727580 0.449610850 0.640731430 0.421585410 0.442981700 0.575830520 0.320181420 0.372523950 0.570722820 0.366134880 0.567542680 0.276770880 0.523800270 0.178609820 0.304200390 0.511061430 0.347351960 0.188093000 0.562078780 0.142954810 0.128256380 0.597319090 0.264220080 0.608016750 0.582522360 0.336841390 0.630168930 0.499536590 0.470830680 0.643306120 0.713933690 0.339086850 0.695120300 0.766096800 0.465248940 0.390410670 0.477094180 0.394135580 0.340900020 0.460662080 0.562293160 0.466322240 0.555112140 0.358701200 0.595397750 0.369455060 0.461049420 0.605942010 0.384860490 0.654512390 0.610879240 0.257508980 0.335191880 0.198679570 0.499145280 0.376680920 0.218134670 0.578588440 0.342394510 0.251278420 0.543992980 0.147852670 0.257092020 0.374598160 0.335200120 0.293958360 0.378538420 0.242663400 0.235480900 0.380491390 0.224733740 0.105532200 0.462740110 0.169448530 0.116504030 0.438786820 0.281713830 0.154451500 0.416733490 0.195892320 0.169588220 0.585181440 0.099771400 0.099859700 0.585016520 0.290260470 0.372053400 0.559941460 0.262697390 0.354544480 0.598780760 0.413502530 0.468880350 0.423207030 0.405804370 0.446965820 0.458127810 0.256503680 0.338563750 0.373717640 0.436632040 0.409512640 0.388605750 0.516173120 0.309294840 0.477152660 0.551385340 0.356888850 0.491053580 0.606291770 0.489640860 0.570127630 0.313621270 0.472256960 0.577405010 0.418492530 0.645796150 0.639598600 0.567496610 0.683986890 0.619324530 0.481983140 0.620451390 0.624872830 0.315037350 0.553572630 0.570506520 0.568128290 0.531920320 0.543308880 0.464339460 0.538997960 0.630301430 0.484856080 0.599216750 0.825612120 0.464883450 0.602027080 0.780691650 0.567249480 0.567898560 0.751024960 0.479105850 0.651287690 0.751353920 0.301120640 0.695525760 0.801104460 0.509839940 0.652282760 0.416572560 0.346161690 0.679946990 0.401237730 0.497742750 0.534088860 0.288220110 0.405335420 0.567670290 0.363066150 0.292894070 0.533527040 0.415486300 0.573762500 0.553539950 0.296637540 0.579207540 0.612523790 0.433470310 0.669389480 0.632975170 0.355775670 0.667602180 0.635489650 0.268580050 0.290926530 0.620405340 0.219724130 0.376438170 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) 0.21027046 0.52777312 0.31823565 0.26224118 0.39762622 0.26939391 0.13204385 0.45655366 0.21953164 0.64993546 0.63804616 0.49440378 0.55363777 0.58043128 0.49625127 0.59998078 0.77520568 0.49428121 0.26417950 0.49077082 0.27645568 0.16359226 0.53627362 0.23721195 0.35566443 0.54005514 0.35252687 0.44460001 0.47537699 0.35295835 0.37003115 0.42286027 0.47696205 0.61054260 0.57425587 0.44669187 0.64759640 0.72472758 0.44961085 0.64073143 0.42158541 0.44298170 0.57583052 0.32018142 0.37252395 0.57072282 0.36613488 0.56754268 0.27677088 0.52380027 0.17860982 0.30420039 0.51106143 0.34735196 0.18809300 0.56207878 0.14295481 0.12825638 0.59731909 0.26422008 0.60801675 0.58252236 0.33684139 0.63016893 0.49953659 0.47083068 0.64330612 0.71393369 0.33908685 0.69512030 0.76609680 0.46524894 0.39041067 0.47709418 0.39413558 0.34090002 0.46066208 0.56229316 0.46632224 0.55511214 0.35870120 0.59539775 0.36945506 0.46104942 0.60594201 0.38486049 0.65451239 0.61087924 0.25750898 0.33519188 0.19867957 0.49914528 0.37668092 0.21813467 0.57858844 0.34239451 0.25127842 0.54399298 0.14785267 0.25709202 0.37459816 0.33520012 0.29395836 0.37853842 0.24266340 0.23548090 0.38049139 0.22473374 0.10553220 0.46274011 0.16944853 0.11650403 0.43878682 0.28171383 0.15445150 0.41673349 0.19589232 0.16958822 0.58518144 0.09977140 0.09985970 0.58501652 0.29026047 0.37205340 0.55994146 0.26269739 0.35454448 0.59878076 0.41350253 0.46888035 0.42320703 0.40580437 0.44696582 0.45812781 0.25650368 0.33856375 0.37371764 0.43663204 0.40951264 0.38860575 0.51617312 0.30929484 0.47715266 0.55138534 0.35688885 0.49105358 0.60629177 0.48964086 0.57012763 0.31362127 0.47225696 0.57740501 0.41849253 0.64579615 0.63959860 0.56749661 0.68398689 0.61932453 0.48198314 0.62045139 0.62487283 0.31503735 0.55357263 0.57050652 0.56812829 0.53192032 0.54330888 0.46433946 0.53899796 0.63030143 0.48485608 0.59921675 0.82561212 0.46488345 0.60202708 0.78069165 0.56724948 0.56789856 0.75102496 0.47910585 0.65128769 0.75135392 0.30112064 0.69552576 0.80110446 0.50983994 0.65228276 0.41657256 0.34616169 0.67994699 0.40123773 0.49774275 0.53408886 0.28822011 0.40533542 0.56767029 0.36306615 0.29289407 0.53352704 0.41548630 0.57376250 0.55353995 0.29663754 0.57920754 0.61252379 0.43347031 0.66938948 0.63297517 0.35577567 0.66760218 0.63548965 0.26858005 0.29092653 0.62040534 0.21972413 0.37643817 position of ions in cartesian coordinates (Angst): 6.30811380 10.55546240 4.77353475 7.86723540 7.95252440 4.04090865 3.96131550 9.13107320 3.29297460 19.49806380 12.76092320 7.41605670 16.60913310 11.60862560 7.44376905 17.99942340 15.50411360 7.41421815 7.92538500 9.81541640 4.14683520 4.90776780 10.72547240 3.55817925 10.66993290 10.80110280 5.28790305 13.33800030 9.50753980 5.29437525 11.10093450 8.45720540 7.15443075 18.31627800 11.48511740 6.70037805 19.42789200 14.49455160 6.74416275 19.22194290 8.43170820 6.64472550 17.27491560 6.40362840 5.58785925 17.12168460 7.32269760 8.51314020 8.30312640 10.47600540 2.67914730 9.12601170 10.22122860 5.21027940 5.64279000 11.24157560 2.14432215 3.84769140 11.94638180 3.96330120 18.24050250 11.65044720 5.05262085 18.90506790 9.99073180 7.06246020 19.29918360 14.27867380 5.08630275 20.85360900 15.32193600 6.97873410 11.71232010 9.54188360 5.91203370 10.22700060 9.21324160 8.43439740 13.98966720 11.10224280 5.38051800 17.86193250 7.38910120 6.91574130 18.17826030 7.69720980 9.81768585 18.32637720 5.15017960 5.02787820 5.96038710 9.98290560 5.65021380 6.54404010 11.57176880 5.13591765 7.53835260 10.87985960 2.21779005 7.71276060 7.49196320 5.02800180 8.81875080 7.57076840 3.63995100 7.06442700 7.60982780 3.37100610 3.16596600 9.25480220 2.54172795 3.49512090 8.77573640 4.22570745 4.63354500 8.33466980 2.93838480 5.08764660 11.70362880 1.49657100 2.99579100 11.70033040 4.35390705 11.16160200 11.19882920 3.94046085 10.63633440 11.97561520 6.20253795 14.06641050 8.46414060 6.08706555 13.40897460 9.16255620 3.84755520 10.15691250 7.47435280 6.54948060 12.28537920 7.77211500 7.74259680 9.27884520 9.54305320 8.27078010 10.70666550 9.82107160 9.09437655 14.68922580 11.40255260 4.70431905 14.16770880 11.54810020 6.27738795 19.37388450 12.79197200 8.51244915 20.51960670 12.38649060 7.22974710 18.61354170 12.49745660 4.72556025 16.60717890 11.41013040 8.52192435 15.95760960 10.86617760 6.96509190 16.16993880 12.60602860 7.27284120 17.97650250 16.51224240 6.97325175 18.06081240 15.61383300 8.50874220 17.03695680 15.02049920 7.18658775 19.53863070 15.02707840 4.51680960 20.86577280 16.02208920 7.64759910 19.56848280 8.33145120 5.19242535 20.39840970 8.02475460 7.46614125 16.02266580 5.76440220 6.08003130 17.03010870 7.26132300 4.39341105 16.00581120 8.30972600 8.60643750 16.60619850 5.93275080 8.68811310 18.37571370 8.66940620 10.04084220 18.98925510 7.11551340 10.01403270 19.06468950 5.37160100 4.36389795 18.61216020 4.39448260 5.64657255 -------------------------------------------------------------------------------------------------------- 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 2385 Maximum index for augmentation-charges 1431 (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) : 0.1449818E+04 (-0.4420296E+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 = 14406.47312390 -Hartree energ DENC = -19923.87841659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96957878 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00998679 eigenvalues EBANDS = -1102.60602203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.81820305 eV energy without entropy = 1449.80821625 energy(sigma->0) = 1449.81487411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224361E+04 (-0.1149670E+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 = 14406.47312390 -Hartree energ DENC = -19923.87841659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96957878 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05521153 eigenvalues EBANDS = -2327.01181874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.45763107 eV energy without entropy = 225.40241954 energy(sigma->0) = 225.43922722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5878396E+03 (-0.5845191E+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 = 14406.47312390 -Hartree energ DENC = -19923.87841659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96957878 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02202286 eigenvalues EBANDS = -2914.81822400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.38196286 eV energy without entropy = -362.40398572 energy(sigma->0) = -362.38930382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7095367E+02 (-0.7069321E+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 = 14406.47312390 -Hartree energ DENC = -19923.87841659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96957878 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03936452 eigenvalues EBANDS = -2985.78923752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.33563472 eV energy without entropy = -433.37499924 energy(sigma->0) = -433.34875623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587994E+01 (-0.1585555E+01) number of electron 184.0000094 magnetization augmentation part 8.2856516 magnetization Broyden mixing: rms(total) = 0.42620E+01 rms(broyden)= 0.42595E+01 rms(prec ) = 0.44219E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -19923.87841659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96957878 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03962316 eigenvalues EBANDS = -2987.37749007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92362863 eV energy without entropy = -434.96325180 energy(sigma->0) = -434.93683635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4590113E+02 (-0.1476821E+02) number of electron 184.0000078 magnetization augmentation part 6.3930694 magnetization Broyden mixing: rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.21192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20352.42209403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.25440933 PAW double counting = 10126.34090010 -9980.85096199 entropy T*S EENTRO = 0.04910144 eigenvalues EBANDS = -2533.10868072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02249638 eV energy without entropy = -389.07159781 energy(sigma->0) = -389.03886352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3455415E+01 (-0.1344379E+01) number of electron 184.0000076 magnetization augmentation part 6.1010023 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2874 1.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20495.49516597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.45672774 PAW double counting = 15028.84315194 -14884.07672388 entropy T*S EENTRO = 0.02864437 eigenvalues EBANDS = -2394.03854460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56708091 eV energy without entropy = -385.59572528 energy(sigma->0) = -385.57662903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1465878E+01 (-0.2085365E+00) number of electron 184.0000076 magnetization augmentation part 6.1962958 magnetization Broyden mixing: rms(total) = 0.43248E+00 rms(broyden)= 0.43241E+00 rms(prec ) = 0.45169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 2.2771 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20568.89996927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.43022279 PAW double counting = 17247.22215538 -17102.66777123 entropy T*S EENTRO = 0.04121485 eigenvalues EBANDS = -2322.94188522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10120321 eV energy without entropy = -384.14241806 energy(sigma->0) = -384.11494149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5429342E+00 (-0.1450411E+00) number of electron 184.0000076 magnetization augmentation part 6.1686373 magnetization Broyden mixing: rms(total) = 0.13491E+00 rms(broyden)= 0.13476E+00 rms(prec ) = 0.15408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.2816 1.1178 0.9350 0.9350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20652.04281390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.62642857 PAW double counting = 18942.62261888 -18798.37576110 entropy T*S EENTRO = 0.02749614 eigenvalues EBANDS = -2243.13106712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55826903 eV energy without entropy = -383.58576518 energy(sigma->0) = -383.56743441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5537712E-01 (-0.4612944E-01) number of electron 184.0000076 magnetization augmentation part 6.1610621 magnetization Broyden mixing: rms(total) = 0.10003E+00 rms(broyden)= 0.99852E-01 rms(prec ) = 0.11673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2045 2.3124 1.1158 1.0071 0.7935 0.7935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20668.57249105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03026378 PAW double counting = 18989.57779490 -18845.29842744 entropy T*S EENTRO = 0.02900824 eigenvalues EBANDS = -2226.98386985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50289192 eV energy without entropy = -383.53190016 energy(sigma->0) = -383.51256133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4039384E-01 (-0.1101670E-01) number of electron 184.0000075 magnetization augmentation part 6.1571540 magnetization Broyden mixing: rms(total) = 0.75879E-01 rms(broyden)= 0.75783E-01 rms(prec ) = 0.92695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2099 2.2510 1.3705 1.1180 1.1180 0.8864 0.5157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20678.36587357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25824050 PAW double counting = 19024.17930739 -18879.87657018 entropy T*S EENTRO = 0.04311580 eigenvalues EBANDS = -2217.41554752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46249808 eV energy without entropy = -383.50561388 energy(sigma->0) = -383.47687001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.9716826E-02 (-0.1178936E-01) number of electron 184.0000076 magnetization augmentation part 6.1590040 magnetization Broyden mixing: rms(total) = 0.93044E-01 rms(broyden)= 0.92820E-01 rms(prec ) = 0.10585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1439 1.9928 1.9928 1.0653 1.0653 0.7472 0.7472 0.3970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20695.25332132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52324311 PAW double counting = 19012.43095908 -18868.06757524 entropy T*S EENTRO = 0.04146577 eigenvalues EBANDS = -2200.84238215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45278125 eV energy without entropy = -383.49424703 energy(sigma->0) = -383.46660318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2031485E-01 (-0.1327125E-01) number of electron 184.0000076 magnetization augmentation part 6.1552224 magnetization Broyden mixing: rms(total) = 0.63028E-01 rms(broyden)= 0.62771E-01 rms(prec ) = 0.75747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1248 2.1540 2.1540 1.0644 1.0644 0.8465 0.8465 0.4343 0.4343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20703.57112021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66929467 PAW double counting = 19000.34734507 -18855.96489251 entropy T*S EENTRO = 0.04462770 eigenvalues EBANDS = -2192.67255062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43246640 eV energy without entropy = -383.47709410 energy(sigma->0) = -383.44734230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1194523E-01 (-0.5053208E-02) number of electron 184.0000076 magnetization augmentation part 6.1529441 magnetization Broyden mixing: rms(total) = 0.34143E-01 rms(broyden)= 0.34010E-01 rms(prec ) = 0.44856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 2.6141 2.6141 1.0852 1.0852 0.9437 0.9437 0.8415 0.4268 0.4268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20714.98871936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85475228 PAW double counting = 18991.32954453 -18846.92293259 entropy T*S EENTRO = 0.04382712 eigenvalues EBANDS = -2181.45182265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42052117 eV energy without entropy = -383.46434830 energy(sigma->0) = -383.43513022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1296327E-02 (-0.3366828E-02) number of electron 184.0000076 magnetization augmentation part 6.1507625 magnetization Broyden mixing: rms(total) = 0.42622E-01 rms(broyden)= 0.42484E-01 rms(prec ) = 0.49686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1886 2.8111 2.6537 1.1246 1.1246 1.0335 0.8799 0.8799 0.4604 0.4604 0.4581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20732.98341569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11055688 PAW double counting = 18967.43997170 -18822.99855742 entropy T*S EENTRO = 0.04570718 eigenvalues EBANDS = -2163.74831700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41922485 eV energy without entropy = -383.46493203 energy(sigma->0) = -383.43446057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1621609E-02 (-0.2239262E-02) number of electron 184.0000076 magnetization augmentation part 6.1512011 magnetization Broyden mixing: rms(total) = 0.26327E-01 rms(broyden)= 0.26199E-01 rms(prec ) = 0.31823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1836 3.2684 2.5235 1.1130 1.1130 1.0684 0.9321 0.9321 0.7121 0.4805 0.4805 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20738.33373460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17102869 PAW double counting = 18960.87980121 -18816.43275755 entropy T*S EENTRO = 0.04618230 eigenvalues EBANDS = -2158.46619600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42084646 eV energy without entropy = -383.46702875 energy(sigma->0) = -383.43624056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5630182E-02 (-0.2752911E-03) number of electron 184.0000076 magnetization augmentation part 6.1499532 magnetization Broyden mixing: rms(total) = 0.15091E-01 rms(broyden)= 0.15075E-01 rms(prec ) = 0.19673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 3.7234 2.5019 1.5864 0.9316 0.9316 1.1270 1.1270 0.8766 0.8766 0.4656 0.4656 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20745.15214629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23483905 PAW double counting = 18948.77897413 -18804.32636819 entropy T*S EENTRO = 0.04734258 eigenvalues EBANDS = -2151.72394741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42647664 eV energy without entropy = -383.47381921 energy(sigma->0) = -383.44225750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1159946E-01 (-0.4298801E-03) number of electron 184.0000076 magnetization augmentation part 6.1486218 magnetization Broyden mixing: rms(total) = 0.16891E-01 rms(broyden)= 0.16813E-01 rms(prec ) = 0.19729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 3.8550 2.5254 1.7446 0.9602 0.9602 1.1454 1.0582 1.0582 0.6804 0.6804 0.4691 0.4691 0.4036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20753.52197019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29149342 PAW double counting = 18936.91532985 -18792.46146857 entropy T*S EENTRO = 0.05031421 eigenvalues EBANDS = -2143.42660430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43807609 eV energy without entropy = -383.48839030 energy(sigma->0) = -383.45484750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5569748E-02 (-0.3004197E-03) number of electron 184.0000076 magnetization augmentation part 6.1490888 magnetization Broyden mixing: rms(total) = 0.11984E-01 rms(broyden)= 0.11977E-01 rms(prec ) = 0.14224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 4.0155 2.5893 2.0270 1.2910 1.0416 1.0416 1.0639 1.0639 0.7661 0.7661 0.6356 0.4626 0.4626 0.4047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20756.10330124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29493090 PAW double counting = 18934.34500341 -18789.89054901 entropy T*S EENTRO = 0.05118479 eigenvalues EBANDS = -2140.85574419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44364584 eV energy without entropy = -383.49483063 energy(sigma->0) = -383.46070744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6376277E-02 (-0.2111933E-03) number of electron 184.0000076 magnetization augmentation part 6.1490262 magnetization Broyden mixing: rms(total) = 0.13739E-01 rms(broyden)= 0.13720E-01 rms(prec ) = 0.15040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 4.4659 2.5281 2.1608 1.3471 0.7860 0.7860 1.0041 1.0041 0.9489 0.9489 0.8205 0.8205 0.4652 0.4652 0.4049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20758.39018027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29710053 PAW double counting = 18936.64857472 -18792.19421098 entropy T*S EENTRO = 0.05001797 eigenvalues EBANDS = -2138.57615359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45002212 eV energy without entropy = -383.50004009 energy(sigma->0) = -383.46669478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7212833E-03 (-0.1578252E-03) number of electron 184.0000076 magnetization augmentation part 6.1495064 magnetization Broyden mixing: rms(total) = 0.77678E-02 rms(broyden)= 0.77314E-02 rms(prec ) = 0.90228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 4.8091 2.5429 2.2141 1.0486 1.0486 1.2735 1.0420 1.0420 0.8087 0.8087 0.8681 0.8681 0.4634 0.4634 0.4087 0.4716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20759.60282819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30455983 PAW double counting = 18934.75307775 -18790.29644193 entropy T*S EENTRO = 0.05076939 eigenvalues EBANDS = -2137.37470975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45074340 eV energy without entropy = -383.50151280 energy(sigma->0) = -383.46766653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3198012E-02 (-0.5237669E-04) number of electron 184.0000076 magnetization augmentation part 6.1495744 magnetization Broyden mixing: rms(total) = 0.10053E-01 rms(broyden)= 0.10045E-01 rms(prec ) = 0.11595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 5.7939 2.8141 2.4716 1.2761 1.2761 1.0861 1.0861 1.1542 0.6963 0.6963 0.8526 0.8526 0.7596 0.7596 0.4652 0.4652 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20760.82592533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30898787 PAW double counting = 18935.72637687 -18791.26899565 entropy T*S EENTRO = 0.05100271 eigenvalues EBANDS = -2136.16021738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45394142 eV energy without entropy = -383.50494413 energy(sigma->0) = -383.47094232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5727485E-02 (-0.9259988E-04) number of electron 184.0000076 magnetization augmentation part 6.1490291 magnetization Broyden mixing: rms(total) = 0.52982E-02 rms(broyden)= 0.52590E-02 rms(prec ) = 0.58638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 6.1373 2.8741 2.3729 1.5689 1.5689 1.1635 1.0913 1.0913 0.9901 0.9901 0.6764 0.6764 0.7287 0.7287 0.6672 0.4651 0.4651 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20762.41558549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30883168 PAW double counting = 18940.71420502 -18796.25719733 entropy T*S EENTRO = 0.05001718 eigenvalues EBANDS = -2134.57476944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45966890 eV energy without entropy = -383.50968608 energy(sigma->0) = -383.47634129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3173320E-02 (-0.3056814E-04) number of electron 184.0000076 magnetization augmentation part 6.1487651 magnetization Broyden mixing: rms(total) = 0.41365E-02 rms(broyden)= 0.41314E-02 rms(prec ) = 0.46144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 6.5701 3.1923 2.2841 2.2841 1.0951 1.0951 1.2045 1.2045 1.0667 1.0667 0.6726 0.6726 0.7184 0.7184 0.7177 0.7177 0.4651 0.4651 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20762.90778565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30598843 PAW double counting = 18942.10166613 -18797.64410702 entropy T*S EENTRO = 0.05016352 eigenvalues EBANDS = -2134.08359712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46284222 eV energy without entropy = -383.51300574 energy(sigma->0) = -383.47956339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2277174E-02 (-0.1208446E-04) number of electron 184.0000076 magnetization augmentation part 6.1488074 magnetization Broyden mixing: rms(total) = 0.29623E-02 rms(broyden)= 0.29564E-02 rms(prec ) = 0.32887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 7.2602 3.4394 2.3584 2.3584 1.4784 1.4784 1.0836 1.0836 1.0451 0.9418 0.9418 0.6860 0.6860 0.7490 0.7490 0.7034 0.7034 0.4651 0.4651 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.25583568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30132294 PAW double counting = 18943.20287990 -18798.74467586 entropy T*S EENTRO = 0.05013282 eigenvalues EBANDS = -2133.73377300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46511939 eV energy without entropy = -383.51525221 energy(sigma->0) = -383.48183033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1292314E-02 (-0.1017398E-04) number of electron 184.0000076 magnetization augmentation part 6.1489931 magnetization Broyden mixing: rms(total) = 0.28875E-02 rms(broyden)= 0.28765E-02 rms(prec ) = 0.31573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4557 7.3242 3.5862 2.3916 2.3916 1.6164 1.6164 1.0304 1.0304 1.0688 1.0688 0.6783 0.6783 0.9203 0.8393 0.8393 0.7412 0.7412 0.6714 0.4651 0.4651 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.49474914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29966572 PAW double counting = 18943.15114674 -18798.69239732 entropy T*S EENTRO = 0.05025606 eigenvalues EBANDS = -2133.49516326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46641171 eV energy without entropy = -383.51666777 energy(sigma->0) = -383.48316373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8572700E-03 (-0.4268387E-05) number of electron 184.0000076 magnetization augmentation part 6.1489130 magnetization Broyden mixing: rms(total) = 0.14485E-02 rms(broyden)= 0.14397E-02 rms(prec ) = 0.16216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 7.7551 3.8462 2.4490 2.4490 2.2038 1.1877 1.1877 1.2426 0.9825 0.9825 0.6822 0.6822 0.9574 0.9574 0.8772 0.8772 0.7203 0.7203 0.6787 0.4651 0.4651 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.55760664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29862336 PAW double counting = 18942.76163347 -18798.30312859 entropy T*S EENTRO = 0.05033911 eigenvalues EBANDS = -2133.43195917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46726898 eV energy without entropy = -383.51760808 energy(sigma->0) = -383.48404868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4978918E-03 (-0.1674439E-05) number of electron 184.0000076 magnetization augmentation part 6.1489181 magnetization Broyden mixing: rms(total) = 0.11670E-02 rms(broyden)= 0.11666E-02 rms(prec ) = 0.13176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 7.8529 4.4125 2.4842 2.4842 1.6432 1.3405 1.3405 1.2548 1.2548 0.9555 0.9555 0.9810 0.9810 0.6843 0.6843 0.8396 0.8396 0.7144 0.7144 0.4651 0.4651 0.6639 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.63389155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29789854 PAW double counting = 18942.86968335 -18798.41132247 entropy T*S EENTRO = 0.05032288 eigenvalues EBANDS = -2133.35528711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46776687 eV energy without entropy = -383.51808975 energy(sigma->0) = -383.48454116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.2888267E-03 (-0.1354831E-05) number of electron 184.0000076 magnetization augmentation part 6.1489024 magnetization Broyden mixing: rms(total) = 0.94823E-03 rms(broyden)= 0.94744E-03 rms(prec ) = 0.10749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5382 8.0434 4.8824 2.5306 2.5306 1.9679 1.9679 1.1462 1.1462 1.1797 1.1216 1.1216 0.9778 0.9778 0.6828 0.6828 0.7280 0.7280 0.8329 0.8329 0.8305 0.4651 0.4651 0.4053 0.6704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.64791438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29728896 PAW double counting = 18943.29754406 -18798.83934945 entropy T*S EENTRO = 0.05027996 eigenvalues EBANDS = -2133.34073434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46805570 eV energy without entropy = -383.51833566 energy(sigma->0) = -383.48481568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2031567E-03 (-0.2058218E-05) number of electron 184.0000076 magnetization augmentation part 6.1488411 magnetization Broyden mixing: rms(total) = 0.87673E-03 rms(broyden)= 0.87061E-03 rms(prec ) = 0.97685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 8.2531 5.1698 2.7307 2.7307 1.8747 1.8747 1.7923 1.0641 1.0641 1.1434 1.1434 0.9750 0.9750 0.6827 0.6827 0.9067 0.9067 0.7260 0.7260 0.7523 0.7523 0.6873 0.4651 0.4651 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.67159833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29686184 PAW double counting = 18943.49529009 -18799.03727835 entropy T*S EENTRO = 0.05016563 eigenvalues EBANDS = -2133.31652923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46825885 eV energy without entropy = -383.51842448 energy(sigma->0) = -383.48498073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1167597E-03 (-0.6464981E-06) number of electron 184.0000076 magnetization augmentation part 6.1488378 magnetization Broyden mixing: rms(total) = 0.57978E-03 rms(broyden)= 0.57960E-03 rms(prec ) = 0.63374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5681 8.3963 5.5865 2.9013 2.5354 1.8483 1.8483 1.8612 1.3656 1.0982 1.0982 0.9962 0.9962 0.6826 0.6826 1.0101 1.0101 0.7361 0.7361 0.8594 0.8594 0.8270 0.8270 0.4651 0.4651 0.4053 0.6726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.69986309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29696161 PAW double counting = 18943.09189007 -18798.63384420 entropy T*S EENTRO = 0.05020986 eigenvalues EBANDS = -2133.28855935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46837561 eV energy without entropy = -383.51858547 energy(sigma->0) = -383.48511223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4740948E-04 (-0.2698129E-06) number of electron 184.0000076 magnetization augmentation part 6.1488472 magnetization Broyden mixing: rms(total) = 0.45490E-03 rms(broyden)= 0.45474E-03 rms(prec ) = 0.50038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5785 8.5548 5.8583 3.1730 2.5154 2.0405 2.0405 1.3817 1.3817 1.2302 1.2302 1.0482 1.0482 0.9910 0.9910 0.6825 0.6825 0.9974 0.8798 0.8798 0.7276 0.7276 0.4651 0.4651 0.4053 0.7694 0.7694 0.6824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.70851758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29692885 PAW double counting = 18943.12432199 -18798.66626468 entropy T*S EENTRO = 0.05021843 eigenvalues EBANDS = -2133.27993953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46842302 eV energy without entropy = -383.51864145 energy(sigma->0) = -383.48516250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3076446E-04 (-0.1034088E-06) number of electron 184.0000076 magnetization augmentation part 6.1488545 magnetization Broyden mixing: rms(total) = 0.19769E-03 rms(broyden)= 0.19687E-03 rms(prec ) = 0.22033E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6153 8.7127 6.0979 3.4024 2.5232 2.2021 2.2021 1.6944 1.6944 1.2989 1.1026 1.1026 1.0081 1.0081 0.6826 0.6826 1.0537 1.0537 0.9310 0.9310 0.7309 0.7309 0.4651 0.4651 0.4053 0.8377 0.7650 0.7650 0.6791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.71379679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29685401 PAW double counting = 18943.06877083 -18798.61067273 entropy T*S EENTRO = 0.05021843 eigenvalues EBANDS = -2133.27465704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46845379 eV energy without entropy = -383.51867222 energy(sigma->0) = -383.48519326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2305322E-04 (-0.1129607E-06) number of electron 184.0000076 magnetization augmentation part 6.1488734 magnetization Broyden mixing: rms(total) = 0.25999E-03 rms(broyden)= 0.25875E-03 rms(prec ) = 0.27938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6328 8.6812 6.4421 3.3352 2.5968 2.5968 2.5820 1.6999 1.6999 1.1296 1.1296 1.1606 1.1606 0.6826 0.6826 0.9972 0.9972 0.4651 0.4651 0.4053 0.7296 0.7296 1.0072 1.0072 0.9914 0.7977 0.7977 0.8505 0.8505 0.6790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.71768281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29676520 PAW double counting = 18942.99064329 -18798.53248974 entropy T*S EENTRO = 0.05022445 eigenvalues EBANDS = -2133.27076672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46847684 eV energy without entropy = -383.51870129 energy(sigma->0) = -383.48521832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1474539E-04 (-0.5305382E-07) number of electron 184.0000076 magnetization augmentation part 6.1488703 magnetization Broyden mixing: rms(total) = 0.14260E-03 rms(broyden)= 0.14254E-03 rms(prec ) = 0.15155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6532 8.8350 6.7588 4.2302 2.7074 2.4208 1.9981 1.9981 1.4522 1.4522 1.4354 1.0866 1.0866 1.0146 1.0146 1.1516 0.6826 0.6826 0.9716 0.9716 0.7302 0.7302 0.4651 0.4651 0.4053 0.9661 0.7840 0.7840 0.8188 0.8188 0.6773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.72164873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29683330 PAW double counting = 18942.97711537 -18798.51897438 entropy T*S EENTRO = 0.05022450 eigenvalues EBANDS = -2133.26687114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46849159 eV energy without entropy = -383.51871609 energy(sigma->0) = -383.48523309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5099413E-05 (-0.3409356E-07) number of electron 184.0000076 magnetization augmentation part 6.1488703 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.47312390 -Hartree energ DENC = -20763.72684739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29692393 PAW double counting = 18942.93089603 -18798.47276072 entropy T*S EENTRO = 0.05022853 eigenvalues EBANDS = -2133.26176656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46849669 eV energy without entropy = -383.51872522 energy(sigma->0) = -383.48523953 -------------------------------------------------------------------------------------------------------- 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 -57.5830 2 -57.4193 3 -57.9650 4 -57.6532 5 -57.5610 6 -58.0263 7 -93.0641 8 -93.5204 9 -93.0463 10 -92.7691 11 -92.7661 12 -93.1822 13 -93.5821 14 -93.1346 15 -92.8184 16 -92.7847 17 -79.3650 18 -79.7062 19 -80.4345 20 -80.2483 21 -79.5149 22 -79.8166 23 -80.5018 24 -80.3120 25 -71.9705 26 -72.2115 27 -72.2410 28 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10.93969 10.20085 10.08222 -0.36233 1.45500 -0.05257 Kinetic 2746.39984 2742.34679 2722.67889 -7.39695 20.77461 3.57741 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3184744 -10.8396117 -10.8818923 0.4190622 0.1553288 0.3040624 in kB -1.8368917 -1.9296645 -1.9371912 0.0746013 0.0276516 0.0541291 external PRESSURE = -1.9012491 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 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0.315E+02 0.131E-02 -.389E-02 0.912E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30811 10.55546 4.77353 0.007731 -0.001576 -0.013647 7.86724 7.95252 4.04091 0.009517 -0.020384 0.009426 3.96132 9.13107 3.29297 0.003415 -0.008665 -0.005734 19.49806 12.76092 7.41606 0.029492 0.043888 0.015492 16.60913 11.60863 7.44377 0.026608 0.094205 -0.050498 17.99942 15.50411 7.41422 -0.005784 -0.020903 0.005905 7.92538 9.81542 4.14684 0.020834 0.004864 -0.003257 4.90777 10.72547 3.55818 0.006931 -0.026007 0.014336 10.66993 10.80110 5.28790 -0.007581 -0.048192 -0.011589 13.33800 9.50754 5.29438 0.058162 -0.047146 0.030021 11.10093 8.45721 7.15443 0.004462 0.004625 -0.017755 18.31628 11.48512 6.70038 0.008026 0.023792 -0.055356 19.42789 14.49455 6.74416 -0.059156 -0.021766 -0.029783 19.22194 8.43171 6.64473 0.020316 0.024918 -0.014735 17.27492 6.40363 5.58786 0.021904 0.031832 -0.019049 17.12168 7.32270 8.51314 0.008310 -0.022811 0.016401 8.30313 10.47601 2.67915 0.000137 -0.009959 -0.011847 9.12601 10.22123 5.21028 -0.020732 0.002037 -0.006824 5.64279 11.24158 2.14432 -0.001069 0.005761 -0.008243 3.84769 11.94638 3.96330 -0.009260 0.016998 0.006904 18.24050 11.65045 5.05262 -0.005140 0.029450 0.063398 18.90507 9.99073 7.06246 0.028606 -0.045321 0.003839 19.29918 14.27867 5.08630 0.016210 0.005485 0.012154 20.85361 15.32194 6.97873 0.044646 0.004190 -0.015332 11.71232 9.54188 5.91203 -0.087586 -0.010213 0.031280 10.22700 9.21324 8.43440 -0.001168 -0.002655 0.006949 13.98967 11.10224 5.38052 0.011816 0.109038 -0.031906 17.86193 7.38910 6.91574 -0.015048 -0.012049 -0.005154 18.17826 7.69721 9.81769 -0.005478 0.002213 -0.004722 18.32638 5.15018 5.02788 -0.007644 0.002560 0.002464 5.96039 9.98291 5.65021 -0.007338 -0.002232 0.008070 6.54404 11.57177 5.13592 0.001831 0.007879 0.000272 7.53835 10.87986 2.21779 -0.003335 -0.000130 -0.003168 7.71276 7.49196 5.02800 -0.005390 -0.004918 0.008782 8.81875 7.57077 3.63995 -0.004545 0.004872 0.000816 7.06443 7.60983 3.37101 -0.010885 0.000421 -0.008929 3.16597 9.25480 2.54173 0.001945 0.001525 0.003733 3.49512 8.77574 4.22571 0.000771 0.006568 -0.004131 4.63355 8.33467 2.93838 -0.008608 0.004071 0.003576 5.08765 11.70363 1.49657 -0.003513 0.004196 -0.003912 2.99579 11.70033 4.35391 -0.001827 -0.008800 0.003042 11.16160 11.19883 3.94046 0.006262 0.010960 -0.014601 10.63633 11.97562 6.20254 -0.001922 0.034082 0.028667 14.06641 8.46414 6.08707 -0.016126 0.019721 -0.021931 13.40897 9.16256 3.84756 -0.016540 -0.044691 -0.075056 10.15691 7.47435 6.54948 0.000673 -0.001187 -0.002125 12.28538 7.77212 7.74260 0.002260 -0.000515 -0.001434 9.27885 9.54305 8.27078 -0.016973 -0.000810 -0.008194 10.70667 9.82107 9.09438 0.004276 0.006281 0.007887 14.68923 11.40255 4.70432 -0.014670 -0.041985 -0.056689 14.16771 11.54810 6.27739 -0.097525 -0.006899 0.000928 19.37388 12.79197 8.51245 0.003115 -0.002515 -0.006735 20.51961 12.38649 7.22975 0.032943 0.002198 -0.003248 18.61354 12.49746 4.72556 -0.020071 -0.034274 0.014883 16.60718 11.41013 8.52192 0.032051 0.006175 0.129646 15.95761 10.86618 6.96509 0.013508 -0.068092 0.006693 16.16994 12.60603 7.27284 0.033818 -0.043215 0.027249 17.97650 16.51224 6.97325 0.001628 0.010962 -0.002744 18.06081 15.61383 8.50874 0.000534 0.005237 -0.009483 17.03696 15.02050 7.18659 0.012112 0.008462 0.002115 19.53863 15.02708 4.51681 -0.000186 -0.006377 0.003155 20.86577 16.02209 7.64760 0.001510 0.027724 0.024772 19.56848 8.33145 5.19243 -0.003063 0.002774 0.018977 20.39841 8.02475 7.46614 -0.002316 0.002071 0.002312 16.02267 5.76440 6.08003 -0.014988 -0.007052 0.007348 17.03011 7.26132 4.39341 0.000941 -0.007179 0.011442 16.00581 8.30973 8.60644 -0.005678 -0.000440 0.005908 16.60620 5.93275 8.68811 0.007804 0.010960 -0.002354 18.37571 8.66941 10.04084 0.000735 -0.002500 -0.001068 18.98926 7.11551 10.01403 -0.001156 0.003842 0.000787 19.06469 5.37160 4.36390 -0.002429 -0.000712 -0.002179 18.61216 4.39448 5.64657 -0.001109 -0.004669 -0.006214 ----------------------------------------------------------------------------------- total drift: -0.005644 -0.010659 0.001779 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4684966851 eV energy without entropy= -383.5187252179 energy(sigma->0) = -383.48523953 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.673 1.509 0.017 2.199 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.672 0.959 0.318 1.949 9 0.678 0.962 0.266 1.905 10 0.679 0.987 0.241 1.907 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.950 14 0.673 0.965 0.274 1.913 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.954 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.201 25 0.974 2.195 0.006 3.175 26 0.964 2.235 0.014 3.212 27 0.965 2.236 0.014 3.215 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 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 0.166 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 0.165 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.03 91.92 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): 732.132 User time (sec): 657.619 System time (sec): 74.513 Elapsed time (sec): 734.178 Maximum memory used (kb): 1307820. Average memory used (kb): N/A Minor page faults: 423573 Major page faults: 0 Voluntary context switches: 12886