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 22:40:56 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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.551 0.581 0.491- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.608 0.575 0.442- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.279 0.524 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.268- 41 0.97 8 1.67 21 0.606 0.583 0.333- 54 0.98 12 1.65 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.343 0.460 0.566- 48 1.02 49 1.02 11 1.73 27 0.469 0.555 0.364- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.544 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.294- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.359 0.491 0.610- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.475 0.577 0.424- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.564- 5 1.10 56 0.529 0.544 0.460- 5 1.10 57 0.536 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.751 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.494- 14 1.49 65 0.532 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212829660 0.527273690 0.322379300 0.264795300 0.397110390 0.273518490 0.134597080 0.456070860 0.223628400 0.647367070 0.638530250 0.490325380 0.550779340 0.580832440 0.491430180 0.597424620 0.775618300 0.490173460 0.266771050 0.490308400 0.280529180 0.166124080 0.535798460 0.241409120 0.358214560 0.539485630 0.356595520 0.447405580 0.475055290 0.357393630 0.372573980 0.422393460 0.481030990 0.607875300 0.574690210 0.442395340 0.644999370 0.725167440 0.445458890 0.638185720 0.422072040 0.438768920 0.573295700 0.320677010 0.368377780 0.568192510 0.366584370 0.563397690 0.279394570 0.523521440 0.182789070 0.306714910 0.510575870 0.351547590 0.190626970 0.561591860 0.147105260 0.130778390 0.596966040 0.268238530 0.605607530 0.582968150 0.332744570 0.627559720 0.499932070 0.466662950 0.640678500 0.714434290 0.335006690 0.692645500 0.766523580 0.461134860 0.392961160 0.476578820 0.398230020 0.343461640 0.460225470 0.566436180 0.469372580 0.554784530 0.363574600 0.592851710 0.369879300 0.456894890 0.603393800 0.385336660 0.650344660 0.608343740 0.257986300 0.331118200 0.201211340 0.498680830 0.380886190 0.220643790 0.578112220 0.346581370 0.253812460 0.543508350 0.152047830 0.259639900 0.374176410 0.339406510 0.296521430 0.378137970 0.246721280 0.238019550 0.380014220 0.228806190 0.108074890 0.462232020 0.173579870 0.119064280 0.438305800 0.285799200 0.157004870 0.416272230 0.200002060 0.172149840 0.584703180 0.103864880 0.102401730 0.584588970 0.294346370 0.374612610 0.559474390 0.266661260 0.357082930 0.598371370 0.417685450 0.471419210 0.422625350 0.410014040 0.449509200 0.457728230 0.260579920 0.341089280 0.373222540 0.440771190 0.412042040 0.388157620 0.520346880 0.311838400 0.476685840 0.555502530 0.359485190 0.490590160 0.610468170 0.492239610 0.569702960 0.317522730 0.475192620 0.576913050 0.423537170 0.643227290 0.640070760 0.563402000 0.681427620 0.619706060 0.477866180 0.617908150 0.625331770 0.310941980 0.550956030 0.570860470 0.563567420 0.528702250 0.543888430 0.459650150 0.536354110 0.630809260 0.480603190 0.596678420 0.826056850 0.460801570 0.599489120 0.781142740 0.563104410 0.565362580 0.751450600 0.474972990 0.648730590 0.751809800 0.297053700 0.692974750 0.801574030 0.505751230 0.649733010 0.417007020 0.342040450 0.677364110 0.401687420 0.493556250 0.531524600 0.288646130 0.401270220 0.565137980 0.363531260 0.288802210 0.531008700 0.415975510 0.569574190 0.550974870 0.297183770 0.575100120 0.609976460 0.433926900 0.665305870 0.630404630 0.356226120 0.663432610 0.632964750 0.269034530 0.286871350 0.617901040 0.220207180 0.372368610 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) 0.21282966 0.52727369 0.32237930 0.26479530 0.39711039 0.27351849 0.13459708 0.45607086 0.22362840 0.64736707 0.63853025 0.49032538 0.55077934 0.58083244 0.49143018 0.59742462 0.77561830 0.49017346 0.26677105 0.49030840 0.28052918 0.16612408 0.53579846 0.24140912 0.35821456 0.53948563 0.35659552 0.44740558 0.47505529 0.35739363 0.37257398 0.42239346 0.48103099 0.60787530 0.57469021 0.44239534 0.64499937 0.72516744 0.44545889 0.63818572 0.42207204 0.43876892 0.57329570 0.32067701 0.36837778 0.56819251 0.36658437 0.56339769 0.27939457 0.52352144 0.18278907 0.30671491 0.51057587 0.35154759 0.19062697 0.56159186 0.14710526 0.13077839 0.59696604 0.26823853 0.60560753 0.58296815 0.33274457 0.62755972 0.49993207 0.46666295 0.64067850 0.71443429 0.33500669 0.69264550 0.76652358 0.46113486 0.39296116 0.47657882 0.39823002 0.34346164 0.46022547 0.56643618 0.46937258 0.55478453 0.36357460 0.59285171 0.36987930 0.45689489 0.60339380 0.38533666 0.65034466 0.60834374 0.25798630 0.33111820 0.20121134 0.49868083 0.38088619 0.22064379 0.57811222 0.34658137 0.25381246 0.54350835 0.15204783 0.25963990 0.37417641 0.33940651 0.29652143 0.37813797 0.24672128 0.23801955 0.38001422 0.22880619 0.10807489 0.46223202 0.17357987 0.11906428 0.43830580 0.28579920 0.15700487 0.41627223 0.20000206 0.17214984 0.58470318 0.10386488 0.10240173 0.58458897 0.29434637 0.37461261 0.55947439 0.26666126 0.35708293 0.59837137 0.41768545 0.47141921 0.42262535 0.41001404 0.44950920 0.45772823 0.26057992 0.34108928 0.37322254 0.44077119 0.41204204 0.38815762 0.52034688 0.31183840 0.47668584 0.55550253 0.35948519 0.49059016 0.61046817 0.49223961 0.56970296 0.31752273 0.47519262 0.57691305 0.42353717 0.64322729 0.64007076 0.56340200 0.68142762 0.61970606 0.47786618 0.61790815 0.62533177 0.31094198 0.55095603 0.57086047 0.56356742 0.52870225 0.54388843 0.45965015 0.53635411 0.63080926 0.48060319 0.59667842 0.82605685 0.46080157 0.59948912 0.78114274 0.56310441 0.56536258 0.75145060 0.47497299 0.64873059 0.75180980 0.29705370 0.69297475 0.80157403 0.50575123 0.64973301 0.41700702 0.34204045 0.67736411 0.40168742 0.49355625 0.53152460 0.28864613 0.40127022 0.56513798 0.36353126 0.28880221 0.53100870 0.41597551 0.56957419 0.55097487 0.29718377 0.57510012 0.60997646 0.43392690 0.66530587 0.63040463 0.35622612 0.66343261 0.63296475 0.26903453 0.28687135 0.61790104 0.22020718 0.37236861 position of ions in cartesian coordinates (Angst): 6.38488980 10.54547380 4.83568950 7.94385900 7.94220780 4.10277735 4.03791240 9.12141720 3.35442600 19.42101210 12.77060500 7.35488070 16.52338020 11.61664880 7.37145270 17.92273860 15.51236600 7.35260190 8.00313150 9.80616800 4.20793770 4.98372240 10.71596920 3.62113680 10.74643680 10.78971260 5.34893280 13.42216740 9.50110580 5.36090445 11.17721940 8.44786920 7.21546485 18.23625900 11.49380420 6.63593010 19.34998110 14.50334880 6.68188335 19.14557160 8.44144080 6.58153380 17.19887100 6.41354020 5.52566670 17.04577530 7.33168740 8.45096535 8.38183710 10.47042880 2.74183605 9.20144730 10.21151740 5.27321385 5.71880910 11.23183720 2.20657890 3.92335170 11.93932080 4.02357795 18.16822590 11.65936300 4.99116855 18.82679160 9.99864140 6.99994425 19.22035500 14.28868580 5.02510035 20.77936500 15.33047160 6.91702290 11.78883480 9.53157640 5.97345030 10.30384920 9.20450940 8.49654270 14.08117740 11.09569060 5.45361900 17.78555130 7.39758600 6.85342335 18.10181400 7.70673320 9.75516990 18.25031220 5.15972600 4.96677300 6.03634020 9.97361660 5.71329285 6.61931370 11.56224440 5.19872055 7.61437380 10.87016700 2.28071745 7.78919700 7.48352820 5.09109765 8.89564290 7.56275940 3.70081920 7.14058650 7.60028440 3.43209285 3.24224670 9.24464040 2.60369805 3.57192840 8.76611600 4.28698800 4.71014610 8.32544460 3.00003090 5.16449520 11.69406360 1.55797320 3.07205190 11.69177940 4.41519555 11.23837830 11.18948780 3.99991890 10.71248790 11.96742740 6.26528175 14.14257630 8.45250700 6.15021060 13.48527600 9.15456460 3.90869880 10.23267840 7.46445080 6.61156785 12.36126120 7.76315240 7.80520320 9.35515200 9.53371680 8.33253795 10.78455570 9.81180320 9.15702255 14.76718830 11.39405920 4.76284095 14.25577860 11.53826100 6.35305755 19.29681870 12.80141520 8.45103000 20.44282860 12.39412120 7.16799270 18.53724450 12.50663540 4.66412970 16.52868090 11.41720940 8.45351130 15.86106750 10.87776860 6.89475225 16.09062330 12.61618520 7.20904785 17.90035260 16.52113700 6.91202355 17.98467360 15.62285480 8.44656615 16.96087740 15.02901200 7.12459485 19.46191770 15.03619600 4.45580550 20.78924250 16.03148060 7.58626845 19.49199030 8.34014040 5.13060675 20.32092330 8.03374840 7.40334375 15.94573800 5.77292260 6.01905330 16.95413940 7.27062520 4.33203315 15.93026100 8.31951020 8.54361285 16.52924610 5.94367540 8.62650180 18.29929380 8.67853800 9.97958805 18.91213890 7.12452240 9.95148915 18.98894250 5.38069060 4.30307025 18.53703120 4.40414360 5.58552915 -------------------------------------------------------------------------------------------------------- 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 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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 2398 Maximum index for augmentation-charges 1418 (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) : 0.1450146E+04 (-0.4420748E+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 = 14623.62997727 -Hartree energ DENC = -20141.28585793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06602922 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01026288 eigenvalues EBANDS = -1102.12397365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.14638997 eV energy without entropy = 1450.13612709 energy(sigma->0) = 1450.14296901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217416E+04 (-0.1142779E+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 = 14623.62997727 -Hartree energ DENC = -20141.28585793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06602922 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06032265 eigenvalues EBANDS = -2319.59011200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.73031140 eV energy without entropy = 232.66998874 energy(sigma->0) = 232.71020384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5974137E+03 (-0.5941111E+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 = 14623.62997727 -Hartree energ DENC = -20141.28585793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06602922 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02149394 eigenvalues EBANDS = -2916.96502285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.68342818 eV energy without entropy = -364.70492211 energy(sigma->0) = -364.69059282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6851339E+02 (-0.6827627E+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 = 14623.62997727 -Hartree energ DENC = -20141.28585793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06602922 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03918693 eigenvalues EBANDS = -2985.49610484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.19681717 eV energy without entropy = -433.23600410 energy(sigma->0) = -433.20987948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1506815E+01 (-0.1504032E+01) number of electron 184.0000124 magnetization augmentation part 8.2870479 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44203E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20141.28585793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.06602922 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949884 eigenvalues EBANDS = -2987.00323213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.70363256 eV energy without entropy = -434.74313139 energy(sigma->0) = -434.71679884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4579748E+02 (-0.1479408E+02) number of electron 184.0000101 magnetization augmentation part 6.3914410 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20569.37835740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.32076890 PAW double counting = 10120.80727309 -9975.31388379 entropy T*S EENTRO = 0.04890922 eigenvalues EBANDS = -2533.26254514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.90615224 eV energy without entropy = -388.95506146 energy(sigma->0) = -388.92245531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3424684E+01 (-0.1345643E+01) number of electron 184.0000100 magnetization augmentation part 6.1008593 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 1.2862 1.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20711.87586992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.47903701 PAW double counting = 15011.19350909 -14866.41770219 entropy T*S EENTRO = 0.02941123 eigenvalues EBANDS = -2394.76153607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.48146799 eV energy without entropy = -385.51087922 energy(sigma->0) = -385.49127174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1454356E+01 (-0.2346199E+00) number of electron 184.0000102 magnetization augmentation part 6.1961767 magnetization Broyden mixing: rms(total) = 0.43545E+00 rms(broyden)= 0.43538E+00 rms(prec ) = 0.45464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 2.2679 1.0729 1.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20785.62055983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.45002621 PAW double counting = 17229.31298797 -17084.75157379 entropy T*S EENTRO = 0.03245133 eigenvalues EBANDS = -2323.32212666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.02711190 eV energy without entropy = -384.05956323 energy(sigma->0) = -384.03792901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5446789E+00 (-0.1513742E+00) number of electron 184.0000102 magnetization augmentation part 6.1687091 magnetization Broyden mixing: rms(total) = 0.12692E+00 rms(broyden)= 0.12678E+00 rms(prec ) = 0.14525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 2.2874 1.1185 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20868.22974375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.60993916 PAW double counting = 18916.98233017 -18772.72945912 entropy T*S EENTRO = 0.01688215 eigenvalues EBANDS = -2244.00406450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48243302 eV energy without entropy = -383.49931518 energy(sigma->0) = -383.48806041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8102600E-01 (-0.1560792E-01) number of electron 184.0000102 magnetization augmentation part 6.1597811 magnetization Broyden mixing: rms(total) = 0.95961E-01 rms(broyden)= 0.95918E-01 rms(prec ) = 0.11297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 2.2704 1.2057 0.9630 1.0324 1.0324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20886.01225091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06909330 PAW double counting = 18981.52200841 -18837.23882981 entropy T*S EENTRO = 0.03905278 eigenvalues EBANDS = -2226.65216366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40140703 eV energy without entropy = -383.44045980 energy(sigma->0) = -383.41442462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1943039E-01 (-0.1943920E-01) number of electron 184.0000101 magnetization augmentation part 6.1595746 magnetization Broyden mixing: rms(total) = 0.87418E-01 rms(broyden)= 0.87220E-01 rms(prec ) = 0.10168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 2.2264 1.5015 1.0337 1.0337 0.7577 0.7577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20901.40621248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34028850 PAW double counting = 18989.67989504 -18845.34340109 entropy T*S EENTRO = 0.03747541 eigenvalues EBANDS = -2211.56170488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38197664 eV energy without entropy = -383.41945205 energy(sigma->0) = -383.39446844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2352069E-01 (-0.1707874E-01) number of electron 184.0000102 magnetization augmentation part 6.1555464 magnetization Broyden mixing: rms(total) = 0.78873E-01 rms(broyden)= 0.78627E-01 rms(prec ) = 0.92937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0788 2.2558 1.4149 0.9855 0.9855 0.8148 0.8148 0.2801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20911.73236459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54551861 PAW double counting = 18990.89326385 -18846.53312158 entropy T*S EENTRO = 0.04450741 eigenvalues EBANDS = -2201.44794250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35845594 eV energy without entropy = -383.40296335 energy(sigma->0) = -383.37329174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9241417E-02 (-0.2796510E-02) number of electron 184.0000102 magnetization augmentation part 6.1529622 magnetization Broyden mixing: rms(total) = 0.42930E-01 rms(broyden)= 0.42861E-01 rms(prec ) = 0.57534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1599 2.2470 2.2470 1.0757 1.0757 0.8348 0.8348 0.5218 0.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20913.63747624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58500659 PAW double counting = 18995.40041234 -18851.03909136 entropy T*S EENTRO = 0.04222631 eigenvalues EBANDS = -2199.57197503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34921452 eV energy without entropy = -383.39144084 energy(sigma->0) = -383.36328996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1415147E-01 (-0.2327402E-02) number of electron 184.0000102 magnetization augmentation part 6.1546110 magnetization Broyden mixing: rms(total) = 0.26355E-01 rms(broyden)= 0.26251E-01 rms(prec ) = 0.37101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2240 2.6773 2.6773 1.0721 1.0721 0.9954 0.8464 0.8464 0.4146 0.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20935.48389238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90604961 PAW double counting = 18962.78409941 -18818.35947533 entropy T*S EENTRO = 0.04272003 eigenvalues EBANDS = -2178.09624726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33506306 eV energy without entropy = -383.37778309 energy(sigma->0) = -383.34930307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1744970E-02 (-0.1094587E-02) number of electron 184.0000102 magnetization augmentation part 6.1515059 magnetization Broyden mixing: rms(total) = 0.32027E-01 rms(broyden)= 0.32001E-01 rms(prec ) = 0.38194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 3.0910 2.5943 1.0047 1.0047 1.1128 1.1128 0.9107 0.5496 0.5496 0.4472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20950.40382805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13148537 PAW double counting = 18948.25215693 -18803.80317475 entropy T*S EENTRO = 0.04427838 eigenvalues EBANDS = -2163.42591884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33331809 eV energy without entropy = -383.37759647 energy(sigma->0) = -383.34807755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7746182E-02 (-0.1333178E-02) number of electron 184.0000102 magnetization augmentation part 6.1491101 magnetization Broyden mixing: rms(total) = 0.24520E-01 rms(broyden)= 0.24403E-01 rms(prec ) = 0.29414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2215 3.2694 2.5394 1.0370 1.0370 1.1726 1.1726 1.0038 0.6685 0.5197 0.5197 0.4969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20960.28630132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22083025 PAW double counting = 18925.25379057 -18780.79527870 entropy T*S EENTRO = 0.04527919 eigenvalues EBANDS = -2153.65106712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34106427 eV energy without entropy = -383.38634346 energy(sigma->0) = -383.35615733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6706712E-02 (-0.6845600E-03) number of electron 184.0000102 magnetization augmentation part 6.1487484 magnetization Broyden mixing: rms(total) = 0.15976E-01 rms(broyden)= 0.15934E-01 rms(prec ) = 0.19386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2206 3.5964 2.4593 1.3981 1.1767 1.1767 0.9642 0.9642 0.8364 0.5257 0.5257 0.5118 0.5118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20965.34931190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26565900 PAW double counting = 18921.95593873 -18777.49785733 entropy T*S EENTRO = 0.04569458 eigenvalues EBANDS = -2148.63957692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34777098 eV energy without entropy = -383.39346556 energy(sigma->0) = -383.36300251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5516445E-02 (-0.2044993E-03) number of electron 184.0000102 magnetization augmentation part 6.1480824 magnetization Broyden mixing: rms(total) = 0.18848E-01 rms(broyden)= 0.18833E-01 rms(prec ) = 0.21817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 4.1851 2.4422 2.1397 1.0400 1.0400 1.1540 1.0066 1.0066 0.7694 0.7694 0.4715 0.4715 0.4223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20969.47585793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30061507 PAW double counting = 18920.44430026 -18775.98614875 entropy T*S EENTRO = 0.04621614 eigenvalues EBANDS = -2144.55409508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35328742 eV energy without entropy = -383.39950356 energy(sigma->0) = -383.36869280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8916443E-02 (-0.2343351E-03) number of electron 184.0000102 magnetization augmentation part 6.1482841 magnetization Broyden mixing: rms(total) = 0.96600E-02 rms(broyden)= 0.96389E-02 rms(prec ) = 0.11430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 4.8946 2.4779 2.3642 1.0554 1.0554 1.1620 1.0122 1.0122 0.8827 0.8827 0.5571 0.4949 0.4949 0.4249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20975.22326104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32427457 PAW double counting = 18916.27687927 -18771.81725629 entropy T*S EENTRO = 0.04791373 eigenvalues EBANDS = -2138.84243698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36220387 eV energy without entropy = -383.41011760 energy(sigma->0) = -383.37817511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5647676E-02 (-0.1427607E-03) number of electron 184.0000101 magnetization augmentation part 6.1488218 magnetization Broyden mixing: rms(total) = 0.93920E-02 rms(broyden)= 0.93581E-02 rms(prec ) = 0.11313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 4.8596 2.4941 2.3349 1.0564 1.0564 1.1792 0.9995 0.9995 0.8966 0.8966 0.5928 0.4896 0.4896 0.4264 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20977.78975838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32850817 PAW double counting = 18914.76424551 -18770.30245328 entropy T*S EENTRO = 0.04984267 eigenvalues EBANDS = -2136.28991909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36785154 eV energy without entropy = -383.41769421 energy(sigma->0) = -383.38446577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6312397E-04 (-0.3668713E-04) number of electron 184.0000101 magnetization augmentation part 6.1491017 magnetization Broyden mixing: rms(total) = 0.96601E-02 rms(broyden)= 0.96582E-02 rms(prec ) = 0.11559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 4.8703 2.4673 2.3622 1.0517 1.0517 1.1715 1.0113 1.0113 0.8945 0.8945 0.6228 0.4874 0.4874 0.4266 0.2293 0.0315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20977.79426158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32844403 PAW double counting = 18914.80424865 -18770.34245278 entropy T*S EENTRO = 0.04986463 eigenvalues EBANDS = -2136.28544049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36791467 eV energy without entropy = -383.41777930 energy(sigma->0) = -383.38453621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2119371E-03 (-0.9164038E-06) number of electron 184.0000101 magnetization augmentation part 6.1490820 magnetization Broyden mixing: rms(total) = 0.10285E-01 rms(broyden)= 0.10284E-01 rms(prec ) = 0.12252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1375 4.8664 2.4614 2.3640 1.0511 1.0511 1.1744 1.0067 1.0067 0.8974 0.8974 0.6172 0.4884 0.4884 0.4255 0.2123 0.2123 0.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20977.86570031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32930053 PAW double counting = 18915.59637305 -18771.13474767 entropy T*S EENTRO = 0.04988150 eigenvalues EBANDS = -2136.21491658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36812660 eV energy without entropy = -383.41800811 energy(sigma->0) = -383.38475377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.2146585E-03 (-0.2101257E-05) number of electron 184.0000101 magnetization augmentation part 6.1490210 magnetization Broyden mixing: rms(total) = 0.95462E-02 rms(broyden)= 0.95461E-02 rms(prec ) = 0.11456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 4.9092 2.4885 2.3638 0.7678 1.0561 1.0561 1.1842 1.0108 1.0108 0.8938 0.8938 0.5826 0.4933 0.4933 0.4239 0.4239 0.3291 0.3291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20977.88727900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32963033 PAW double counting = 18916.92157181 -18772.46019398 entropy T*S EENTRO = 0.04982104 eigenvalues EBANDS = -2136.19357433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36834126 eV energy without entropy = -383.41816230 energy(sigma->0) = -383.38494828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) : 0.5262359E-04 (-0.2616877E-06) number of electron 184.0000101 magnetization augmentation part 6.1490463 magnetization Broyden mixing: rms(total) = 0.97177E-02 rms(broyden)= 0.97177E-02 rms(prec ) = 0.11642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0901 4.9046 2.4867 2.3583 1.0564 1.0564 1.1826 1.0119 1.0119 0.8938 0.8938 0.6312 0.5881 0.4900 0.4900 0.4311 0.4311 0.3204 0.3204 0.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20977.88499162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32954952 PAW double counting = 18916.54211451 -18772.08067620 entropy T*S EENTRO = 0.04982366 eigenvalues EBANDS = -2136.19579136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36828864 eV energy without entropy = -383.41811230 energy(sigma->0) = -383.38489652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8178194E-03 (-0.1182721E-04) number of electron 184.0000101 magnetization augmentation part 6.1487941 magnetization Broyden mixing: rms(total) = 0.98613E-02 rms(broyden)= 0.98605E-02 rms(prec ) = 0.11553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 5.0166 2.6287 2.4249 1.9748 1.9748 1.2604 1.0858 1.0858 1.0022 1.0022 0.8719 0.8719 0.6922 0.6922 0.4068 0.4068 0.4730 0.4730 0.4369 0.3865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20978.01176469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33127412 PAW double counting = 18920.90000799 -18776.43910253 entropy T*S EENTRO = 0.04984513 eigenvalues EBANDS = -2136.07104934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36910646 eV energy without entropy = -383.41895159 energy(sigma->0) = -383.38572150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7596257E-02 (-0.7608833E-03) number of electron 184.0000102 magnetization augmentation part 6.1470830 magnetization Broyden mixing: rms(total) = 0.43669E-01 rms(broyden)= 0.43659E-01 rms(prec ) = 0.44654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 5.0347 2.4298 2.4298 2.6119 2.4180 1.3181 1.0748 1.0748 1.0319 1.0319 0.4076 0.4076 0.8464 0.8464 0.6777 0.6777 0.4395 0.4671 0.4671 0.4540 0.4540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20979.73167629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34592381 PAW double counting = 18952.39544545 -18807.94103233 entropy T*S EENTRO = 0.05008565 eigenvalues EBANDS = -2134.36713188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37670272 eV energy without entropy = -383.42678836 energy(sigma->0) = -383.39339793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2897368E-02 (-0.1584546E-03) number of electron 184.0000102 magnetization augmentation part 6.1473732 magnetization Broyden mixing: rms(total) = 0.57851E-01 rms(broyden)= 0.57850E-01 rms(prec ) = 0.58962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2383 4.9719 2.5842 2.5842 2.5847 2.3955 1.3149 1.0735 1.0735 1.0290 1.0290 0.4083 0.4083 0.8470 0.8470 0.6828 0.6828 0.4856 0.4856 0.4725 0.4725 0.4380 0.3716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.20759144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35056912 PAW double counting = 18966.16593825 -18821.71327487 entropy T*S EENTRO = 0.05040643 eigenvalues EBANDS = -2133.89733043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37960008 eV energy without entropy = -383.43000651 energy(sigma->0) = -383.39640223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7237867E-03 (-0.1732075E-04) number of electron 184.0000102 magnetization augmentation part 6.1471651 magnetization Broyden mixing: rms(total) = 0.61935E-01 rms(broyden)= 0.61935E-01 rms(prec ) = 0.63113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 4.9270 2.6718 2.6718 2.5524 2.4629 0.6275 1.3002 1.0725 1.0725 1.0314 1.0314 0.4087 0.4087 0.8371 0.8371 0.6827 0.6827 0.6852 0.6852 0.4735 0.4735 0.4349 0.4199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.29568389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35330299 PAW double counting = 18970.05756893 -18825.60576598 entropy T*S EENTRO = 0.05038704 eigenvalues EBANDS = -2133.81181583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38032387 eV energy without entropy = -383.43071091 energy(sigma->0) = -383.39711955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1592919E-02 (-0.3638545E-04) number of electron 184.0000102 magnetization augmentation part 6.1468503 magnetization Broyden mixing: rms(total) = 0.68629E-01 rms(broyden)= 0.68628E-01 rms(prec ) = 0.69976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 5.0120 3.4637 3.4637 2.5563 2.4660 1.1980 1.1980 1.3227 1.0851 1.0851 1.0366 1.0366 0.4090 0.4090 0.7881 0.7881 0.7990 0.7990 0.6596 0.6596 0.4736 0.4736 0.4374 0.4374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.46363461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35548634 PAW double counting = 18975.82416998 -18831.37345549 entropy T*S EENTRO = 0.05035135 eigenvalues EBANDS = -2133.64651721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38191679 eV energy without entropy = -383.43226813 energy(sigma->0) = -383.39870057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3568141E-02 (-0.1812206E-03) number of electron 184.0000102 magnetization augmentation part 6.1458622 magnetization Broyden mixing: rms(total) = 0.90626E-01 rms(broyden)= 0.90625E-01 rms(prec ) = 0.92243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5898 6.8678 6.8678 4.6059 2.6865 2.4593 1.2895 1.2895 1.3422 1.0651 1.0651 1.0318 1.0318 0.4090 0.4090 0.9635 0.9635 0.8297 0.8297 0.6620 0.6620 0.5791 0.4738 0.4738 0.4436 0.4436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20981.05902917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36790277 PAW double counting = 18991.95715561 -18847.51073015 entropy T*S EENTRO = 0.05057792 eigenvalues EBANDS = -2133.06304478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38548493 eV energy without entropy = -383.43606285 energy(sigma->0) = -383.40234424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1606348E-01 (-0.1725904E-02) number of electron 184.0000102 magnetization augmentation part 6.1422292 magnetization Broyden mixing: rms(total) = 0.16276E+00 rms(broyden)= 0.16275E+00 rms(prec ) = 0.16517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 5.6905 4.5761 4.5761 3.3205 2.4109 1.1240 1.1240 1.4514 1.1751 1.1751 1.1991 1.1991 0.4090 0.4090 0.9917 0.9917 0.8318 0.8318 0.7353 0.7353 0.7340 0.5742 0.4737 0.4737 0.4419 0.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20983.05645358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40938108 PAW double counting = 19055.51401955 -18911.08230590 entropy T*S EENTRO = 0.05120526 eigenvalues EBANDS = -2131.10907768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40154841 eV energy without entropy = -383.45275367 energy(sigma->0) = -383.41861683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.8076380E-02 (-0.5127051E-03) number of electron 184.0000102 magnetization augmentation part 6.1439603 magnetization Broyden mixing: rms(total) = 0.12769E+00 rms(broyden)= 0.12769E+00 rms(prec ) = 0.12963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 6.2084 4.6080 4.6080 3.2372 2.4390 1.0715 1.0715 1.4475 1.1725 1.1725 1.1892 1.1892 0.4090 0.4090 0.9308 0.9308 0.8506 0.8506 0.7592 0.7592 0.6223 0.5771 0.4736 0.4736 0.4359 0.4359 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20982.67826655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38871693 PAW double counting = 19032.72533901 -18888.28721781 entropy T*S EENTRO = 0.05106476 eigenvalues EBANDS = -2131.46479123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39347203 eV energy without entropy = -383.44453679 energy(sigma->0) = -383.41049361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1527764E-02 (-0.8915287E-04) number of electron 184.0000102 magnetization augmentation part 6.1441312 magnetization Broyden mixing: rms(total) = 0.11852E+00 rms(broyden)= 0.11852E+00 rms(prec ) = 0.12031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 6.5543 4.2413 4.2413 3.2643 2.3791 1.5394 1.0241 1.0241 1.1532 1.1532 1.1812 1.1812 0.4090 0.4090 0.9204 0.9204 0.8693 0.8693 0.7399 0.7399 0.6325 0.6325 0.5843 0.5843 0.4739 0.4739 0.4409 0.4409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20982.58198387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38450305 PAW double counting = 19025.98648165 -18881.54734475 entropy T*S EENTRO = 0.05101867 eigenvalues EBANDS = -2131.55630186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39194426 eV energy without entropy = -383.44296293 energy(sigma->0) = -383.40895049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1009426E-02 (-0.2466385E-04) number of electron 184.0000102 magnetization augmentation part 6.1442944 magnetization Broyden mixing: rms(total) = 0.11171E+00 rms(broyden)= 0.11171E+00 rms(prec ) = 0.11338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3850 6.8704 3.5710 3.5710 3.2870 2.3142 1.1808 1.1808 1.6321 1.4350 1.4350 1.1307 1.1307 1.1683 1.1683 0.4090 0.4090 0.8603 0.8603 0.8646 0.8646 0.6982 0.6982 0.4736 0.4736 0.5387 0.5252 0.5252 0.4450 0.4450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20982.50268971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38004596 PAW double counting = 19019.95186468 -18875.51124521 entropy T*S EENTRO = 0.05090639 eigenvalues EBANDS = -2131.63149981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39093484 eV energy without entropy = -383.44184123 energy(sigma->0) = -383.40790363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.2881540E-02 (-0.1554987E-03) number of electron 184.0000102 magnetization augmentation part 6.1452381 magnetization Broyden mixing: rms(total) = 0.92331E-01 rms(broyden)= 0.92330E-01 rms(prec ) = 0.93789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 7.1065 3.6991 3.6991 3.7713 2.1625 2.1625 1.2483 1.2483 1.4558 1.4558 1.1790 1.1790 1.1406 1.1406 0.4090 0.4090 0.9082 0.9082 0.8515 0.8515 0.8261 0.7217 0.7217 0.5870 0.4420 0.4420 0.4738 0.4738 0.4674 0.4674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20982.19176339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36759997 PAW double counting = 19000.78093789 -18856.33598186 entropy T*S EENTRO = 0.05086442 eigenvalues EBANDS = -2131.93139321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38805330 eV energy without entropy = -383.43891772 energy(sigma->0) = -383.40500811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2738665E-02 (-0.4264305E-03) number of electron 184.0000102 magnetization augmentation part 6.1459468 magnetization Broyden mixing: rms(total) = 0.65646E-01 rms(broyden)= 0.65643E-01 rms(prec ) = 0.66637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 7.0974 3.7975 3.7975 3.6827 2.0922 2.0922 1.2504 1.2504 1.5118 1.5118 1.1717 1.1717 1.1407 1.1407 0.4090 0.4090 0.8983 0.8983 0.8517 0.8517 0.8294 0.7220 0.7220 0.5925 0.4421 0.4421 0.4738 0.4738 0.4785 0.4785 0.0838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20981.82745414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35168224 PAW double counting = 18976.22327155 -18831.77364344 entropy T*S EENTRO = 0.05033145 eigenvalues EBANDS = -2132.28118517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38531463 eV energy without entropy = -383.43564609 energy(sigma->0) = -383.40209179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8512799E-03 (-0.7194527E-04) number of electron 184.0000102 magnetization augmentation part 6.1461343 magnetization Broyden mixing: rms(total) = 0.54755E-01 rms(broyden)= 0.54755E-01 rms(prec ) = 0.55639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 7.1929 3.9469 3.9469 3.7081 2.2005 2.2005 1.2451 1.2451 1.4969 1.4969 1.1693 1.1693 1.1223 1.1223 0.4090 0.4090 0.9277 0.9277 0.8377 0.8377 0.7437 0.7263 0.7263 0.6144 0.4737 0.4737 0.4415 0.4415 0.4273 0.4273 0.3874 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20981.66040831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34687268 PAW double counting = 18967.48252527 -18823.03110764 entropy T*S EENTRO = 0.05045870 eigenvalues EBANDS = -2132.44448692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38446335 eV energy without entropy = -383.43492205 energy(sigma->0) = -383.40128292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.7027338E-03 (-0.9374482E-04) number of electron 184.0000102 magnetization augmentation part 6.1467288 magnetization Broyden mixing: rms(total) = 0.40713E-01 rms(broyden)= 0.40712E-01 rms(prec ) = 0.41374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 7.4127 4.9225 4.9225 4.2637 2.4476 2.4476 1.1858 1.1858 1.1980 1.1980 1.1817 1.1817 1.2911 1.2911 0.4090 0.4090 0.9988 0.9988 1.0764 0.9039 0.9039 0.7985 0.7985 0.7179 0.7179 0.5669 0.4737 0.4737 0.5226 0.5226 0.4428 0.4428 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20981.40487184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33671422 PAW double counting = 18955.13685988 -18810.68217728 entropy T*S EENTRO = 0.05035193 eigenvalues EBANDS = -2132.69232040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38376062 eV energy without entropy = -383.43411255 energy(sigma->0) = -383.40054460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5512562E-03 (-0.3939361E-03) number of electron 184.0000101 magnetization augmentation part 6.1482363 magnetization Broyden mixing: rms(total) = 0.97074E-02 rms(broyden)= 0.96892E-02 rms(prec ) = 0.98335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 7.7468 5.2288 5.2288 4.7759 2.4630 2.4630 1.5787 1.5787 1.1884 1.1884 1.3424 1.1314 1.1314 0.4090 0.4090 1.1374 1.1374 1.0086 1.0086 0.8342 0.8342 0.7626 0.7626 0.7366 0.7366 0.6466 0.4737 0.4737 0.5433 0.5433 0.5462 0.4429 0.4429 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.84349964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31583175 PAW double counting = 18930.72669331 -18786.26515689 entropy T*S EENTRO = 0.05041920 eigenvalues EBANDS = -2133.23917996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38320936 eV energy without entropy = -383.43362856 energy(sigma->0) = -383.40001576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3742110E-03 (-0.5068872E-04) number of electron 184.0000101 magnetization augmentation part 6.1482093 magnetization Broyden mixing: rms(total) = 0.40274E-02 rms(broyden)= 0.40188E-02 rms(prec ) = 0.42695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 7.7427 5.3166 5.3166 4.7454 2.4557 2.4557 1.8368 1.8368 1.1898 1.1898 1.1226 1.1226 1.3132 0.4090 0.4090 1.0197 1.0197 1.1097 1.1097 0.7829 0.7829 0.8368 0.8368 0.7269 0.7269 0.7179 0.5608 0.5608 0.4737 0.4737 0.5459 0.5459 0.4428 0.4428 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.72354460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31002854 PAW double counting = 18924.10121870 -18779.63828241 entropy T*S EENTRO = 0.05029832 eigenvalues EBANDS = -2133.35498500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38358358 eV energy without entropy = -383.43388190 energy(sigma->0) = -383.40034968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1739973E-03 (-0.7849048E-05) number of electron 184.0000101 magnetization augmentation part 6.1483948 magnetization Broyden mixing: rms(total) = 0.44470E-02 rms(broyden)= 0.44428E-02 rms(prec ) = 0.46669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 7.8260 5.4826 5.4826 4.7003 2.4418 2.4418 2.1251 2.1251 1.1900 1.1900 1.2643 1.2643 1.1515 1.1515 1.3050 0.4090 0.4090 1.0342 1.0342 0.9253 0.9253 0.8415 0.8415 0.6924 0.6924 0.7042 0.7042 0.5639 0.5639 0.4737 0.4737 0.5756 0.5496 0.4429 0.4429 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.70014334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30816363 PAW double counting = 18922.84570311 -18778.38219308 entropy T*S EENTRO = 0.05036800 eigenvalues EBANDS = -2133.37733876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38375757 eV energy without entropy = -383.43412557 energy(sigma->0) = -383.40054690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.2056611E-03 (-0.6300321E-05) number of electron 184.0000101 magnetization augmentation part 6.1484413 magnetization Broyden mixing: rms(total) = 0.41374E-02 rms(broyden)= 0.41349E-02 rms(prec ) = 0.42924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 7.8062 5.4492 5.4492 4.9199 2.7019 2.7019 1.9678 1.9678 1.1888 1.1888 1.3655 1.3655 1.1463 1.1463 1.1927 1.1927 0.4090 0.4090 0.9811 0.9811 1.0295 0.8149 0.8149 0.7723 0.6563 0.6563 0.6722 0.6722 0.6091 0.4737 0.4737 0.5461 0.5461 0.4429 0.4429 0.5136 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.70702402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30705176 PAW double counting = 18921.21049603 -18776.74629424 entropy T*S EENTRO = 0.05056683 eigenvalues EBANDS = -2133.37044246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38396323 eV energy without entropy = -383.43453006 energy(sigma->0) = -383.40081884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1076132E-03 (-0.4399244E-05) number of electron 184.0000101 magnetization augmentation part 6.1485006 magnetization Broyden mixing: rms(total) = 0.27766E-02 rms(broyden)= 0.27756E-02 rms(prec ) = 0.29456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 7.9161 5.3380 5.3380 5.1157 2.6662 2.6662 2.0592 2.0592 1.1882 1.1882 1.3561 1.3561 1.3404 1.1487 1.1487 0.4090 0.4090 1.0080 1.0080 0.9812 0.9812 0.8286 0.8286 0.6369 0.6369 0.7056 0.7056 0.7234 0.6019 0.6019 0.4737 0.4737 0.5760 0.5760 0.5799 0.4429 0.4429 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.76152819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30763415 PAW double counting = 18922.58275923 -18778.11881403 entropy T*S EENTRO = 0.05060348 eigenvalues EBANDS = -2133.31640836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38407085 eV energy without entropy = -383.43467433 energy(sigma->0) = -383.40093867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4436411E-04 (-0.4118634E-05) number of electron 184.0000101 magnetization augmentation part 6.1483182 magnetization Broyden mixing: rms(total) = 0.23656E-02 rms(broyden)= 0.23650E-02 rms(prec ) = 0.24964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 8.1344 5.3301 5.3301 5.4906 2.8281 2.6084 2.0084 2.0084 1.1885 1.1885 1.3614 1.3614 1.3623 1.1556 1.1556 0.4090 0.4090 1.1714 1.0541 1.0541 0.9173 0.9173 0.9176 0.7901 0.7901 0.6720 0.6720 0.7897 0.6933 0.6933 0.5578 0.5578 0.4737 0.4737 0.5719 0.5340 0.4429 0.4429 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.83712035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31001962 PAW double counting = 18925.53562314 -18781.07240828 entropy T*S EENTRO = 0.05052521 eigenvalues EBANDS = -2133.24243741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38411521 eV energy without entropy = -383.43464042 energy(sigma->0) = -383.40095695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6806035E-04 (-0.1523936E-05) number of electron 184.0000101 magnetization augmentation part 6.1482878 magnetization Broyden mixing: rms(total) = 0.22648E-02 rms(broyden)= 0.22635E-02 rms(prec ) = 0.22992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 8.1848 5.3569 5.3569 5.5041 2.9219 2.6852 1.9110 1.9110 2.0112 1.1891 1.1891 1.2938 1.2938 1.1422 1.1422 1.1761 1.1761 0.4090 0.4090 0.9676 0.9676 1.0016 1.0016 0.8208 0.8208 0.6453 0.6453 0.7006 0.7006 0.7051 0.7051 0.5657 0.5657 0.4737 0.4737 0.5927 0.5412 0.4429 0.4429 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.86364558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31030791 PAW double counting = 18926.09984403 -18781.63659453 entropy T*S EENTRO = 0.05050699 eigenvalues EBANDS = -2133.21628495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38418327 eV energy without entropy = -383.43469026 energy(sigma->0) = -383.40101894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4618530E-04 (-0.9280681E-06) number of electron 184.0000101 magnetization augmentation part 6.1483153 magnetization Broyden mixing: rms(total) = 0.18672E-02 rms(broyden)= 0.18655E-02 rms(prec ) = 0.19019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 8.3622 5.6460 5.3515 5.3515 3.1057 2.5780 1.9075 1.9075 1.8246 1.6077 1.6077 1.1892 1.1892 1.1392 1.1392 1.1344 1.1344 0.4090 0.4090 1.0117 1.0117 0.9616 0.9616 0.8464 0.8464 0.6484 0.6484 0.7136 0.7136 0.6831 0.6831 0.6831 0.5664 0.5664 0.4737 0.4737 0.5704 0.5395 0.4429 0.4429 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.86238649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30997611 PAW double counting = 18924.93199923 -18780.46848990 entropy T*S EENTRO = 0.05053230 eigenvalues EBANDS = -2133.21754357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38422946 eV energy without entropy = -383.43476176 energy(sigma->0) = -383.40107356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2388081E-04 (-0.2419198E-06) number of electron 184.0000101 magnetization augmentation part 6.1483219 magnetization Broyden mixing: rms(total) = 0.14726E-02 rms(broyden)= 0.14725E-02 rms(prec ) = 0.15067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 8.3154 5.7419 5.3462 5.3462 3.2692 2.5775 2.2647 2.0330 2.0330 1.1892 1.1892 1.4902 1.4902 1.3544 1.1491 1.1491 0.4090 0.4090 1.0693 1.0693 1.0439 1.0439 0.8003 0.8003 0.8518 0.8518 0.6933 0.6933 0.7489 0.7489 0.7095 0.6646 0.6646 0.4737 0.4737 0.5666 0.5666 0.4429 0.4429 0.5744 0.5370 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.86328634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30984051 PAW double counting = 18924.42533336 -18779.96175594 entropy T*S EENTRO = 0.05051861 eigenvalues EBANDS = -2133.21658641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38425334 eV energy without entropy = -383.43477195 energy(sigma->0) = -383.40109288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2065279E-04 (-0.3747137E-06) number of electron 184.0000101 magnetization augmentation part 6.1483420 magnetization Broyden mixing: rms(total) = 0.80696E-03 rms(broyden)= 0.80656E-03 rms(prec ) = 0.81998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5112 8.2976 5.8426 5.3481 5.3481 3.1175 2.6454 2.1688 2.1688 2.2081 1.6779 1.6779 1.1892 1.1892 1.1665 1.1665 0.4090 0.4090 1.1651 1.0732 1.0732 0.9557 0.9557 1.0187 1.0187 0.8316 0.8316 0.6744 0.6744 0.7550 0.7550 0.7001 0.7001 0.7157 0.7157 0.4737 0.4737 0.5636 0.5636 0.4429 0.4429 0.5768 0.5406 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.86291702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30966630 PAW double counting = 18924.04250976 -18779.57885045 entropy T*S EENTRO = 0.05050899 eigenvalues EBANDS = -2133.21687444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38427399 eV energy without entropy = -383.43478298 energy(sigma->0) = -383.40111032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1140931E-04 (-0.1503339E-06) number of electron 184.0000101 magnetization augmentation part 6.1483450 magnetization Broyden mixing: rms(total) = 0.52494E-03 rms(broyden)= 0.52490E-03 rms(prec ) = 0.53947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5549 8.3946 6.5643 5.3431 5.3431 4.3320 2.7633 2.2829 1.9346 1.9346 1.7803 1.7803 1.1892 1.1892 1.2973 1.2973 1.1310 1.1310 1.2022 1.2022 0.4090 0.4090 0.9552 0.9552 1.0065 0.8288 0.8288 0.8475 0.8475 0.6824 0.6824 0.7553 0.7154 0.7154 0.6740 0.6740 0.5662 0.5662 0.4737 0.4737 0.4429 0.4429 0.5748 0.5380 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.85926698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30943888 PAW double counting = 18923.69899483 -18779.23523643 entropy T*S EENTRO = 0.05051622 eigenvalues EBANDS = -2133.22041479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38428540 eV energy without entropy = -383.43480162 energy(sigma->0) = -383.40112414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1591514E-04 (-0.9778547E-07) number of electron 184.0000101 magnetization augmentation part 6.1483502 magnetization Broyden mixing: rms(total) = 0.36690E-03 rms(broyden)= 0.36662E-03 rms(prec ) = 0.37223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5933 8.8027 6.4871 5.0495 5.0495 4.3072 2.7197 2.0376 2.0376 1.9270 1.9270 1.2041 1.2041 1.4086 1.4086 1.2005 1.2005 0.4566 0.4566 1.0159 1.0159 0.9389 0.9389 0.7085 0.7085 0.8086 0.8086 0.2543 0.7224 0.7224 0.7673 0.7673 0.7682 0.3488 0.4766 0.4766 0.4258 0.4258 0.5991 0.5991 0.5499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.87001417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30955550 PAW double counting = 18923.76534130 -18779.30159810 entropy T*S EENTRO = 0.05051746 eigenvalues EBANDS = -2133.20978617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38430132 eV energy without entropy = -383.43481877 energy(sigma->0) = -383.40114047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3392415E-05 (-0.4136730E-07) number of electron 184.0000101 magnetization augmentation part 6.1483502 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.62997727 -Hartree energ DENC = -20980.87732866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30975158 PAW double counting = 18924.01279633 -18779.54912695 entropy T*S EENTRO = 0.05052173 eigenvalues EBANDS = -2133.20260159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38430471 eV energy without entropy = -383.43482644 energy(sigma->0) = -383.40114528 -------------------------------------------------------------------------------------------------------- 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 -57.5829 2 -57.4228 3 -57.9631 4 -57.6603 5 -57.5608 6 -58.0302 7 -93.0662 8 -93.5201 9 -93.0518 10 -92.8006 11 -92.7603 12 -93.1992 13 -93.5852 14 -93.1265 15 -92.8080 16 -92.7680 17 -79.3677 18 -79.7104 19 -80.4278 20 -80.2436 21 -79.5426 22 -79.8171 23 -80.5125 24 -80.2992 25 -71.9715 26 -72.1976 27 -72.2619 28 -71.9187 29 -72.1339 30 -72.3083 31 -41.6955 32 -41.6028 33 -43.4082 34 -41.2175 35 -41.1747 36 -41.2765 37 -41.7595 38 -41.7958 39 -41.7311 40 -44.7486 41 -44.6848 42 -39.7506 43 -39.7244 44 -39.7323 45 -39.7619 46 -39.7112 47 -39.7892 48 -42.8964 49 -42.9129 50 -42.9305 51 -43.0190 52 -41.7759 53 -41.6855 54 -43.5748 55 -41.3967 56 -41.3764 57 -41.5306 58 -41.8253 59 -41.8556 60 -41.8059 61 -44.8350 62 -44.7399 63 -39.9120 64 -39.8362 65 -39.8263 66 -39.8203 67 -39.7143 68 -39.7768 69 -42.8952 70 -42.8993 71 -43.0190 72 -43.0329 E-fermi : -5.1624 XC(G=0): -1.0293 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0724 2.00000 2 -25.0029 2.00000 3 -24.5203 2.00000 4 -24.4469 2.00000 5 -24.1800 2.00000 6 -24.0610 2.00000 7 -23.6687 2.00000 8 -23.5284 2.00000 9 -20.5338 2.00000 10 -20.4978 2.00000 11 -20.3222 2.00000 12 -20.3135 2.00000 13 -19.5371 2.00000 14 -19.5315 2.00000 15 -17.3073 2.00000 16 -17.2243 2.00000 17 -16.8268 2.00000 18 -16.6961 2.00000 19 -16.4279 2.00000 20 -16.2720 2.00000 21 -13.7233 2.00000 22 -13.5893 2.00000 23 -13.3765 2.00000 24 -13.2258 2.00000 25 -12.8045 2.00000 26 -12.7454 2.00000 27 -12.5719 2.00000 28 -12.5077 2.00000 29 -12.2716 2.00000 30 -12.1383 2.00000 31 -11.7106 2.00000 32 -11.6376 2.00000 33 -11.4246 2.00000 34 -11.3954 2.00000 35 -11.3034 2.00000 36 -11.2954 2.00000 37 -10.5626 2.00000 38 -10.5108 2.00000 39 -10.2516 2.00000 40 -10.1712 2.00000 41 -10.0260 2.00000 42 -9.9197 2.00000 43 -9.8634 2.00000 44 -9.7797 2.00000 45 -9.6676 2.00000 46 -9.6415 2.00000 47 -9.5544 2.00000 48 -9.5424 2.00000 49 -9.4414 2.00000 50 -9.3931 2.00000 51 -9.2845 2.00000 52 -9.2089 2.00000 53 -9.1688 2.00000 54 -9.0957 2.00000 55 -9.0693 2.00000 56 -8.9323 2.00000 57 -8.8170 2.00000 58 -8.7053 2.00000 59 -8.6371 2.00000 60 -8.6337 2.00000 61 -8.4717 2.00000 62 -8.4418 2.00000 63 -8.2206 2.00000 64 -8.1680 2.00000 65 -8.1074 2.00000 66 -8.0663 2.00000 67 -7.9231 2.00000 68 -7.9167 2.00000 69 -7.8695 2.00000 70 -7.7875 2.00000 71 -7.5255 2.00000 72 -7.4614 2.00000 73 -7.4387 2.00000 74 -7.3482 2.00000 75 -7.1949 2.00000 76 -7.1142 2.00000 77 -7.0567 2.00000 78 -7.0380 2.00000 79 -6.8854 2.00000 80 -6.8503 2.00000 81 -6.7812 2.00000 82 -6.7276 2.00000 83 -6.7170 2.00000 84 -6.5631 2.00000 85 -6.1039 2.00000 86 -6.0467 2.00000 87 -5.9480 2.00000 88 -5.8865 2.00000 89 -5.3746 2.06072 90 -5.3723 2.05908 91 -5.3240 1.98408 92 -5.2959 1.89611 93 -0.8337 -0.00000 94 -0.7614 -0.00000 95 -0.3706 -0.00000 96 -0.2994 -0.00000 97 -0.1914 -0.00000 98 -0.1078 -0.00000 99 -0.0461 -0.00000 100 -0.0023 -0.00000 101 0.1519 -0.00000 102 0.2562 0.00000 103 0.2864 0.00000 104 0.3441 0.00000 105 0.3862 0.00000 106 0.4127 0.00000 107 0.5280 0.00000 108 0.5470 0.00000 109 0.5704 0.00000 110 0.6179 0.00000 111 0.6627 0.00000 112 0.6736 0.00000 113 0.6782 0.00000 114 0.7067 0.00000 115 0.7508 0.00000 116 0.7827 0.00000 117 0.8078 0.00000 118 0.8228 0.00000 119 0.8450 0.00000 120 0.8609 0.00000 121 0.9141 0.00000 122 0.9221 0.00000 123 0.9429 0.00000 124 1.0538 0.00000 125 1.0712 0.00000 126 1.0827 0.00000 127 1.0964 0.00000 128 1.1200 0.00000 129 1.1621 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.241 -3.066 0.101 0.203 -0.037 0.015 0.031 -0.006 -3.066 1.326 -0.076 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4976.91690 4130.75812 5515.94212 667.38587 -456.83573 1340.62115 Hartree 6944.48934 6268.68164 7767.68970 566.53074 -385.05419 1285.74609 E(xc) -723.83796 -724.19998 -723.96242 0.27575 -0.29658 -0.02382 Local -13912.79783-12388.65135-15250.97869 -1226.28114 820.03735 -2628.09540 n-local -65.31363 -62.94365 -64.72911 -0.09479 -0.33279 -1.25703 augment 10.95193 10.19923 10.08005 -0.35283 1.46780 -0.05361 Kinetic 2746.47592 2742.28949 2722.36769 -7.21211 20.97946 3.80000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3525846 -11.1037466 -10.8279194 0.2514845 -0.0346756 0.7373858 in kB -1.8429640 -1.9766857 -1.9275830 0.0447692 -0.0061729 0.1312692 external PRESSURE = -1.9157442 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.992E+02 -.308E+02 -.107E+03 -.981E+02 0.295E+02 0.103E+03 -.117E+01 0.138E+01 0.329E+01 0.108E-03 -.941E-05 -.215E-04 0.582E+02 0.183E+03 0.280E+02 -.579E+02 -.180E+03 -.277E+02 -.309E+00 -.301E+01 -.273E+00 0.143E-03 0.120E-03 0.677E-04 0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.243E+00 0.517E-04 0.244E-04 -.206E-04 -.132E+03 -.308E+02 -.105E+03 0.129E+03 0.310E+02 0.103E+03 0.266E+01 -.192E+00 0.255E+01 -.104E-03 0.132E-04 0.127E-04 0.637E+02 -.638E+02 -.975E+02 -.610E+02 0.629E+02 0.962E+02 -.260E+01 0.872E+00 0.150E+01 -.245E-03 -.145E-03 -.108E-03 0.520E+02 -.151E+03 -.634E+02 -.498E+02 0.150E+03 0.621E+02 -.221E+01 0.166E+01 0.125E+01 -.941E-04 -.126E-03 0.797E-04 0.849E+02 0.550E+02 -.801E+00 -.871E+02 -.568E+02 -.771E+00 0.215E+01 0.181E+01 0.157E+01 0.148E-03 0.188E-04 0.191E-04 0.118E+03 0.230E+02 -.219E+02 -.118E+03 -.258E+02 0.235E+02 0.146E+00 0.287E+01 -.162E+01 -.194E-03 0.131E-03 0.317E-04 -.211E+02 -.159E+03 0.269E+02 0.227E+02 0.162E+03 -.280E+02 -.165E+01 -.243E+01 0.119E+01 0.433E-03 -.206E-03 0.127E-03 -.407E+02 0.965E+02 0.775E+02 0.422E+02 -.974E+02 -.785E+02 -.160E+01 0.969E+00 0.901E+00 -.361E-03 0.917E-04 0.148E-03 0.196E+02 0.163E+03 -.768E+02 -.198E+02 -.165E+03 0.782E+02 0.184E+00 0.216E+01 -.140E+01 -.481E-04 0.397E-03 -.311E-04 -.391E+02 -.518E+02 -.473E+02 0.374E+02 0.546E+02 0.478E+02 0.172E+01 -.275E+01 -.374E+00 -.252E-03 0.485E-03 -.629E-04 -.433E+02 -.900E+02 -.563E+02 0.413E+02 0.896E+02 0.589E+02 0.210E+01 0.417E+00 -.260E+01 0.201E-03 0.264E-03 -.242E-04 -.212E+03 0.103E+03 0.504E+02 0.214E+03 -.105E+03 -.519E+02 -.196E+01 0.225E+01 0.147E+01 0.653E-03 0.487E-03 0.213E-03 0.510E+02 0.103E+03 0.896E+02 -.528E+02 -.104E+03 -.912E+02 0.180E+01 0.352E+00 0.158E+01 -.427E-03 -.406E-03 -.567E-03 0.714E+02 0.113E+03 -.102E+03 -.728E+02 -.113E+03 0.104E+03 0.141E+01 0.182E+00 -.198E+01 -.672E-03 0.981E-04 0.893E-03 -.844E+02 -.656E+02 0.261E+03 0.120E+03 0.631E+02 -.272E+03 -.361E+02 0.249E+01 0.104E+02 0.887E-04 -.605E-04 0.250E-03 0.780E+02 -.557E+02 -.104E+03 -.849E+02 0.528E+02 0.121E+03 0.695E+01 0.286E+01 -.177E+02 0.524E-03 -.614E-04 0.633E-04 0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.169E+01 0.983E-04 -.619E-04 0.450E-04 0.235E+03 -.228E+03 -.516E+02 -.219E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 0.164E-03 0.142E-03 0.491E-04 -.402E+02 0.199E+02 0.296E+03 0.252E+02 -.487E+02 -.314E+03 0.150E+02 0.288E+02 0.186E+02 -.360E-03 0.897E-04 0.250E-03 -.212E+03 0.456E+02 -.844E+02 0.217E+03 -.439E+02 0.991E+02 -.533E+01 -.170E+01 -.148E+02 -.951E-04 0.612E-03 0.265E-03 -.874E+02 -.121E+03 0.251E+03 0.766E+02 0.881E+02 -.256E+03 0.108E+02 0.327E+02 0.558E+01 -.347E-04 -.143E-03 0.633E-04 -.311E+03 -.172E+03 -.279E+02 0.337E+03 0.158E+03 0.455E+01 -.264E+02 0.139E+02 0.233E+02 0.118E-03 -.270E-03 -.219E-04 -.119E+01 0.501E+02 -.600E+01 0.106E+01 -.517E+02 0.636E+01 0.151E+00 0.166E+01 -.373E+00 0.149E-03 0.175E-03 0.178E-03 0.994E+02 0.413E+02 -.204E+03 -.982E+02 -.565E+02 0.207E+03 -.113E+01 0.152E+02 -.311E+01 0.176E-03 -.102E-04 -.461E-03 0.261E+02 -.119E+03 0.734E+02 -.395E+02 0.120E+03 -.778E+02 0.132E+02 -.203E+00 0.428E+01 -.550E-03 -.216E-03 -.932E-04 -.438E+02 0.131E+03 -.176E+00 0.427E+02 -.132E+03 0.628E+00 0.110E+01 0.682E+00 -.456E+00 -.331E-03 0.877E-03 0.113E-02 -.705E+02 0.797E+02 -.213E+03 0.572E+02 -.850E+02 0.219E+03 0.133E+02 0.530E+01 -.604E+01 -.170E-02 -.345E-03 -.196E-05 -.745E+02 0.184E+03 0.101E+03 0.606E+02 -.186E+03 -.107E+03 0.139E+02 0.119E+01 0.592E+01 0.268E-03 -.841E-04 -.199E-05 0.442E+02 0.277E+02 -.719E+02 -.458E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.207E-04 -.173E-04 0.355E-04 0.942E+01 -.737E+02 -.428E+02 -.829E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.370E-04 0.304E-04 0.140E-04 0.457E+02 -.461E+02 0.774E+02 -.519E+02 0.494E+02 -.814E+02 0.615E+01 -.333E+01 0.394E+01 0.197E-05 -.163E-06 0.493E-05 0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.716E+00 0.228E+01 -.482E+01 0.391E-04 0.362E-05 0.643E-04 -.360E+02 0.599E+02 0.340E+02 0.406E+02 -.618E+02 -.359E+02 -.466E+01 0.189E+01 0.197E+01 0.897E-04 0.705E-05 0.302E-05 0.496E+02 0.583E+02 0.412E+02 -.534E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 -.916E-05 0.161E-05 -.291E-04 0.719E+02 0.144E+02 0.468E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 0.133E-03 -.552E-05 0.962E-04 0.567E+02 0.406E+02 -.475E+02 -.590E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.832E-04 0.612E-04 -.112E-03 0.310E+01 0.677E+02 0.277E+02 0.151E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.602E-04 0.125E-03 0.440E-04 0.644E+02 -.602E+02 0.933E+02 -.689E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 0.166E-04 -.644E-05 -.117E-05 0.113E+03 0.315E+00 -.450E+02 -.120E+03 -.219E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 0.270E-03 0.856E-04 -.965E-04 -.116E+02 -.344E+02 0.489E+02 0.126E+02 0.353E+02 -.517E+02 -.102E+01 -.863E+00 0.286E+01 0.365E-04 -.420E-04 0.690E-04 0.894E+01 -.628E+02 -.271E+02 -.900E+01 0.652E+02 0.290E+02 0.609E-01 -.244E+01 -.189E+01 0.481E-04 -.838E-04 -.193E-04 -.105E+02 0.415E+02 -.860E+01 0.120E+02 -.436E+02 0.102E+02 -.147E+01 0.214E+01 -.160E+01 -.109E-03 0.108E-03 -.533E-05 -.521E+01 0.229E+02 0.575E+02 0.533E+01 -.236E+02 -.604E+02 -.116E+00 0.726E+00 0.299E+01 -.417E-04 0.763E-04 0.103E-03 0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.621E+02 0.484E+00 0.194E+01 0.205E+01 0.124E+01 0.459E-04 0.887E-04 0.307E-04 -.156E+02 0.442E+02 -.323E+02 0.180E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.124E+01 -.465E-04 0.894E-04 -.544E-04 0.866E+02 -.191E+02 -.264E+02 -.934E+02 0.213E+02 0.253E+02 0.674E+01 -.224E+01 0.112E+01 0.267E-03 -.863E-04 -.733E-05 -.180E+02 -.431E+02 -.790E+02 0.214E+02 0.473E+02 0.837E+02 -.338E+01 -.419E+01 -.473E+01 -.957E-04 -.145E-03 -.222E-03 -.376E+02 -.385E+02 0.717E+02 0.424E+02 0.406E+02 -.766E+02 -.478E+01 -.215E+01 0.494E+01 0.565E-04 0.164E-04 -.868E-04 0.565E+01 -.544E+02 -.591E+02 -.463E+01 0.576E+02 0.653E+02 -.117E+01 -.321E+01 -.637E+01 -.758E-05 0.197E-04 0.152E-03 -.213E+02 -.107E+02 -.860E+02 0.207E+02 0.108E+02 0.912E+02 0.552E+00 -.102E+00 -.523E+01 -.352E-04 -.184E-04 0.128E-04 -.945E+02 0.159E+02 -.785E+01 0.994E+02 -.177E+02 0.701E+01 -.489E+01 0.182E+01 0.843E+00 -.185E-04 0.128E-05 0.761E-06 -.373E+02 -.633E+02 0.750E+02 0.402E+02 0.702E+02 -.779E+02 -.298E+01 -.689E+01 0.288E+01 -.139E-04 0.367E-04 0.227E-04 0.123E+02 -.498E+01 -.829E+02 -.123E+02 0.400E+01 0.882E+02 0.255E-01 0.101E+01 -.528E+01 -.379E-04 -.580E-04 0.135E-03 0.348E+02 0.242E+02 0.163E+01 -.378E+02 -.279E+02 -.388E+01 0.326E+01 0.368E+01 0.236E+01 -.188E-03 -.749E-04 -.950E-04 0.378E+02 -.682E+02 -.116E+02 -.399E+02 0.730E+02 0.109E+02 0.210E+01 -.482E+01 0.761E+00 -.104E-03 0.394E-04 -.389E-04 0.107E+02 -.823E+02 0.139E+02 -.108E+02 0.873E+02 -.161E+02 0.166E+00 -.493E+01 0.213E+01 -.633E-05 -.307E-03 0.121E-03 0.373E+01 -.358E+02 -.736E+02 -.350E+01 0.364E+02 0.790E+02 -.232E+00 -.559E+00 -.533E+01 -.262E-04 -.692E-04 -.234E-03 0.615E+02 -.156E+02 -.437E+00 -.663E+02 0.133E+02 -.668E+00 0.474E+01 0.232E+01 0.111E+01 0.229E-03 0.721E-04 0.657E-04 -.361E+02 -.892E+02 0.869E+02 0.382E+02 0.955E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.553E-04 -.188E-03 0.115E-03 -.376E+02 -.904E+02 -.710E+02 0.380E+02 0.965E+02 0.767E+02 -.333E+00 -.605E+01 -.568E+01 -.354E-05 -.413E-03 -.337E-03 -.476E+02 0.153E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.726E+00 0.160E+00 0.298E+01 0.966E-04 0.193E-03 -.355E-04 -.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.845E+00 -.171E+01 0.681E-04 0.751E-04 0.136E-03 0.365E+02 0.452E+02 0.273E+00 -.391E+02 -.465E+02 0.705E+00 0.262E+01 0.134E+01 -.985E+00 -.288E-03 0.572E-04 0.748E-04 0.598E+01 0.223E+01 0.532E+02 -.652E+01 -.445E+00 -.557E+02 0.538E+00 -.179E+01 0.249E+01 -.197E-03 0.191E-03 -.784E-04 0.351E+02 -.173E+01 -.293E+02 -.374E+02 0.374E+01 0.295E+02 0.232E+01 -.201E+01 -.190E+00 0.816E-05 0.486E-04 0.184E-03 0.176E+02 0.580E+02 -.254E+02 -.187E+02 -.609E+02 0.258E+02 0.110E+01 0.286E+01 -.391E+00 -.519E-05 0.134E-03 0.222E-03 -.293E+02 -.578E+02 -.556E+02 0.306E+02 0.647E+02 0.573E+02 -.133E+01 -.687E+01 -.167E+01 0.513E-04 0.826E-03 0.206E-03 -.765E+02 0.575E+02 -.451E+02 0.822E+02 -.617E+02 0.465E+02 -.567E+01 0.415E+01 -.147E+01 0.581E-03 -.469E-03 0.190E-03 -.708E+02 0.120E+02 0.650E+02 0.760E+02 -.105E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 -.596E-03 -.187E-03 0.522E-03 -.356E+02 0.835E+02 -.329E+02 0.375E+02 -.889E+02 0.372E+02 -.195E+01 0.538E+01 -.431E+01 -.242E-03 0.581E-03 -.504E-03 ----------------------------------------------------------------------------------------------- 0.398E+02 -.589E+02 -.314E+02 0.135E-12 -.853E-13 0.220E-12 -.398E+02 0.589E+02 0.315E+02 -.215E-02 0.268E-02 0.314E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38489 10.54547 4.83569 -0.002872 0.004942 0.002626 7.94386 7.94221 4.10278 -0.005670 0.006822 -0.003131 4.03791 9.12142 3.35443 -0.001849 -0.000595 0.001607 19.42101 12.77061 7.35488 0.004218 -0.008348 -0.018711 16.52338 11.61665 7.37145 0.139546 -0.029615 0.161028 17.92274 15.51237 7.35260 0.007267 0.007901 -0.000850 8.00313 9.80617 4.20794 -0.014535 -0.000217 0.000358 4.98372 10.71597 3.62114 0.002491 -0.001965 -0.009168 10.74644 10.78971 5.34893 -0.009735 0.007516 0.004072 13.42217 9.50111 5.36090 -0.090055 0.005196 -0.065140 11.17722 8.44787 7.21546 -0.014033 0.004739 0.023001 18.23626 11.49380 6.63593 0.035366 -0.004491 0.062575 19.34998 14.50335 6.68188 0.016676 0.012570 0.013185 19.14557 8.44144 6.58153 -0.010895 -0.019423 0.005612 17.19887 6.41354 5.52567 0.000537 -0.008146 0.018686 17.04578 7.33169 8.45097 0.001604 0.006444 -0.000123 8.38184 10.47043 2.74184 -0.008366 -0.018020 0.000412 9.20145 10.21152 5.27321 0.018462 0.007481 -0.000153 5.71881 11.23184 2.20658 -0.009135 0.008217 -0.002753 3.92335 11.93932 4.02358 -0.000326 -0.018331 0.007776 18.16823 11.65936 4.99117 -0.037615 -0.006823 -0.009242 18.82679 9.99864 6.99994 -0.009323 0.037781 -0.003952 19.22035 14.28869 5.02510 -0.003493 -0.009433 -0.009155 20.77936 15.33047 6.91702 -0.010054 -0.003138 -0.005119 11.78883 9.53158 5.97345 0.021474 0.006781 -0.006734 10.30385 9.20451 8.49654 0.005385 -0.001960 -0.001145 14.08118 11.09569 5.45362 -0.239701 -0.074457 -0.138287 17.78555 7.39759 6.85342 0.009734 0.007238 -0.003527 18.10181 7.70673 9.75517 -0.005285 0.001327 -0.000041 18.25031 5.15973 4.96677 -0.009029 -0.008339 -0.000781 6.03634 9.97362 5.71329 0.003308 0.000407 -0.009489 6.61931 11.56224 5.19872 0.006169 -0.000520 -0.006505 7.61437 10.87017 2.28072 0.005816 0.000366 -0.005060 7.78920 7.48353 5.09110 0.000624 -0.005307 -0.007562 8.89564 7.56276 3.70082 -0.000356 -0.009126 0.004820 7.14059 7.60028 3.43209 0.002143 0.001662 0.005586 3.24225 9.24464 2.60370 0.000399 0.004535 -0.001149 3.57193 8.76612 4.28699 -0.002074 0.001038 0.002829 4.71015 8.32544 3.00003 0.000406 -0.002277 -0.000222 5.16450 11.69406 1.55797 -0.000382 -0.001933 0.005836 3.07205 11.69178 4.41520 0.005278 -0.003236 0.000899 11.23838 11.18949 3.99992 -0.002978 -0.000793 0.014879 10.71249 11.96743 6.26528 0.001506 -0.010928 -0.009153 14.14258 8.45251 6.15021 0.008295 0.017563 -0.003587 13.48528 9.15456 3.90870 0.005507 -0.007249 0.013092 10.23268 7.46445 6.61157 0.004365 0.002990 -0.002895 12.36126 7.76315 7.80520 0.003787 -0.002245 -0.005952 9.35515 9.53372 8.33254 0.001419 0.000625 0.000032 10.78456 9.81180 9.15702 -0.010920 -0.003944 -0.009632 14.76719 11.39406 4.76284 0.005582 0.011269 0.009025 14.25578 11.53826 6.35306 -0.144418 0.021984 -0.138878 19.29682 12.80142 8.45103 0.002811 -0.001613 -0.000747 20.44283 12.39412 7.16799 -0.000139 0.011563 -0.000334 18.53724 12.50664 4.66413 0.006520 0.013416 -0.007204 16.52868 11.41721 8.45351 0.028344 0.025363 0.022946 15.86107 10.87777 6.89475 0.260249 -0.007096 0.114799 16.09062 12.61619 7.20905 0.018231 0.020419 0.011098 17.90035 16.52114 6.91202 -0.001509 -0.001759 -0.002312 17.98467 15.62285 8.44657 -0.000521 0.000988 0.004509 16.96088 15.02901 7.12459 -0.003219 0.003997 0.000890 19.46192 15.03620 4.45581 0.003366 0.003439 -0.006024 20.78924 16.03148 7.58627 0.001043 0.000275 -0.001480 19.49199 8.34014 5.13061 0.001609 0.004618 -0.003615 20.32092 8.03375 7.40334 0.006791 0.003626 0.004722 15.94574 5.77292 6.01905 0.006625 0.005568 -0.006894 16.95414 7.27063 4.33203 -0.002033 0.001912 -0.004499 15.93026 8.31951 8.54361 -0.001477 -0.003017 0.009263 16.52925 5.94368 8.62650 0.002607 -0.011367 -0.001002 18.29929 8.67854 9.97959 -0.000123 -0.002538 -0.004452 18.91214 7.12452 9.95149 0.007315 0.000176 0.005385 18.98894 5.38069 4.30307 -0.001464 0.001891 -0.007077 18.53703 4.40414 5.58553 -0.009292 0.003605 -0.007811 ----------------------------------------------------------------------------------- total drift: -0.029424 -0.000072 0.025807 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3843047074 eV energy without entropy= -383.4348264356 energy(sigma->0) = -383.40114528 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.673 1.508 0.017 2.198 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.984 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.234 0.014 3.212 27 0.965 2.237 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 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 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 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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): 753.059 User time (sec): 651.387 System time (sec): 101.672 Elapsed time (sec): 753.946 Maximum memory used (kb): 1340308. Average memory used (kb): N/A Minor page faults: 455357 Major page faults: 0 Voluntary context switches: 14598