vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:26:49 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.362 0.526 0.423- 31 1.11 32 1.11 8 1.86 7 1.89 2 0.375 0.416 0.570- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.465 0.516 0.411- 39 1.10 38 1.11 37 1.11 8 1.84 4 0.580 0.357 0.308- 53 1.10 52 1.11 13 1.86 12 1.89 5 0.518 0.392 0.465- 55 1.09 56 1.10 57 1.10 12 1.85 6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.416 0.572 0.417- 20 1.67 19 1.68 3 1.84 1 1.86 9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.183 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.577 0.388 0.427- 21 1.66 22 1.66 5 1.85 4 1.89 13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.66 28 1.74 15 0.632 0.620 0.596- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.602 0.646 0.407- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.347 0.552 0.610- 33 0.98 7 1.65 18 0.291 0.470 0.527- 9 1.64 7 1.65 19 0.418 0.614 0.515- 40 0.97 8 1.68 20 0.416 0.623 0.329- 41 0.97 8 1.67 21 0.607 0.340 0.493- 54 0.98 12 1.66 22 0.597 0.465 0.431- 14 1.66 12 1.66 23 0.579 0.230 0.385- 61 0.97 13 1.68 24 0.593 0.232 0.210- 62 0.97 13 1.67 25 0.219 0.397 0.589- 9 1.75 10 1.75 11 1.76 26 0.235 0.339 0.411- 48 1.02 49 1.02 11 1.72 27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73 28 0.625 0.592 0.486- 14 1.74 16 1.75 15 1.76 29 0.613 0.626 0.298- 69 1.02 70 1.02 16 1.72 30 0.685 0.640 0.633- 72 1.02 71 1.02 15 1.72 31 0.362 0.485 0.374- 1 1.11 32 0.336 0.562 0.401- 1 1.11 33 0.371 0.584 0.597- 17 0.98 34 0.372 0.375 0.522- 2 1.10 35 0.363 0.398 0.634- 2 1.10 36 0.411 0.427 0.578- 2 1.10 37 0.498 0.540 0.412- 3 1.11 38 0.463 0.483 0.352- 3 1.11 39 0.462 0.485 0.471- 3 1.10 40 0.445 0.641 0.525- 19 0.97 41 0.446 0.627 0.303- 20 0.97 42 0.233 0.521 0.635- 9 1.49 43 0.213 0.502 0.480- 9 1.49 44 0.170 0.321 0.689- 10 1.49 45 0.206 0.417 0.762- 10 1.49 46 0.280 0.305 0.550- 11 1.49 47 0.201 0.274 0.545- 11 1.49 48 0.262 0.363 0.383- 26 1.02 49 0.207 0.350 0.377- 26 1.02 50 0.135 0.489 0.697- 27 1.02 51 0.112 0.435 0.624- 27 1.02 52 0.560 0.389 0.263- 4 1.11 53 0.615 0.363 0.288- 4 1.10 54 0.602 0.294 0.477- 21 0.98 55 0.502 0.422 0.414- 5 1.09 56 0.515 0.418 0.529- 5 1.10 57 0.500 0.344 0.468- 5 1.10 58 0.493 0.205 0.262- 6 1.10 59 0.493 0.282 0.203- 6 1.10 60 0.482 0.281 0.320- 6 1.10 61 0.581 0.182 0.382- 23 0.97 62 0.580 0.228 0.152- 24 0.97 63 0.663 0.482 0.540- 14 1.49 64 0.673 0.511 0.382- 14 1.49 65 0.604 0.682 0.603- 15 1.49 66 0.616 0.567 0.658- 15 1.49 67 0.552 0.645 0.415- 16 1.50 68 0.618 0.715 0.425- 16 1.49 69 0.596 0.588 0.267- 29 1.02 70 0.644 0.630 0.273- 29 1.02 71 0.706 0.602 0.650- 30 1.02 72 0.702 0.679 0.606- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.362125620 0.525979630 0.423392220 0.375186050 0.416118780 0.569953840 0.464649510 0.516091170 0.411352570 0.579857830 0.357329170 0.308199780 0.518056860 0.392034270 0.464645720 0.502549950 0.257924040 0.266796750 0.343473370 0.492161760 0.534704020 0.415949270 0.572133420 0.417459190 0.238277650 0.475583850 0.557223010 0.182625030 0.392659070 0.680617930 0.234228840 0.326911890 0.524683980 0.576746410 0.388337580 0.427178990 0.563502840 0.268464310 0.290216380 0.640887610 0.510848790 0.459077970 0.632072090 0.619847660 0.596497430 0.601519160 0.645714670 0.407234600 0.346791360 0.552288490 0.610006370 0.290591430 0.469850740 0.526711870 0.418417360 0.613591240 0.514995440 0.416280020 0.622605980 0.329001090 0.607271940 0.340404680 0.493342680 0.597044160 0.465378890 0.430544970 0.578741810 0.229869020 0.384582020 0.593185230 0.231617710 0.210309890 0.218627920 0.396916130 0.588698780 0.235461440 0.339183280 0.411056760 0.135082180 0.440920020 0.673475840 0.625295540 0.591956260 0.485817450 0.612707710 0.626203190 0.297564840 0.684790220 0.639712330 0.633004530 0.362363630 0.485253540 0.373552820 0.336427250 0.561985020 0.401311190 0.370551830 0.584497550 0.596900680 0.371841040 0.375067340 0.521551200 0.362513920 0.398067730 0.634478830 0.410901860 0.427049110 0.578285290 0.497777470 0.540477030 0.412416430 0.462601640 0.483379470 0.351966210 0.462327320 0.484510080 0.471227460 0.444560060 0.641254750 0.524917590 0.445856670 0.627400790 0.303308110 0.232536120 0.521320230 0.635191510 0.212798250 0.502252750 0.479507500 0.169762500 0.320936030 0.688811010 0.205685940 0.417068400 0.762463940 0.280172410 0.305265730 0.549624540 0.201088840 0.273525140 0.545074950 0.261868530 0.363334730 0.383233360 0.206977820 0.350024330 0.377183160 0.134916670 0.488544070 0.697117370 0.112437550 0.435004500 0.623658730 0.560072110 0.389490050 0.263096310 0.615028580 0.362614220 0.287616710 0.602397680 0.293526930 0.476728440 0.501648550 0.422105410 0.413522420 0.515201700 0.418315430 0.528925660 0.500475240 0.343757210 0.468358670 0.493267420 0.204800420 0.262184930 0.493241610 0.282032040 0.203422860 0.482148290 0.280727610 0.319634630 0.581485220 0.181545750 0.382408180 0.579930690 0.227502370 0.151676910 0.662924840 0.482182500 0.539553330 0.672530440 0.510540280 0.382368870 0.604415070 0.681808030 0.602745470 0.615567420 0.566687160 0.657914490 0.551746270 0.644905720 0.414527180 0.618472510 0.714536330 0.424916790 0.596194070 0.588002940 0.267090000 0.644302080 0.630098450 0.273096210 0.706092830 0.602480280 0.650486020 0.701725670 0.678610800 0.605683390 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) 0.36212562 0.52597963 0.42339222 0.37518605 0.41611878 0.56995384 0.46464951 0.51609117 0.41135257 0.57985783 0.35732917 0.30819978 0.51805686 0.39203427 0.46464572 0.50254995 0.25792404 0.26679675 0.34347337 0.49216176 0.53470402 0.41594927 0.57213342 0.41745919 0.23827765 0.47558385 0.55722301 0.18262503 0.39265907 0.68061793 0.23422884 0.32691189 0.52468398 0.57674641 0.38833758 0.42717899 0.56350284 0.26846431 0.29021638 0.64088761 0.51084879 0.45907797 0.63207209 0.61984766 0.59649743 0.60151916 0.64571467 0.40723460 0.34679136 0.55228849 0.61000637 0.29059143 0.46985074 0.52671187 0.41841736 0.61359124 0.51499544 0.41628002 0.62260598 0.32900109 0.60727194 0.34040468 0.49334268 0.59704416 0.46537889 0.43054497 0.57874181 0.22986902 0.38458202 0.59318523 0.23161771 0.21030989 0.21862792 0.39691613 0.58869878 0.23546144 0.33918328 0.41105676 0.13508218 0.44092002 0.67347584 0.62529554 0.59195626 0.48581745 0.61270771 0.62620319 0.29756484 0.68479022 0.63971233 0.63300453 0.36236363 0.48525354 0.37355282 0.33642725 0.56198502 0.40131119 0.37055183 0.58449755 0.59690068 0.37184104 0.37506734 0.52155120 0.36251392 0.39806773 0.63447883 0.41090186 0.42704911 0.57828529 0.49777747 0.54047703 0.41241643 0.46260164 0.48337947 0.35196621 0.46232732 0.48451008 0.47122746 0.44456006 0.64125475 0.52491759 0.44585667 0.62740079 0.30330811 0.23253612 0.52132023 0.63519151 0.21279825 0.50225275 0.47950750 0.16976250 0.32093603 0.68881101 0.20568594 0.41706840 0.76246394 0.28017241 0.30526573 0.54962454 0.20108884 0.27352514 0.54507495 0.26186853 0.36333473 0.38323336 0.20697782 0.35002433 0.37718316 0.13491667 0.48854407 0.69711737 0.11243755 0.43500450 0.62365873 0.56007211 0.38949005 0.26309631 0.61502858 0.36261422 0.28761671 0.60239768 0.29352693 0.47672844 0.50164855 0.42210541 0.41352242 0.51520170 0.41831543 0.52892566 0.50047524 0.34375721 0.46835867 0.49326742 0.20480042 0.26218493 0.49324161 0.28203204 0.20342286 0.48214829 0.28072761 0.31963463 0.58148522 0.18154575 0.38240818 0.57993069 0.22750237 0.15167691 0.66292484 0.48218250 0.53955333 0.67253044 0.51054028 0.38236887 0.60441507 0.68180803 0.60274547 0.61556742 0.56668716 0.65791449 0.55174627 0.64490572 0.41452718 0.61847251 0.71453633 0.42491679 0.59619407 0.58800294 0.26709000 0.64430208 0.63009845 0.27309621 0.70609283 0.60248028 0.65048602 0.70172567 0.67861080 0.60568339 position of ions in cartesian coordinates (Angst): 10.86376860 10.51959260 6.35088330 11.25558150 8.32237560 8.54930760 13.93948530 10.32182340 6.17028855 17.39573490 7.14658340 4.62299670 15.54170580 7.84068540 6.96968580 15.07649850 5.15848080 4.00195125 10.30420110 9.84323520 8.02056030 12.47847810 11.44266840 6.26188785 7.14832950 9.51167700 8.35834515 5.47875090 7.85318140 10.20926895 7.02686520 6.53823780 7.87025970 17.30239230 7.76675160 6.40768485 16.90508520 5.36928620 4.35324570 19.22662830 10.21697580 6.88616955 18.96216270 12.39695320 8.94746145 18.04557480 12.91429340 6.10851900 10.40374080 11.04576980 9.15009555 8.71774290 9.39701480 7.90067805 12.55252080 12.27182480 7.72493160 12.48840060 12.45211960 4.93501635 18.21815820 6.80809360 7.40014020 17.91132480 9.30757780 6.45817455 17.36225430 4.59738040 5.76873030 17.79555690 4.63235420 3.15464835 6.55883760 7.93832260 8.83048170 7.06384320 6.78366560 6.16585140 4.05246540 8.81840040 10.10213760 18.75886620 11.83912520 7.28726175 18.38123130 12.52406380 4.46347260 20.54370660 12.79424660 9.49506795 10.87090890 9.70507080 5.60329230 10.09281750 11.23970040 6.01966785 11.11655490 11.68995100 8.95351020 11.15523120 7.50134680 7.82326800 10.87541760 7.96135460 9.51718245 12.32705580 8.54098220 8.67427935 14.93332410 10.80954060 6.18624645 13.87804920 9.66758940 5.27949315 13.86981960 9.69020160 7.06841190 13.33680180 12.82509500 7.87376385 13.37570010 12.54801580 4.54962165 6.97608360 10.42640460 9.52787265 6.38394750 10.04505500 7.19261250 5.09287500 6.41872060 10.33216515 6.17057820 8.34136800 11.43695910 8.40517230 6.10531460 8.24436810 6.03266520 5.47050280 8.17612425 7.85605590 7.26669460 5.74850040 6.20933460 7.00048660 5.65774740 4.04750010 9.77088140 10.45676055 3.37312650 8.70009000 9.35488095 16.80216330 7.78980100 3.94644465 18.45085740 7.25228440 4.31425065 18.07193040 5.87053860 7.15092660 15.04945650 8.44210820 6.20283630 15.45605100 8.36630860 7.93388490 15.01425720 6.87514420 7.02538005 14.79802260 4.09600840 3.93277395 14.79724830 5.64064080 3.05134290 14.46444870 5.61455220 4.79451945 17.44455660 3.63091500 5.73612270 17.39792070 4.55004740 2.27515365 19.88774520 9.64365000 8.09329995 20.17591320 10.21080560 5.73553305 18.13245210 13.63616060 9.04118205 18.46702260 11.33374320 9.86871735 16.55238810 12.89811440 6.21790770 18.55417530 14.29072660 6.37375185 17.88582210 11.76005880 4.00635000 19.32906240 12.60196900 4.09644315 21.18278490 12.04960560 9.75729030 21.05177010 13.57221600 9.08525085 -------------------------------------------------------------------------------------------------------- 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 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 4251 (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 : 322 total energy-change (2. order) : 0.1507694E+04 (-0.4354670E+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 = 15693.56246016 -Hartree energ DENC = -21210.72796936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12924830 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00045442 eigenvalues EBANDS = -1045.11954260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1507.69369425 eV energy without entropy = 1507.69414867 energy(sigma->0) = 1507.69384573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1255881E+04 (-0.1178664E+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 = 15693.56246016 -Hartree energ DENC = -21210.72796936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12924830 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01715183 eigenvalues EBANDS = -2301.01836658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 251.81247653 eV energy without entropy = 251.79532469 energy(sigma->0) = 251.80675925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6095303E+03 (-0.6050981E+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 = 15693.56246016 -Hartree energ DENC = -21210.72796936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12924830 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02186336 eigenvalues EBANDS = -2910.55337600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.71782136 eV energy without entropy = -357.73968472 energy(sigma->0) = -357.72510915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7503455E+02 (-0.7469161E+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 = 15693.56246016 -Hartree energ DENC = -21210.72796936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12924830 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03052246 eigenvalues EBANDS = -2985.59658928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.75237554 eV energy without entropy = -432.78289800 energy(sigma->0) = -432.76254970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1724892E+01 (-0.1721868E+01) number of electron 184.0000094 magnetization augmentation part 8.2749891 magnetization Broyden mixing: rms(total) = 0.42599E+01 rms(broyden)= 0.42573E+01 rms(prec ) = 0.44196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -21210.72796936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12924830 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03065427 eigenvalues EBANDS = -2987.32161273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.47726718 eV energy without entropy = -434.50792145 energy(sigma->0) = -434.48748527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4582893E+02 (-0.1493649E+02) number of electron 184.0000080 magnetization augmentation part 6.3817801 magnetization Broyden mixing: rms(total) = 0.20820E+01 rms(broyden)= 0.20812E+01 rms(prec ) = 0.21198E+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 = 15693.56246016 -Hartree energ DENC = -21635.60464274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.38122567 PAW double counting = 10125.51074262 -9980.00114056 entropy T*S EENTRO = 0.04610141 eigenvalues EBANDS = -2536.78479209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.64833994 eV energy without entropy = -388.69444135 energy(sigma->0) = -388.66370708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3486989E+01 (-0.1244380E+01) number of electron 184.0000079 magnetization augmentation part 6.0939985 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 1.2904 1.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -21775.43624606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.54713784 PAW double counting = 15026.39777505 -14881.60053165 entropy T*S EENTRO = 0.04719625 eigenvalues EBANDS = -2400.92084804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.16135086 eV energy without entropy = -385.20854711 energy(sigma->0) = -385.17708294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1423538E+01 (-0.2351245E+00) number of electron 184.0000081 magnetization augmentation part 6.1854409 magnetization Broyden mixing: rms(total) = 0.42635E+00 rms(broyden)= 0.42629E+00 rms(prec ) = 0.44442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 2.2813 1.0767 1.0767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -21846.28865185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54491797 PAW double counting = 17272.92388050 -17128.34514464 entropy T*S EENTRO = 0.01317580 eigenvalues EBANDS = -2332.39015666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73781312 eV energy without entropy = -383.75098892 energy(sigma->0) = -383.74220505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5512354E+00 (-0.6092110E-01) number of electron 184.0000081 magnetization augmentation part 6.1581754 magnetization Broyden mixing: rms(total) = 0.94406E-01 rms(broyden)= 0.94344E-01 rms(prec ) = 0.11340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 2.2724 1.0381 1.0381 1.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -21926.54304558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.71928752 PAW double counting = 18956.50613532 -18812.22403787 entropy T*S EENTRO = 0.02046632 eigenvalues EBANDS = -2255.46954915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18657768 eV energy without entropy = -383.20704400 energy(sigma->0) = -383.19339979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5373859E-01 (-0.1195804E-01) number of electron 184.0000081 magnetization augmentation part 6.1456747 magnetization Broyden mixing: rms(total) = 0.70310E-01 rms(broyden)= 0.70259E-01 rms(prec ) = 0.85303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 2.1937 1.5568 1.0818 1.0818 0.8262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -21947.82843643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28057965 PAW double counting = 19006.11639019 -18861.78423416 entropy T*S EENTRO = 0.03548994 eigenvalues EBANDS = -2234.75679404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13283909 eV energy without entropy = -383.16832903 energy(sigma->0) = -383.14466907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2268525E-01 (-0.3793855E-02) number of electron 184.0000081 magnetization augmentation part 6.1457432 magnetization Broyden mixing: rms(total) = 0.55191E-01 rms(broyden)= 0.55104E-01 rms(prec ) = 0.68946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 2.2419 1.4899 1.0856 1.0856 0.8468 0.8468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -21961.59933771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52358728 PAW double counting = 18990.96969389 -18846.57488122 entropy T*S EENTRO = 0.04076384 eigenvalues EBANDS = -2221.27414567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11015384 eV energy without entropy = -383.15091768 energy(sigma->0) = -383.12374178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.8517815E-02 (-0.6942359E-02) number of electron 184.0000081 magnetization augmentation part 6.1446179 magnetization Broyden mixing: rms(total) = 0.46574E-01 rms(broyden)= 0.46449E-01 rms(prec ) = 0.59363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 2.3269 2.3269 1.0986 1.0986 0.9342 0.9342 0.4444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -21969.65101931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69322139 PAW double counting = 19001.34589396 -18856.93706836 entropy T*S EENTRO = 0.04224314 eigenvalues EBANDS = -2213.39907259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10163602 eV energy without entropy = -383.14387916 energy(sigma->0) = -383.11571707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5033776E-02 (-0.1144017E-01) number of electron 184.0000081 magnetization augmentation part 6.1431794 magnetization Broyden mixing: rms(total) = 0.78044E-01 rms(broyden)= 0.77797E-01 rms(prec ) = 0.89039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 2.3171 2.3171 1.1415 1.1415 0.8721 0.8721 0.4427 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -21986.74081701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98668922 PAW double counting = 18983.05525752 -18838.59757326 entropy T*S EENTRO = 0.04118947 eigenvalues EBANDS = -2196.64551393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09660225 eV energy without entropy = -383.13779172 energy(sigma->0) = -383.11033207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.7647458E-02 (-0.4033862E-02) number of electron 184.0000081 magnetization augmentation part 6.1431941 magnetization Broyden mixing: rms(total) = 0.28756E-01 rms(broyden)= 0.28560E-01 rms(prec ) = 0.37581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 2.6830 2.6830 1.0941 1.0941 1.0604 1.0604 0.7203 0.3445 0.3445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -21988.42732895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01693250 PAW double counting = 18984.61370817 -18840.15358457 entropy T*S EENTRO = 0.04114136 eigenvalues EBANDS = -2194.98398906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08895479 eV energy without entropy = -383.13009615 energy(sigma->0) = -383.10266858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5536046E-02 (-0.9419868E-03) number of electron 184.0000081 magnetization augmentation part 6.1411573 magnetization Broyden mixing: rms(total) = 0.28699E-01 rms(broyden)= 0.28685E-01 rms(prec ) = 0.35270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 3.0637 2.5718 1.2052 1.2052 1.0724 1.0724 0.8102 0.8102 0.3301 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22001.53534771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20341922 PAW double counting = 18964.40270482 -18819.91863903 entropy T*S EENTRO = 0.04131116 eigenvalues EBANDS = -2182.09210505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09449084 eV energy without entropy = -383.13580199 energy(sigma->0) = -383.10826122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6983293E-02 (-0.3661874E-03) number of electron 184.0000081 magnetization augmentation part 6.1399273 magnetization Broyden mixing: rms(total) = 0.12102E-01 rms(broyden)= 0.11956E-01 rms(prec ) = 0.17386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 3.3371 2.5031 1.4049 1.4049 1.1285 1.1285 0.9968 0.7622 0.7622 0.3297 0.3297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22007.80712151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26725158 PAW double counting = 18954.85970619 -18810.37120570 entropy T*S EENTRO = 0.04235540 eigenvalues EBANDS = -2175.89662583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10147413 eV energy without entropy = -383.14382953 energy(sigma->0) = -383.11559260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1267847E-01 (-0.2675034E-03) number of electron 184.0000081 magnetization augmentation part 6.1404449 magnetization Broyden mixing: rms(total) = 0.10755E-01 rms(broyden)= 0.10733E-01 rms(prec ) = 0.14230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 4.2510 2.4073 2.0147 1.3240 1.3240 1.1129 1.1129 0.8721 0.7786 0.7786 0.3308 0.3308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22014.58686988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31035806 PAW double counting = 18944.76659301 -18800.27343079 entropy T*S EENTRO = 0.04298091 eigenvalues EBANDS = -2169.17794966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11415260 eV energy without entropy = -383.15713351 energy(sigma->0) = -383.12847957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1179326E-01 (-0.2880677E-03) number of electron 184.0000081 magnetization augmentation part 6.1397797 magnetization Broyden mixing: rms(total) = 0.65306E-02 rms(broyden)= 0.65131E-02 rms(prec ) = 0.80592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 5.1449 2.5744 2.3851 1.2119 1.2119 1.0815 1.0815 0.8910 0.8910 0.9997 0.7697 0.3307 0.3307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22022.01009615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36171077 PAW double counting = 18937.77944398 -18793.28519620 entropy T*S EENTRO = 0.04326183 eigenvalues EBANDS = -2161.81923584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12594587 eV energy without entropy = -383.16920770 energy(sigma->0) = -383.14036648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5656538E-02 (-0.1305320E-03) number of electron 184.0000081 magnetization augmentation part 6.1391047 magnetization Broyden mixing: rms(total) = 0.66142E-02 rms(broyden)= 0.65973E-02 rms(prec ) = 0.76577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 5.3330 2.5846 2.4493 1.3046 1.3046 1.0601 1.0601 1.0550 0.9080 0.9080 0.6999 0.6999 0.3306 0.3306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22024.60688266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37341580 PAW double counting = 18935.20114019 -18790.70697996 entropy T*S EENTRO = 0.04384457 eigenvalues EBANDS = -2159.24030609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13160241 eV energy without entropy = -383.17544698 energy(sigma->0) = -383.14621726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4252023E-02 (-0.2470068E-04) number of electron 184.0000081 magnetization augmentation part 6.1392339 magnetization Broyden mixing: rms(total) = 0.44920E-02 rms(broyden)= 0.44906E-02 rms(prec ) = 0.53606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 6.2452 2.8108 2.4253 1.5425 1.5425 0.9797 0.9797 1.0505 1.0505 1.0184 0.8898 0.8236 0.8236 0.3306 0.3306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22025.36847850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36981334 PAW double counting = 18938.70438841 -18794.20931045 entropy T*S EENTRO = 0.04405394 eigenvalues EBANDS = -2158.48048691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13585443 eV energy without entropy = -383.17990836 energy(sigma->0) = -383.15053907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5455469E-02 (-0.3314561E-04) number of electron 184.0000081 magnetization augmentation part 6.1393405 magnetization Broyden mixing: rms(total) = 0.25274E-02 rms(broyden)= 0.25116E-02 rms(prec ) = 0.30658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5460 6.7537 3.0147 2.3733 1.4470 1.4470 1.3279 1.1452 1.1452 1.0082 1.0082 0.9020 0.9020 0.8000 0.8000 0.3306 0.3306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22026.56848585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36607879 PAW double counting = 18941.63380547 -18797.13751668 entropy T*S EENTRO = 0.04440364 eigenvalues EBANDS = -2157.28376102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14130990 eV energy without entropy = -383.18571354 energy(sigma->0) = -383.15611111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2899618E-02 (-0.2067085E-04) number of electron 184.0000081 magnetization augmentation part 6.1393525 magnetization Broyden mixing: rms(total) = 0.17945E-02 rms(broyden)= 0.17878E-02 rms(prec ) = 0.22697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 6.9081 3.1715 2.3535 1.5709 1.5709 1.4144 1.0462 1.0462 1.1629 1.1629 0.8936 0.8936 0.8223 0.7921 0.7921 0.3306 0.3306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22026.87243872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35937262 PAW double counting = 18942.54617938 -18798.04958170 entropy T*S EENTRO = 0.04500137 eigenvalues EBANDS = -2156.97690823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14420952 eV energy without entropy = -383.18921089 energy(sigma->0) = -383.15920997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1680126E-02 (-0.9746489E-05) number of electron 184.0000081 magnetization augmentation part 6.1392149 magnetization Broyden mixing: rms(total) = 0.15251E-02 rms(broyden)= 0.15220E-02 rms(prec ) = 0.19692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 7.0697 3.2481 2.3308 1.7591 1.7591 1.2912 1.1764 1.1764 0.9774 0.9774 0.9998 0.9998 0.8134 0.8134 0.7663 0.7663 0.3306 0.3306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.03772584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35664118 PAW double counting = 18943.44092500 -18798.94448058 entropy T*S EENTRO = 0.04560433 eigenvalues EBANDS = -2156.81101947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14588964 eV energy without entropy = -383.19149397 energy(sigma->0) = -383.16109108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5490754E-03 (-0.4000619E-05) number of electron 184.0000081 magnetization augmentation part 6.1391788 magnetization Broyden mixing: rms(total) = 0.16928E-02 rms(broyden)= 0.16896E-02 rms(prec ) = 0.21023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 7.1033 3.2756 2.2736 1.7149 1.7149 1.3602 1.0221 1.0221 1.1693 1.1693 1.0015 1.0015 0.8304 0.8304 0.7661 0.7661 0.3306 0.3306 0.6299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.09673914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35529107 PAW double counting = 18943.21596892 -18798.71948094 entropy T*S EENTRO = 0.04602243 eigenvalues EBANDS = -2156.75166682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14643872 eV energy without entropy = -383.19246115 energy(sigma->0) = -383.16177953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.1077266E-03 (-0.1031470E-05) number of electron 184.0000081 magnetization augmentation part 6.1391719 magnetization Broyden mixing: rms(total) = 0.18029E-02 rms(broyden)= 0.18026E-02 rms(prec ) = 0.21530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 7.2697 3.2946 1.9817 2.2054 2.2054 1.4764 1.4764 1.0382 1.0382 1.1431 1.1431 0.8899 0.8899 0.9757 0.9757 0.7933 0.7933 0.3306 0.3306 0.3369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.09515890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35561930 PAW double counting = 18943.14286396 -18798.64636171 entropy T*S EENTRO = 0.04575649 eigenvalues EBANDS = -2156.75321589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14633099 eV energy without entropy = -383.19208748 energy(sigma->0) = -383.16158315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) : 0.8989798E-04 (-0.2619274E-05) number of electron 184.0000081 magnetization augmentation part 6.1391638 magnetization Broyden mixing: rms(total) = 0.18906E-02 rms(broyden)= 0.18893E-02 rms(prec ) = 0.21852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6354 7.4832 4.1916 3.6083 2.2176 2.2176 1.5080 1.5080 1.0393 1.0393 1.1472 1.1472 1.0112 1.0112 0.8918 0.8918 0.7656 0.7656 0.3306 0.3306 0.6815 0.5566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.08213139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35548445 PAW double counting = 18942.85340332 -18798.35669843 entropy T*S EENTRO = 0.04522644 eigenvalues EBANDS = -2156.76569123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14624109 eV energy without entropy = -383.19146753 energy(sigma->0) = -383.16131657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2793075E-03 (-0.1246125E-04) number of electron 184.0000081 magnetization augmentation part 6.1391646 magnetization Broyden mixing: rms(total) = 0.14544E-02 rms(broyden)= 0.14453E-02 rms(prec ) = 0.16660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6897 7.7012 5.1768 3.8778 2.3833 2.3833 1.4759 1.4759 1.0642 1.0642 0.9923 0.9923 1.0883 1.0883 0.9765 0.9765 0.8798 0.8798 0.7948 0.7948 0.3306 0.3306 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.06841084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35476223 PAW double counting = 18943.09800323 -18798.60140952 entropy T*S EENTRO = 0.04417233 eigenvalues EBANDS = -2156.77780359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14652040 eV energy without entropy = -383.19069273 energy(sigma->0) = -383.16124451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5306899E-03 (-0.1252756E-04) number of electron 184.0000081 magnetization augmentation part 6.1391911 magnetization Broyden mixing: rms(total) = 0.13674E-02 rms(broyden)= 0.13624E-02 rms(prec ) = 0.15398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6845 7.7532 5.9406 3.9829 2.4073 2.4073 1.4660 1.4660 1.0841 1.0841 0.9594 0.9594 1.1209 1.1209 1.0140 0.9998 0.8646 0.8646 0.7863 0.7863 0.3306 0.3306 0.5076 0.5076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.05741382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35398423 PAW double counting = 18943.74653327 -18799.24984943 entropy T*S EENTRO = 0.04343480 eigenvalues EBANDS = -2156.78790589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14705109 eV energy without entropy = -383.19048589 energy(sigma->0) = -383.16152936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1904980E-03 (-0.6094081E-05) number of electron 184.0000081 magnetization augmentation part 6.1391683 magnetization Broyden mixing: rms(total) = 0.14552E-02 rms(broyden)= 0.14530E-02 rms(prec ) = 0.16226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6617 7.7925 6.4130 3.9790 2.4324 2.4324 1.4683 1.4683 1.0888 1.0888 0.9319 0.9319 1.1291 1.1291 1.0077 1.0077 0.8701 0.8701 0.7891 0.7891 0.3306 0.3306 0.5789 0.5789 0.4436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.02402506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35383744 PAW double counting = 18943.76074134 -18799.26402689 entropy T*S EENTRO = 0.04289514 eigenvalues EBANDS = -2156.82082932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14724159 eV energy without entropy = -383.19013673 energy(sigma->0) = -383.16153997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1119022E-03 (-0.3100252E-05) number of electron 184.0000081 magnetization augmentation part 6.1392190 magnetization Broyden mixing: rms(total) = 0.16281E-02 rms(broyden)= 0.16267E-02 rms(prec ) = 0.17656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6368 7.7949 6.8931 3.9875 2.4351 2.4351 1.4770 1.4770 1.0125 1.0125 1.0794 1.0794 1.1246 1.1246 1.0024 1.0024 0.8663 0.8663 0.7901 0.7901 0.3306 0.3306 0.6500 0.6500 0.4460 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22026.98158979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35349119 PAW double counting = 18943.29694816 -18798.80011578 entropy T*S EENTRO = 0.04248376 eigenvalues EBANDS = -2156.86273679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14735349 eV energy without entropy = -383.18983725 energy(sigma->0) = -383.16151474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2334105E-04 (-0.2292934E-05) number of electron 184.0000081 magnetization augmentation part 6.1391742 magnetization Broyden mixing: rms(total) = 0.17181E-02 rms(broyden)= 0.17176E-02 rms(prec ) = 0.18603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6938 8.6338 7.8182 4.0421 2.4532 2.4532 1.3048 1.3048 1.4686 1.4686 1.0690 1.0690 1.1375 1.1375 1.0608 0.9593 0.8548 0.8548 0.7894 0.7894 0.7885 0.7885 0.3306 0.3306 0.4848 0.3931 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22026.95879078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35357290 PAW double counting = 18943.25650868 -18798.75971107 entropy T*S EENTRO = 0.04225145 eigenvalues EBANDS = -2156.88537377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14737683 eV energy without entropy = -383.18962828 energy(sigma->0) = -383.16146065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.3557682E-04 (-0.2892645E-05) number of electron 184.0000081 magnetization augmentation part 6.1391669 magnetization Broyden mixing: rms(total) = 0.19258E-02 rms(broyden)= 0.19250E-02 rms(prec ) = 0.20646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6017 7.8210 7.0035 4.0383 2.4541 2.4541 0.7822 1.2564 1.2564 1.4748 1.4748 1.0886 1.0886 1.1565 1.1565 1.0356 0.9851 0.8490 0.8490 0.8055 0.8055 0.7843 0.7843 0.3306 0.3306 0.5006 0.4126 0.2676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22026.91116812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35372283 PAW double counting = 18943.01542087 -18798.51867235 entropy T*S EENTRO = 0.04175495 eigenvalues EBANDS = -2156.93263635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14741241 eV energy without entropy = -383.18916736 energy(sigma->0) = -383.16133073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1071621E-03 (-0.9375960E-05) number of electron 184.0000081 magnetization augmentation part 6.1391895 magnetization Broyden mixing: rms(total) = 0.19493E-02 rms(broyden)= 0.19461E-02 rms(prec ) = 0.20861E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 7.8208 6.0648 4.0223 1.8179 2.4500 2.4500 1.4094 1.4094 1.4581 1.4581 1.0952 1.0952 1.1699 1.1699 1.0225 1.0225 0.8733 0.8733 0.7994 0.7994 0.7805 0.7805 0.3306 0.3306 0.4571 0.4578 0.4578 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.00940487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35287927 PAW double counting = 18942.75446964 -18798.25765299 entropy T*S EENTRO = 0.04281188 eigenvalues EBANDS = -2156.83478825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14751957 eV energy without entropy = -383.19033145 energy(sigma->0) = -383.16179020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.7407486E-04 (-0.1654009E-04) number of electron 184.0000081 magnetization augmentation part 6.1391587 magnetization Broyden mixing: rms(total) = 0.19184E-02 rms(broyden)= 0.19166E-02 rms(prec ) = 0.20205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6263 7.9451 4.7038 4.7038 4.3490 2.3845 2.3845 1.4175 1.4175 1.3747 1.3747 1.3677 1.1192 1.1192 1.2163 1.2163 0.9266 0.9266 0.9901 0.7867 0.7867 0.7621 0.7621 0.6700 0.6700 0.3306 0.3306 0.4594 0.3956 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.07103661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35298701 PAW double counting = 18942.35850384 -18797.86180809 entropy T*S EENTRO = 0.04352930 eigenvalues EBANDS = -2156.77393485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14759365 eV energy without entropy = -383.19112294 energy(sigma->0) = -383.16210341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.2866373E-03 (-0.2730425E-04) number of electron 184.0000081 magnetization augmentation part 6.1391407 magnetization Broyden mixing: rms(total) = 0.29059E-02 rms(broyden)= 0.28899E-02 rms(prec ) = 0.31424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6515 7.9454 5.5871 5.5871 4.3689 2.3871 2.3871 1.4473 1.4473 1.3818 1.3647 1.3647 1.1247 1.1247 1.2515 1.2515 0.9418 0.9418 0.9798 0.7996 0.7996 0.7707 0.7707 0.7030 0.7030 0.3306 0.3306 0.4888 0.4070 0.2715 0.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.27695807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35293504 PAW double counting = 18942.58586100 -18798.08956004 entropy T*S EENTRO = 0.04579104 eigenvalues EBANDS = -2156.57011501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14788028 eV energy without entropy = -383.19367132 energy(sigma->0) = -383.16314396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2005716E-03 (-0.7027701E-04) number of electron 184.0000081 magnetization augmentation part 6.1390097 magnetization Broyden mixing: rms(total) = 0.57762E-02 rms(broyden)= 0.57551E-02 rms(prec ) = 0.62862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 8.0691 4.1836 4.1836 4.4484 2.3995 2.3995 0.6739 1.3362 1.3362 1.5121 1.4069 1.4069 1.1577 1.1577 1.1715 1.1715 0.9679 0.9679 0.9807 0.7974 0.7974 0.8107 0.8107 0.7860 0.7860 0.3306 0.3306 0.5085 0.4097 0.3761 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.49422400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35300874 PAW double counting = 18942.19628922 -18797.70018305 entropy T*S EENTRO = 0.04884501 eigenvalues EBANDS = -2156.35558138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14767971 eV energy without entropy = -383.19652472 energy(sigma->0) = -383.16396138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3322202E-03 (-0.4692558E-04) number of electron 184.0000081 magnetization augmentation part 6.1390684 magnetization Broyden mixing: rms(total) = 0.25459E-02 rms(broyden)= 0.25182E-02 rms(prec ) = 0.27098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5788 8.2522 4.7398 4.7398 4.8229 2.5647 2.5647 1.7462 1.7462 0.6375 1.2011 1.2011 1.2859 1.1062 1.1062 1.0896 1.0896 0.8037 0.8037 0.9466 0.9466 0.9449 0.9449 0.7791 0.7791 0.7393 0.7393 0.3306 0.3306 0.5112 0.4037 0.3551 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.30736846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35320981 PAW double counting = 18942.82888797 -18798.33257172 entropy T*S EENTRO = 0.04591933 eigenvalues EBANDS = -2156.54025462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14801193 eV energy without entropy = -383.19393127 energy(sigma->0) = -383.16331838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1074086E-03 (-0.7106462E-05) number of electron 184.0000081 magnetization augmentation part 6.1391075 magnetization Broyden mixing: rms(total) = 0.37182E-02 rms(broyden)= 0.37137E-02 rms(prec ) = 0.40898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 8.4034 5.0778 3.8172 3.8172 2.6536 2.6536 1.1849 1.7302 1.7302 0.9454 0.9454 1.0513 1.0513 1.3081 1.0778 1.0778 1.1323 1.1323 0.9299 0.9299 0.9627 0.9627 0.7456 0.7456 0.7676 0.7676 0.6901 0.3306 0.3306 0.5215 0.4142 0.3420 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.40630648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35209917 PAW double counting = 18942.37798111 -18797.88152372 entropy T*S EENTRO = 0.04739325 eigenvalues EBANDS = -2156.44192843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14811934 eV energy without entropy = -383.19551259 energy(sigma->0) = -383.16391709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1625976E-03 (-0.8600690E-05) number of electron 184.0000081 magnetization augmentation part 6.1391547 magnetization Broyden mixing: rms(total) = 0.22366E-02 rms(broyden)= 0.22278E-02 rms(prec ) = 0.24475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 8.4654 5.1868 2.8184 2.8184 2.2197 2.8512 2.5478 1.6757 1.6757 0.9922 0.9922 1.1370 1.1370 1.3163 1.0721 1.0721 1.0987 1.0987 0.9640 0.9640 0.9262 0.9262 0.7946 0.7946 0.7770 0.7770 0.3306 0.3306 0.6066 0.6066 0.5055 0.4112 0.3393 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.31144348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35207851 PAW double counting = 18942.45608373 -18797.95948737 entropy T*S EENTRO = 0.04591142 eigenvalues EBANDS = -2156.53559050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14828194 eV energy without entropy = -383.19419336 energy(sigma->0) = -383.16358574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.1009806E-03 (-0.1862849E-04) number of electron 184.0000081 magnetization augmentation part 6.1392229 magnetization Broyden mixing: rms(total) = 0.16941E-02 rms(broyden)= 0.16848E-02 rms(prec ) = 0.18218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4594 8.4679 5.2192 2.8257 2.5064 2.5064 2.8460 2.5556 1.7081 1.7081 1.0143 1.0143 1.1860 1.1860 1.3536 1.0936 1.0936 1.0298 1.0298 0.9465 0.9465 0.9278 0.9278 0.8160 0.8160 0.7874 0.7874 0.3306 0.3306 0.5394 0.5394 0.5058 0.5058 0.4208 0.3374 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.23424911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35215659 PAW double counting = 18942.61390450 -18798.11724137 entropy T*S EENTRO = 0.04475023 eigenvalues EBANDS = -2156.61186950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14838292 eV energy without entropy = -383.19313315 energy(sigma->0) = -383.16329966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5079645E-04 (-0.4548361E-05) number of electron 184.0000081 magnetization augmentation part 6.1391725 magnetization Broyden mixing: rms(total) = 0.17380E-02 rms(broyden)= 0.17370E-02 rms(prec ) = 0.18632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4873 8.5805 5.2619 5.3314 3.0057 1.7097 1.7097 2.4625 1.8599 1.1507 1.1507 1.4051 1.4051 1.2207 1.2207 1.1800 1.1800 1.0300 1.0300 0.8132 0.8132 1.0394 0.9318 0.9318 0.7938 0.7938 0.7825 0.7825 0.6711 0.6711 0.3306 0.3306 0.4637 0.4637 0.4307 0.3365 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.23641218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35254929 PAW double counting = 18942.76661710 -18798.27004838 entropy T*S EENTRO = 0.04460042 eigenvalues EBANDS = -2156.60990572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14843371 eV energy without entropy = -383.19303414 energy(sigma->0) = -383.16330052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.8471382E-04 (-0.1184893E-04) number of electron 184.0000081 magnetization augmentation part 6.1391613 magnetization Broyden mixing: rms(total) = 0.13382E-02 rms(broyden)= 0.13272E-02 rms(prec ) = 0.13792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 8.6295 6.5575 5.3927 3.0203 2.4491 1.5028 1.5028 2.0678 1.1811 1.1811 1.2425 1.2425 1.4209 1.4209 1.0892 1.0892 1.2220 1.1475 1.1475 0.8992 0.8992 0.8209 0.8209 0.9377 0.8364 0.8364 0.7846 0.7846 0.3306 0.3306 0.5467 0.5467 0.5222 0.5222 0.4177 0.3392 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.13485681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35282419 PAW double counting = 18943.11468896 -18798.61807381 entropy T*S EENTRO = 0.04327644 eigenvalues EBANDS = -2156.71054315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14851843 eV energy without entropy = -383.19179487 energy(sigma->0) = -383.16294391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.7314008E-04 (-0.2011896E-04) number of electron 184.0000081 magnetization augmentation part 6.1391766 magnetization Broyden mixing: rms(total) = 0.13901E-02 rms(broyden)= 0.13841E-02 rms(prec ) = 0.14714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 8.6625 6.7046 5.4930 3.1608 2.3621 2.3621 1.4904 1.4904 1.2288 1.2288 1.4470 1.4470 1.2856 1.2856 1.3067 1.0623 1.0623 0.9731 0.9731 1.0235 1.0235 0.9304 0.9304 0.8255 0.8052 0.8052 0.6191 0.6191 0.6758 0.6293 0.6293 0.3306 0.3306 0.5176 0.5176 0.4184 0.3394 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.04054335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35294766 PAW double counting = 18943.46532588 -18798.96869401 entropy T*S EENTRO = 0.04230880 eigenvalues EBANDS = -2156.80410230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14859157 eV energy without entropy = -383.19090036 energy(sigma->0) = -383.16269450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2602738E-04 (-0.5710638E-05) number of electron 184.0000081 magnetization augmentation part 6.1391772 magnetization Broyden mixing: rms(total) = 0.19021E-02 rms(broyden)= 0.19016E-02 rms(prec ) = 0.19883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 8.6819 6.8523 5.4844 3.1533 2.4662 1.4732 1.4732 2.2108 1.2388 1.2388 1.5767 1.3538 1.3538 1.2485 1.2485 1.0245 1.0245 1.0562 1.0562 0.9979 0.9979 0.8859 0.8859 0.8310 0.8310 0.7949 0.7949 0.6866 0.6866 0.6548 0.6548 0.3306 0.3306 0.4710 0.4485 0.4485 0.4036 0.2701 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.04362960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35284525 PAW double counting = 18943.20675295 -18798.71010558 entropy T*S EENTRO = 0.04239107 eigenvalues EBANDS = -2156.80103744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14861760 eV energy without entropy = -383.19100866 energy(sigma->0) = -383.16274795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.9276002E-05 (-0.1046240E-06) number of electron 184.0000081 magnetization augmentation part 6.1391772 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15693.56246016 -Hartree energ DENC = -22027.03176359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35280902 PAW double counting = 18943.15844996 -18798.66178501 entropy T*S EENTRO = 0.04230641 eigenvalues EBANDS = -2156.81280941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14862687 eV energy without entropy = -383.19093328 energy(sigma->0) = -383.16272901 -------------------------------------------------------------------------------------------------------- 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 -57.6472 2 -57.5713 3 -57.8786 4 -57.6780 5 -57.5042 6 -58.0431 7 -93.2196 8 -93.4215 9 -93.3198 10 -93.0425 11 -92.9951 12 -93.2117 13 -93.5845 14 -93.3184 15 -93.0651 16 -93.1810 17 -79.5009 18 -79.9519 19 -80.4196 20 -80.1613 21 -79.5467 22 -79.9344 23 -80.5110 24 -80.2816 25 -72.2127 26 -72.3896 27 -72.5360 28 -72.1757 29 -72.6312 30 -72.4241 31 -41.7297 32 -41.6653 33 -43.5431 34 -41.3777 35 -41.3250 36 -41.4060 37 -41.7190 38 -41.8185 39 -41.7425 40 -44.7431 41 -44.5566 42 -40.0744 43 -39.9779 44 -40.0406 45 -40.0402 46 -39.9484 47 -40.0248 48 -43.0978 49 -43.1139 50 -43.2281 51 -43.2434 52 -41.7989 53 -41.6958 54 -43.6270 55 -41.5579 56 -41.4279 57 -41.4619 58 -41.8251 59 -41.8783 60 -41.8153 61 -44.8216 62 -44.7237 63 -40.0955 64 -40.0351 65 -40.1220 66 -40.0849 67 -40.1642 68 -40.1737 69 -43.3254 70 -43.2934 71 -43.1677 72 -43.1827 E-fermi : -5.3848 XC(G=0): -1.0347 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0706 2.00000 2 -24.9269 2.00000 3 -24.5081 2.00000 4 -24.4512 2.00000 5 -24.2480 2.00000 6 -24.2399 2.00000 7 -23.7383 2.00000 8 -23.7152 2.00000 9 -20.8134 2.00000 10 -20.7200 2.00000 11 -20.5918 2.00000 12 -20.5344 2.00000 13 -19.8203 2.00000 14 -19.7701 2.00000 15 -17.4414 2.00000 16 -17.2820 2.00000 17 -16.9293 2.00000 18 -16.7130 2.00000 19 -16.4425 2.00000 20 -16.2822 2.00000 21 -13.7393 2.00000 22 -13.7070 2.00000 23 -13.4476 2.00000 24 -13.2609 2.00000 25 -13.0324 2.00000 26 -13.0064 2.00000 27 -12.5339 2.00000 28 -12.3929 2.00000 29 -12.3754 2.00000 30 -12.2894 2.00000 31 -11.7893 2.00000 32 -11.7811 2.00000 33 -11.7140 2.00000 34 -11.6407 2.00000 35 -11.5669 2.00000 36 -11.5054 2.00000 37 -10.7356 2.00000 38 -10.6828 2.00000 39 -10.3832 2.00000 40 -10.3058 2.00000 41 -10.1440 2.00000 42 -10.0806 2.00000 43 -9.9097 2.00000 44 -9.8748 2.00000 45 -9.8467 2.00000 46 -9.8237 2.00000 47 -9.7447 2.00000 48 -9.6664 2.00000 49 -9.5357 2.00000 50 -9.5199 2.00000 51 -9.4309 2.00000 52 -9.3945 2.00000 53 -9.2664 2.00000 54 -9.2162 2.00000 55 -9.1548 2.00000 56 -9.1417 2.00000 57 -8.8558 2.00000 58 -8.8424 2.00000 59 -8.7627 2.00000 60 -8.6861 2.00000 61 -8.6430 2.00000 62 -8.4871 2.00000 63 -8.3317 2.00000 64 -8.2827 2.00000 65 -8.2170 2.00000 66 -8.1782 2.00000 67 -8.0783 2.00000 68 -8.0087 2.00000 69 -7.8529 2.00000 70 -7.7677 2.00000 71 -7.7297 2.00000 72 -7.5951 2.00000 73 -7.4956 2.00000 74 -7.4300 2.00000 75 -7.3648 2.00000 76 -7.2877 2.00000 77 -7.2303 2.00000 78 -7.2005 2.00000 79 -7.1040 2.00000 80 -7.0530 2.00000 81 -6.8715 2.00000 82 -6.8246 2.00000 83 -6.7450 2.00000 84 -6.5177 2.00000 85 -6.2969 2.00000 86 -6.2814 2.00000 87 -6.0691 2.00001 88 -5.9249 2.00090 89 -5.8083 2.01075 90 -5.6107 2.06773 91 -5.5697 2.03070 92 -5.5168 1.88990 93 -0.9721 -0.00000 94 -0.6975 -0.00000 95 -0.5882 -0.00000 96 -0.4879 -0.00000 97 -0.3161 -0.00000 98 -0.2732 -0.00000 99 -0.1094 -0.00000 100 -0.0185 0.00000 101 0.0444 0.00000 102 0.1725 0.00000 103 0.1974 0.00000 104 0.2334 0.00000 105 0.2836 0.00000 106 0.3369 0.00000 107 0.3998 0.00000 108 0.4189 0.00000 109 0.4856 0.00000 110 0.5226 0.00000 111 0.5286 0.00000 112 0.5573 0.00000 113 0.6209 0.00000 114 0.6733 0.00000 115 0.7052 0.00000 116 0.7211 0.00000 117 0.7360 0.00000 118 0.7838 0.00000 119 0.8075 0.00000 120 0.8438 0.00000 121 0.8554 0.00000 122 0.8828 0.00000 123 0.9011 0.00000 124 0.9295 0.00000 125 0.9718 0.00000 126 1.0252 0.00000 127 1.0429 0.00000 128 1.0624 0.00000 129 1.0766 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 10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.005 13.541 18.006 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.320 -0.002 0.003 8.453 0.004 -0.005 -0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.445 0.002 -0.001 -0.002 0.003 -0.001 -4.316 -0.005 0.002 8.445 -0.001 -0.001 8.453 0.004 -0.005 -18.676 -0.008 0.010 0.011 0.014 0.004 8.445 0.002 -0.008 -18.661 -0.003 0.005 0.006 -0.005 0.002 8.445 0.010 -0.003 -18.662 total augmentation occupancy for first ion, spin component: 1 7.223 -3.055 0.021 -0.199 -0.122 0.003 -0.031 -0.019 -3.055 1.319 -0.016 0.161 0.091 -0.002 0.017 0.010 0.021 -0.016 1.585 -0.004 0.002 0.136 0.005 -0.006 -0.199 0.161 -0.004 1.594 -0.005 0.005 0.128 0.001 -0.122 0.091 0.002 -0.005 1.593 -0.006 0.001 0.128 0.003 -0.002 0.136 0.005 -0.006 0.012 0.001 -0.001 -0.031 0.017 0.005 0.128 0.001 0.001 0.011 0.000 -0.019 0.010 -0.006 0.001 0.128 -0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 3032.74806 5832.99113 6827.81088 1260.52546 1085.64913 -1000.74050 Hartree 5082.61027 7870.35471 9074.12001 1036.39722 925.07818 -957.90101 E(xc) -724.16088 -723.71207 -724.29235 0.64090 0.40467 0.04203 Local -10093.00201-15668.79691-17907.52693 -2254.29687 -1996.81794 1971.60473 n-local -62.99596 -63.40104 -65.62644 0.85017 0.19623 0.89987 augment 9.79546 9.37973 11.78110 -2.19986 -0.57159 -0.56777 Kinetic 2732.85425 2721.52701 2758.45851 -45.24473 -14.13693 -12.93831 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.3880640 -8.8946780 -12.5124707 -3.3277088 -0.1982611 0.3990517 in kB -1.6712604 -1.5834279 -2.2274663 -0.5923977 -0.0352944 0.0710391 external PRESSURE = -1.8273849 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 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0.007877 0.003385 3.37313 8.70009 9.35488 -0.003635 -0.004567 -0.004379 16.80216 7.78980 3.94644 0.037918 -0.012385 0.121136 18.45086 7.25228 4.31425 0.001567 -0.027896 -0.037586 18.07193 5.87054 7.15093 0.144086 -0.077842 0.071692 15.04946 8.44211 6.20284 -0.124748 -0.150059 0.099619 15.45605 8.36631 7.93388 -0.038806 -0.099089 -0.057354 15.01426 6.87514 7.02538 0.220900 -0.010131 0.068298 14.79802 4.09601 3.93277 0.003089 -0.008208 0.001355 14.79725 5.64064 3.05134 -0.002879 -0.001098 0.004403 14.46445 5.61455 4.79452 0.004729 0.000112 0.004380 17.44456 3.63091 5.73612 0.004332 -0.016025 0.002922 17.39792 4.55005 2.27515 -0.005603 -0.008335 -0.024075 19.88775 9.64365 8.09330 0.014693 -0.004680 0.031871 20.17591 10.21081 5.73553 -0.002905 -0.008203 -0.012905 18.13245 13.63616 9.04118 0.009445 -0.000011 -0.002316 18.46702 11.33374 9.86872 0.016624 0.016790 -0.014488 16.55239 12.89811 6.21791 -0.015352 0.002839 0.004936 18.55418 14.29073 6.37375 0.003948 0.014704 0.009316 17.88582 11.76006 4.00635 0.038017 0.060597 0.033179 19.32906 12.60197 4.09644 -0.077344 -0.013753 0.032425 21.18278 12.04961 9.75729 0.055675 -0.060558 0.026709 21.05177 13.57222 9.08525 0.046743 0.078142 -0.028491 ----------------------------------------------------------------------------------- total drift: 0.010417 -0.027799 -0.001278 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1486268716 eV energy without entropy= -383.1909332787 energy(sigma->0) = -383.16272901 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.491 0.013 2.174 2 0.672 1.504 0.017 2.193 3 0.674 1.512 0.017 2.203 4 0.671 1.489 0.013 2.173 5 0.674 1.518 0.017 2.210 6 0.672 1.504 0.017 2.192 7 0.666 0.957 0.333 1.956 8 0.675 0.969 0.321 1.964 9 0.675 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.669 0.961 0.334 1.964 13 0.672 0.959 0.318 1.950 14 0.674 0.964 0.269 1.907 15 0.678 0.980 0.237 1.895 16 0.679 0.980 0.240 1.899 17 1.244 2.948 0.010 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.946 0.010 4.200 20 1.248 2.936 0.011 4.195 21 1.247 2.942 0.011 4.200 22 1.236 2.966 0.005 4.207 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.201 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.962 2.236 0.014 3.212 30 0.964 2.238 0.014 3.216 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.159 0.002 0.000 0.162 38 0.161 0.002 0.000 0.163 39 0.162 0.002 0.000 0.164 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.164 0.002 0.000 0.167 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.160 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.77 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 321.255 User time (sec): 315.226 System time (sec): 6.029 Elapsed time (sec): 321.378 Maximum memory used (kb): 3003364. Average memory used (kb): N/A Minor page faults: 320363 Major page faults: 0 Voluntary context switches: 3416