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 04:25:51 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.497- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.523 0.178- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.265- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.563- 49 1.02 48 1.02 11 1.73 27 0.466 0.556 0.357- 51 1.02 50 1.02 10 1.73 28 0.595 0.370 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.374 0.335- 2 1.10 35 0.294 0.378 0.243- 2 1.10 36 0.236 0.381 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.457 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.471 0.578 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.620 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.569- 5 1.10 56 0.533 0.543 0.465- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.695 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.210394730 0.527752340 0.318284290 0.262298410 0.397472480 0.269621930 0.132124310 0.456527030 0.219647130 0.650179650 0.638287630 0.494291650 0.554017240 0.580549500 0.497150070 0.599897370 0.775233120 0.494093850 0.264260270 0.490655020 0.276441730 0.163689100 0.536217200 0.237367280 0.355666420 0.540055360 0.352650660 0.444561120 0.475331600 0.352517710 0.370053660 0.422768150 0.477164350 0.610766030 0.574442110 0.446960770 0.647541550 0.724859540 0.449333480 0.640725870 0.421619840 0.442930700 0.575769220 0.320306470 0.372367760 0.570665130 0.366079540 0.567478030 0.276793320 0.523480360 0.178408010 0.304172360 0.511142170 0.347419450 0.188120310 0.562117440 0.143031560 0.128324160 0.597260560 0.264534710 0.607657980 0.582692760 0.337311900 0.630345010 0.499556580 0.470755060 0.643389130 0.713878350 0.338885160 0.695089420 0.766287150 0.465025610 0.390332730 0.476975760 0.394250980 0.340919280 0.460607710 0.562538930 0.465680900 0.555634010 0.357448370 0.595328940 0.369521110 0.460919800 0.605884210 0.384896720 0.654378220 0.610752130 0.257549070 0.335008270 0.198745150 0.499168440 0.376765130 0.218246440 0.578601510 0.342408170 0.251337630 0.543958910 0.147879030 0.257113210 0.374453750 0.335438340 0.294018120 0.378467170 0.242831840 0.235521650 0.380501190 0.224836830 0.105612990 0.462786880 0.169594270 0.116560650 0.438851930 0.281844580 0.154483550 0.416655380 0.196041170 0.169617780 0.585223120 0.099899330 0.099945150 0.584832310 0.290466060 0.372136130 0.560011560 0.262805860 0.354596900 0.598885820 0.413806510 0.468926620 0.423393140 0.405667950 0.446834860 0.457406170 0.255903980 0.338630120 0.373632710 0.436736210 0.409605170 0.388585220 0.516217260 0.309295710 0.477087000 0.551417620 0.356912250 0.491085250 0.606442260 0.489603320 0.569600720 0.312917460 0.471107000 0.577567690 0.417742240 0.645811650 0.639627580 0.567311300 0.684248580 0.619603240 0.481856780 0.620264750 0.624737910 0.314979610 0.553986200 0.571000350 0.569380350 0.532708020 0.542699180 0.465309320 0.539166550 0.630096570 0.485258110 0.599151350 0.825674420 0.464726400 0.601971470 0.780773900 0.567034940 0.567802190 0.751125980 0.478989130 0.651240190 0.751364690 0.300919160 0.695448460 0.801245340 0.509815650 0.652216440 0.416628330 0.346166830 0.679906390 0.401251910 0.497726570 0.534010200 0.288295550 0.405201430 0.567590860 0.363112940 0.292775590 0.533412730 0.415387230 0.573842410 0.553530050 0.296594600 0.579092420 0.612431580 0.433460900 0.669210530 0.632898860 0.355850000 0.667537120 0.635373850 0.268580900 0.290676990 0.620257110 0.219678890 0.376117970 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) 0.21039473 0.52775234 0.31828429 0.26229841 0.39747248 0.26962193 0.13212431 0.45652703 0.21964713 0.65017965 0.63828763 0.49429165 0.55401724 0.58054950 0.49715007 0.59989737 0.77523312 0.49409385 0.26426027 0.49065502 0.27644173 0.16368910 0.53621720 0.23736728 0.35566642 0.54005536 0.35265066 0.44456112 0.47533160 0.35251771 0.37005366 0.42276815 0.47716435 0.61076603 0.57444211 0.44696077 0.64754155 0.72485954 0.44933348 0.64072587 0.42161984 0.44293070 0.57576922 0.32030647 0.37236776 0.57066513 0.36607954 0.56747803 0.27679332 0.52348036 0.17840801 0.30417236 0.51114217 0.34741945 0.18812031 0.56211744 0.14303156 0.12832416 0.59726056 0.26453471 0.60765798 0.58269276 0.33731190 0.63034501 0.49955658 0.47075506 0.64338913 0.71387835 0.33888516 0.69508942 0.76628715 0.46502561 0.39033273 0.47697576 0.39425098 0.34091928 0.46060771 0.56253893 0.46568090 0.55563401 0.35744837 0.59532894 0.36952111 0.46091980 0.60588421 0.38489672 0.65437822 0.61075213 0.25754907 0.33500827 0.19874515 0.49916844 0.37676513 0.21824644 0.57860151 0.34240817 0.25133763 0.54395891 0.14787903 0.25711321 0.37445375 0.33543834 0.29401812 0.37846717 0.24283184 0.23552165 0.38050119 0.22483683 0.10561299 0.46278688 0.16959427 0.11656065 0.43885193 0.28184458 0.15448355 0.41665538 0.19604117 0.16961778 0.58522312 0.09989933 0.09994515 0.58483231 0.29046606 0.37213613 0.56001156 0.26280586 0.35459690 0.59888582 0.41380651 0.46892662 0.42339314 0.40566795 0.44683486 0.45740617 0.25590398 0.33863012 0.37363271 0.43673621 0.40960517 0.38858522 0.51621726 0.30929571 0.47708700 0.55141762 0.35691225 0.49108525 0.60644226 0.48960332 0.56960072 0.31291746 0.47110700 0.57756769 0.41774224 0.64581165 0.63962758 0.56731130 0.68424858 0.61960324 0.48185678 0.62026475 0.62473791 0.31497961 0.55398620 0.57100035 0.56938035 0.53270802 0.54269918 0.46530932 0.53916655 0.63009657 0.48525811 0.59915135 0.82567442 0.46472640 0.60197147 0.78077390 0.56703494 0.56780219 0.75112598 0.47898913 0.65124019 0.75136469 0.30091916 0.69544846 0.80124534 0.50981565 0.65221644 0.41662833 0.34616683 0.67990639 0.40125191 0.49772657 0.53401020 0.28829555 0.40520143 0.56759086 0.36311294 0.29277559 0.53341273 0.41538723 0.57384241 0.55353005 0.29659460 0.57909242 0.61243158 0.43346090 0.66921053 0.63289886 0.35585000 0.66753712 0.63537385 0.26858090 0.29067699 0.62025711 0.21967889 0.37611797 position of ions in cartesian coordinates (Angst): 6.31184190 10.55504680 4.77426435 7.86895230 7.94944960 4.04432895 3.96372930 9.13054060 3.29470695 19.50538950 12.76575260 7.41437475 16.62051720 11.61099000 7.45725105 17.99692110 15.50466240 7.41140775 7.92780810 9.81310040 4.14662595 4.91067300 10.72434400 3.56050920 10.66999260 10.80110720 5.28975990 13.33683360 9.50663200 5.28776565 11.10160980 8.45536300 7.15746525 18.32298090 11.48884220 6.70441155 19.42624650 14.49719080 6.74000220 19.22177610 8.43239680 6.64396050 17.27307660 6.40612940 5.58551640 17.11995390 7.32159080 8.51217045 8.30379960 10.46960720 2.67612015 9.12517080 10.22284340 5.21129175 5.64360930 11.24234880 2.14547340 3.84972480 11.94521120 3.96802065 18.22973940 11.65385520 5.05967850 18.91035030 9.99113160 7.06132590 19.30167390 14.27756700 5.08327740 20.85268260 15.32574300 6.97538415 11.70998190 9.53951520 5.91376470 10.22757840 9.21215420 8.43808395 13.97042700 11.11268020 5.36172555 17.85986820 7.39042220 6.91379700 18.17652630 7.69793440 9.81567330 18.32256390 5.15098140 5.02512405 5.96235450 9.98336880 5.65147695 6.54739320 11.57203020 5.13612255 7.54012890 10.87917820 2.21818545 7.71339630 7.48907500 5.03157510 8.82054360 7.56934340 3.64247760 7.06564950 7.61002380 3.37255245 3.16838970 9.25573760 2.54391405 3.49681950 8.77703860 4.22766870 4.63450650 8.33310760 2.94061755 5.08853340 11.70446240 1.49848995 2.99835450 11.69664620 4.35699090 11.16408390 11.20023120 3.94208790 10.63790700 11.97771640 6.20709765 14.06779860 8.46786280 6.08501925 13.40504580 9.14812340 3.83855970 10.15890360 7.47265420 6.55104315 12.28815510 7.77170440 7.74325890 9.27887130 9.54174000 8.27126430 10.70736750 9.82170500 9.09663390 14.68809960 11.39201440 4.69376190 14.13321000 11.55135380 6.26613360 19.37434950 12.79255160 8.50966950 20.52745740 12.39206480 7.22785170 18.60794250 12.49475820 4.72469415 16.61958600 11.42000700 8.54070525 15.98124060 10.85398360 6.97963980 16.17499650 12.60193140 7.27887165 17.97454050 16.51348840 6.97089600 18.05914410 15.61547800 8.50552410 17.03406570 15.02251960 7.18483695 19.53720570 15.02729380 4.51378740 20.86345380 16.02490680 7.64723475 19.56649320 8.33256660 5.19250245 20.39719170 8.02503820 7.46589855 16.02030600 5.76591100 6.07802145 17.02772580 7.26225880 4.39163385 16.00238190 8.30774460 8.60763615 16.60590150 5.93189200 8.68638630 18.37294740 8.66921800 10.03815795 18.98696580 7.11700000 10.01305680 19.06121550 5.37161800 4.36015485 18.60771330 4.39357780 5.64176955 -------------------------------------------------------------------------------------------------------- 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 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2387 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449291E+04 (-0.4420066E+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 = 14400.17232745 -Hartree energ DENC = -19918.18844241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92544560 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01001057 eigenvalues EBANDS = -1102.47871831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.29057508 eV energy without entropy = 1449.28056451 energy(sigma->0) = 1449.28723823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224251E+04 (-0.1149357E+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 = 14400.17232745 -Hartree energ DENC = -19918.18844241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92544560 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05525638 eigenvalues EBANDS = -2326.77510790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.03943130 eV energy without entropy = 224.98417492 energy(sigma->0) = 225.02101251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5875000E+03 (-0.5842163E+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 = 14400.17232745 -Hartree energ DENC = -19918.18844241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92544560 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02207371 eigenvalues EBANDS = -2914.24192397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.46056744 eV energy without entropy = -362.48264115 energy(sigma->0) = -362.46792534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7084969E+02 (-0.7058991E+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 = 14400.17232745 -Hartree energ DENC = -19918.18844241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92544560 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927927 eigenvalues EBANDS = -2985.10881946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.31025737 eV energy without entropy = -433.34953664 energy(sigma->0) = -433.32335046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1586644E+01 (-0.1584213E+01) number of electron 184.0000077 magnetization augmentation part 8.2835939 magnetization Broyden mixing: rms(total) = 0.42598E+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 = 14400.17232745 -Hartree energ DENC = -19918.18844241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92544560 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951483 eigenvalues EBANDS = -2986.69569903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89690138 eV energy without entropy = -434.93641621 energy(sigma->0) = -434.91007299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586841E+02 (-0.1475888E+02) number of electron 184.0000063 magnetization augmentation part 6.3906861 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20346.49601383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.20411604 PAW double counting = 10122.24299572 -9976.74934018 entropy T*S EENTRO = 0.04821309 eigenvalues EBANDS = -2532.69249610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02849222 eV energy without entropy = -389.07670531 energy(sigma->0) = -389.04456325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448093E+01 (-0.1353745E+01) number of electron 184.0000062 magnetization augmentation part 6.0988082 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.2870 1.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20489.41348007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39837604 PAW double counting = 15016.97167213 -14872.19943332 entropy T*S EENTRO = 0.02824377 eigenvalues EBANDS = -2393.77981066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.58039905 eV energy without entropy = -385.60864282 energy(sigma->0) = -385.58981364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1463175E+01 (-0.2242671E+00) number of electron 184.0000063 magnetization augmentation part 6.1952531 magnetization Broyden mixing: rms(total) = 0.43576E+00 rms(broyden)= 0.43568E+00 rms(prec ) = 0.45505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 2.2670 1.0724 1.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20562.72321509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36402950 PAW double counting = 17228.21556106 -17083.65291518 entropy T*S EENTRO = 0.03674985 eigenvalues EBANDS = -2322.77146736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11722418 eV energy without entropy = -384.15397403 energy(sigma->0) = -384.12947413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5410867E+00 (-0.1609706E+00) number of electron 184.0000061 magnetization augmentation part 6.1681903 magnetization Broyden mixing: rms(total) = 0.13098E+00 rms(broyden)= 0.13084E+00 rms(prec ) = 0.14946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 2.2900 1.1047 0.9365 0.9365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20645.11339443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52657480 PAW double counting = 18915.03152435 -18770.77579774 entropy T*S EENTRO = 0.02049090 eigenvalues EBANDS = -2243.67956845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57613752 eV energy without entropy = -383.59662842 energy(sigma->0) = -383.58296782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7761712E-01 (-0.2001628E-01) number of electron 184.0000062 magnetization augmentation part 6.1589996 magnetization Broyden mixing: rms(total) = 0.93564E-01 rms(broyden)= 0.93455E-01 rms(prec ) = 0.11019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 2.3053 1.1346 1.0014 0.8647 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20662.68105955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98865266 PAW double counting = 18985.75997995 -18841.47553713 entropy T*S EENTRO = 0.03653200 eigenvalues EBANDS = -2226.54112137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49852040 eV energy without entropy = -383.53505240 energy(sigma->0) = -383.51069773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2273583E-01 (-0.1829760E-01) number of electron 184.0000061 magnetization augmentation part 6.1541525 magnetization Broyden mixing: rms(total) = 0.94320E-01 rms(broyden)= 0.94171E-01 rms(prec ) = 0.11181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1855 2.2384 1.3382 1.1095 1.1095 0.9052 0.4120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20673.81821430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22470174 PAW double counting = 19007.93926455 -18863.62291362 entropy T*S EENTRO = 0.04407615 eigenvalues EBANDS = -2215.65673214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47578457 eV energy without entropy = -383.51986072 energy(sigma->0) = -383.49047662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1070826E-01 (-0.3559312E-01) number of electron 184.0000062 magnetization augmentation part 6.1583364 magnetization Broyden mixing: rms(total) = 0.94222E-01 rms(broyden)= 0.93974E-01 rms(prec ) = 0.10719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1240 2.0974 1.8167 1.0610 1.0610 0.7451 0.7451 0.3414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20686.69247701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41007889 PAW double counting = 18987.38204485 -18843.01623803 entropy T*S EENTRO = 0.04149766 eigenvalues EBANDS = -2203.00401570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46507631 eV energy without entropy = -383.50657397 energy(sigma->0) = -383.47890886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1981884E-01 (-0.1585281E-01) number of electron 184.0000062 magnetization augmentation part 6.1533490 magnetization Broyden mixing: rms(total) = 0.71846E-01 rms(broyden)= 0.71581E-01 rms(prec ) = 0.84541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1065 2.1021 2.1021 1.0893 1.0893 0.8257 0.8257 0.4090 0.4090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20695.74586485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57741473 PAW double counting = 18981.05861902 -18836.67342959 entropy T*S EENTRO = 0.04567146 eigenvalues EBANDS = -2194.12170129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44525747 eV energy without entropy = -383.49092893 energy(sigma->0) = -383.46048129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1181646E-01 (-0.7489203E-02) number of electron 184.0000062 magnetization augmentation part 6.1526855 magnetization Broyden mixing: rms(total) = 0.55974E-01 rms(broyden)= 0.55844E-01 rms(prec ) = 0.66221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2001 2.5846 2.5846 1.0725 1.0725 0.9638 0.9638 0.7610 0.3992 0.3992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20707.27934392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76547074 PAW double counting = 18976.15445255 -18831.74376893 entropy T*S EENTRO = 0.04526960 eigenvalues EBANDS = -2182.78955409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43344101 eV energy without entropy = -383.47871061 energy(sigma->0) = -383.44853088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5997506E-02 (-0.2254370E-02) number of electron 184.0000061 magnetization augmentation part 6.1496820 magnetization Broyden mixing: rms(total) = 0.34673E-01 rms(broyden)= 0.34450E-01 rms(prec ) = 0.41640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 2.9226 2.5816 1.1003 1.1003 1.0136 0.9276 0.9276 0.4808 0.4322 0.4322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20725.53501786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02650464 PAW double counting = 18948.46885964 -18804.01982972 entropy T*S EENTRO = 0.04512018 eigenvalues EBANDS = -2164.82711342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42744351 eV energy without entropy = -383.47256369 energy(sigma->0) = -383.44248357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2984778E-02 (-0.1480228E-02) number of electron 184.0000062 magnetization augmentation part 6.1489616 magnetization Broyden mixing: rms(total) = 0.16908E-01 rms(broyden)= 0.16867E-01 rms(prec ) = 0.22899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1995 3.2449 2.5327 0.9638 0.9638 1.1043 1.1043 0.9578 0.9578 0.4860 0.4398 0.4398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20732.75249403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11918619 PAW double counting = 18943.02338377 -18798.56786388 entropy T*S EENTRO = 0.04577284 eigenvalues EBANDS = -2157.71244622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43042829 eV energy without entropy = -383.47620112 energy(sigma->0) = -383.44568590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7089776E-02 (-0.3040299E-03) number of electron 184.0000062 magnetization augmentation part 6.1479371 magnetization Broyden mixing: rms(total) = 0.14180E-01 rms(broyden)= 0.14171E-01 rms(prec ) = 0.18751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2361 3.6029 2.4797 1.2451 1.2451 1.0330 1.0330 1.1042 0.8724 0.8724 0.4383 0.4383 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20739.24136326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17056728 PAW double counting = 18929.89796934 -18785.43691090 entropy T*S EENTRO = 0.04756310 eigenvalues EBANDS = -2151.28937668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43751806 eV energy without entropy = -383.48508117 energy(sigma->0) = -383.45337243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.9422493E-02 (-0.2632946E-03) number of electron 184.0000062 magnetization augmentation part 6.1472992 magnetization Broyden mixing: rms(total) = 0.10659E-01 rms(broyden)= 0.10625E-01 rms(prec ) = 0.14024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 3.7172 2.4965 1.3813 1.3813 1.0416 1.0416 0.9901 0.9901 0.7663 0.7663 0.4381 0.4381 0.4667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20746.16768316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21942868 PAW double counting = 18922.42593505 -18777.96349188 entropy T*S EENTRO = 0.05027333 eigenvalues EBANDS = -2144.42543561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44694055 eV energy without entropy = -383.49721388 energy(sigma->0) = -383.46369833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6424418E-02 (-0.2511172E-03) number of electron 184.0000062 magnetization augmentation part 6.1472842 magnetization Broyden mixing: rms(total) = 0.88825E-02 rms(broyden)= 0.88736E-02 rms(prec ) = 0.11362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 4.0452 2.5795 1.9583 1.1654 1.1654 1.2903 1.0309 1.0309 0.8882 0.8882 0.6800 0.4378 0.4378 0.4659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20749.34687218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22735685 PAW double counting = 18919.48487066 -18775.02205826 entropy T*S EENTRO = 0.05119191 eigenvalues EBANDS = -2141.26188700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45336497 eV energy without entropy = -383.50455688 energy(sigma->0) = -383.47042894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.7517987E-02 (-0.3902329E-03) number of electron 184.0000062 magnetization augmentation part 6.1470207 magnetization Broyden mixing: rms(total) = 0.18594E-01 rms(broyden)= 0.18557E-01 rms(prec ) = 0.20245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 4.5419 2.5584 2.2882 1.2595 0.9968 0.9968 0.9759 0.9759 0.9604 0.9604 0.6895 0.6895 0.4689 0.4384 0.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20752.46370131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23393397 PAW double counting = 18919.59257183 -18775.12928295 entropy T*S EENTRO = 0.04952290 eigenvalues EBANDS = -2138.15796045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46088296 eV energy without entropy = -383.51040586 energy(sigma->0) = -383.47739059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1246470E-03 (-0.2275860E-03) number of electron 184.0000062 magnetization augmentation part 6.1476167 magnetization Broyden mixing: rms(total) = 0.77986E-02 rms(broyden)= 0.77577E-02 rms(prec ) = 0.87786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 4.7706 2.5539 2.2964 0.8808 0.8808 0.9329 0.9329 1.1980 1.0361 1.0361 0.8866 0.8866 0.4381 0.4381 0.4524 0.4348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20753.70658675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24360563 PAW double counting = 18917.45033105 -18772.98562970 entropy T*S EENTRO = 0.05068592 eigenvalues EBANDS = -2136.92719751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46075831 eV energy without entropy = -383.51144424 energy(sigma->0) = -383.47765362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1462659E-02 (-0.5676031E-04) number of electron 184.0000062 magnetization augmentation part 6.1475472 magnetization Broyden mixing: rms(total) = 0.89808E-02 rms(broyden)= 0.89690E-02 rms(prec ) = 0.10361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 5.6057 2.6627 2.5336 1.2394 1.2394 1.2232 1.0495 1.0495 0.8659 0.8659 0.8439 0.8439 0.6714 0.6714 0.4694 0.4384 0.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20754.35939509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24849541 PAW double counting = 18917.68689137 -18773.22199902 entropy T*S EENTRO = 0.05111602 eigenvalues EBANDS = -2136.28136271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46222097 eV energy without entropy = -383.51333700 energy(sigma->0) = -383.47925965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5715874E-02 (-0.1346700E-03) number of electron 184.0000062 magnetization augmentation part 6.1471319 magnetization Broyden mixing: rms(total) = 0.59988E-02 rms(broyden)= 0.59701E-02 rms(prec ) = 0.67433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 6.4215 3.0482 2.2247 1.5848 1.5848 1.1867 1.1867 1.0415 1.0415 0.9943 0.8229 0.8229 0.6613 0.6613 0.7589 0.4692 0.4384 0.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20755.83549292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24721190 PAW double counting = 18923.62951453 -18779.16443080 entropy T*S EENTRO = 0.05012828 eigenvalues EBANDS = -2134.80890087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46793685 eV energy without entropy = -383.51806512 energy(sigma->0) = -383.48464627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5203514E-02 (-0.4901051E-04) number of electron 184.0000062 magnetization augmentation part 6.1469325 magnetization Broyden mixing: rms(total) = 0.43767E-02 rms(broyden)= 0.43753E-02 rms(prec ) = 0.47667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 6.7106 3.2308 2.2271 2.2271 1.1145 1.1145 1.0714 1.0714 1.0282 1.0282 0.9484 0.8288 0.8288 0.6514 0.6514 0.6839 0.4384 0.4384 0.4692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20756.89060314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24331935 PAW double counting = 18926.33710221 -18781.87127721 entropy T*S EENTRO = 0.05018797 eigenvalues EBANDS = -2133.75590258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47314036 eV energy without entropy = -383.52332833 energy(sigma->0) = -383.48986968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1332061E-02 (-0.6941095E-05) number of electron 184.0000062 magnetization augmentation part 6.1469803 magnetization Broyden mixing: rms(total) = 0.26859E-02 rms(broyden)= 0.26807E-02 rms(prec ) = 0.29133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 6.8690 3.1952 2.1974 1.6247 1.4751 1.4751 1.1604 1.1604 0.9944 0.9944 1.0021 1.0021 0.8247 0.8247 0.6581 0.6581 0.7069 0.4692 0.4384 0.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.09713520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24097115 PAW double counting = 18926.42625279 -18781.96013797 entropy T*S EENTRO = 0.05028257 eigenvalues EBANDS = -2133.54873880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47447242 eV energy without entropy = -383.52475499 energy(sigma->0) = -383.49123328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9563227E-03 (-0.7147226E-05) number of electron 184.0000062 magnetization augmentation part 6.1471103 magnetization Broyden mixing: rms(total) = 0.19420E-02 rms(broyden)= 0.19348E-02 rms(prec ) = 0.22058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 7.1017 3.2747 2.2388 2.1596 2.1596 1.3195 1.0660 1.0660 1.0937 1.0937 0.6555 0.6555 0.8568 0.8568 0.8753 0.8753 0.7629 0.7629 0.4692 0.4384 0.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.20367452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23919261 PAW double counting = 18924.39751315 -18779.93099184 entropy T*S EENTRO = 0.05047448 eigenvalues EBANDS = -2133.44197566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47542874 eV energy without entropy = -383.52590322 energy(sigma->0) = -383.49225357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1093726E-02 (-0.5898759E-05) number of electron 184.0000062 magnetization augmentation part 6.1470939 magnetization Broyden mixing: rms(total) = 0.26912E-02 rms(broyden)= 0.26888E-02 rms(prec ) = 0.29711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 7.3911 3.8637 2.4592 2.4592 1.9842 1.2114 1.2114 1.0956 1.0956 0.6552 0.6552 0.9023 0.9023 1.0255 1.0255 0.8214 0.8214 0.7957 0.7776 0.4384 0.4384 0.4692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.33116304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23797260 PAW double counting = 18923.80811340 -18779.34163334 entropy T*S EENTRO = 0.05059917 eigenvalues EBANDS = -2133.31444429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47652247 eV energy without entropy = -383.52712164 energy(sigma->0) = -383.49338886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8431475E-03 (-0.3635193E-05) number of electron 184.0000062 magnetization augmentation part 6.1471047 magnetization Broyden mixing: rms(total) = 0.28399E-02 rms(broyden)= 0.28391E-02 rms(prec ) = 0.31295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 7.8087 4.4748 2.5150 2.5150 1.4939 1.4939 1.5152 0.6570 0.6570 1.0749 1.0749 0.9400 0.9400 1.0624 1.0624 0.8289 0.8289 0.8952 0.8952 0.7265 0.4384 0.4384 0.4692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.42753710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23652106 PAW double counting = 18924.21938199 -18779.75290043 entropy T*S EENTRO = 0.05059545 eigenvalues EBANDS = -2133.21745964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47736562 eV energy without entropy = -383.52796107 energy(sigma->0) = -383.49423077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3378901E-03 (-0.5922523E-05) number of electron 184.0000062 magnetization augmentation part 6.1470563 magnetization Broyden mixing: rms(total) = 0.12169E-02 rms(broyden)= 0.12106E-02 rms(prec ) = 0.13355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 8.0414 4.6863 2.6248 2.6248 1.6657 1.6657 1.3963 0.6568 0.6568 1.1356 1.1356 0.9166 0.9166 1.0000 1.0000 0.9864 0.9864 0.8746 0.8746 0.4384 0.4384 0.4692 0.7107 0.7107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.47001041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23569924 PAW double counting = 18924.89282270 -18780.42642643 entropy T*S EENTRO = 0.05040536 eigenvalues EBANDS = -2133.17422701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47770351 eV energy without entropy = -383.52810887 energy(sigma->0) = -383.49450529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1836912E-03 (-0.1898954E-05) number of electron 184.0000062 magnetization augmentation part 6.1470445 magnetization Broyden mixing: rms(total) = 0.94547E-03 rms(broyden)= 0.94164E-03 rms(prec ) = 0.10138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 8.1142 4.7074 2.5872 2.5872 1.7750 1.7750 0.6568 0.6568 0.9405 0.9405 1.2184 1.2184 1.0828 1.0828 1.1191 0.9486 0.9486 0.8407 0.8407 0.4384 0.4384 0.4692 0.7542 0.7542 0.7074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.49116511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23532553 PAW double counting = 18925.15158606 -18780.68521255 entropy T*S EENTRO = 0.05032644 eigenvalues EBANDS = -2133.15278060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47788720 eV energy without entropy = -383.52821364 energy(sigma->0) = -383.49466268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4721071E-04 (-0.2167128E-06) number of electron 184.0000062 magnetization augmentation part 6.1470184 magnetization Broyden mixing: rms(total) = 0.71159E-03 rms(broyden)= 0.71084E-03 rms(prec ) = 0.77315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 8.2799 4.8158 2.6010 2.6010 1.7731 1.7731 1.3613 1.3613 0.6568 0.6568 1.2171 1.2171 1.0289 1.0289 0.8981 0.8981 0.8717 0.8717 0.9368 0.9368 0.9477 0.4384 0.4384 0.4692 0.7275 0.7275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.49941248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23534932 PAW double counting = 18925.38979311 -18780.92347693 entropy T*S EENTRO = 0.05033346 eigenvalues EBANDS = -2133.14455394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47793441 eV energy without entropy = -383.52826787 energy(sigma->0) = -383.49471223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1014743E-03 (-0.3541652E-06) number of electron 184.0000062 magnetization augmentation part 6.1470108 magnetization Broyden mixing: rms(total) = 0.67584E-03 rms(broyden)= 0.67446E-03 rms(prec ) = 0.74921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5862 8.5245 5.5245 2.7863 2.4401 2.1897 2.1897 1.7543 1.7543 0.6568 0.6568 1.1918 0.9627 0.9627 0.9755 0.9755 1.0222 1.0222 0.8391 0.8391 0.9679 0.9679 0.4384 0.4384 0.4692 0.7671 0.7671 0.7435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.50555870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23494075 PAW double counting = 18925.32187667 -18780.85555478 entropy T*S EENTRO = 0.05034195 eigenvalues EBANDS = -2133.13811482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47803588 eV energy without entropy = -383.52837784 energy(sigma->0) = -383.49481654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9134179E-04 (-0.4399176E-06) number of electron 184.0000062 magnetization augmentation part 6.1470155 magnetization Broyden mixing: rms(total) = 0.29860E-03 rms(broyden)= 0.29736E-03 rms(prec ) = 0.32135E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5719 8.5491 5.7830 2.8530 2.5371 2.1602 2.1602 1.7037 1.7037 0.6568 0.6568 0.9928 0.9928 1.0923 1.0923 1.0054 1.0054 0.8797 0.8797 0.9139 0.9139 0.4384 0.4384 0.4692 0.9406 0.8027 0.8027 0.7948 0.7948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.52017196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23498091 PAW double counting = 18925.30111417 -18780.83483308 entropy T*S EENTRO = 0.05036062 eigenvalues EBANDS = -2133.12361093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47812723 eV energy without entropy = -383.52848785 energy(sigma->0) = -383.49491410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1559138E-04 (-0.1183871E-06) number of electron 184.0000062 magnetization augmentation part 6.1470068 magnetization Broyden mixing: rms(total) = 0.26003E-03 rms(broyden)= 0.25983E-03 rms(prec ) = 0.28876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5738 8.5929 5.8693 3.0140 2.5381 2.0788 2.0788 1.7166 1.7166 1.3630 1.3630 0.6568 0.6568 0.9547 0.9547 0.9816 0.9816 1.0315 1.0315 0.8444 0.8444 0.4384 0.4384 0.9321 0.9321 0.8625 0.8625 0.4692 0.7185 0.7185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.52633744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23504107 PAW double counting = 18925.23335333 -18780.76709109 entropy T*S EENTRO = 0.05035722 eigenvalues EBANDS = -2133.11749894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47814282 eV energy without entropy = -383.52850004 energy(sigma->0) = -383.49492856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1693214E-04 (-0.8115606E-07) number of electron 184.0000062 magnetization augmentation part 6.1470025 magnetization Broyden mixing: rms(total) = 0.33220E-03 rms(broyden)= 0.33195E-03 rms(prec ) = 0.37358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5984 8.6264 6.1770 3.3494 2.5029 2.5029 1.8634 1.8634 1.5764 1.5764 1.5337 0.6568 0.6568 0.9746 0.9746 1.1138 1.1138 0.9305 0.9305 0.4384 0.4384 0.8335 0.8335 1.0009 1.0009 0.4692 0.8715 0.8715 0.7536 0.7591 0.7591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.53443240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23519404 PAW double counting = 18925.12122637 -18780.65497550 entropy T*S EENTRO = 0.05035862 eigenvalues EBANDS = -2133.10956393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47815975 eV energy without entropy = -383.52851837 energy(sigma->0) = -383.49494596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1589077E-04 (-0.7764703E-07) number of electron 184.0000062 magnetization augmentation part 6.1470085 magnetization Broyden mixing: rms(total) = 0.13250E-03 rms(broyden)= 0.13175E-03 rms(prec ) = 0.14441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6177 8.7042 6.4348 3.8550 2.5662 2.5662 1.8896 1.8896 1.6366 1.6366 1.2338 1.2338 1.2701 0.6568 0.6568 0.9773 0.9773 0.9555 0.9555 1.0273 1.0273 0.8385 0.8385 0.9140 0.9140 0.4384 0.4384 0.4692 0.8348 0.8348 0.7397 0.7397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.54122509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23528860 PAW double counting = 18925.03064697 -18780.56439550 entropy T*S EENTRO = 0.05037548 eigenvalues EBANDS = -2133.10289914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47817564 eV energy without entropy = -383.52855112 energy(sigma->0) = -383.49496747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7312006E-05 (-0.3892166E-07) number of electron 184.0000062 magnetization augmentation part 6.1470085 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.17232745 -Hartree energ DENC = -20757.54372757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23527099 PAW double counting = 18925.00646763 -18780.54019647 entropy T*S EENTRO = 0.05038186 eigenvalues EBANDS = -2133.10041243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47818295 eV energy without entropy = -383.52856481 energy(sigma->0) = -383.49497691 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4987.01132 3986.61755 5426.53066 643.65168 -455.60476 1344.62959 Hartree 6965.76001 6119.28054 7672.50606 545.61104 -384.67936 1296.76291 E(xc) -723.83182 -724.12857 -723.92217 0.26273 -0.29999 -0.07784 Local -13943.98296-12095.00294-15066.71374 -1181.89215 818.82768 -2643.62129 n-local -65.33190 -62.83362 -64.59294 -0.02658 -0.12509 -1.31861 augment 10.94238 10.19571 10.07153 -0.35199 1.45292 -0.04838 Kinetic 2746.23754 2742.10094 2722.00645 -6.84874 20.45490 4.17346 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4326755 -11.0076350 -11.3514081 0.4059961 0.0262870 0.4998360 in kB -1.8572218 -1.9595759 -2.0207743 0.0722753 0.0046796 0.0889807 external PRESSURE = -1.9458573 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.615E+02 0.465E+02 -.568E+01 0.415E+01 -.148E+01 0.502E-03 -.342E-03 0.536E-04 -.704E+02 0.118E+02 0.649E+02 0.755E+02 -.103E+02 -.696E+02 -.513E+01 -.152E+01 0.477E+01 -.202E-03 -.686E-04 0.183E-03 -.352E+02 0.834E+02 -.329E+02 0.371E+02 -.888E+02 0.372E+02 -.194E+01 0.540E+01 -.430E+01 -.894E-04 0.199E-03 -.200E-03 ----------------------------------------------------------------------------------------------- 0.383E+02 -.580E+02 -.317E+02 0.242E-12 -.284E-12 -.476E-12 -.383E+02 0.579E+02 0.317E+02 -.560E-03 -.278E-02 -.223E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.31184 10.55505 4.77426 -0.008869 0.000133 -0.005012 7.86895 7.94945 4.04433 -0.003831 0.003219 -0.001447 3.96373 9.13054 3.29471 -0.001662 0.000316 0.001759 19.50539 12.76575 7.41437 0.014669 -0.003157 -0.000946 16.62052 11.61099 7.45725 0.023834 -0.035198 0.029025 17.99692 15.50466 7.41141 0.005357 0.003563 -0.008479 7.92781 9.81310 4.14663 0.002277 0.006580 0.002742 4.91067 10.72434 3.56051 -0.002715 0.009010 -0.006050 10.66999 10.80111 5.28976 0.005237 -0.008405 -0.001782 13.33683 9.50663 5.28777 -0.018039 -0.025774 -0.010104 11.10161 8.45536 7.15747 0.009351 0.014537 -0.022732 18.32298 11.48884 6.70441 -0.000111 -0.013045 0.009760 19.42625 14.49719 6.74000 -0.002637 -0.015454 0.002895 19.22178 8.43240 6.64396 0.010373 -0.004940 -0.002042 17.27308 6.40613 5.58552 0.005411 -0.001273 0.000964 17.11995 7.32159 8.51217 0.003720 0.001816 -0.001267 8.30380 10.46961 2.67612 0.003485 -0.019620 0.008944 9.12517 10.22284 5.21129 0.006190 0.008779 -0.003587 5.64361 11.24235 2.14547 0.013083 -0.012898 0.023519 3.84972 11.94521 3.96802 0.027815 0.002607 -0.009179 18.22974 11.65386 5.05968 -0.002683 0.017343 0.005566 18.91035 9.99113 7.06133 0.012770 0.024520 0.008470 19.30167 14.27757 5.08328 0.008939 0.014999 -0.005641 20.85268 15.32574 6.97538 0.014842 0.051538 0.022505 11.70998 9.53952 5.91376 -0.012855 0.006305 -0.009890 10.22758 9.21215 8.43808 -0.023689 -0.004192 -0.014781 13.97043 11.11268 5.36173 -0.013939 -0.023921 -0.031074 17.85987 7.39042 6.91380 -0.005319 0.002927 0.009177 18.17653 7.69793 9.81567 -0.029083 -0.032961 -0.016553 18.32256 5.15098 5.02512 0.019032 0.017499 -0.025464 5.96235 9.98337 5.65148 0.004680 0.003991 -0.002882 6.54739 11.57203 5.13612 0.003338 -0.004788 -0.004445 7.54013 10.87918 2.21819 -0.008249 -0.001308 -0.006078 7.71340 7.48908 5.03158 -0.002606 -0.001363 -0.003490 8.82054 7.56934 3.64248 -0.003034 -0.007133 0.002143 7.06565 7.61002 3.37255 0.002163 -0.005820 0.003966 3.16839 9.25574 2.54391 -0.000195 0.000538 -0.000952 3.49682 8.77704 4.22767 -0.000195 0.001769 -0.001533 4.63451 8.33311 2.94062 -0.004018 -0.000901 0.000820 5.08853 11.70446 1.49849 -0.020006 0.015541 -0.017769 2.99835 11.69665 4.35699 -0.026217 -0.013165 0.013848 11.16408 11.20023 3.94209 -0.010913 0.000789 0.007348 10.63791 11.97772 6.20710 -0.003978 -0.009478 -0.003901 14.06780 8.46786 6.08502 -0.005442 0.032426 -0.027283 13.40505 9.14812 3.83856 -0.019667 -0.018592 0.011093 10.15890 7.47265 6.55104 -0.006965 -0.007673 0.006004 12.28816 7.77170 7.74326 -0.002256 -0.001469 0.003949 9.27887 9.54174 8.27126 0.019874 -0.007481 0.006188 10.70737 9.82170 9.09663 -0.003801 0.005314 0.003368 14.68810 11.39201 4.69376 -0.022586 0.005249 0.028895 14.13321 11.55135 6.26613 -0.027853 0.022025 -0.061986 19.37435 12.79255 8.50967 0.026712 0.012182 0.006250 20.52746 12.39206 7.22785 0.024954 0.018813 0.009262 18.60794 12.49476 4.72469 -0.015766 -0.017245 0.013350 16.61959 11.42001 8.54071 0.032776 0.014893 -0.001307 15.98124 10.85398 6.97964 -0.007368 0.001475 0.050329 16.17500 12.60193 7.27887 -0.006845 -0.003287 0.007955 17.97454 16.51349 6.97090 -0.000376 -0.000706 -0.001229 18.05914 15.61548 8.50552 0.004837 -0.000047 -0.001768 17.03407 15.02252 7.18484 0.000511 -0.000395 -0.003027 19.53721 15.02729 4.51379 -0.000969 -0.008765 0.000503 20.86345 16.02491 7.64723 0.001181 -0.017439 -0.020752 19.56649 8.33257 5.19250 0.004850 -0.003008 -0.002191 20.39719 8.02504 7.46590 0.003633 -0.009230 0.002892 16.02031 5.76591 6.07802 -0.003811 0.002084 0.002667 17.02773 7.26226 4.39163 0.000162 0.006995 -0.004248 16.00238 8.30774 8.60764 0.004013 -0.009500 0.000203 16.60590 5.93189 8.68639 0.006031 -0.001543 -0.000474 18.37295 8.66922 10.03816 0.008790 0.047377 0.010809 18.98697 7.11700 10.01306 0.021243 -0.012890 0.006331 19.06122 5.37162 4.36015 -0.024304 -0.006098 0.016414 18.60771 4.39358 5.64177 -0.003279 -0.006987 0.001430 ----------------------------------------------------------------------------------- total drift: -0.002963 -0.018972 -0.001926 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4781829526 eV energy without entropy= -383.5285648144 energy(sigma->0) = -383.49497691 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.673 1.507 0.017 2.197 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.960 0.265 1.903 10 0.679 0.984 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.962 0.336 1.965 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.966 2.232 0.014 3.212 28 0.975 2.194 0.006 3.175 29 0.961 2.242 0.014 3.217 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.161 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 754.371 User time (sec): 672.205 System time (sec): 82.167 Elapsed time (sec): 756.702 Maximum memory used (kb): 1316768. Average memory used (kb): N/A Minor page faults: 417866 Major page faults: 0 Voluntary context switches: 13080