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 00:00:24 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 0.364 0.521 0.424- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.377 0.412 0.570- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.468 0.506 0.413- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.578 0.361 0.308- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.514 0.404 0.462- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.501 0.262 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.345 0.488 0.535- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.419 0.563 0.420- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.240 0.472 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.184 0.389 0.681- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.236 0.323 0.525- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.573 0.395 0.425- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.562 0.272 0.290- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.640 0.515 0.459- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.630 0.623 0.596- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.600 0.649 0.406- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.348 0.549 0.610- 33 0.98 7 1.65 18 0.292 0.466 0.527- 9 1.64 7 1.65 19 0.421 0.608 0.515- 40 0.97 8 1.68 20 0.420 0.614 0.332- 41 0.97 8 1.66 21 0.602 0.346 0.493- 54 0.98 12 1.66 22 0.596 0.470 0.430- 14 1.65 12 1.65 23 0.577 0.234 0.384- 61 0.97 13 1.68 24 0.592 0.235 0.210- 62 0.97 13 1.67 25 0.220 0.393 0.589- 9 1.75 10 1.75 11 1.76 26 0.237 0.336 0.411- 48 1.02 49 1.02 11 1.72 27 0.137 0.437 0.674- 50 1.02 51 1.02 10 1.73 28 0.624 0.596 0.486- 14 1.74 15 1.75 16 1.76 29 0.611 0.630 0.297- 69 1.02 70 1.02 16 1.72 30 0.683 0.643 0.632- 72 1.02 71 1.02 15 1.73 31 0.364 0.481 0.374- 1 1.10 32 0.339 0.559 0.402- 1 1.11 33 0.372 0.581 0.597- 17 0.98 34 0.373 0.371 0.522- 2 1.10 35 0.364 0.394 0.635- 2 1.10 36 0.412 0.423 0.579- 2 1.10 37 0.500 0.534 0.413- 3 1.10 38 0.467 0.475 0.352- 3 1.10 39 0.469 0.472 0.471- 3 1.10 40 0.446 0.637 0.525- 19 0.97 41 0.448 0.623 0.303- 20 0.97 42 0.234 0.518 0.636- 9 1.49 43 0.214 0.499 0.480- 9 1.49 44 0.171 0.317 0.689- 10 1.49 45 0.207 0.413 0.763- 10 1.49 46 0.282 0.302 0.550- 11 1.49 47 0.203 0.270 0.545- 11 1.49 48 0.263 0.360 0.383- 26 1.02 49 0.208 0.346 0.377- 26 1.02 50 0.136 0.485 0.697- 27 1.02 51 0.114 0.431 0.624- 27 1.02 52 0.559 0.393 0.262- 4 1.10 53 0.613 0.366 0.289- 4 1.10 54 0.600 0.299 0.476- 21 0.98 55 0.495 0.437 0.417- 5 1.10 56 0.513 0.425 0.529- 5 1.10 57 0.497 0.355 0.464- 5 1.10 58 0.492 0.208 0.262- 6 1.10 59 0.492 0.286 0.203- 6 1.10 60 0.481 0.285 0.319- 6 1.10 61 0.580 0.185 0.382- 23 0.97 62 0.579 0.231 0.152- 24 0.97 63 0.662 0.486 0.539- 14 1.49 64 0.671 0.514 0.382- 14 1.49 65 0.603 0.686 0.603- 15 1.49 66 0.614 0.570 0.658- 15 1.49 67 0.550 0.649 0.415- 16 1.50 68 0.617 0.718 0.425- 16 1.49 69 0.595 0.592 0.267- 29 1.02 70 0.643 0.634 0.273- 29 1.02 71 0.705 0.606 0.650- 30 1.02 72 0.700 0.682 0.605- 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) 0.363994260 0.521370500 0.423764070 0.376591690 0.412402540 0.570214430 0.468306830 0.505887430 0.413303260 0.577967130 0.361287820 0.308101060 0.513934620 0.403556710 0.461715820 0.501113950 0.261597220 0.266552250 0.344957780 0.488367950 0.534820080 0.419235940 0.563487470 0.419578970 0.239707520 0.471993850 0.557492880 0.184020670 0.388917180 0.680770610 0.235662070 0.323260910 0.524991100 0.573190840 0.394857340 0.425082320 0.562016210 0.272201420 0.290191710 0.639567910 0.514741870 0.458758490 0.630320400 0.623368740 0.596134660 0.600188410 0.649476920 0.406348970 0.348196970 0.548640140 0.610085870 0.292036750 0.466379320 0.526884800 0.420833470 0.607909420 0.514675050 0.419556450 0.614375920 0.331792310 0.601816930 0.345784240 0.493108560 0.595838690 0.469893120 0.430107940 0.577298010 0.233570380 0.384463960 0.591734180 0.235205450 0.210303330 0.220056960 0.393272640 0.588925990 0.236880290 0.335627070 0.411373870 0.136514240 0.437252460 0.673589110 0.624074700 0.595822850 0.485838190 0.611177540 0.630435040 0.296774860 0.683345680 0.643184590 0.632294360 0.363546070 0.480937870 0.373730490 0.339061950 0.558543100 0.401765270 0.371984120 0.580772780 0.597029470 0.373271080 0.371404520 0.521716330 0.363917190 0.394345730 0.634718320 0.412303890 0.423379840 0.578507850 0.500087170 0.533536220 0.412528500 0.466880760 0.475297380 0.352331640 0.469271320 0.471725870 0.470734190 0.446091290 0.637213980 0.524961960 0.447898580 0.623185500 0.303021310 0.233918320 0.517637590 0.635507870 0.214181990 0.498536260 0.479796640 0.171128950 0.317221890 0.688903450 0.207056360 0.413256150 0.762671260 0.281587430 0.301572230 0.549900030 0.202527600 0.269843070 0.545264810 0.263313440 0.359628760 0.383434470 0.208405080 0.346292680 0.377367140 0.136316130 0.484838470 0.697371070 0.113840620 0.431317620 0.623825540 0.558551720 0.393056350 0.262158700 0.613294560 0.366434000 0.288511500 0.600265870 0.298644140 0.475625400 0.494819420 0.436532760 0.417159530 0.512720320 0.425036880 0.529233320 0.497147960 0.354648020 0.464098610 0.491777190 0.208494340 0.261895470 0.491883660 0.285780300 0.203175810 0.480691540 0.284526600 0.319279150 0.579954390 0.185223820 0.382217120 0.578525040 0.231194080 0.151583250 0.661574300 0.485927010 0.539403590 0.671301120 0.514312690 0.382114910 0.603049670 0.685629740 0.602942240 0.614194990 0.570457310 0.658169780 0.550452410 0.648562260 0.414532670 0.617117240 0.718252660 0.425056700 0.594923480 0.591687150 0.267257740 0.642859910 0.633743350 0.272963230 0.704711170 0.606029020 0.650350540 0.700289610 0.682337850 0.605230570 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) 0.36399426 0.52137050 0.42376407 0.37659169 0.41240254 0.57021443 0.46830683 0.50588743 0.41330326 0.57796713 0.36128782 0.30810106 0.51393462 0.40355671 0.46171582 0.50111395 0.26159722 0.26655225 0.34495778 0.48836795 0.53482008 0.41923594 0.56348747 0.41957897 0.23970752 0.47199385 0.55749288 0.18402067 0.38891718 0.68077061 0.23566207 0.32326091 0.52499110 0.57319084 0.39485734 0.42508232 0.56201621 0.27220142 0.29019171 0.63956791 0.51474187 0.45875849 0.63032040 0.62336874 0.59613466 0.60018841 0.64947692 0.40634897 0.34819697 0.54864014 0.61008587 0.29203675 0.46637932 0.52688480 0.42083347 0.60790942 0.51467505 0.41955645 0.61437592 0.33179231 0.60181693 0.34578424 0.49310856 0.59583869 0.46989312 0.43010794 0.57729801 0.23357038 0.38446396 0.59173418 0.23520545 0.21030333 0.22005696 0.39327264 0.58892599 0.23688029 0.33562707 0.41137387 0.13651424 0.43725246 0.67358911 0.62407470 0.59582285 0.48583819 0.61117754 0.63043504 0.29677486 0.68334568 0.64318459 0.63229436 0.36354607 0.48093787 0.37373049 0.33906195 0.55854310 0.40176527 0.37198412 0.58077278 0.59702947 0.37327108 0.37140452 0.52171633 0.36391719 0.39434573 0.63471832 0.41230389 0.42337984 0.57850785 0.50008717 0.53353622 0.41252850 0.46688076 0.47529738 0.35233164 0.46927132 0.47172587 0.47073419 0.44609129 0.63721398 0.52496196 0.44789858 0.62318550 0.30302131 0.23391832 0.51763759 0.63550787 0.21418199 0.49853626 0.47979664 0.17112895 0.31722189 0.68890345 0.20705636 0.41325615 0.76267126 0.28158743 0.30157223 0.54990003 0.20252760 0.26984307 0.54526481 0.26331344 0.35962876 0.38343447 0.20840508 0.34629268 0.37736714 0.13631613 0.48483847 0.69737107 0.11384062 0.43131762 0.62382554 0.55855172 0.39305635 0.26215870 0.61329456 0.36643400 0.28851150 0.60026587 0.29864414 0.47562540 0.49481942 0.43653276 0.41715953 0.51272032 0.42503688 0.52923332 0.49714796 0.35464802 0.46409861 0.49177719 0.20849434 0.26189547 0.49188366 0.28578030 0.20317581 0.48069154 0.28452660 0.31927915 0.57995439 0.18522382 0.38221712 0.57852504 0.23119408 0.15158325 0.66157430 0.48592701 0.53940359 0.67130112 0.51431269 0.38211491 0.60304967 0.68562974 0.60294224 0.61419499 0.57045731 0.65816978 0.55045241 0.64856226 0.41453267 0.61711724 0.71825266 0.42505670 0.59492348 0.59168715 0.26725774 0.64285991 0.63374335 0.27296323 0.70471117 0.60602902 0.65035054 0.70028961 0.68233785 0.60523057 position of ions in cartesian coordinates (Angst): 10.91982780 10.42741000 6.35646105 11.29775070 8.24805080 8.55321645 14.04920490 10.11774860 6.19954890 17.33901390 7.22575640 4.62151590 15.41803860 8.07113420 6.92573730 15.03341850 5.23194440 3.99828375 10.34873340 9.76735900 8.02230120 12.57707820 11.26974940 6.29368455 7.19122560 9.43987700 8.36239320 5.52062010 7.77834360 10.21155915 7.06986210 6.46521820 7.87486650 17.19572520 7.89714680 6.37623480 16.86048630 5.44402840 4.35287565 19.18703730 10.29483740 6.88137735 18.90961200 12.46737480 8.94201990 18.00565230 12.98953840 6.09523455 10.44590910 10.97280280 9.15128805 8.76110250 9.32758640 7.90327200 12.62500410 12.15818840 7.72012575 12.58669350 12.28751840 4.97688465 18.05450790 6.91568480 7.39662840 17.87516070 9.39786240 6.45161910 17.31894030 4.67140760 5.76695940 17.75202540 4.70410900 3.15454995 6.60170880 7.86545280 8.83388985 7.10640870 6.71254140 6.17060805 4.09542720 8.74504920 10.10383665 18.72224100 11.91645700 7.28757285 18.33532620 12.60870080 4.45162290 20.50037040 12.86369180 9.48441540 10.90638210 9.61875740 5.60595735 10.17185850 11.17086200 6.02647905 11.15952360 11.61545560 8.95544205 11.19813240 7.42809040 7.82574495 10.91751570 7.88691460 9.52077480 12.36911670 8.46759680 8.67761775 15.00261510 10.67072440 6.18792750 14.00642280 9.50594760 5.28497460 14.07813960 9.43451740 7.06101285 13.38273870 12.74427960 7.87442940 13.43695740 12.46371000 4.54531965 7.01754960 10.35275180 9.53261805 6.42545970 9.97072520 7.19694960 5.13386850 6.34443780 10.33355175 6.21169080 8.26512300 11.44006890 8.44762290 6.03144460 8.24850045 6.07582800 5.39686140 8.17897215 7.89940320 7.19257520 5.75151705 6.25215240 6.92585360 5.66050710 4.08948390 9.69676940 10.46056605 3.41521860 8.62635240 9.35738310 16.75655160 7.86112700 3.93238050 18.39883680 7.32868000 4.32767250 18.00797610 5.97288280 7.13438100 14.84458260 8.73065520 6.25739295 15.38160960 8.50073760 7.93849980 14.91443880 7.09296040 6.96147915 14.75331570 4.16988680 3.92843205 14.75650980 5.71560600 3.04763715 14.42074620 5.69053200 4.78918725 17.39863170 3.70447640 5.73325680 17.35575120 4.62388160 2.27374875 19.84722900 9.71854020 8.09105385 20.13903360 10.28625380 5.73172365 18.09149010 13.71259480 9.04413360 18.42584970 11.40914620 9.87254670 16.51357230 12.97124520 6.21799005 18.51351720 14.36505320 6.37585050 17.84770440 11.83374300 4.00886610 19.28579730 12.67486700 4.09444845 21.14133510 12.12058040 9.75525810 21.00868830 13.64675700 9.07845855 -------------------------------------------------------------------------------------------------------- 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 1508469. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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 2396 Maximum index for augmentation-charges 4249 (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) : 0.1511311E+04 (-0.4357505E+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 = 16000.87613546 -Hartree energ DENC = -21513.24412090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.72366148 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03773186 eigenvalues EBANDS = -1046.85653520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1511.31136115 eV energy without entropy = 1511.34909301 energy(sigma->0) = 1511.32393844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1257791E+04 (-0.1182095E+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 = 16000.87613546 -Hartree energ DENC = -21513.24412090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.72366148 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00799636 eigenvalues EBANDS = -2304.69345932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.52016524 eV energy without entropy = 253.51216889 energy(sigma->0) = 253.51749979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6151189E+03 (-0.6108158E+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 = 16000.87613546 -Hartree energ DENC = -21513.24412090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.72366148 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01648735 eigenvalues EBANDS = -2919.82084019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.59872464 eV energy without entropy = -361.61521198 energy(sigma->0) = -361.60422042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7022777E+02 (-0.6994482E+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 = 16000.87613546 -Hartree energ DENC = -21513.24412090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.72366148 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03031902 eigenvalues EBANDS = -2990.06244313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.82649590 eV energy without entropy = -431.85681492 energy(sigma->0) = -431.83660224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1524057E+01 (-0.1521532E+01) number of electron 183.9999975 magnetization augmentation part 8.2920863 magnetization Broyden mixing: rms(total) = 0.42664E+01 rms(broyden)= 0.42639E+01 rms(prec ) = 0.44265E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -21513.24412090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.72366148 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03039655 eigenvalues EBANDS = -2991.58657727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.35055251 eV energy without entropy = -433.38094906 energy(sigma->0) = -433.36068470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4600337E+02 (-0.1498932E+02) number of electron 183.9999977 magnetization augmentation part 6.3927846 magnetization Broyden mixing: rms(total) = 0.20871E+01 rms(broyden)= 0.20863E+01 rms(prec ) = 0.21250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 1.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -21939.66042552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.96181980 PAW double counting = 10128.12618111 -9982.64571092 entropy T*S EENTRO = 0.03851054 eigenvalues EBANDS = -2539.28539690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.34718085 eV energy without entropy = -387.38569139 energy(sigma->0) = -387.36001770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3529524E+01 (-0.1227374E+01) number of electron 183.9999976 magnetization augmentation part 6.1047520 magnetization Broyden mixing: rms(total) = 0.10429E+01 rms(broyden)= 0.10427E+01 rms(prec ) = 0.10677E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 1.2917 1.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22079.42746828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.08269477 PAW double counting = 15040.85948321 -14896.10039287 entropy T*S EENTRO = 0.03888919 eigenvalues EBANDS = -2403.38870347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.81765640 eV energy without entropy = -383.85654559 energy(sigma->0) = -383.83061946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1421093E+01 (-0.2288130E+00) number of electron 183.9999977 magnetization augmentation part 6.1958826 magnetization Broyden mixing: rms(total) = 0.42450E+00 rms(broyden)= 0.42444E+00 rms(prec ) = 0.44320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 2.2676 1.0784 1.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22152.20484616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.11857513 PAW double counting = 17316.79850505 -17172.26357191 entropy T*S EENTRO = 0.02028603 eigenvalues EBANDS = -2332.98335220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39656300 eV energy without entropy = -382.41684904 energy(sigma->0) = -382.40332502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5570744E+00 (-0.7194610E-01) number of electron 183.9999975 magnetization augmentation part 6.1667506 magnetization Broyden mixing: rms(total) = 0.10655E+00 rms(broyden)= 0.10639E+00 rms(prec ) = 0.12498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 2.3122 1.0774 0.9764 0.9764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22232.15859145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23348413 PAW double counting = 18966.42385099 -18822.18892575 entropy T*S EENTRO = 0.04032124 eigenvalues EBANDS = -2256.30746879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83948858 eV energy without entropy = -381.87980981 energy(sigma->0) = -381.85292899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.5802771E-01 (-0.1409766E-01) number of electron 183.9999976 magnetization augmentation part 6.1562311 magnetization Broyden mixing: rms(total) = 0.78319E-01 rms(broyden)= 0.78204E-01 rms(prec ) = 0.94359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2504 2.2768 1.3127 0.9860 0.9860 0.6905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22250.55172616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76623592 PAW double counting = 19054.97704045 -18910.71264324 entropy T*S EENTRO = 0.05119964 eigenvalues EBANDS = -2238.42940854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78146087 eV energy without entropy = -381.83266051 energy(sigma->0) = -381.79852742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1981855E-01 (-0.7119031E-02) number of electron 183.9999976 magnetization augmentation part 6.1552963 magnetization Broyden mixing: rms(total) = 0.61956E-01 rms(broyden)= 0.61847E-01 rms(prec ) = 0.77726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 2.1400 1.8235 1.0883 1.0883 0.7287 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22262.05233477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97225331 PAW double counting = 19044.86718740 -18900.55487086 entropy T*S EENTRO = 0.05319533 eigenvalues EBANDS = -2227.16491378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.76164232 eV energy without entropy = -381.81483765 energy(sigma->0) = -381.77937410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1875918E-01 (-0.8282120E-02) number of electron 183.9999976 magnetization augmentation part 6.1566945 magnetization Broyden mixing: rms(total) = 0.49615E-01 rms(broyden)= 0.49419E-01 rms(prec ) = 0.62012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 2.4217 2.4217 1.1067 1.1067 0.9022 0.6724 0.3757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22277.10858497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22713933 PAW double counting = 19033.82639624 -18889.46307889 entropy T*S EENTRO = 0.05232453 eigenvalues EBANDS = -2212.39492044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.74288315 eV energy without entropy = -381.79520767 energy(sigma->0) = -381.76032466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1238068E-01 (-0.3158093E-02) number of electron 183.9999977 magnetization augmentation part 6.1543336 magnetization Broyden mixing: rms(total) = 0.35822E-01 rms(broyden)= 0.35735E-01 rms(prec ) = 0.45573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 2.5002 2.5002 1.0906 1.0906 0.8354 0.8354 0.5833 0.4009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22295.19862976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55636197 PAW double counting = 19028.76559451 -18884.35542209 entropy T*S EENTRO = 0.05019736 eigenvalues EBANDS = -2194.66644551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73050247 eV energy without entropy = -381.78069983 energy(sigma->0) = -381.74723492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.3296361E-02 (-0.3756767E-02) number of electron 183.9999976 magnetization augmentation part 6.1517241 magnetization Broyden mixing: rms(total) = 0.37335E-01 rms(broyden)= 0.37176E-01 rms(prec ) = 0.46684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 2.7313 2.7313 1.1043 1.1043 0.8944 0.8944 0.8444 0.4064 0.3319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22299.21540241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60948272 PAW double counting = 19012.97248719 -18868.55484702 entropy T*S EENTRO = 0.05444375 eigenvalues EBANDS = -2190.71780412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73379883 eV energy without entropy = -381.78824258 energy(sigma->0) = -381.75194675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1029051E-02 (-0.1068754E-02) number of electron 183.9999976 magnetization augmentation part 6.1497455 magnetization Broyden mixing: rms(total) = 0.18812E-01 rms(broyden)= 0.18706E-01 rms(prec ) = 0.25232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2251 2.8958 2.6102 1.2452 1.2452 1.0157 1.0157 0.7434 0.7434 0.4000 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22310.13220382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76793534 PAW double counting = 19000.78912252 -18856.35476563 entropy T*S EENTRO = 0.05112272 eigenvalues EBANDS = -2179.97388007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73482788 eV energy without entropy = -381.78595060 energy(sigma->0) = -381.75186879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9497376E-02 (-0.1332104E-02) number of electron 183.9999976 magnetization augmentation part 6.1486311 magnetization Broyden mixing: rms(total) = 0.25285E-01 rms(broyden)= 0.25215E-01 rms(prec ) = 0.30329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 3.3786 2.5106 1.5099 1.1547 1.1547 0.8323 0.8323 0.6886 0.6886 0.3870 0.3178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22316.08826029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82685645 PAW double counting = 18995.10440977 -18850.67116780 entropy T*S EENTRO = 0.05299760 eigenvalues EBANDS = -2174.08700204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.74432526 eV energy without entropy = -381.79732285 energy(sigma->0) = -381.76199112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.7044355E-02 (-0.5466676E-03) number of electron 183.9999976 magnetization augmentation part 6.1488460 magnetization Broyden mixing: rms(total) = 0.10184E-01 rms(broyden)= 0.10036E-01 rms(prec ) = 0.14001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 4.2015 2.4468 2.1319 1.1121 1.1121 0.9728 0.9728 0.8148 0.6939 0.6939 0.3875 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22322.34584106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87501657 PAW double counting = 18981.66874627 -18837.22758249 entropy T*S EENTRO = 0.05043784 eigenvalues EBANDS = -2167.88998779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.75136961 eV energy without entropy = -381.80180745 energy(sigma->0) = -381.76818222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1045933E-01 (-0.2959772E-03) number of electron 183.9999976 magnetization augmentation part 6.1493964 magnetization Broyden mixing: rms(total) = 0.59425E-02 rms(broyden)= 0.59310E-02 rms(prec ) = 0.81447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 5.0250 2.5143 2.3178 1.2005 1.2005 1.0268 0.8875 0.8875 0.8439 0.6722 0.6722 0.3871 0.3158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22328.77393817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91301280 PAW double counting = 18971.98999510 -18827.54258198 entropy T*S EENTRO = 0.05110039 eigenvalues EBANDS = -2161.51725812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.76182894 eV energy without entropy = -381.81292932 energy(sigma->0) = -381.77886240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7589189E-02 (-0.9200925E-04) number of electron 183.9999976 magnetization augmentation part 6.1493804 magnetization Broyden mixing: rms(total) = 0.40183E-02 rms(broyden)= 0.40158E-02 rms(prec ) = 0.54659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 5.6229 2.6021 2.4599 1.3438 1.1844 1.1844 1.0067 1.0067 0.7521 0.7521 0.6919 0.6919 0.3870 0.3158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22331.77674212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92319768 PAW double counting = 18969.91094703 -18825.46309985 entropy T*S EENTRO = 0.05096654 eigenvalues EBANDS = -2158.53252845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.76941813 eV energy without entropy = -381.82038466 energy(sigma->0) = -381.78640697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7288499E-02 (-0.4205537E-04) number of electron 183.9999976 magnetization augmentation part 6.1488345 magnetization Broyden mixing: rms(total) = 0.35478E-02 rms(broyden)= 0.35399E-02 rms(prec ) = 0.45155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 6.4132 3.1894 2.4175 2.0033 1.2447 1.2447 0.9113 0.9113 0.9541 0.9541 0.6750 0.6750 0.7121 0.3870 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22333.23269895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92151436 PAW double counting = 18974.66564594 -18830.21880585 entropy T*S EENTRO = 0.05125442 eigenvalues EBANDS = -2157.08145760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.77670663 eV energy without entropy = -381.82796104 energy(sigma->0) = -381.79379143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7342902E-02 (-0.5621518E-04) number of electron 183.9999976 magnetization augmentation part 6.1485745 magnetization Broyden mixing: rms(total) = 0.29247E-02 rms(broyden)= 0.29212E-02 rms(prec ) = 0.33696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5725 7.0128 3.4784 2.3230 2.3230 1.2085 1.2085 1.0098 1.0098 1.0430 0.8595 0.8595 0.6805 0.6805 0.7614 0.3870 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.40229708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91378705 PAW double counting = 18980.39924846 -18835.95225844 entropy T*S EENTRO = 0.05114556 eigenvalues EBANDS = -2155.91151612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78404953 eV energy without entropy = -381.83519508 energy(sigma->0) = -381.80109805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2401327E-02 (-0.1824620E-04) number of electron 183.9999976 magnetization augmentation part 6.1487209 magnetization Broyden mixing: rms(total) = 0.14299E-02 rms(broyden)= 0.14151E-02 rms(prec ) = 0.17449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5925 7.4870 3.6955 2.3900 2.3900 1.2132 1.2132 1.1868 1.0332 1.0332 0.8916 0.8916 0.6782 0.6782 0.8252 0.7620 0.3870 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.60404466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90763909 PAW double counting = 18980.27174476 -18835.82361597 entropy T*S EENTRO = 0.05099609 eigenvalues EBANDS = -2155.70701122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78645085 eV energy without entropy = -381.83744695 energy(sigma->0) = -381.80344955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1471564E-02 (-0.7857877E-05) number of electron 183.9999976 magnetization augmentation part 6.1488854 magnetization Broyden mixing: rms(total) = 0.85446E-03 rms(broyden)= 0.85257E-03 rms(prec ) = 0.10557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6271 7.7867 4.0688 2.4282 2.4282 1.6497 1.0734 1.0734 1.1635 1.1635 0.9359 0.9359 0.8924 0.8924 0.6783 0.6783 0.7359 0.3870 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.70743941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90511568 PAW double counting = 18979.92813607 -18835.47966093 entropy T*S EENTRO = 0.05106343 eigenvalues EBANDS = -2155.60297833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78792242 eV energy without entropy = -381.83898585 energy(sigma->0) = -381.80494356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.8833926E-03 (-0.3630197E-05) number of electron 183.9999976 magnetization augmentation part 6.1488168 magnetization Broyden mixing: rms(total) = 0.78483E-03 rms(broyden)= 0.78346E-03 rms(prec ) = 0.92704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6996 8.3581 4.6188 2.6358 2.6358 1.8998 1.4014 1.1377 1.1377 1.0997 1.0997 0.9128 0.9128 0.6789 0.6789 0.8020 0.7896 0.7896 0.3870 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.72945781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90396721 PAW double counting = 18979.96868293 -18835.52051092 entropy T*S EENTRO = 0.05102753 eigenvalues EBANDS = -2155.58035580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78880581 eV energy without entropy = -381.83983334 energy(sigma->0) = -381.80581499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.5614964E-03 (-0.3511940E-05) number of electron 183.9999976 magnetization augmentation part 6.1487291 magnetization Broyden mixing: rms(total) = 0.39984E-03 rms(broyden)= 0.39703E-03 rms(prec ) = 0.47343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6794 8.4052 4.8850 2.6413 2.6413 1.8252 1.4649 1.0833 1.0833 1.1437 1.1437 0.9580 0.9580 0.6797 0.6797 0.8694 0.8694 0.7773 0.7773 0.3870 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.75872463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90385044 PAW double counting = 18979.80194396 -18835.35386853 entropy T*S EENTRO = 0.05107251 eigenvalues EBANDS = -2155.55148212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78936731 eV energy without entropy = -381.84043982 energy(sigma->0) = -381.80639148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1183298E-03 (-0.4524441E-06) number of electron 183.9999976 magnetization augmentation part 6.1487166 magnetization Broyden mixing: rms(total) = 0.34520E-03 rms(broyden)= 0.34448E-03 rms(prec ) = 0.41626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 8.4645 5.2570 2.8144 2.5912 1.7014 1.7014 1.2163 1.2163 1.3857 1.1366 1.1366 0.9411 0.9411 0.6790 0.6790 0.8520 0.7970 0.7970 0.7487 0.3870 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.75149430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90343767 PAW double counting = 18979.70946630 -18835.26141975 entropy T*S EENTRO = 0.05108592 eigenvalues EBANDS = -2155.55840253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78948564 eV energy without entropy = -381.84057155 energy(sigma->0) = -381.80651428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1396240E-03 (-0.7248303E-06) number of electron 183.9999976 magnetization augmentation part 6.1487588 magnetization Broyden mixing: rms(total) = 0.21924E-03 rms(broyden)= 0.21847E-03 rms(prec ) = 0.25702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7060 8.6313 5.4169 3.0894 2.4706 2.2214 1.4876 1.1313 1.1313 1.2834 1.2834 1.1259 0.9873 0.9873 0.9557 0.9557 0.3157 0.3870 0.6789 0.6789 0.7956 0.7956 0.7224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.75185088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90313479 PAW double counting = 18979.47803164 -18835.02998096 entropy T*S EENTRO = 0.05106488 eigenvalues EBANDS = -2155.55786578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78962526 eV energy without entropy = -381.84069014 energy(sigma->0) = -381.80664689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6120602E-04 (-0.2107659E-06) number of electron 183.9999976 magnetization augmentation part 6.1487662 magnetization Broyden mixing: rms(total) = 0.18830E-03 rms(broyden)= 0.18806E-03 rms(prec ) = 0.21963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 8.6729 5.6881 3.3205 2.4079 2.4079 1.8475 1.2574 1.2574 1.1714 1.1714 1.1532 1.1532 1.0409 0.9450 0.9450 0.3157 0.3870 0.6789 0.6789 0.8219 0.8219 0.7970 0.7037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.75939210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90329312 PAW double counting = 18979.41637126 -18834.96836059 entropy T*S EENTRO = 0.05105750 eigenvalues EBANDS = -2155.55049670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78968647 eV energy without entropy = -381.84074397 energy(sigma->0) = -381.80670563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3880214E-04 (-0.1953007E-06) number of electron 183.9999976 magnetization augmentation part 6.1487380 magnetization Broyden mixing: rms(total) = 0.98846E-04 rms(broyden)= 0.98589E-04 rms(prec ) = 0.11755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7441 8.8085 5.8562 3.6213 2.4092 2.4092 2.3166 1.2212 1.2212 1.1903 1.1903 1.1509 1.1509 1.0797 1.0797 0.9501 0.9501 0.3157 0.3870 0.6790 0.6790 0.8165 0.8165 0.8343 0.7260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.75829452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90343203 PAW double counting = 18979.46657811 -18835.01862104 entropy T*S EENTRO = 0.05106296 eigenvalues EBANDS = -2155.55172386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78972527 eV energy without entropy = -381.84078823 energy(sigma->0) = -381.80674626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2435965E-04 (-0.8886691E-07) number of electron 183.9999976 magnetization augmentation part 6.1487328 magnetization Broyden mixing: rms(total) = 0.66577E-04 rms(broyden)= 0.66448E-04 rms(prec ) = 0.77631E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7781 8.9117 6.2205 4.1045 2.5933 2.5933 1.9124 1.9124 1.2103 1.2103 1.1706 1.1706 1.1240 1.1240 1.1402 0.9498 0.9498 0.3157 0.3870 0.6790 0.6790 0.8678 0.8678 0.8168 0.8168 0.7241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.76039089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90338857 PAW double counting = 18979.45283973 -18835.00484854 entropy T*S EENTRO = 0.05106469 eigenvalues EBANDS = -2155.54964424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78974963 eV energy without entropy = -381.84081432 energy(sigma->0) = -381.80677119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1151796E-04 (-0.4758030E-07) number of electron 183.9999976 magnetization augmentation part 6.1487362 magnetization Broyden mixing: rms(total) = 0.40656E-04 rms(broyden)= 0.40588E-04 rms(prec ) = 0.49923E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7988 8.9932 6.5202 4.4834 2.7647 2.5902 1.8898 1.8898 1.2264 1.2264 1.1857 1.1857 1.2896 1.2896 0.3157 0.3870 0.6789 0.6789 0.9505 0.9505 1.0655 1.0655 0.9700 0.8193 0.8193 0.8034 0.7284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.75831183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90334309 PAW double counting = 18979.43246431 -18834.98445324 entropy T*S EENTRO = 0.05106615 eigenvalues EBANDS = -2155.55171069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78976115 eV energy without entropy = -381.84082730 energy(sigma->0) = -381.80678320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.6894665E-05 (-0.2573171E-07) number of electron 183.9999976 magnetization augmentation part 6.1487362 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16000.87613546 -Hartree energ DENC = -22334.75699679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90327794 PAW double counting = 18979.45173543 -18835.00370219 entropy T*S EENTRO = 0.05106488 eigenvalues EBANDS = -2155.55298836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78976804 eV energy without entropy = -381.84083292 energy(sigma->0) = -381.80678967 -------------------------------------------------------------------------------------------------------- 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 -57.6129 2 -57.5545 3 -57.9465 4 -57.6633 5 -57.1580 6 -58.0186 7 -93.1879 8 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-.356E+01 -.557E+01 0.277E+01 -.729E-05 0.339E-06 -.215E-04 ----------------------------------------------------------------------------------------------- -.441E+02 0.227E+02 0.920E+02 0.355E-12 -.213E-12 -.323E-12 0.441E+02 -.226E+02 -.920E+02 -.769E-03 0.669E-03 0.147E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.91983 10.42741 6.35646 -0.007593 -0.018249 0.020959 11.29775 8.24805 8.55322 0.003341 0.002156 -0.002918 14.04920 10.11775 6.19955 -1.718228 2.254621 -0.099747 17.33901 7.22576 4.62152 -0.001139 0.030178 -0.017630 15.41804 8.07113 6.92574 1.355811 -1.619261 -0.131731 15.03342 5.23194 3.99828 -0.004949 0.010706 -0.005744 10.34873 9.76736 8.02230 -0.023191 0.011293 -0.001578 12.57708 11.26975 6.29368 -0.027860 0.265475 -0.163445 7.19123 9.43988 8.36239 -0.014397 0.002542 -0.001297 5.52062 7.77834 10.21156 0.003425 -0.002154 0.003312 7.06986 6.46522 7.87487 0.000005 -0.006115 -0.012251 17.19573 7.89715 6.37623 -0.227686 -0.333504 0.250882 16.86049 5.44403 4.35288 0.013019 0.010281 0.040430 19.18704 10.29484 6.88138 0.025784 -0.088343 0.020021 18.90961 12.46737 8.94202 0.196999 0.068026 0.112819 18.00565 12.98954 6.09523 0.005428 0.027080 0.253749 10.44591 10.97280 9.15129 0.001586 -0.013245 -0.007023 8.76110 9.32759 7.90327 0.007192 -0.000108 0.002155 12.62500 12.15819 7.72013 -0.014188 -0.028731 0.042399 12.58669 12.28752 4.97688 -0.097446 0.078782 -0.074731 18.05451 6.91568 7.39663 0.175319 -0.020392 -0.013320 17.87516 9.39786 6.45162 0.051733 0.155913 -0.021274 17.31894 4.67141 5.76696 -0.006263 -0.003417 -0.022068 17.75203 4.70411 3.15455 0.003230 -0.001295 -0.002012 6.60171 7.86545 8.83389 0.004117 0.004174 0.000389 7.10641 6.71254 6.17061 -0.002849 0.005483 0.002081 4.09543 8.74505 10.10384 -0.002967 0.002312 0.002740 18.72224 11.91646 7.28757 -0.084418 0.014887 -0.166432 18.33533 12.60870 4.45162 0.030189 -0.049564 -0.050058 20.50037 12.86369 9.48442 -0.079625 -0.021062 -0.008985 10.90638 9.61876 5.60596 -0.004281 -0.003266 -0.002458 10.17186 11.17086 6.02648 0.006907 -0.004124 0.000802 11.15952 11.61546 8.95544 0.007327 0.008650 -0.003169 11.19813 7.42809 7.82574 -0.001745 -0.003587 0.002650 10.91752 7.88691 9.52077 0.003087 -0.003315 0.000237 12.36912 8.46760 8.67762 0.003005 -0.006124 0.004530 15.00262 10.67072 6.18793 -0.042688 -0.035639 0.070018 14.00642 9.50595 5.28497 -0.329473 0.311895 -0.132457 14.07814 9.43452 7.06101 -1.068290 1.410354 -0.006941 13.38274 12.74428 7.87443 0.001549 0.008754 -0.012828 13.43696 12.46371 4.54532 -0.006450 0.007341 0.027991 7.01755 10.35275 9.53262 0.001280 -0.000480 -0.001837 6.42546 9.97073 7.19695 0.000327 0.001321 -0.002822 5.13387 6.34444 10.33355 0.001887 -0.002157 0.002636 6.21169 8.26512 11.44007 0.003601 0.002494 -0.000190 8.44762 6.03144 8.24850 -0.000372 0.000080 -0.001171 6.07583 5.39686 8.17897 0.001050 0.001606 0.001087 7.89940 7.19258 5.75152 -0.000817 -0.000218 0.000045 6.25215 6.92585 5.66051 -0.000654 0.001316 0.001389 4.08948 9.69677 10.46057 0.002864 0.002658 0.000309 3.41522 8.62635 9.35738 -0.001001 -0.002487 -0.000936 16.75655 7.86113 3.93238 0.002215 -0.001408 -0.024304 18.39884 7.32868 4.32767 0.001317 0.000548 -0.008795 18.00798 5.97288 7.13438 0.001284 0.028650 0.006822 14.84458 8.73066 6.25739 1.769347 -2.232714 0.210474 15.38161 8.50074 7.93850 0.076009 -0.039817 0.026496 14.91444 7.09296 6.96148 0.094014 -0.152979 0.048625 14.75332 4.16989 3.92843 0.001393 -0.001527 0.002626 14.75651 5.71561 3.04764 -0.002439 -0.008309 -0.000364 14.42075 5.69053 4.78919 0.006976 -0.009974 0.010001 17.39863 3.70448 5.73326 0.007378 0.000594 -0.002191 17.35575 4.62388 2.27375 -0.000276 -0.000359 -0.004303 19.84723 9.71854 8.09105 -0.002304 0.011199 -0.008965 20.13903 10.28625 5.73172 -0.005485 0.014693 -0.004606 18.09149 13.71259 9.04413 -0.020895 -0.005510 -0.015385 18.42585 11.40915 9.87255 -0.018301 -0.010149 -0.024448 16.51357 12.97125 6.21799 -0.019652 -0.009143 -0.021122 18.51352 14.36505 6.37585 -0.008424 -0.007880 -0.032787 17.84770 11.83374 4.00887 -0.013727 -0.012942 -0.033654 19.28580 12.67487 4.09445 0.019999 0.003589 -0.020753 21.14134 12.12058 9.75526 -0.018097 0.019313 -0.011300 21.00869 13.64676 9.07846 -0.011823 -0.019414 0.011357 ----------------------------------------------------------------------------------- total drift: 0.002733 0.032212 -0.004589 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.7897680420 eV energy without entropy= -381.8408329183 energy(sigma->0) = -381.80678967 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.682 1.519 0.020 2.221 4 0.672 1.491 0.013 2.176 5 0.681 1.524 0.018 2.222 6 0.672 1.504 0.017 2.192 7 0.667 0.959 0.334 1.960 8 0.675 0.962 0.316 1.954 9 0.674 0.965 0.272 1.912 10 0.678 0.982 0.237 1.898 11 0.679 0.981 0.235 1.895 12 0.668 0.960 0.335 1.962 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.914 15 0.678 0.981 0.237 1.896 16 0.679 0.979 0.238 1.896 17 1.244 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.201 20 1.245 2.944 0.011 4.200 21 1.244 2.948 0.011 4.203 22 1.235 2.975 0.005 4.215 23 1.242 2.950 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.213 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.964 2.236 0.014 3.214 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.163 0.002 0.000 0.166 39 0.162 0.003 0.000 0.165 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.004 0.000 0.166 56 0.162 0.002 0.000 0.165 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.81 3.04 91.98 total amount of memory used by VASP MPI-rank0 1508469. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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): 111.153 User time (sec): 107.822 System time (sec): 3.331 Elapsed time (sec): 111.319 Maximum memory used (kb): 2853144. Average memory used (kb): N/A Minor page faults: 259440 Major page faults: 0 Voluntary context switches: 2300