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 00:32:37 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 16 1.76 15 1.76 29 0.609 0.384 0.659- 70 1.02 69 1.02 16 1.73 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207670310 0.528238380 0.314022430 0.259637640 0.398084180 0.265194280 0.129439360 0.457014940 0.215283600 0.652520100 0.637587530 0.498652950 0.556027410 0.579922180 0.500011050 0.602586300 0.774687680 0.498524540 0.261604340 0.491259830 0.272257300 0.160990800 0.536721900 0.233011160 0.353101230 0.540469640 0.348335230 0.442179660 0.475916980 0.348909480 0.367437820 0.423353500 0.472679650 0.613059440 0.573777520 0.450744540 0.650171100 0.724231080 0.453793710 0.643315380 0.421140840 0.447114780 0.578463640 0.319645220 0.376701290 0.573257010 0.365603650 0.571470280 0.274184670 0.524325410 0.174428290 0.301611460 0.511511750 0.343124140 0.185508700 0.562542550 0.138751390 0.125662170 0.597869590 0.259985560 0.610677130 0.582054800 0.341058330 0.632776290 0.499026640 0.475041210 0.645923170 0.713461410 0.343302180 0.697773950 0.765606150 0.469472600 0.387820590 0.477549460 0.389918680 0.338298960 0.461126910 0.558099730 0.464080100 0.555661290 0.354995460 0.598018560 0.368974530 0.465425220 0.608567340 0.384394370 0.658709630 0.613445470 0.257055620 0.339399970 0.196073470 0.499620830 0.372499720 0.215528100 0.579066160 0.338186400 0.248677870 0.544474970 0.143642740 0.254486820 0.375082770 0.331015260 0.291351910 0.379039750 0.238442800 0.232867770 0.380966420 0.220503900 0.102925020 0.463217140 0.165225430 0.113902000 0.439272060 0.277472610 0.151849730 0.417213340 0.191671630 0.166993680 0.585646870 0.095576140 0.097264220 0.585512930 0.286028220 0.369456960 0.560430100 0.258458370 0.351936880 0.599293400 0.409327540 0.466261070 0.423614730 0.401601450 0.444355330 0.458628140 0.252238510 0.335958810 0.374181800 0.432425120 0.406903200 0.389081980 0.511979370 0.306690720 0.477633920 0.547168280 0.354299740 0.491552320 0.602099510 0.487075790 0.570626550 0.309305200 0.469920260 0.577870240 0.414835890 0.648389840 0.639126320 0.571730510 0.686585250 0.618831620 0.486192250 0.623047450 0.624378860 0.319257490 0.556109390 0.569976790 0.572145890 0.534072350 0.542883490 0.468174400 0.541534360 0.629817850 0.489005530 0.601814590 0.825117390 0.469111520 0.604625050 0.780217330 0.571472380 0.570512100 0.750540890 0.483326580 0.653887230 0.750881530 0.305331350 0.698118500 0.800641620 0.514070670 0.654875070 0.416080740 0.350387870 0.682530270 0.400761920 0.501948230 0.536666860 0.287747900 0.409596810 0.570271040 0.362594590 0.297150720 0.536137890 0.415007290 0.578010970 0.556146370 0.296180110 0.583484090 0.615117950 0.433018670 0.673641090 0.635579260 0.355288480 0.671835730 0.638066900 0.268102660 0.295176220 0.623000700 0.219264950 0.380635090 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) 0.20767031 0.52823838 0.31402243 0.25963764 0.39808418 0.26519428 0.12943936 0.45701494 0.21528360 0.65252010 0.63758753 0.49865295 0.55602741 0.57992218 0.50001105 0.60258630 0.77468768 0.49852454 0.26160434 0.49125983 0.27225730 0.16099080 0.53672190 0.23301116 0.35310123 0.54046964 0.34833523 0.44217966 0.47591698 0.34890948 0.36743782 0.42335350 0.47267965 0.61305944 0.57377752 0.45074454 0.65017110 0.72423108 0.45379371 0.64331538 0.42114084 0.44711478 0.57846364 0.31964522 0.37670129 0.57325701 0.36560365 0.57147028 0.27418467 0.52432541 0.17442829 0.30161146 0.51151175 0.34312414 0.18550870 0.56254255 0.13875139 0.12566217 0.59786959 0.25998556 0.61067713 0.58205480 0.34105833 0.63277629 0.49902664 0.47504121 0.64592317 0.71346141 0.34330218 0.69777395 0.76560615 0.46947260 0.38782059 0.47754946 0.38991868 0.33829896 0.46112691 0.55809973 0.46408010 0.55566129 0.35499546 0.59801856 0.36897453 0.46542522 0.60856734 0.38439437 0.65870963 0.61344547 0.25705562 0.33939997 0.19607347 0.49962083 0.37249972 0.21552810 0.57906616 0.33818640 0.24867787 0.54447497 0.14364274 0.25448682 0.37508277 0.33101526 0.29135191 0.37903975 0.23844280 0.23286777 0.38096642 0.22050390 0.10292502 0.46321714 0.16522543 0.11390200 0.43927206 0.27747261 0.15184973 0.41721334 0.19167163 0.16699368 0.58564687 0.09557614 0.09726422 0.58551293 0.28602822 0.36945696 0.56043010 0.25845837 0.35193688 0.59929340 0.40932754 0.46626107 0.42361473 0.40160145 0.44435533 0.45862814 0.25223851 0.33595881 0.37418180 0.43242512 0.40690320 0.38908198 0.51197937 0.30669072 0.47763392 0.54716828 0.35429974 0.49155232 0.60209951 0.48707579 0.57062655 0.30930520 0.46992026 0.57787024 0.41483589 0.64838984 0.63912632 0.57173051 0.68658525 0.61883162 0.48619225 0.62304745 0.62437886 0.31925749 0.55610939 0.56997679 0.57214589 0.53407235 0.54288349 0.46817440 0.54153436 0.62981785 0.48900553 0.60181459 0.82511739 0.46911152 0.60462505 0.78021733 0.57147238 0.57051210 0.75054089 0.48332658 0.65388723 0.75088153 0.30533135 0.69811850 0.80064162 0.51407067 0.65487507 0.41608074 0.35038787 0.68253027 0.40076192 0.50194823 0.53666686 0.28774790 0.40959681 0.57027104 0.36259459 0.29715072 0.53613789 0.41500729 0.57801097 0.55614637 0.29618011 0.58348409 0.61511795 0.43301867 0.67364109 0.63557926 0.35528848 0.67183573 0.63806690 0.26810266 0.29517622 0.62300070 0.21926495 0.38063509 position of ions in cartesian coordinates (Angst): 6.23010930 10.56476760 4.71033645 7.78912920 7.96168360 3.97791420 3.88318080 9.14029880 3.22925400 19.57560300 12.75175060 7.47979425 16.68082230 11.59844360 7.50016575 18.07758900 15.49375360 7.47786810 7.84813020 9.82519660 4.08385950 4.82972400 10.73443800 3.49516740 10.59303690 10.80939280 5.22502845 13.26538980 9.51833960 5.23364220 11.02313460 8.46707000 7.09019475 18.39178320 11.47555040 6.76116810 19.50513300 14.48462160 6.80690565 19.29946140 8.42281680 6.70672170 17.35390920 6.39290440 5.65051935 17.19771030 7.31207300 8.57205420 8.22554010 10.48650820 2.61642435 9.04834380 10.23023500 5.14686210 5.56526100 11.25085100 2.08127085 3.76986510 11.95739180 3.89978340 18.32031390 11.64109600 5.11587495 18.98328870 9.98053280 7.12561815 19.37769510 14.26922820 5.14953270 20.93321850 15.31212300 7.04208900 11.63461770 9.55098920 5.84878020 10.14896880 9.22253820 8.37149595 13.92240300 11.11322580 5.32493190 17.94055680 7.37949060 6.98137830 18.25702020 7.68788740 9.88064445 18.40336410 5.14111240 5.09099955 5.88220410 9.99241660 5.58749580 6.46584300 11.58132320 5.07279600 7.46033610 10.88949940 2.15464110 7.63460460 7.50165540 4.96522890 8.74055730 7.58079500 3.57664200 6.98603310 7.61932840 3.30755850 3.08775060 9.26434280 2.47838145 3.41706000 8.78544120 4.16208915 4.55549190 8.34426680 2.87507445 5.00981040 11.71293740 1.43364210 2.91792660 11.71025860 4.29042330 11.08370880 11.20860200 3.87687555 10.55810640 11.98586800 6.13991310 13.98783210 8.47229460 6.02402175 13.33065990 9.17256280 3.78357765 10.07876430 7.48363600 6.48637680 12.20709600 7.78163960 7.67969055 9.20072160 9.55267840 8.20752420 10.62899220 9.83104640 9.03149265 14.61227370 11.41253100 4.63957800 14.09760780 11.55740480 6.22253835 19.45169520 12.78252640 8.57595765 20.59755750 12.37663240 7.29288375 18.69142350 12.48757720 4.78886235 16.68328170 11.39953580 8.58218835 16.02217050 10.85766980 7.02261600 16.24603080 12.59635700 7.33508295 18.05443770 16.50234780 7.03667280 18.13875150 15.60434660 8.57208570 17.11536300 15.01081780 7.24989870 19.61661690 15.01763060 4.57997025 20.94355500 16.01283240 7.71106005 19.64625210 8.32161480 5.25581805 20.47590810 8.01523840 7.52922345 16.10000580 5.75495800 6.14395215 17.10813120 7.25189180 4.45726080 16.08413670 8.30014580 8.67016455 16.68439110 5.92360220 8.75226135 18.45353850 8.66037340 10.10461635 19.06737780 7.10576960 10.07753595 19.14200700 5.36205320 4.42764330 18.69002100 4.38529900 5.70952635 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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 2384 Maximum index for augmentation-charges 1422 (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) : 0.1448882E+04 (-0.4419545E+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 = 14194.52035252 -Hartree energ DENC = -19712.67559237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85381571 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00215395 eigenvalues EBANDS = -1102.66858841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.88209359 eV energy without entropy = 1448.87993964 energy(sigma->0) = 1448.88137561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224136E+04 (-0.1148331E+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 = 14194.52035252 -Hartree energ DENC = -19712.67559237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85381571 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03631982 eigenvalues EBANDS = -2326.83877024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.74607763 eV energy without entropy = 224.70975781 energy(sigma->0) = 224.73397103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872194E+03 (-0.5836096E+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 = 14194.52035252 -Hartree energ DENC = -19712.67559237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85381571 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02651174 eigenvalues EBANDS = -2914.04833550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.47329571 eV energy without entropy = -362.49980745 energy(sigma->0) = -362.48213295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7091816E+02 (-0.7068764E+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 = 14194.52035252 -Hartree energ DENC = -19712.67559237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85381571 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03935881 eigenvalues EBANDS = -2984.97934049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.39145363 eV energy without entropy = -433.43081244 energy(sigma->0) = -433.40457323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590460E+01 (-0.1587745E+01) number of electron 183.9999990 magnetization augmentation part 8.2858199 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -19712.67559237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85381571 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03957267 eigenvalues EBANDS = -2986.57001441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98191368 eV energy without entropy = -435.02148636 energy(sigma->0) = -434.99510458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4593378E+02 (-0.1479370E+02) number of electron 183.9999995 magnetization augmentation part 6.3928941 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21184E+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 = 14194.52035252 -Hartree energ DENC = -20141.25755383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15302715 PAW double counting = 10122.33360899 -9976.84170730 entropy T*S EENTRO = 0.05142175 eigenvalues EBANDS = -2532.24899010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04813522 eV energy without entropy = -389.09955697 energy(sigma->0) = -389.06527580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448253E+01 (-0.1353408E+01) number of electron 183.9999995 magnetization augmentation part 6.0999626 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01 rms(prec ) = 0.10647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20284.27651536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36455513 PAW double counting = 15018.20279895 -14873.43340549 entropy T*S EENTRO = 0.03295652 eigenvalues EBANDS = -2393.25233039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59988253 eV energy without entropy = -385.63283905 energy(sigma->0) = -385.61086804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1477884E+01 (-0.1925430E+00) number of electron 183.9999994 magnetization augmentation part 6.1949058 magnetization Broyden mixing: rms(total) = 0.42830E+00 rms(broyden)= 0.42824E+00 rms(prec ) = 0.44746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2629 1.0712 1.0712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20357.20319673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33712104 PAW double counting = 17236.35274723 -17091.79243152 entropy T*S EENTRO = 0.05163527 eigenvalues EBANDS = -2322.62993171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12199831 eV energy without entropy = -384.17363358 energy(sigma->0) = -384.13921006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5379086E+00 (-0.6675010E-01) number of electron 183.9999994 magnetization augmentation part 6.1678723 magnetization Broyden mixing: rms(total) = 0.10690E+00 rms(broyden)= 0.10676E+00 rms(prec ) = 0.12703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 2.3239 1.0486 1.0486 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20439.97704912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48658828 PAW double counting = 18905.72378696 -18761.46627695 entropy T*S EENTRO = 0.02862208 eigenvalues EBANDS = -2243.14181905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58408968 eV energy without entropy = -383.61271175 energy(sigma->0) = -383.59363037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7873731E-01 (-0.1165616E-01) number of electron 183.9999994 magnetization augmentation part 6.1586195 magnetization Broyden mixing: rms(total) = 0.94139E-01 rms(broyden)= 0.94064E-01 rms(prec ) = 0.11198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 2.2993 1.1526 0.9668 0.8514 0.8514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20459.55527264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05583810 PAW double counting = 19005.13295571 -18860.85420404 entropy T*S EENTRO = 0.05515960 eigenvalues EBANDS = -2224.10188721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50535236 eV energy without entropy = -383.56051196 energy(sigma->0) = -383.52373889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8860094E-02 (-0.1701828E-01) number of electron 183.9999994 magnetization augmentation part 6.1539377 magnetization Broyden mixing: rms(total) = 0.10693E+00 rms(broyden)= 0.10666E+00 rms(prec ) = 0.12371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1700 2.1731 1.6363 1.0674 1.0674 0.5380 0.5380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20468.61969328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20503164 PAW double counting = 18995.09293931 -18850.77569588 entropy T*S EENTRO = 0.05192007 eigenvalues EBANDS = -2215.21305224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49649227 eV energy without entropy = -383.54841234 energy(sigma->0) = -383.51379896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2306101E-01 (-0.1009649E-01) number of electron 183.9999994 magnetization augmentation part 6.1575043 magnetization Broyden mixing: rms(total) = 0.10630E+00 rms(broyden)= 0.10599E+00 rms(prec ) = 0.12020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 2.1335 1.7910 1.0637 1.0637 0.6113 0.6113 0.2272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20482.46166273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41619572 PAW double counting = 18971.72743217 -18827.35646158 entropy T*S EENTRO = 0.05533408 eigenvalues EBANDS = -2201.61632703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47343125 eV energy without entropy = -383.52876534 energy(sigma->0) = -383.49187595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1851285E-01 (-0.1616350E-02) number of electron 183.9999994 magnetization augmentation part 6.1550495 magnetization Broyden mixing: rms(total) = 0.39492E-01 rms(broyden)= 0.39248E-01 rms(prec ) = 0.53719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 2.3079 2.3079 1.1039 1.1039 0.8299 0.5754 0.5754 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20487.22060304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50955221 PAW double counting = 18973.71216066 -18829.33248806 entropy T*S EENTRO = 0.04912136 eigenvalues EBANDS = -2196.93471966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45491840 eV energy without entropy = -383.50403976 energy(sigma->0) = -383.47129219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8759715E-02 (-0.3129673E-02) number of electron 183.9999994 magnetization augmentation part 6.1534531 magnetization Broyden mixing: rms(total) = 0.34682E-01 rms(broyden)= 0.34587E-01 rms(prec ) = 0.45054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 2.6251 2.6251 1.0903 1.0903 0.9733 0.6253 0.5509 0.5509 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20504.72035130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79425679 PAW double counting = 18959.12489171 -18814.70243197 entropy T*S EENTRO = 0.05049317 eigenvalues EBANDS = -2179.75507520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44615869 eV energy without entropy = -383.49665186 energy(sigma->0) = -383.46298974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3691042E-02 (-0.1221674E-02) number of electron 183.9999994 magnetization augmentation part 6.1501544 magnetization Broyden mixing: rms(total) = 0.23425E-01 rms(broyden)= 0.23352E-01 rms(prec ) = 0.31315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1702 3.0023 2.5525 1.1412 1.1412 1.0436 0.7678 0.7678 0.5210 0.5210 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20518.39977674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01258358 PAW double counting = 18952.76558597 -18808.32290564 entropy T*S EENTRO = 0.04993754 eigenvalues EBANDS = -2166.30995047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44246765 eV energy without entropy = -383.49240519 energy(sigma->0) = -383.45911349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6999911E-02 (-0.2852341E-02) number of electron 183.9999994 magnetization augmentation part 6.1494323 magnetization Broyden mixing: rms(total) = 0.38041E-01 rms(broyden)= 0.37943E-01 rms(prec ) = 0.44884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1311 3.1760 2.5221 1.1414 1.1414 1.0559 0.8195 0.8195 0.5371 0.5371 0.4475 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20526.37250966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08923653 PAW double counting = 18937.69773553 -18793.24376691 entropy T*S EENTRO = 0.04928476 eigenvalues EBANDS = -2158.43150592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44946756 eV energy without entropy = -383.49875232 energy(sigma->0) = -383.46589581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3700179E-02 (-0.6136657E-03) number of electron 183.9999994 magnetization augmentation part 6.1495901 magnetization Broyden mixing: rms(total) = 0.20435E-01 rms(broyden)= 0.20401E-01 rms(prec ) = 0.25077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 3.6249 2.4976 1.5138 1.1306 1.1306 0.9257 0.5774 0.5774 0.6842 0.6259 0.6259 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20531.50468343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13584534 PAW double counting = 18929.95833842 -18785.50202933 entropy T*S EENTRO = 0.04993894 eigenvalues EBANDS = -2153.35263580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45316774 eV energy without entropy = -383.50310668 energy(sigma->0) = -383.46981405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1179283E-01 (-0.6180723E-03) number of electron 183.9999994 magnetization augmentation part 6.1480579 magnetization Broyden mixing: rms(total) = 0.19436E-01 rms(broyden)= 0.19298E-01 rms(prec ) = 0.22504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 4.6180 2.4210 2.4210 1.1746 1.0470 1.0470 0.8382 0.8382 0.5533 0.5533 0.5307 0.5307 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20540.82924170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20766756 PAW double counting = 18916.66808310 -18772.20910385 entropy T*S EENTRO = 0.05029805 eigenvalues EBANDS = -2144.11472185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46496056 eV energy without entropy = -383.51525862 energy(sigma->0) = -383.48172658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8488547E-02 (-0.2535109E-03) number of electron 183.9999994 magnetization augmentation part 6.1483659 magnetization Broyden mixing: rms(total) = 0.12286E-01 rms(broyden)= 0.12283E-01 rms(prec ) = 0.14049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 5.2745 2.5442 2.5442 1.1829 1.0094 1.0094 1.0472 1.0472 0.6847 0.5622 0.5622 0.5684 0.5684 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20546.78766608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23694780 PAW double counting = 18910.93201838 -18766.47081019 entropy T*S EENTRO = 0.05015857 eigenvalues EBANDS = -2138.19615571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47344911 eV energy without entropy = -383.52360768 energy(sigma->0) = -383.49016863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8303422E-02 (-0.9390745E-04) number of electron 183.9999994 magnetization augmentation part 6.1487123 magnetization Broyden mixing: rms(total) = 0.79590E-02 rms(broyden)= 0.79478E-02 rms(prec ) = 0.90017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 5.8142 2.6285 2.6285 1.3854 1.3854 1.1164 0.9500 0.9500 0.7814 0.7814 0.5620 0.5620 0.5587 0.5587 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20549.02929719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23436170 PAW double counting = 18914.05531992 -18769.59317557 entropy T*S EENTRO = 0.04967469 eigenvalues EBANDS = -2135.96069419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48175253 eV energy without entropy = -383.53142722 energy(sigma->0) = -383.49831076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6735311E-02 (-0.4611170E-04) number of electron 183.9999994 magnetization augmentation part 6.1484157 magnetization Broyden mixing: rms(total) = 0.26625E-02 rms(broyden)= 0.26156E-02 rms(prec ) = 0.33692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4473 6.5567 2.9484 2.2993 1.8306 1.2643 1.2643 1.0483 1.0483 0.8108 0.8108 0.7898 0.5622 0.5622 0.5583 0.5583 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20550.20495709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22873909 PAW double counting = 18921.43941065 -18776.97650535 entropy T*S EENTRO = 0.04981873 eigenvalues EBANDS = -2134.78705198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48848784 eV energy without entropy = -383.53830657 energy(sigma->0) = -383.50509409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3528792E-02 (-0.1667480E-04) number of electron 183.9999994 magnetization augmentation part 6.1485062 magnetization Broyden mixing: rms(total) = 0.25744E-02 rms(broyden)= 0.25691E-02 rms(prec ) = 0.30502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 6.7466 3.0758 2.3420 1.5648 1.5648 1.4180 1.0918 1.0918 0.8034 0.8034 0.8013 0.8013 0.5619 0.5619 0.5571 0.5571 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20550.81908980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22068270 PAW double counting = 18921.34615622 -18776.88171934 entropy T*S EENTRO = 0.04975950 eigenvalues EBANDS = -2134.16986403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49201664 eV energy without entropy = -383.54177613 energy(sigma->0) = -383.50860313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2519737E-02 (-0.9485036E-05) number of electron 183.9999994 magnetization augmentation part 6.1483612 magnetization Broyden mixing: rms(total) = 0.32438E-02 rms(broyden)= 0.32416E-02 rms(prec ) = 0.36472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5399 7.3933 3.7155 2.3516 2.3516 1.7172 1.1824 1.0837 1.0837 0.9305 0.8833 0.8833 0.8283 0.8283 0.5620 0.5620 0.5588 0.5588 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.07718731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21852772 PAW double counting = 18923.45028061 -18778.98626555 entropy T*S EENTRO = 0.04978230 eigenvalues EBANDS = -2133.91173225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49453637 eV energy without entropy = -383.54431867 energy(sigma->0) = -383.51113047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2659159E-02 (-0.1592323E-04) number of electron 183.9999994 magnetization augmentation part 6.1482362 magnetization Broyden mixing: rms(total) = 0.14427E-02 rms(broyden)= 0.14394E-02 rms(prec ) = 0.16319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5780 7.7076 4.3088 2.4341 2.4341 1.5907 1.5907 1.1076 1.0571 1.0571 0.8746 0.8746 0.8400 0.8101 0.8101 0.5620 0.5620 0.5583 0.5583 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.36760852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21359381 PAW double counting = 18925.04349144 -18780.57963549 entropy T*S EENTRO = 0.04976892 eigenvalues EBANDS = -2133.61886381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49719553 eV energy without entropy = -383.54696445 energy(sigma->0) = -383.51378517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7855754E-03 (-0.4053096E-05) number of electron 183.9999994 magnetization augmentation part 6.1481706 magnetization Broyden mixing: rms(total) = 0.92361E-03 rms(broyden)= 0.91698E-03 rms(prec ) = 0.10380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5929 7.9677 4.4393 2.5011 2.5011 1.7938 1.7938 1.1841 0.9921 0.9921 1.0574 1.0574 0.8125 0.8125 0.5620 0.5620 0.7335 0.7335 0.5584 0.5584 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.45666578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21260348 PAW double counting = 18924.92609533 -18780.46247638 entropy T*S EENTRO = 0.04976767 eigenvalues EBANDS = -2133.52936354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49798111 eV energy without entropy = -383.54774878 energy(sigma->0) = -383.51457033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4027929E-03 (-0.1042409E-05) number of electron 183.9999994 magnetization augmentation part 6.1482001 magnetization Broyden mixing: rms(total) = 0.84959E-03 rms(broyden)= 0.84794E-03 rms(prec ) = 0.97585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6049 8.1174 4.8127 2.5937 2.5937 1.7034 1.7034 1.2744 1.1108 1.1108 1.0515 1.0515 0.8428 0.8428 0.8228 0.7932 0.7932 0.5621 0.5621 0.2446 0.5584 0.5584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.49566077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21199787 PAW double counting = 18923.76467241 -18779.30087799 entropy T*S EENTRO = 0.04971458 eigenvalues EBANDS = -2133.49028812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49838390 eV energy without entropy = -383.54809848 energy(sigma->0) = -383.51495543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2541180E-03 (-0.1193846E-05) number of electron 183.9999994 magnetization augmentation part 6.1482338 magnetization Broyden mixing: rms(total) = 0.54182E-03 rms(broyden)= 0.54014E-03 rms(prec ) = 0.60145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6259 8.3594 5.1696 2.6346 2.6346 1.9331 1.9331 1.2637 1.1760 1.1760 0.9476 0.9476 0.2446 0.5621 0.5621 0.5584 0.5584 0.8631 0.8631 0.9601 0.8247 0.8247 0.7728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.51527792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21181501 PAW double counting = 18923.35932841 -18778.89555012 entropy T*S EENTRO = 0.04973977 eigenvalues EBANDS = -2133.47075128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49863802 eV energy without entropy = -383.54837779 energy(sigma->0) = -383.51521794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1326000E-03 (-0.4302098E-06) number of electron 183.9999994 magnetization augmentation part 6.1482279 magnetization Broyden mixing: rms(total) = 0.30988E-03 rms(broyden)= 0.30923E-03 rms(prec ) = 0.34926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6369 8.4863 5.3418 2.8053 2.6130 2.0632 2.0632 1.3652 1.1221 1.1221 0.2446 0.5621 0.5621 1.1085 1.0298 1.0298 0.9021 0.9021 0.5583 0.5583 0.8178 0.8178 0.7864 0.7864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.53728330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21199526 PAW double counting = 18923.45397121 -18778.99023773 entropy T*S EENTRO = 0.04975102 eigenvalues EBANDS = -2133.44902519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49877062 eV energy without entropy = -383.54852164 energy(sigma->0) = -383.51535429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7514269E-04 (-0.2266880E-06) number of electron 183.9999994 magnetization augmentation part 6.1482248 magnetization Broyden mixing: rms(total) = 0.22486E-03 rms(broyden)= 0.22482E-03 rms(prec ) = 0.25811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6595 8.5183 5.7077 3.1816 2.5519 1.9790 1.8475 1.8475 1.2306 1.2306 1.1842 0.2446 0.9880 0.9880 0.5621 0.5621 0.5583 0.5583 0.9758 0.8798 0.8798 0.8760 0.8760 0.7998 0.7998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.54603884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21196770 PAW double counting = 18923.45190930 -18778.98820293 entropy T*S EENTRO = 0.04974876 eigenvalues EBANDS = -2133.44028787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49884576 eV energy without entropy = -383.54859452 energy(sigma->0) = -383.51542868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5623804E-04 (-0.2473030E-06) number of electron 183.9999994 magnetization augmentation part 6.1482241 magnetization Broyden mixing: rms(total) = 0.14582E-03 rms(broyden)= 0.14502E-03 rms(prec ) = 0.16699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6907 8.5829 6.0471 3.4242 2.4559 2.4559 2.1024 2.1024 1.2051 1.2051 0.2446 1.1179 1.1179 0.9546 0.9546 0.5621 0.5621 1.0448 0.5583 0.5583 0.8862 0.8862 0.8335 0.8335 0.7853 0.7853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.55213912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21194346 PAW double counting = 18923.47005804 -18779.00635696 entropy T*S EENTRO = 0.04975011 eigenvalues EBANDS = -2133.43421565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49890200 eV energy without entropy = -383.54865211 energy(sigma->0) = -383.51548537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2592869E-04 (-0.9345134E-07) number of electron 183.9999994 magnetization augmentation part 6.1482199 magnetization Broyden mixing: rms(total) = 0.12437E-03 rms(broyden)= 0.12400E-03 rms(prec ) = 0.14265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6923 8.6759 6.1728 3.6136 2.4489 2.4489 2.0080 2.0080 1.3858 1.3858 0.2446 1.1810 1.1810 0.5621 0.5621 0.9552 0.9552 0.5583 0.5583 1.0766 0.9819 0.9819 0.8458 0.8458 0.8075 0.7772 0.7772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.55958267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21204897 PAW double counting = 18923.54915409 -18779.08546533 entropy T*S EENTRO = 0.04975920 eigenvalues EBANDS = -2133.42690030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49892793 eV energy without entropy = -383.54868713 energy(sigma->0) = -383.51551433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1347844E-04 (-0.6655679E-07) number of electron 183.9999994 magnetization augmentation part 6.1482211 magnetization Broyden mixing: rms(total) = 0.93860E-04 rms(broyden)= 0.93820E-04 rms(prec ) = 0.10511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6917 8.6964 6.3048 3.7740 2.3340 2.3340 2.0557 2.0557 2.0078 1.2235 1.2235 0.2446 1.1545 1.1057 1.1057 0.9643 0.9643 0.5621 0.5621 0.5583 0.5583 0.9285 0.9285 0.8421 0.8421 0.7877 0.7877 0.7707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.56292025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21199600 PAW double counting = 18923.49356276 -18779.02984497 entropy T*S EENTRO = 0.04975695 eigenvalues EBANDS = -2133.42355002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49894141 eV energy without entropy = -383.54869836 energy(sigma->0) = -383.51552706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8700446E-05 (-0.3166167E-07) number of electron 183.9999994 magnetization augmentation part 6.1482211 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.52035252 -Hartree energ DENC = -20551.56421281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21191385 PAW double counting = 18923.44559661 -18778.98186660 entropy T*S EENTRO = 0.04975111 eigenvalues EBANDS = -2133.42219038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49895011 eV energy without entropy = -383.54870121 energy(sigma->0) = -383.51553381 -------------------------------------------------------------------------------------------------------- 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 -57.5845 2 -57.4209 3 -57.9679 4 -57.6539 5 -57.5711 6 -58.0286 7 -93.0655 8 -93.5229 9 -93.0524 10 -92.7883 11 -92.7735 12 -93.1841 13 -93.5813 14 -93.1337 15 -92.8289 16 -92.7931 17 -79.3659 18 -79.7111 19 -80.4335 20 -80.2450 21 -79.5172 22 -79.8110 23 -80.5045 24 -80.3009 25 -71.9794 26 -72.2234 27 -72.2477 28 -71.9399 29 -72.1562 30 -72.3269 31 -41.7017 32 -41.6073 33 -43.4088 34 -41.2190 35 -41.1743 36 -41.2786 37 -41.7650 38 -41.7999 39 -41.7345 40 -44.7557 41 -44.6865 42 -39.7567 43 -39.7387 44 -39.7034 45 -39.7724 46 -39.7204 47 -39.8007 48 -42.9200 49 -42.9317 50 -42.9146 51 -42.9744 52 -41.7728 53 -41.6851 54 -43.5519 55 -41.3879 56 -41.3303 57 -41.4803 58 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-5.8951 2.00001 89 -5.3935 2.05819 90 -5.3851 2.05056 91 -5.3466 1.98464 92 -5.3211 1.90660 93 -0.8345 -0.00000 94 -0.7642 -0.00000 95 -0.3728 -0.00000 96 -0.3238 -0.00000 97 -0.2005 -0.00000 98 -0.1083 -0.00000 99 -0.0516 -0.00000 100 -0.0271 -0.00000 101 0.1465 0.00000 102 0.2464 0.00000 103 0.2862 0.00000 104 0.3410 0.00000 105 0.3810 0.00000 106 0.4068 0.00000 107 0.5198 0.00000 108 0.5288 0.00000 109 0.5532 0.00000 110 0.6091 0.00000 111 0.6445 0.00000 112 0.6643 0.00000 113 0.6760 0.00000 114 0.7030 0.00000 115 0.7505 0.00000 116 0.7719 0.00000 117 0.8037 0.00000 118 0.8192 0.00000 119 0.8358 0.00000 120 0.8514 0.00000 121 0.9071 0.00000 122 0.9217 0.00000 123 0.9270 0.00000 124 1.0470 0.00000 125 1.0549 0.00000 126 1.0824 0.00000 127 1.0968 0.00000 128 1.1157 0.00000 129 1.1581 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.248 -3.070 0.101 0.203 -0.038 0.015 0.032 -0.006 -3.070 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5023.52359 3841.22575 5329.75812 625.91972 -454.75883 1361.24639 Hartree 7007.73171 5973.17230 7570.67043 527.00832 -382.13914 1314.53140 E(xc) -723.83837 -724.10327 -723.90831 0.27958 -0.29594 -0.07421 Local -14022.89310-11803.40628-14867.64104 -1145.05791 815.19535 -2677.75795 n-local -65.32252 -62.98658 -64.66034 -0.08090 -0.32751 -1.47059 augment 10.96436 10.20442 10.07337 -0.35644 1.46650 -0.04489 Kinetic 2746.15781 2742.16463 2721.82388 -7.53217 20.79772 3.54329 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9137776 -10.9662829 -11.1211486 0.1802011 -0.0618527 -0.0265558 in kB -1.9428675 -1.9522144 -1.9797836 0.0320793 -0.0110110 -0.0047275 external PRESSURE = -1.9582885 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.964E+02 -.309E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 -.125E-03 -.364E-05 0.256E-04 0.552E+02 0.183E+03 0.276E+02 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-.868E-04 -.281E+02 -.579E+02 -.550E+02 0.295E+02 0.648E+02 0.567E+02 -.132E+01 -.686E+01 -.167E+01 0.355E-06 -.429E-04 -.585E-04 -.756E+02 0.572E+02 -.448E+02 0.813E+02 -.614E+02 0.462E+02 -.567E+01 0.415E+01 -.148E+01 -.201E-04 0.814E-05 -.864E-04 -.702E+02 0.116E+02 0.648E+02 0.754E+02 -.101E+02 -.695E+02 -.516E+01 -.153E+01 0.478E+01 -.199E-03 -.830E-05 0.214E-03 -.350E+02 0.831E+02 -.330E+02 0.370E+02 -.885E+02 0.373E+02 -.195E+01 0.538E+01 -.431E+01 -.819E-04 0.266E-03 -.133E-03 ----------------------------------------------------------------------------------------------- 0.395E+02 -.589E+02 -.322E+02 -.206E-12 0.711E-13 -.277E-12 -.395E+02 0.589E+02 0.322E+02 0.221E-02 -.333E-02 -.274E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23011 10.56477 4.71034 0.009732 -0.003069 0.000481 7.78913 7.96168 3.97791 -0.006767 -0.005161 0.003886 3.88318 9.14030 3.22925 -0.001675 0.002842 -0.002653 19.57560 12.75175 7.47979 0.011916 0.011082 -0.003276 16.68082 11.59844 7.50017 0.013867 -0.016554 0.027228 18.07759 15.49375 7.47787 0.000307 0.006013 -0.001614 7.84813 9.82520 4.08386 -0.004603 -0.008009 -0.013472 4.82972 10.73444 3.49517 -0.000197 -0.002833 0.004305 10.59304 10.80939 5.22503 -0.020934 -0.007201 -0.007541 13.26539 9.51834 5.23364 0.010371 0.002342 0.002856 11.02313 8.46707 7.09019 -0.002590 -0.010402 0.006668 18.39178 11.47555 6.76117 0.017995 -0.011133 0.010207 19.50513 14.48462 6.80691 -0.000675 0.003107 -0.001988 19.29946 8.42282 6.70672 0.031523 0.007283 0.034535 17.35391 6.39290 5.65052 -0.018732 0.071438 0.037074 17.19771 7.31207 8.57205 0.076556 0.018636 0.163854 8.22554 10.48651 2.61642 -0.004100 -0.008477 -0.013180 9.04834 10.23023 5.14686 0.013771 0.005603 0.004772 5.56526 11.25085 2.08127 -0.001003 0.001305 -0.002567 3.76987 11.95739 3.89978 -0.002524 -0.001488 0.006288 18.32031 11.64110 5.11587 -0.016299 -0.004512 0.016694 18.98329 9.98053 7.12562 0.001197 0.019766 -0.009904 19.37770 14.26923 5.14953 0.013758 0.000968 -0.002325 20.93322 15.31212 7.04209 0.005119 -0.005096 -0.008850 11.63462 9.55099 5.84878 -0.008151 -0.003531 0.007079 10.14897 9.22254 8.37150 0.009213 0.008034 0.011114 13.92240 11.11323 5.32493 -0.028249 -0.004797 -0.029812 17.94056 7.37949 6.98138 -0.009313 -0.041127 -0.118189 18.25702 7.68789 9.88064 -0.079149 -0.006515 -0.071069 18.40336 5.14111 5.09100 0.016533 -0.040030 0.001982 5.88220 9.99242 5.58750 -0.002510 0.001757 -0.000012 6.46584 11.58132 5.07280 0.000054 0.003028 -0.003220 7.46034 10.88950 2.15464 0.002674 -0.002463 0.000497 7.63460 7.50166 4.96523 -0.004841 -0.006597 0.007253 8.74056 7.58079 3.57664 0.001529 -0.001612 -0.000623 6.98603 7.61933 3.30756 -0.002619 0.003517 -0.000157 3.08775 9.26434 2.47838 0.000302 0.001978 -0.000364 3.41706 8.78544 4.16209 -0.002037 0.003905 -0.002330 4.55549 8.34427 2.87507 -0.003207 -0.003080 -0.001126 5.00981 11.71294 1.43364 -0.001711 0.002041 -0.000603 2.91793 11.71026 4.29042 0.007542 -0.002414 -0.002202 11.08371 11.20860 3.87688 0.007045 0.006662 -0.003355 10.55811 11.98587 6.13991 0.000035 0.010846 0.012483 13.98783 8.47229 6.02402 -0.001460 -0.001172 -0.005894 13.33066 9.17256 3.78358 -0.007140 -0.016303 -0.024714 10.07876 7.48364 6.48638 0.002911 0.002085 -0.002671 12.20710 7.78164 7.67969 -0.001306 0.001413 -0.004136 9.20072 9.55268 8.20752 -0.009189 -0.001667 -0.005913 10.62899 9.83105 9.03149 -0.007895 -0.006608 -0.009241 14.61227 11.41253 4.63958 0.011599 -0.006684 -0.031054 14.09761 11.55740 6.22254 -0.030956 0.011012 0.018308 19.45170 12.78253 8.57596 0.001302 -0.000578 -0.000189 20.59756 12.37663 7.29288 0.008524 0.005619 -0.001130 18.69142 12.48758 4.78886 0.001699 0.006689 -0.005041 16.68328 11.39954 8.58219 0.011692 0.011224 0.009097 16.02217 10.85767 7.02262 0.024173 -0.012521 0.015419 16.24603 12.59636 7.33508 -0.000202 0.010102 0.004999 18.05444 16.50235 7.03667 0.001492 -0.002407 0.002128 18.13875 15.60435 8.57209 0.001540 0.002242 -0.003284 17.11536 15.01082 7.24990 -0.000113 0.000801 0.001727 19.61662 15.01763 4.57997 0.001192 -0.003373 0.001543 20.94355 16.01283 7.71106 -0.000201 0.013806 0.011384 19.64625 8.32161 5.25582 -0.005750 -0.000469 -0.001355 20.47591 8.01524 7.52922 -0.007566 0.004582 -0.008740 16.10001 5.75496 6.14395 0.001048 0.001937 0.002021 17.10813 7.25189 4.45726 0.002521 -0.005076 0.013224 16.08414 8.30015 8.67016 -0.020995 0.004420 0.000202 16.68439 5.92360 8.75226 -0.004619 -0.010447 -0.005657 18.45354 8.66037 10.10462 -0.001309 -0.013930 -0.005814 19.06738 7.10577 10.07754 0.006593 0.001907 -0.000272 19.14201 5.36205 4.42764 0.002435 0.005092 -0.013128 18.69002 4.38530 5.70953 -0.009173 0.002251 -0.010641 ----------------------------------------------------------------------------------- total drift: 0.025012 -0.041222 0.015853 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4989501058 eV energy without entropy= -383.5487012110 energy(sigma->0) = -383.51553381 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 5 0.673 1.506 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.984 0.239 1.902 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.235 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.195 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.236 0.014 3.214 28 0.975 2.196 0.006 3.176 29 0.961 2.238 0.014 3.214 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 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 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 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 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 731.056 User time (sec): 660.782 System time (sec): 70.274 Elapsed time (sec): 732.592 Maximum memory used (kb): 1305192. Average memory used (kb): N/A Minor page faults: 398486 Major page faults: 0 Voluntary context switches: 13050