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 03:24:55 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 36 1.10 35 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 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.65 17 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 1.72 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 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 1.49 22 1.64 28 1.73 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 0.511 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 1.65 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 1.72 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.73 16 1.76 15 1.76 29 0.609 0.384 0.659- 70 1.01 69 1.01 16 1.73 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.373- 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 0.239- 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 0.585 0.286- 20 0.97 42 0.370 0.560 0.259- 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 0.458 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 0.570 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 1.49 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 1.01 70 0.636 0.355 0.672- 29 1.01 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) 0.207716780 0.528229180 0.314039310 0.259628650 0.398035480 0.265279040 0.129447800 0.457022650 0.215284990 0.652570600 0.637652210 0.498606210 0.556141030 0.579911530 0.500322280 0.602575540 0.774716480 0.498482770 0.261635040 0.491208400 0.272248950 0.161035340 0.536700280 0.233044570 0.353118580 0.540465900 0.348387310 0.442152710 0.475887510 0.348805660 0.367440300 0.423345990 0.472756580 0.613112460 0.573850790 0.450811860 0.650175710 0.724295380 0.453738650 0.643323680 0.421153330 0.447103340 0.578439750 0.319657970 0.376629890 0.573176350 0.365529740 0.571370190 0.274164170 0.524145590 0.174303620 0.301613050 0.511496850 0.343069490 0.185526950 0.562548620 0.138763990 0.125712460 0.597840290 0.260108400 0.610548790 0.582119080 0.341168660 0.632851500 0.499075300 0.475028870 0.646028390 0.713424320 0.343247430 0.697772740 0.765670900 0.469453730 0.387818760 0.477524820 0.390017330 0.338292230 0.461087610 0.558142250 0.463927450 0.555732730 0.354658840 0.598022470 0.369026500 0.465469120 0.608667350 0.384456340 0.658737980 0.613345310 0.257079240 0.339288360 0.196088830 0.499633620 0.372501830 0.215565690 0.579082750 0.338143060 0.248700050 0.544473570 0.143616640 0.254473030 0.375005000 0.331090860 0.291352670 0.379003180 0.238510330 0.232863350 0.380989260 0.220545430 0.102940290 0.463254720 0.165231850 0.113899550 0.439314390 0.277480120 0.151840820 0.417186010 0.191694590 0.166997490 0.585661470 0.095624510 0.097302920 0.585461760 0.286071520 0.369504570 0.560489740 0.258531500 0.351951050 0.599336970 0.409451440 0.466274710 0.423601290 0.401536110 0.444328420 0.458454830 0.252045350 0.335991470 0.374178530 0.432420470 0.406930810 0.389059260 0.511961050 0.306691040 0.477600890 0.547143090 0.354285250 0.491570970 0.602097590 0.487101540 0.570508500 0.309147070 0.469658570 0.577888080 0.414627290 0.648393420 0.639134470 0.571678490 0.686634610 0.618932970 0.486143920 0.623006790 0.624352030 0.319210790 0.556169010 0.570105490 0.572451290 0.534312040 0.542733520 0.468446400 0.541562300 0.629781420 0.489096300 0.601798150 0.825132870 0.469075640 0.604612770 0.780253760 0.571426420 0.570494250 0.750572810 0.483324100 0.653887680 0.750893440 0.305258620 0.698095720 0.800690670 0.514056790 0.654841670 0.416111710 0.350437400 0.682528730 0.400796050 0.501980480 0.536637820 0.287812300 0.409604900 0.570244790 0.362612790 0.297192600 0.536076680 0.414963360 0.578105030 0.556158760 0.296129980 0.583499850 0.615052570 0.432951470 0.673570700 0.635500540 0.355371790 0.671823250 0.638010690 0.268126510 0.295052820 0.622934840 0.219197710 0.380530950 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) 0.20771678 0.52822918 0.31403931 0.25962865 0.39803548 0.26527904 0.12944780 0.45702265 0.21528499 0.65257060 0.63765221 0.49860621 0.55614103 0.57991153 0.50032228 0.60257554 0.77471648 0.49848277 0.26163504 0.49120840 0.27224895 0.16103534 0.53670028 0.23304457 0.35311858 0.54046590 0.34838731 0.44215271 0.47588751 0.34880566 0.36744030 0.42334599 0.47275658 0.61311246 0.57385079 0.45081186 0.65017571 0.72429538 0.45373865 0.64332368 0.42115333 0.44710334 0.57843975 0.31965797 0.37662989 0.57317635 0.36552974 0.57137019 0.27416417 0.52414559 0.17430362 0.30161305 0.51149685 0.34306949 0.18552695 0.56254862 0.13876399 0.12571246 0.59784029 0.26010840 0.61054879 0.58211908 0.34116866 0.63285150 0.49907530 0.47502887 0.64602839 0.71342432 0.34324743 0.69777274 0.76567090 0.46945373 0.38781876 0.47752482 0.39001733 0.33829223 0.46108761 0.55814225 0.46392745 0.55573273 0.35465884 0.59802247 0.36902650 0.46546912 0.60866735 0.38445634 0.65873798 0.61334531 0.25707924 0.33928836 0.19608883 0.49963362 0.37250183 0.21556569 0.57908275 0.33814306 0.24870005 0.54447357 0.14361664 0.25447303 0.37500500 0.33109086 0.29135267 0.37900318 0.23851033 0.23286335 0.38098926 0.22054543 0.10294029 0.46325472 0.16523185 0.11389955 0.43931439 0.27748012 0.15184082 0.41718601 0.19169459 0.16699749 0.58566147 0.09562451 0.09730292 0.58546176 0.28607152 0.36950457 0.56048974 0.25853150 0.35195105 0.59933697 0.40945144 0.46627471 0.42360129 0.40153611 0.44432842 0.45845483 0.25204535 0.33599147 0.37417853 0.43242047 0.40693081 0.38905926 0.51196105 0.30669104 0.47760089 0.54714309 0.35428525 0.49157097 0.60209759 0.48710154 0.57050850 0.30914707 0.46965857 0.57788808 0.41462729 0.64839342 0.63913447 0.57167849 0.68663461 0.61893297 0.48614392 0.62300679 0.62435203 0.31921079 0.55616901 0.57010549 0.57245129 0.53431204 0.54273352 0.46844640 0.54156230 0.62978142 0.48909630 0.60179815 0.82513287 0.46907564 0.60461277 0.78025376 0.57142642 0.57049425 0.75057281 0.48332410 0.65388768 0.75089344 0.30525862 0.69809572 0.80069067 0.51405679 0.65484167 0.41611171 0.35043740 0.68252873 0.40079605 0.50198048 0.53663782 0.28781230 0.40960490 0.57024479 0.36261279 0.29719260 0.53607668 0.41496336 0.57810503 0.55615876 0.29612998 0.58349985 0.61505257 0.43295147 0.67357070 0.63550054 0.35537179 0.67182325 0.63801069 0.26812651 0.29505282 0.62293484 0.21919771 0.38053095 position of ions in cartesian coordinates (Angst): 6.23150340 10.56458360 4.71058965 7.78885950 7.96070960 3.97918560 3.88343400 9.14045300 3.22927485 19.57711800 12.75304420 7.47909315 16.68423090 11.59823060 7.50483420 18.07726620 15.49432960 7.47724155 7.84905120 9.82416800 4.08373425 4.83106020 10.73400560 3.49566855 10.59355740 10.80931800 5.22580965 13.26458130 9.51775020 5.23208490 11.02320900 8.46691980 7.09134870 18.39337380 11.47701580 6.76217790 19.50527130 14.48590760 6.80607975 19.29971040 8.42306660 6.70655010 17.35319250 6.39315940 5.64944835 17.19529050 7.31059480 8.57055285 8.22492510 10.48291180 2.61455430 9.04839150 10.22993700 5.14604235 5.56580850 11.25097240 2.08145985 3.77137380 11.95680580 3.90162600 18.31646370 11.64238160 5.11752990 18.98554500 9.98150600 7.12543305 19.38085170 14.26848640 5.14871145 20.93318220 15.31341800 7.04180595 11.63456280 9.55049640 5.85025995 10.14876690 9.22175220 8.37213375 13.91782350 11.11465460 5.31988260 17.94067410 7.38053000 6.98203680 18.26002050 7.68912680 9.88106970 18.40035930 5.14158480 5.08932540 5.88266490 9.99267240 5.58752745 6.46697070 11.58165500 5.07214590 7.46100150 10.88947140 2.15424960 7.63419090 7.50010000 4.96636290 8.74058010 7.58006360 3.57765495 6.98590050 7.61978520 3.30818145 3.08820870 9.26509440 2.47847775 3.41698650 8.78628780 4.16220180 4.55522460 8.34372020 2.87541885 5.00992470 11.71322940 1.43436765 2.91908760 11.70923520 4.29107280 11.08513710 11.20979480 3.87797250 10.55853150 11.98673940 6.14177160 13.98824130 8.47202580 6.02304165 13.32985260 9.16909660 3.78068025 10.07974410 7.48357060 6.48630705 12.20792430 7.78118520 7.67941575 9.20073120 9.55201780 8.20714635 10.62855750 9.83141940 9.03146385 14.61304620 11.41017000 4.63720605 14.08975710 11.55776160 6.21940935 19.45180260 12.78268940 8.57517735 20.59903830 12.37865940 7.29215880 18.69020370 12.48704060 4.78816185 16.68507030 11.40210980 8.58676935 16.02936120 10.85467040 7.02669600 16.24686900 12.59562840 7.33644450 18.05394450 16.50265740 7.03613460 18.13838310 15.60507520 8.57139630 17.11482750 15.01145620 7.24986150 19.61663040 15.01786880 4.57887930 20.94287160 16.01381340 7.71085185 19.64525010 8.32223420 5.25656100 20.47586190 8.01592100 7.52970720 16.09913460 5.75624600 6.14407350 17.10734370 7.25225580 4.45788900 16.08230040 8.29926720 8.67157545 16.68476280 5.92259960 8.75249775 18.45157710 8.65902940 10.10356050 19.06501620 7.10743580 10.07734875 19.14032070 5.36253020 4.42579230 18.68804520 4.38395420 5.70796425 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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) : 0.1448869E+04 (-0.4419523E+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 = 14192.82407839 -Hartree energ DENC = -19710.99295273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84848014 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00158901 eigenvalues EBANDS = -1102.66176579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.86938120 eV energy without entropy = 1448.86779220 energy(sigma->0) = 1448.86885153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224165E+04 (-0.1148337E+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 = 14192.82407839 -Hartree energ DENC = -19710.99295273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84848014 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03736296 eigenvalues EBANDS = -2326.86223623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.70468471 eV energy without entropy = 224.66732175 energy(sigma->0) = 224.69223039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871931E+03 (-0.5836127E+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 = 14192.82407839 -Hartree energ DENC = -19710.99295273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84848014 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02650877 eigenvalues EBANDS = -2914.04448945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.48842269 eV energy without entropy = -362.51493147 energy(sigma->0) = -362.49725895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7091023E+02 (-0.7068035E+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 = 14192.82407839 -Hartree energ DENC = -19710.99295273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84848014 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03942087 eigenvalues EBANDS = -2984.96763130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.39865245 eV energy without entropy = -433.43807331 energy(sigma->0) = -433.41179274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590041E+01 (-0.1587334E+01) number of electron 184.0000016 magnetization augmentation part 8.2862943 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -19710.99295273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84848014 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03957100 eigenvalues EBANDS = -2986.55782231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98869333 eV energy without entropy = -435.02826433 energy(sigma->0) = -435.00188366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4593976E+02 (-0.1479423E+02) number of electron 184.0000016 magnetization augmentation part 6.3933100 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01 rms(prec ) = 0.21195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20139.55501289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15010604 PAW double counting = 10120.98427232 -9975.49216479 entropy T*S EENTRO = 0.05352405 eigenvalues EBANDS = -2532.25543908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04893037 eV energy without entropy = -389.10245442 energy(sigma->0) = -389.06677172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3445255E+01 (-0.1368788E+01) number of electron 184.0000015 magnetization augmentation part 6.0996706 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10391E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 1.2856 1.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20282.57896201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35896548 PAW double counting = 15016.62577042 -14871.85555373 entropy T*S EENTRO = 0.03484399 eigenvalues EBANDS = -2393.25452341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60367527 eV energy without entropy = -385.63851926 energy(sigma->0) = -385.61528994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1472910E+01 (-0.2051294E+00) number of electron 184.0000015 magnetization augmentation part 6.1940452 magnetization Broyden mixing: rms(total) = 0.43224E+00 rms(broyden)= 0.43218E+00 rms(prec ) = 0.45130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.2607 1.0699 1.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20355.23428978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31584605 PAW double counting = 17217.11120646 -17072.54903517 entropy T*S EENTRO = 0.04813611 eigenvalues EBANDS = -2322.88841288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13076523 eV energy without entropy = -384.17890134 energy(sigma->0) = -384.14681060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5592790E+00 (-0.6399457E-01) number of electron 184.0000014 magnetization augmentation part 6.1695058 magnetization Broyden mixing: rms(total) = 0.12279E+00 rms(broyden)= 0.12257E+00 rms(prec ) = 0.14328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 2.3254 1.0646 1.0646 0.7860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20438.04492750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46979519 PAW double counting = 18894.56655359 -18750.30585561 entropy T*S EENTRO = 0.04777308 eigenvalues EBANDS = -2243.37060897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57148623 eV energy without entropy = -383.61925931 energy(sigma->0) = -383.58741059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5856701E-01 (-0.4015161E-01) number of electron 184.0000015 magnetization augmentation part 6.1585989 magnetization Broyden mixing: rms(total) = 0.10758E+00 rms(broyden)= 0.10732E+00 rms(prec ) = 0.12491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2062 2.2703 1.2818 0.9999 0.9999 0.4793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20456.35383704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02182403 PAW double counting = 18997.60791059 -18853.33195376 entropy T*S EENTRO = 0.05184787 eigenvalues EBANDS = -2225.57449489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51291922 eV energy without entropy = -383.56476709 energy(sigma->0) = -383.53020184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2086949E-01 (-0.2697531E-01) number of electron 184.0000014 magnetization augmentation part 6.1584781 magnetization Broyden mixing: rms(total) = 0.10109E+00 rms(broyden)= 0.10083E+00 rms(prec ) = 0.11722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0891 2.2591 1.3731 1.0193 1.0193 0.4927 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20467.39869594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18943672 PAW double counting = 18976.17367794 -18831.85103873 entropy T*S EENTRO = 0.05636480 eigenvalues EBANDS = -2214.72757850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49204973 eV energy without entropy = -383.54841452 energy(sigma->0) = -383.51083799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2084865E-01 (-0.1133619E-01) number of electron 184.0000014 magnetization augmentation part 6.1553506 magnetization Broyden mixing: rms(total) = 0.67509E-01 rms(broyden)= 0.67259E-01 rms(prec ) = 0.82102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0837 2.0757 1.8939 1.0883 1.0883 0.7376 0.3511 0.3511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20474.29450628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32523826 PAW double counting = 18979.65535694 -18835.31265591 entropy T*S EENTRO = 0.05000786 eigenvalues EBANDS = -2207.96042593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47120107 eV energy without entropy = -383.52120893 energy(sigma->0) = -383.48787036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1628286E-01 (-0.1514896E-02) number of electron 184.0000014 magnetization augmentation part 6.1557963 magnetization Broyden mixing: rms(total) = 0.43966E-01 rms(broyden)= 0.43879E-01 rms(prec ) = 0.58270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1827 2.4769 2.4769 1.1258 1.1258 0.9563 0.5691 0.3654 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20487.51114978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53992126 PAW double counting = 18969.62402963 -18825.23882753 entropy T*S EENTRO = 0.05134284 eigenvalues EBANDS = -2194.98601861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45491821 eV energy without entropy = -383.50626105 energy(sigma->0) = -383.47203249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1215928E-01 (-0.4455782E-02) number of electron 184.0000014 magnetization augmentation part 6.1528433 magnetization Broyden mixing: rms(total) = 0.45300E-01 rms(broyden)= 0.45137E-01 rms(prec ) = 0.54548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 2.5876 2.5876 1.0899 1.0899 0.9123 0.9123 0.4024 0.4024 0.3211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20509.34650983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90581114 PAW double counting = 18963.39347755 -18818.95921068 entropy T*S EENTRO = 0.04924469 eigenvalues EBANDS = -2173.55135579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44275893 eV energy without entropy = -383.49200363 energy(sigma->0) = -383.45917383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1049697E-02 (-0.1526938E-02) number of electron 184.0000014 magnetization augmentation part 6.1506948 magnetization Broyden mixing: rms(total) = 0.17581E-01 rms(broyden)= 0.17487E-01 rms(prec ) = 0.26504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 3.0494 2.5537 1.1236 1.1236 1.0319 0.8247 0.8247 0.4064 0.4064 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20515.95060197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99583212 PAW double counting = 18953.58931949 -18809.14967659 entropy T*S EENTRO = 0.04960734 eigenvalues EBANDS = -2167.04197361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44170924 eV energy without entropy = -383.49131658 energy(sigma->0) = -383.45824502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6019117E-02 (-0.4478352E-03) number of electron 184.0000014 magnetization augmentation part 6.1497068 magnetization Broyden mixing: rms(total) = 0.14774E-01 rms(broyden)= 0.14748E-01 rms(prec ) = 0.20958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 3.4579 2.4926 1.2551 1.2551 1.1818 0.8873 0.8873 0.8430 0.4010 0.4010 0.3197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20526.45359106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10637375 PAW double counting = 18931.67716285 -18787.22103069 entropy T*S EENTRO = 0.04886707 eigenvalues EBANDS = -2156.67129426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44772835 eV energy without entropy = -383.49659543 energy(sigma->0) = -383.46401738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1098825E-01 (-0.3320741E-03) number of electron 184.0000014 magnetization augmentation part 6.1488398 magnetization Broyden mixing: rms(total) = 0.83593E-02 rms(broyden)= 0.83344E-02 rms(prec ) = 0.12598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 4.5387 2.5262 2.1721 1.0893 1.0665 1.0665 0.8915 0.8915 0.8560 0.4011 0.4011 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20535.66039158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18194745 PAW double counting = 18917.71959160 -18773.25975669 entropy T*S EENTRO = 0.04965744 eigenvalues EBANDS = -2147.55554881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45871661 eV energy without entropy = -383.50837405 energy(sigma->0) = -383.47526909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1179932E-01 (-0.3129564E-03) number of electron 184.0000014 magnetization augmentation part 6.1486712 magnetization Broyden mixing: rms(total) = 0.62538E-02 rms(broyden)= 0.62496E-02 rms(prec ) = 0.81522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 5.5489 2.6236 2.4758 1.1650 1.1650 1.1550 0.8997 0.8997 0.8921 0.8921 0.4012 0.4012 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20544.27424924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22788936 PAW double counting = 18902.52635117 -18758.06304726 entropy T*S EENTRO = 0.04960670 eigenvalues EBANDS = -2139.00285065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47051592 eV energy without entropy = -383.52012263 energy(sigma->0) = -383.48705149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1014434E-01 (-0.1520939E-03) number of electron 184.0000014 magnetization augmentation part 6.1488453 magnetization Broyden mixing: rms(total) = 0.53625E-02 rms(broyden)= 0.53564E-02 rms(prec ) = 0.62272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 5.5888 2.5873 2.5200 1.2064 1.2064 1.1041 0.9918 0.9918 0.7731 0.7731 0.4013 0.4013 0.3196 0.5411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20547.63036157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23389774 PAW double counting = 18905.36291650 -18760.90028113 entropy T*S EENTRO = 0.04958747 eigenvalues EBANDS = -2135.66220326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48066026 eV energy without entropy = -383.53024773 energy(sigma->0) = -383.49718942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2949527E-02 (-0.1204153E-04) number of electron 184.0000014 magnetization augmentation part 6.1486848 magnetization Broyden mixing: rms(total) = 0.44851E-02 rms(broyden)= 0.44827E-02 rms(prec ) = 0.53268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 5.9222 2.7923 2.4901 1.4450 1.4450 1.3615 1.0172 1.0172 0.8863 0.8863 0.8257 0.8257 0.4012 0.4012 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20547.92604276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23103604 PAW double counting = 18909.39179746 -18764.92911257 entropy T*S EENTRO = 0.04972661 eigenvalues EBANDS = -2135.36679855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48360979 eV energy without entropy = -383.53333640 energy(sigma->0) = -383.50018533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7889638E-02 (-0.7024928E-04) number of electron 184.0000014 magnetization augmentation part 6.1486278 magnetization Broyden mixing: rms(total) = 0.23227E-02 rms(broyden)= 0.23202E-02 rms(prec ) = 0.28172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 6.7955 3.1275 2.3813 2.0097 1.2554 1.2554 1.0703 1.0703 0.8489 0.8489 0.8254 0.8071 0.8071 0.4012 0.4012 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20548.99200634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21914566 PAW double counting = 18919.18771832 -18774.72393531 entropy T*S EENTRO = 0.04959554 eigenvalues EBANDS = -2134.29780127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49149943 eV energy without entropy = -383.54109496 energy(sigma->0) = -383.50803127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2000073E-02 (-0.7707747E-05) number of electron 184.0000014 magnetization augmentation part 6.1486195 magnetization Broyden mixing: rms(total) = 0.23878E-02 rms(broyden)= 0.23855E-02 rms(prec ) = 0.26989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 7.1461 3.2483 2.2763 2.2763 1.3216 1.3216 1.0538 1.0538 1.1022 1.1022 0.8340 0.8340 0.8043 0.8043 0.4012 0.4012 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20549.42792893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21622142 PAW double counting = 18919.56111927 -18775.09667134 entropy T*S EENTRO = 0.04956566 eigenvalues EBANDS = -2133.86158957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49349950 eV energy without entropy = -383.54306516 energy(sigma->0) = -383.51002139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1829387E-02 (-0.1263939E-04) number of electron 184.0000014 magnetization augmentation part 6.1485025 magnetization Broyden mixing: rms(total) = 0.11407E-02 rms(broyden)= 0.11385E-02 rms(prec ) = 0.14237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5745 7.4254 3.9177 2.3537 2.3537 1.1928 1.1928 1.2076 1.1239 1.1239 1.0136 1.0136 0.8796 0.8449 0.7881 0.7881 0.4012 0.4012 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20549.58355148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21261185 PAW double counting = 18918.14666364 -18773.68188854 entropy T*S EENTRO = 0.04963400 eigenvalues EBANDS = -2133.70458234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49532889 eV energy without entropy = -383.54496289 energy(sigma->0) = -383.51187355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1082352E-02 (-0.3428570E-05) number of electron 184.0000014 magnetization augmentation part 6.1483957 magnetization Broyden mixing: rms(total) = 0.90568E-03 rms(broyden)= 0.90455E-03 rms(prec ) = 0.10930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6188 7.8534 4.1066 2.4823 2.4823 1.4504 1.4504 1.1205 1.1205 1.1476 1.1476 1.0506 0.8891 0.8891 0.8071 0.8187 0.8187 0.4012 0.4012 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20549.71263479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21128961 PAW double counting = 18919.45215812 -18774.98798695 entropy T*S EENTRO = 0.04957692 eigenvalues EBANDS = -2133.57459814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49641124 eV energy without entropy = -383.54598816 energy(sigma->0) = -383.51293688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9116074E-03 (-0.4095567E-05) number of electron 184.0000014 magnetization augmentation part 6.1484921 magnetization Broyden mixing: rms(total) = 0.60088E-03 rms(broyden)= 0.59939E-03 rms(prec ) = 0.71924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6426 8.0044 4.8312 2.5661 2.5661 1.5406 1.1619 1.1619 1.3068 1.3068 1.0486 1.0486 0.9554 0.9554 0.8064 0.8064 0.8317 0.8317 0.4012 0.4012 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20549.79258523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20954736 PAW double counting = 18917.84084588 -18773.37628069 entropy T*S EENTRO = 0.04954780 eigenvalues EBANDS = -2133.49418195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49732285 eV energy without entropy = -383.54687065 energy(sigma->0) = -383.51383878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3589671E-03 (-0.9362016E-06) number of electron 184.0000014 magnetization augmentation part 6.1484862 magnetization Broyden mixing: rms(total) = 0.34541E-03 rms(broyden)= 0.34419E-03 rms(prec ) = 0.42893E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6689 8.3058 4.9832 2.7611 2.6087 1.6593 1.6593 1.1628 1.1628 1.1040 1.1040 1.1203 1.1203 0.9248 0.9248 0.8750 0.8522 0.7976 0.7976 0.4012 0.4012 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20549.82045338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20934711 PAW double counting = 18917.97316783 -18773.50877860 entropy T*S EENTRO = 0.04956641 eigenvalues EBANDS = -2133.46631518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49768181 eV energy without entropy = -383.54724823 energy(sigma->0) = -383.51420395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2039194E-03 (-0.7911751E-06) number of electron 184.0000014 magnetization augmentation part 6.1484623 magnetization Broyden mixing: rms(total) = 0.21478E-03 rms(broyden)= 0.21436E-03 rms(prec ) = 0.27004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6910 8.4736 5.5396 2.9908 2.4313 1.9118 1.5893 1.1729 1.1729 1.3980 1.0263 1.0263 1.1215 1.1215 0.3196 0.4012 0.4012 0.8933 0.8933 0.7975 0.7975 0.8980 0.8254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20549.85963689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20975463 PAW double counting = 18917.69340925 -18773.22908689 entropy T*S EENTRO = 0.04957620 eigenvalues EBANDS = -2133.42768601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49788573 eV energy without entropy = -383.54746193 energy(sigma->0) = -383.51441113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9906531E-04 (-0.3360411E-06) number of electron 184.0000014 magnetization augmentation part 6.1484466 magnetization Broyden mixing: rms(total) = 0.20727E-03 rms(broyden)= 0.20709E-03 rms(prec ) = 0.24368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7016 8.5917 5.6710 3.2506 2.5281 2.2179 1.2104 1.2104 1.0695 1.0695 1.3327 1.3327 1.2938 0.3196 0.4012 0.4012 1.0599 1.0599 0.9250 0.9250 0.8399 0.8399 0.7939 0.7939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20549.86990600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20975637 PAW double counting = 18917.67628363 -18773.21208757 entropy T*S EENTRO = 0.04957885 eigenvalues EBANDS = -2133.41739406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49798480 eV energy without entropy = -383.54756365 energy(sigma->0) = -383.51451108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6320700E-04 (-0.2228529E-06) number of electron 184.0000014 magnetization augmentation part 6.1484505 magnetization Broyden mixing: rms(total) = 0.13061E-03 rms(broyden)= 0.13045E-03 rms(prec ) = 0.15231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7704 8.6583 6.2384 3.8072 2.6651 2.3925 1.9721 1.1821 1.1821 1.4127 1.4127 1.0689 1.0689 0.3196 0.4012 0.4012 1.1404 1.1404 0.9015 0.9015 0.9751 0.7925 0.7925 0.8315 0.8315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20549.88179484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20966275 PAW double counting = 18917.45218481 -18772.98796821 entropy T*S EENTRO = 0.04957267 eigenvalues EBANDS = -2133.40548918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49804801 eV energy without entropy = -383.54762068 energy(sigma->0) = -383.51457223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4653523E-04 (-0.2656322E-06) number of electron 184.0000014 magnetization augmentation part 6.1484753 magnetization Broyden mixing: rms(total) = 0.12255E-03 rms(broyden)= 0.12242E-03 rms(prec ) = 0.13287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7662 8.7195 6.4970 4.1874 2.7506 2.4104 1.8283 1.8283 1.2052 1.2052 1.0584 1.0584 0.3196 0.4012 0.4012 1.1185 1.1185 1.1306 0.9346 0.9346 0.8894 0.8894 0.8390 0.8390 0.7949 0.7949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20549.88846708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20950816 PAW double counting = 18917.63356594 -18773.16931476 entropy T*S EENTRO = 0.04956810 eigenvalues EBANDS = -2133.39873888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49809454 eV energy without entropy = -383.54766264 energy(sigma->0) = -383.51461724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8054571E-05 (-0.7947564E-07) number of electron 184.0000014 magnetization augmentation part 6.1484753 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.82407839 -Hartree energ DENC = -20549.89412365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20964817 PAW double counting = 18917.69660427 -18773.23236986 entropy T*S EENTRO = 0.04957103 eigenvalues EBANDS = -2133.39321653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49810260 eV energy without entropy = -383.54767363 energy(sigma->0) = -383.51462627 -------------------------------------------------------------------------------------------------------- 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 -57.5811 2 -57.4186 3 -57.9657 4 -57.6515 5 -57.5701 6 -58.0318 7 -93.0619 8 -93.5195 9 -93.0562 10 -92.7909 11 -92.7717 12 -93.1806 13 -93.5820 14 -93.1311 15 -92.8318 16 -92.8065 17 -79.3637 18 -79.7122 19 -80.4301 20 -80.2408 21 -79.5209 22 -79.8045 23 -80.5056 24 -80.3004 25 -71.9801 26 -72.2251 27 -72.2476 28 -71.9411 29 -72.1572 30 -72.3294 31 -41.7000 32 -41.6038 33 -43.4092 34 -41.2158 35 -41.1703 36 -41.2775 37 -41.7642 38 -41.7978 39 -41.7315 40 -44.7530 41 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0.428E-04 -.322E-04 0.374E+02 -.280E+01 -.277E+02 -.397E+02 0.482E+01 0.280E+02 0.231E+01 -.202E+01 -.212E+00 -.341E-04 0.164E-04 0.118E-04 0.185E+02 0.570E+02 -.251E+02 -.196E+02 -.599E+02 0.255E+02 0.109E+01 0.287E+01 -.407E+00 -.151E-04 0.191E-05 -.344E-05 -.279E+02 -.582E+02 -.550E+02 0.292E+02 0.653E+02 0.567E+02 -.130E+01 -.696E+01 -.168E+01 -.388E-05 0.171E-04 -.303E-07 -.758E+02 0.576E+02 -.449E+02 0.817E+02 -.619E+02 0.464E+02 -.574E+01 0.423E+01 -.150E+01 0.723E-05 0.667E-05 -.191E-04 -.702E+02 0.117E+02 0.647E+02 0.753E+02 -.101E+02 -.694E+02 -.514E+01 -.152E+01 0.476E+01 0.321E-04 0.391E-04 -.155E-04 -.350E+02 0.831E+02 -.329E+02 0.369E+02 -.884E+02 0.371E+02 -.194E+01 0.536E+01 -.428E+01 0.403E-05 0.299E-05 0.309E-04 ----------------------------------------------------------------------------------------------- 0.397E+02 -.590E+02 -.325E+02 0.121E-12 0.639E-12 -.234E-12 -.396E+02 0.590E+02 0.325E+02 0.563E-03 -.320E-03 -.201E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23150 10.56458 4.71059 0.007030 0.001242 -0.007361 7.78886 7.96071 3.97919 0.006560 -0.005610 0.005379 3.88343 9.14045 3.22927 0.005297 0.001137 0.001475 19.57712 12.75304 7.47909 0.005882 0.017389 0.001208 16.68423 11.59823 7.50483 -0.004913 0.021458 -0.006247 18.07727 15.49433 7.47724 -0.004012 0.000618 -0.004064 7.84905 9.82417 4.08373 -0.028213 -0.009797 -0.024800 4.83106 10.73401 3.49567 -0.004544 0.003817 0.001958 10.59356 10.80932 5.22581 -0.029476 0.006189 0.000646 13.26458 9.51775 5.23208 0.009227 -0.011649 -0.016582 11.02321 8.46692 7.09135 0.006411 -0.025649 -0.003468 18.39337 11.47702 6.76218 0.019422 -0.032575 0.026286 19.50527 14.48591 6.80608 0.007033 -0.012408 0.001641 19.29971 8.42307 6.70655 0.028890 0.024539 0.065507 17.35319 6.39316 5.64945 -0.020823 0.093910 0.085300 17.19529 7.31059 8.57055 0.168227 0.076825 0.251609 8.22493 10.48291 2.61455 0.007448 -0.014034 -0.002902 9.04839 10.22994 5.14604 0.049185 0.018728 0.018258 5.56581 11.25097 2.08146 -0.000323 0.000832 0.000216 3.77137 11.95681 3.90163 0.000317 -0.001089 0.003890 18.31646 11.64238 5.11753 -0.010321 0.007129 -0.000644 18.98555 9.98151 7.12543 -0.000664 0.022807 -0.015928 19.38085 14.26849 5.14871 0.007682 0.010793 -0.005357 20.93318 15.31342 7.04181 0.003697 -0.006064 -0.013292 11.63456 9.55050 5.85026 -0.000136 0.011963 -0.011261 10.14877 9.22175 8.37213 0.007915 0.017438 0.022818 13.91782 11.11465 5.31988 -0.009472 -0.002605 -0.020254 17.94067 7.38053 6.98204 -0.030664 -0.068980 -0.149450 18.26002 7.68913 9.88107 -0.358992 -0.079790 -0.240869 18.40036 5.14158 5.08933 0.089916 -0.103770 0.006671 5.88266 9.99267 5.58753 0.000312 0.001199 0.004215 6.46697 11.58165 5.07215 -0.000156 -0.002101 -0.002335 7.46100 10.88947 2.15425 -0.005784 -0.002045 -0.002133 7.63419 7.50010 4.96636 -0.004910 -0.002772 0.001851 8.74058 7.58006 3.57765 -0.006164 -0.002481 0.001700 6.98590 7.61979 3.30818 -0.005091 -0.001788 -0.001696 3.08821 9.26509 2.47848 -0.001754 0.002449 -0.003399 3.41699 8.78629 4.16220 -0.002393 0.002699 -0.002205 4.55522 8.34372 2.87542 -0.005347 -0.001106 -0.000823 5.00992 11.71323 1.43437 -0.002611 0.002705 -0.001379 2.91909 11.70924 4.29107 0.004750 -0.003158 -0.001156 11.08514 11.20979 3.87797 0.003095 0.002234 0.002453 10.55853 11.98674 6.14177 -0.002142 -0.008865 -0.001164 13.98824 8.47203 6.02304 -0.003252 0.007804 -0.010979 13.32985 9.16910 3.78068 -0.011491 -0.009580 0.006555 10.07974 7.48357 6.48631 -0.000497 -0.000329 -0.000736 12.20792 7.78119 7.67942 -0.004658 0.002765 -0.001267 9.20073 9.55202 8.20715 -0.010366 -0.002009 -0.005033 10.62856 9.83142 9.03146 -0.010774 -0.010365 -0.012076 14.61305 11.41017 4.63721 -0.005291 -0.008555 -0.004072 14.08976 11.55776 6.21941 -0.022981 0.008349 -0.009081 19.45180 12.78269 8.57518 0.006660 0.002173 -0.001398 20.59904 12.37866 7.29216 0.015976 0.004228 -0.000233 18.69020 12.48704 4.78816 -0.003388 -0.002537 0.001193 16.68507 11.40211 8.58677 0.017423 0.004447 0.021979 16.02936 10.85467 7.02670 0.007372 -0.011979 0.018634 16.24687 12.59563 7.33644 0.008792 -0.020987 0.008725 18.05394 16.50266 7.03613 0.000360 0.006165 -0.001116 18.13838 15.60508 8.57140 0.004844 0.001545 -0.001981 17.11483 15.01146 7.24986 0.002137 0.000078 -0.000170 19.61663 15.01787 4.57888 0.000043 -0.008832 0.004953 20.94287 16.01381 7.71085 0.001644 0.021299 0.018062 19.64525 8.32223 5.25656 -0.000832 -0.004816 -0.020368 20.47586 8.01592 7.52971 -0.006156 0.001451 -0.012346 16.09913 5.75625 6.14407 0.001446 0.002787 0.002779 17.10734 7.25226 4.45789 -0.000698 0.008167 -0.003162 16.08230 8.29927 8.67158 -0.019750 -0.001959 -0.000825 16.68476 5.92260 8.75250 -0.012281 -0.025737 -0.003877 18.45158 8.65903 10.10356 0.040551 0.132294 0.036088 19.06502 7.10744 10.07735 0.169045 -0.098938 0.042730 19.14032 5.36253 4.42579 -0.030881 -0.003141 0.015276 18.68805 4.38395 5.70796 -0.032386 0.056448 -0.052566 ----------------------------------------------------------------------------------- total drift: 0.018384 -0.036046 0.018527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4981025951 eV energy without entropy= -383.5476736260 energy(sigma->0) = -383.51462627 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 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 0.334 1.961 8 0.672 0.958 0.317 1.948 9 0.677 0.960 0.265 1.903 10 0.678 0.984 0.238 1.900 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.235 1.895 16 0.679 0.978 0.235 1.892 17 1.244 2.950 0.010 4.204 18 1.236 2.971 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 2.952 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 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 703.849 User time (sec): 632.786 System time (sec): 71.064 Elapsed time (sec): 703.328 Maximum memory used (kb): 1290876. Average memory used (kb): N/A Minor page faults: 391307 Major page faults: 0 Voluntary context switches: 11470