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 05:15:14 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 1.88 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 0.501- 56 1.10 55 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- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.348- 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- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.573 0.366 0.572- 67 1.49 68 1.50 29 1.71 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 1.66 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 0.610 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- 49 1.02 48 1.02 11 1.73 27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.608 0.384 0.658- 69 1.02 70 1.03 16 1.71 30 0.613 0.257 0.339- 72 1.01 71 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 0.239- 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 0.278- 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 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 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 0.570 0.309- 27 1.02 51 0.469 0.578 0.414- 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 0.573- 5 1.10 56 0.535 0.542 0.469- 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 1.50 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 0.584- 16 1.50 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.03 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.380- 30 1.01 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) 0.207804730 0.528232240 0.314025530 0.259628090 0.397947570 0.265481760 0.129479170 0.457042940 0.215308920 0.652678980 0.637813020 0.498509840 0.556410380 0.579987180 0.501056380 0.602555570 0.774781090 0.498370560 0.261622290 0.491084470 0.272229590 0.161122660 0.536663980 0.233054590 0.353145570 0.540568960 0.348585240 0.442056390 0.475714910 0.348357660 0.367491560 0.423250310 0.472856920 0.613260800 0.573924900 0.451054700 0.650229520 0.724378420 0.453632020 0.643335610 0.421261680 0.447350920 0.578388410 0.319817950 0.376841060 0.573229100 0.365590870 0.571692860 0.274102120 0.523638580 0.174053310 0.301766080 0.511525850 0.342978700 0.185591600 0.562569860 0.138795000 0.125845450 0.597749570 0.260437640 0.610213770 0.582282570 0.341336310 0.633046190 0.499262310 0.474975540 0.646293450 0.713366000 0.343095000 0.697749040 0.765842700 0.469386550 0.387850940 0.477566950 0.390124560 0.338277790 0.461001320 0.558297970 0.463511730 0.555752030 0.353777880 0.597966960 0.368968300 0.465183650 0.608306810 0.384368980 0.658059940 0.613256050 0.256924240 0.339016030 0.196148420 0.499663890 0.372497300 0.215674550 0.579096890 0.338020630 0.248752010 0.544461080 0.143528820 0.254440260 0.374824860 0.331195730 0.291326670 0.378874410 0.238711410 0.232854340 0.381014580 0.220671620 0.102976530 0.463366300 0.165229170 0.113885560 0.439414350 0.277510580 0.151813690 0.417124960 0.191752850 0.167002630 0.585693860 0.095768040 0.097399090 0.585331770 0.286183720 0.369593750 0.560604080 0.258840000 0.351978040 0.599308000 0.409625830 0.466292690 0.423662540 0.401290560 0.444245110 0.458068070 0.251841160 0.336065790 0.374166900 0.432425900 0.406986760 0.389004320 0.511928980 0.306678790 0.477530870 0.547097340 0.354223860 0.491613410 0.602072620 0.487117140 0.570244180 0.309028680 0.469031750 0.577964000 0.413790150 0.648434370 0.639177630 0.571559230 0.686770630 0.619208260 0.486038800 0.622904450 0.624294710 0.319109580 0.556334680 0.570415530 0.573281740 0.534925590 0.542377190 0.469221400 0.541648300 0.629583140 0.489342520 0.601746660 0.825206660 0.468955010 0.604589690 0.780343460 0.571338300 0.570454100 0.750657240 0.483303370 0.653891920 0.750918140 0.305063380 0.698046800 0.800849390 0.514055080 0.654775660 0.416165940 0.350406240 0.682531970 0.400870560 0.502037270 0.536573570 0.287991620 0.409618990 0.570168960 0.362717590 0.297205440 0.535909540 0.414827680 0.578345900 0.556169420 0.295915900 0.583546330 0.614972960 0.433200600 0.673552150 0.635628600 0.355298430 0.671964070 0.637789830 0.268160770 0.294855680 0.622705960 0.219209360 0.380069890 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) 0.20780473 0.52823224 0.31402553 0.25962809 0.39794757 0.26548176 0.12947917 0.45704294 0.21530892 0.65267898 0.63781302 0.49850984 0.55641038 0.57998718 0.50105638 0.60255557 0.77478109 0.49837056 0.26162229 0.49108447 0.27222959 0.16112266 0.53666398 0.23305459 0.35314557 0.54056896 0.34858524 0.44205639 0.47571491 0.34835766 0.36749156 0.42325031 0.47285692 0.61326080 0.57392490 0.45105470 0.65022952 0.72437842 0.45363202 0.64333561 0.42126168 0.44735092 0.57838841 0.31981795 0.37684106 0.57322910 0.36559087 0.57169286 0.27410212 0.52363858 0.17405331 0.30176608 0.51152585 0.34297870 0.18559160 0.56256986 0.13879500 0.12584545 0.59774957 0.26043764 0.61021377 0.58228257 0.34133631 0.63304619 0.49926231 0.47497554 0.64629345 0.71336600 0.34309500 0.69774904 0.76584270 0.46938655 0.38785094 0.47756695 0.39012456 0.33827779 0.46100132 0.55829797 0.46351173 0.55575203 0.35377788 0.59796696 0.36896830 0.46518365 0.60830681 0.38436898 0.65805994 0.61325605 0.25692424 0.33901603 0.19614842 0.49966389 0.37249730 0.21567455 0.57909689 0.33802063 0.24875201 0.54446108 0.14352882 0.25444026 0.37482486 0.33119573 0.29132667 0.37887441 0.23871141 0.23285434 0.38101458 0.22067162 0.10297653 0.46336630 0.16522917 0.11388556 0.43941435 0.27751058 0.15181369 0.41712496 0.19175285 0.16700263 0.58569386 0.09576804 0.09739909 0.58533177 0.28618372 0.36959375 0.56060408 0.25884000 0.35197804 0.59930800 0.40962583 0.46629269 0.42366254 0.40129056 0.44424511 0.45806807 0.25184116 0.33606579 0.37416690 0.43242590 0.40698676 0.38900432 0.51192898 0.30667879 0.47753087 0.54709734 0.35422386 0.49161341 0.60207262 0.48711714 0.57024418 0.30902868 0.46903175 0.57796400 0.41379015 0.64843437 0.63917763 0.57155923 0.68677063 0.61920826 0.48603880 0.62290445 0.62429471 0.31910958 0.55633468 0.57041553 0.57328174 0.53492559 0.54237719 0.46922140 0.54164830 0.62958314 0.48934252 0.60174666 0.82520666 0.46895501 0.60458969 0.78034346 0.57133830 0.57045410 0.75065724 0.48330337 0.65389192 0.75091814 0.30506338 0.69804680 0.80084939 0.51405508 0.65477566 0.41616594 0.35040624 0.68253197 0.40087056 0.50203727 0.53657357 0.28799162 0.40961899 0.57016896 0.36271759 0.29720544 0.53590954 0.41482768 0.57834590 0.55616942 0.29591590 0.58354633 0.61497296 0.43320060 0.67355215 0.63562860 0.35529843 0.67196407 0.63778983 0.26816077 0.29485568 0.62270596 0.21920936 0.38006989 position of ions in cartesian coordinates (Angst): 6.23414190 10.56464480 4.71038295 7.78884270 7.95895140 3.98222640 3.88437510 9.14085880 3.22963380 19.58036940 12.75626040 7.47764760 16.69231140 11.59974360 7.51584570 18.07666710 15.49562180 7.47555840 7.84866870 9.82168940 4.08344385 4.83367980 10.73327960 3.49581885 10.59436710 10.81137920 5.22877860 13.26169170 9.51429820 5.22536490 11.02474680 8.46500620 7.09285380 18.39782400 11.47849800 6.76582050 19.50688560 14.48756840 6.80448030 19.30006830 8.42523360 6.71026380 17.35165230 6.39635900 5.65261590 17.19687300 7.31181740 8.57539290 8.22306360 10.47277160 2.61079965 9.05298240 10.23051700 5.14468050 5.56774800 11.25139720 2.08192500 3.77536350 11.95499140 3.90656460 18.30641310 11.64565140 5.12004465 18.99138570 9.98524620 7.12463310 19.38880350 14.26732000 5.14642500 20.93247120 15.31685400 7.04079825 11.63552820 9.55133900 5.85186840 10.14833370 9.22002640 8.37446955 13.90535190 11.11504060 5.30666820 17.93900880 7.37936600 6.97775475 18.24920430 7.68737960 9.87089910 18.39768150 5.13848480 5.08524045 5.88445260 9.99327780 5.58745950 6.47023650 11.58193780 5.07030945 7.46256030 10.88922160 2.15293230 7.63320780 7.49649720 4.96793595 8.73980010 7.57748820 3.58067115 6.98563020 7.62029160 3.31007430 3.08929590 9.26732600 2.47843755 3.41656680 8.78828700 4.16265870 4.55441070 8.34249920 2.87629275 5.01007890 11.71387720 1.43652060 2.92197270 11.70663540 4.29275580 11.08781250 11.21208160 3.88260000 10.55934120 11.98616000 6.14438745 13.98878070 8.47325080 6.01935840 13.32735330 9.16136140 3.77761740 10.08197370 7.48333800 6.48638850 12.20960280 7.78008640 7.67893470 9.20036370 9.55061740 8.20646010 10.62671580 9.83226820 9.03108930 14.61351420 11.40488360 4.63543020 14.07095250 11.55928000 6.20685225 19.45303110 12.78355260 8.57338845 20.60311890 12.38416520 7.29058200 18.68713350 12.48589420 4.78664370 16.69004040 11.40831060 8.59922610 16.04776770 10.84754380 7.03832100 16.24944900 12.59166280 7.34013780 18.05239980 16.50413320 7.03432515 18.13769070 15.60686920 8.57007450 17.11362300 15.01314480 7.24955055 19.61675760 15.01836280 4.57595070 20.94140400 16.01698780 7.71082620 19.64326980 8.32331880 5.25609360 20.47595910 8.01741120 7.53055905 16.09720710 5.75983240 6.14428485 17.10506880 7.25435180 4.45808160 16.07728620 8.29655360 8.67518850 16.68508260 5.91831800 8.75319495 18.44918880 8.66401200 10.10328225 19.06885800 7.10596860 10.07946105 19.13369490 5.36321540 4.42283520 18.68117880 4.38418720 5.70104835 -------------------------------------------------------------------------------------------------------- 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 2385 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) : 0.1448653E+04 (-0.4419561E+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 = 14191.05602221 -Hartree energ DENC = -19709.35784897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84123474 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00002869 eigenvalues EBANDS = -1102.73637330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.65295817 eV energy without entropy = 1448.65298686 energy(sigma->0) = 1448.65296774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224054E+04 (-0.1148094E+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 = 14191.05602221 -Hartree energ DENC = -19709.35784897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84123474 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03540629 eigenvalues EBANDS = -2326.82601926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.59874720 eV energy without entropy = 224.56334090 energy(sigma->0) = 224.58694510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5870989E+03 (-0.5835019E+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 = 14191.05602221 -Hartree energ DENC = -19709.35784897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84123474 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02697980 eigenvalues EBANDS = -2913.91644608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.50010613 eV energy without entropy = -362.52708593 energy(sigma->0) = -362.50909940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7088312E+02 (-0.7065409E+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 = 14191.05602221 -Hartree energ DENC = -19709.35784897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84123474 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03911933 eigenvalues EBANDS = -2984.81170118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38322169 eV energy without entropy = -433.42234102 energy(sigma->0) = -433.39626147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591365E+01 (-0.1588685E+01) number of electron 184.0000043 magnetization augmentation part 8.2837650 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44210E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -19709.35784897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84123474 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938392 eigenvalues EBANDS = -2986.40333047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97458640 eV energy without entropy = -435.01397031 energy(sigma->0) = -434.98771437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4592465E+02 (-0.1479509E+02) number of electron 184.0000039 magnetization augmentation part 6.3907000 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20137.97619191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.13593918 PAW double counting = 10125.22684634 -9979.73504380 entropy T*S EENTRO = 0.04913431 eigenvalues EBANDS = -2532.04834383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04993190 eV energy without entropy = -389.09906621 energy(sigma->0) = -389.06631000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3451042E+01 (-0.1355542E+01) number of electron 184.0000038 magnetization augmentation part 6.0983042 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20281.02959304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34704898 PAW double counting = 15022.85010544 -14878.08019431 entropy T*S EENTRO = 0.02819372 eigenvalues EBANDS = -2393.01217881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59889021 eV energy without entropy = -385.62708393 energy(sigma->0) = -385.60828812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1476462E+01 (-0.1965860E+00) number of electron 184.0000038 magnetization augmentation part 6.1947815 magnetization Broyden mixing: rms(total) = 0.42811E+00 rms(broyden)= 0.42805E+00 rms(prec ) = 0.44725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 2.2821 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20354.12054066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32271463 PAW double counting = 17245.69494759 -17101.13376522 entropy T*S EENTRO = 0.04497759 eigenvalues EBANDS = -2322.22848958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12242784 eV energy without entropy = -384.16740543 energy(sigma->0) = -384.13742037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5487011E+00 (-0.1023691E+00) number of electron 184.0000037 magnetization augmentation part 6.1655727 magnetization Broyden mixing: rms(total) = 0.11449E+00 rms(broyden)= 0.11434E+00 rms(prec ) = 0.13381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 2.3140 1.0389 1.0389 0.8819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20437.69781619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.54246133 PAW double counting = 18942.30241544 -18798.05104073 entropy T*S EENTRO = 0.02841582 eigenvalues EBANDS = -2241.99589017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57372670 eV energy without entropy = -383.60214252 energy(sigma->0) = -383.58319864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5404763E-01 (-0.2362324E-01) number of electron 184.0000038 magnetization augmentation part 6.1550781 magnetization Broyden mixing: rms(total) = 0.10830E+00 rms(broyden)= 0.10816E+00 rms(prec ) = 0.12590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 2.2749 1.2218 0.9379 0.9379 0.5146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20454.90546862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00599142 PAW double counting = 19008.84944053 -18864.56954772 entropy T*S EENTRO = 0.03678563 eigenvalues EBANDS = -2225.23460810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51967906 eV energy without entropy = -383.55646470 energy(sigma->0) = -383.53194094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2400892E-01 (-0.2505793E-01) number of electron 184.0000037 magnetization augmentation part 6.1556827 magnetization Broyden mixing: rms(total) = 0.86125E-01 rms(broyden)= 0.85884E-01 rms(prec ) = 0.10266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.2530 1.3484 1.0949 1.0949 0.9116 0.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20462.56943451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10666540 PAW double counting = 18990.64529204 -18846.32906276 entropy T*S EENTRO = 0.04592035 eigenvalues EBANDS = -2217.69277845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49567015 eV energy without entropy = -383.54159049 energy(sigma->0) = -383.51097693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2003628E-01 (-0.1370475E-01) number of electron 184.0000038 magnetization augmentation part 6.1569773 magnetization Broyden mixing: rms(total) = 0.95788E-01 rms(broyden)= 0.95534E-01 rms(prec ) = 0.10938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0886 2.1533 1.7408 1.0622 1.0622 0.6293 0.6293 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20477.47070544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37424836 PAW double counting = 18995.49200982 -18851.12606391 entropy T*S EENTRO = 0.04675968 eigenvalues EBANDS = -2203.08961019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47563387 eV energy without entropy = -383.52239355 energy(sigma->0) = -383.49122043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.1586795E-01 (-0.5911622E-02) number of electron 184.0000037 magnetization augmentation part 6.1529163 magnetization Broyden mixing: rms(total) = 0.50896E-01 rms(broyden)= 0.50583E-01 rms(prec ) = 0.64488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 2.4016 2.4016 1.1007 1.1007 0.8312 0.6309 0.6309 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20484.35715535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50146280 PAW double counting = 18988.64708831 -18844.26541559 entropy T*S EENTRO = 0.04512060 eigenvalues EBANDS = -2196.32859450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45976592 eV energy without entropy = -383.50488652 energy(sigma->0) = -383.47480612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1536066E-01 (-0.1851355E-02) number of electron 184.0000037 magnetization augmentation part 6.1503926 magnetization Broyden mixing: rms(total) = 0.19144E-01 rms(broyden)= 0.19032E-01 rms(prec ) = 0.30987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2292 2.6670 2.6670 1.1252 1.1252 1.0028 1.0028 0.5806 0.5806 0.3117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20505.88995058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85655086 PAW double counting = 18974.65402934 -18830.22226780 entropy T*S EENTRO = 0.04513210 eigenvalues EBANDS = -2175.18562698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44440526 eV energy without entropy = -383.48953737 energy(sigma->0) = -383.45944930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1911727E-02 (-0.1323354E-02) number of electron 184.0000037 magnetization augmentation part 6.1470092 magnetization Broyden mixing: rms(total) = 0.15434E-01 rms(broyden)= 0.15424E-01 rms(prec ) = 0.23136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2229 3.1015 2.5374 1.2086 1.2086 0.9437 0.8828 0.8828 0.5764 0.5764 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20520.01814730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05691283 PAW double counting = 18962.25025803 -18817.80350033 entropy T*S EENTRO = 0.04650482 eigenvalues EBANDS = -2161.27607283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44631699 eV energy without entropy = -383.49282181 energy(sigma->0) = -383.46181860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7022679E-02 (-0.3702870E-03) number of electron 184.0000037 magnetization augmentation part 6.1478080 magnetization Broyden mixing: rms(total) = 0.15313E-01 rms(broyden)= 0.15283E-01 rms(prec ) = 0.20385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 3.4467 2.5364 1.3237 1.3237 1.1963 0.9446 0.9446 0.9872 0.5745 0.5745 0.3111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20527.72544190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10974315 PAW double counting = 18940.95576017 -18796.49706848 entropy T*S EENTRO = 0.04867554 eigenvalues EBANDS = -2153.64273594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45333967 eV energy without entropy = -383.50201521 energy(sigma->0) = -383.46956485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1169127E-01 (-0.4406348E-03) number of electron 184.0000037 magnetization augmentation part 6.1470802 magnetization Broyden mixing: rms(total) = 0.14195E-01 rms(broyden)= 0.14149E-01 rms(prec ) = 0.17242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 4.2973 2.6105 2.1730 1.2267 1.0737 1.0737 0.9120 0.9120 0.9070 0.5812 0.5812 0.3111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20536.78067021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17056600 PAW double counting = 18925.93703818 -18781.47470274 entropy T*S EENTRO = 0.05117471 eigenvalues EBANDS = -2144.66616468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46503094 eV energy without entropy = -383.51620565 energy(sigma->0) = -383.48208918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8406678E-02 (-0.5608825E-03) number of electron 184.0000037 magnetization augmentation part 6.1473094 magnetization Broyden mixing: rms(total) = 0.18704E-01 rms(broyden)= 0.18658E-01 rms(prec ) = 0.20320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 4.5796 2.5840 2.2341 1.1818 1.0855 1.0855 0.9301 0.8632 0.8632 0.5800 0.5800 0.3110 0.3308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20541.96092374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19274276 PAW double counting = 18920.95645005 -18776.49185969 entropy T*S EENTRO = 0.04954423 eigenvalues EBANDS = -2139.51711903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47343762 eV energy without entropy = -383.52298185 energy(sigma->0) = -383.48995236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8085480E-03 (-0.1373775E-03) number of electron 184.0000037 magnetization augmentation part 6.1477813 magnetization Broyden mixing: rms(total) = 0.12438E-01 rms(broyden)= 0.12431E-01 rms(prec ) = 0.13721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 4.6258 2.5675 2.2451 1.2621 1.0977 1.0977 0.9153 0.9153 0.8385 0.5770 0.5770 0.3111 0.4146 0.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20542.98749301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19992343 PAW double counting = 18920.55484723 -18776.08949390 entropy T*S EENTRO = 0.05016718 eigenvalues EBANDS = -2138.49992491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47424616 eV energy without entropy = -383.52441335 energy(sigma->0) = -383.49096856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2381049E-02 (-0.2343825E-04) number of electron 184.0000037 magnetization augmentation part 6.1474251 magnetization Broyden mixing: rms(total) = 0.85615E-02 rms(broyden)= 0.85586E-02 rms(prec ) = 0.97727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 5.3407 2.5839 2.4352 1.2849 1.2849 1.2003 1.0027 1.0027 0.9365 0.3111 0.6187 0.6187 0.5907 0.5907 0.6957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20543.60714832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20282681 PAW double counting = 18924.00137419 -18779.53676556 entropy T*S EENTRO = 0.05019830 eigenvalues EBANDS = -2137.88484044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47662721 eV energy without entropy = -383.52682552 energy(sigma->0) = -383.49335998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7686511E-02 (-0.5461478E-04) number of electron 184.0000037 magnetization augmentation part 6.1468340 magnetization Broyden mixing: rms(total) = 0.52992E-02 rms(broyden)= 0.52917E-02 rms(prec ) = 0.61658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 6.0834 2.8829 2.3794 1.4927 1.4927 0.9930 0.9930 1.0853 1.0533 1.0533 0.7529 0.3111 0.5655 0.5655 0.5653 0.5653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20545.88934666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20843975 PAW double counting = 18931.84874206 -18787.38423826 entropy T*S EENTRO = 0.05005379 eigenvalues EBANDS = -2135.61569221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48431372 eV energy without entropy = -383.53436752 energy(sigma->0) = -383.50099832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5541947E-02 (-0.4821239E-04) number of electron 184.0000037 magnetization augmentation part 6.1465337 magnetization Broyden mixing: rms(total) = 0.32997E-02 rms(broyden)= 0.32916E-02 rms(prec ) = 0.37796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 6.2385 2.8995 2.1998 1.9348 1.2430 1.2430 1.1221 1.1221 0.9567 0.9567 0.9137 0.3111 0.6503 0.5730 0.5730 0.5659 0.5659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20547.22691626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20631310 PAW double counting = 18934.33704141 -18789.87235544 entropy T*S EENTRO = 0.05035999 eigenvalues EBANDS = -2134.28202627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48985567 eV energy without entropy = -383.54021566 energy(sigma->0) = -383.50664233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2414675E-02 (-0.1270336E-04) number of electron 184.0000037 magnetization augmentation part 6.1466144 magnetization Broyden mixing: rms(total) = 0.30550E-02 rms(broyden)= 0.30504E-02 rms(prec ) = 0.34543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 6.7107 3.3389 2.3573 1.9276 1.3819 1.3819 1.1712 1.1712 0.9219 0.9219 0.8687 0.8687 0.7747 0.3111 0.5688 0.5688 0.5633 0.5633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20547.46444766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20080540 PAW double counting = 18933.71918392 -18789.25359138 entropy T*S EENTRO = 0.05032798 eigenvalues EBANDS = -2134.04227641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49227035 eV energy without entropy = -383.54259832 energy(sigma->0) = -383.50904634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2592181E-02 (-0.1130448E-04) number of electron 184.0000037 magnetization augmentation part 6.1466041 magnetization Broyden mixing: rms(total) = 0.16990E-02 rms(broyden)= 0.16981E-02 rms(prec ) = 0.19397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 7.3541 3.8766 2.3185 2.1610 1.5096 1.5096 1.1770 1.1770 1.0738 1.0738 0.9148 0.9148 0.3111 0.7202 0.6861 0.5714 0.5714 0.5643 0.5643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20547.85126803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19704905 PAW double counting = 18934.36215835 -18789.89686571 entropy T*S EENTRO = 0.05032376 eigenvalues EBANDS = -2133.65398775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49486253 eV energy without entropy = -383.54518628 energy(sigma->0) = -383.51163711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1311796E-02 (-0.6025083E-05) number of electron 184.0000037 magnetization augmentation part 6.1466391 magnetization Broyden mixing: rms(total) = 0.10166E-02 rms(broyden)= 0.10121E-02 rms(prec ) = 0.11985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 7.6100 3.9863 2.3997 2.3997 1.6152 1.6152 1.1416 1.1416 1.0272 1.0272 0.9422 0.9422 0.9086 0.3111 0.6970 0.6970 0.5711 0.5711 0.5632 0.5632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20548.09998649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19539289 PAW double counting = 18934.17899086 -18789.71360164 entropy T*S EENTRO = 0.05031545 eigenvalues EBANDS = -2133.40501320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49617432 eV energy without entropy = -383.54648977 energy(sigma->0) = -383.51294614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5149485E-03 (-0.1334607E-05) number of electron 184.0000037 magnetization augmentation part 6.1466511 magnetization Broyden mixing: rms(total) = 0.94863E-03 rms(broyden)= 0.94786E-03 rms(prec ) = 0.10866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5579 7.8661 4.0683 2.5394 2.5394 1.6242 1.6242 1.3235 1.3235 0.9720 0.9720 1.0463 1.0463 0.3111 0.7976 0.7976 0.7975 0.7975 0.5713 0.5713 0.5638 0.5638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20548.15735676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19430980 PAW double counting = 18933.90723020 -18789.44166386 entropy T*S EENTRO = 0.05031928 eigenvalues EBANDS = -2133.34725573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49668927 eV energy without entropy = -383.54700855 energy(sigma->0) = -383.51346236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4677899E-03 (-0.1653025E-05) number of electron 184.0000037 magnetization augmentation part 6.1466333 magnetization Broyden mixing: rms(total) = 0.59449E-03 rms(broyden)= 0.59177E-03 rms(prec ) = 0.67136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6011 8.1065 4.6046 2.5907 2.5907 2.0572 1.6664 1.6664 1.1473 1.1473 0.9823 0.9823 0.9179 0.9179 0.9553 0.7985 0.7985 0.3111 0.7128 0.5715 0.5715 0.5636 0.5636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20548.20721334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19383556 PAW double counting = 18933.66085827 -18789.19521171 entropy T*S EENTRO = 0.05032667 eigenvalues EBANDS = -2133.29748032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49715706 eV energy without entropy = -383.54748373 energy(sigma->0) = -383.51393262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3038544E-03 (-0.1012492E-05) number of electron 184.0000037 magnetization augmentation part 6.1466118 magnetization Broyden mixing: rms(total) = 0.61617E-03 rms(broyden)= 0.61549E-03 rms(prec ) = 0.67675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6226 8.3696 4.9934 2.7709 2.6994 1.7328 1.7328 1.4666 1.4666 1.0910 1.0910 0.9364 0.9364 0.9887 0.9887 1.0133 1.0133 0.3111 0.7241 0.7241 0.5713 0.5713 0.5637 0.5637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20548.24186008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19363091 PAW double counting = 18933.96432122 -18789.49889565 entropy T*S EENTRO = 0.05033580 eigenvalues EBANDS = -2133.26272092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49746092 eV energy without entropy = -383.54779672 energy(sigma->0) = -383.51423952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1142579E-03 (-0.3886924E-06) number of electron 184.0000037 magnetization augmentation part 6.1466059 magnetization Broyden mixing: rms(total) = 0.26618E-03 rms(broyden)= 0.26560E-03 rms(prec ) = 0.30656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6514 8.4252 5.5605 2.9834 2.5207 2.0669 2.0669 1.4579 1.4579 1.0799 1.0799 1.1158 1.1158 0.9630 0.9630 0.3111 0.9173 0.9173 0.8007 0.8007 0.7595 0.5714 0.5714 0.5637 0.5637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20548.26152377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19352119 PAW double counting = 18934.11547512 -18789.65005056 entropy T*S EENTRO = 0.05032161 eigenvalues EBANDS = -2133.24304657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49757517 eV energy without entropy = -383.54789678 energy(sigma->0) = -383.51434904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6086699E-04 (-0.2563341E-06) number of electron 184.0000037 magnetization augmentation part 6.1466028 magnetization Broyden mixing: rms(total) = 0.16837E-03 rms(broyden)= 0.16755E-03 rms(prec ) = 0.19603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6734 8.5446 5.8360 3.0885 2.5608 2.2319 1.8532 1.8532 1.3635 1.3635 1.1834 1.1834 1.0316 1.0316 0.9471 0.9471 0.9321 0.9321 0.3111 0.8649 0.7524 0.7524 0.5714 0.5714 0.5637 0.5637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20548.26536340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19333484 PAW double counting = 18934.13451908 -18789.66909923 entropy T*S EENTRO = 0.05029934 eigenvalues EBANDS = -2133.23905448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49763604 eV energy without entropy = -383.54793538 energy(sigma->0) = -383.51440249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4810746E-04 (-0.1781296E-06) number of electron 184.0000037 magnetization augmentation part 6.1466129 magnetization Broyden mixing: rms(total) = 0.25516E-03 rms(broyden)= 0.25459E-03 rms(prec ) = 0.27562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7137 8.6576 6.2287 3.6576 2.5926 2.3657 1.9989 1.9989 1.4346 1.4346 1.1019 1.1019 1.1140 1.1140 0.3111 0.9482 0.9482 1.0359 1.0359 0.5714 0.5714 0.5637 0.5637 0.8584 0.8584 0.7447 0.7447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20548.27636012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19330643 PAW double counting = 18934.00032102 -18789.53487104 entropy T*S EENTRO = 0.05029410 eigenvalues EBANDS = -2133.22810234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49768415 eV energy without entropy = -383.54797825 energy(sigma->0) = -383.51444885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2352347E-04 (-0.1225038E-06) number of electron 184.0000037 magnetization augmentation part 6.1466081 magnetization Broyden mixing: rms(total) = 0.75271E-04 rms(broyden)= 0.74719E-04 rms(prec ) = 0.82902E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7022 8.7700 6.2422 3.7689 2.7250 2.2274 2.0980 2.0980 1.5373 1.5373 1.1273 1.1273 1.1820 0.3111 0.9766 0.9766 1.0042 1.0042 0.5714 0.5714 0.5637 0.5637 1.0041 0.8371 0.8371 0.8179 0.7392 0.7392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20548.28363562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19341073 PAW double counting = 18934.02101281 -18789.55557045 entropy T*S EENTRO = 0.05030828 eigenvalues EBANDS = -2133.22096123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49770767 eV energy without entropy = -383.54801595 energy(sigma->0) = -383.51447710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7869174E-05 (-0.6027419E-07) number of electron 184.0000037 magnetization augmentation part 6.1466081 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.05602221 -Hartree energ DENC = -20548.28703970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19340127 PAW double counting = 18934.00650732 -18789.54107372 entropy T*S EENTRO = 0.05031228 eigenvalues EBANDS = -2133.21755080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49771554 eV energy without entropy = -383.54802782 energy(sigma->0) = -383.51448630 -------------------------------------------------------------------------------------------------------- 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 -57.5885 2 -57.4221 3 -57.9737 4 -57.6495 5 -57.5633 6 -58.0313 7 -93.0701 8 -93.5248 9 -93.0406 10 -92.7804 11 -92.7747 12 -93.1783 13 -93.5797 14 -93.1406 15 -92.8136 16 -92.7851 17 -79.3684 18 -79.7043 19 -80.4386 20 -80.2469 21 -79.5148 22 -79.8263 23 -80.4977 24 -80.2992 25 -71.9733 26 -72.2259 27 -72.2407 28 -71.9393 29 -72.1723 30 -72.3214 31 -41.7084 32 -41.6145 33 -43.4109 34 -41.2225 35 -41.1770 36 -41.2812 37 -41.7694 38 -41.8042 39 -41.7385 40 -44.7609 41 -44.6912 42 -39.7445 43 -39.7441 44 -39.6928 45 -39.7754 46 -39.7267 47 -39.8075 48 -42.9164 49 -42.9398 50 -42.9005 51 -42.9559 52 -41.7769 53 -41.6875 54 -43.5450 55 -41.3841 56 -41.3297 57 -41.4749 58 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-5.8942 2.00001 89 -5.3978 2.05981 90 -5.3971 2.05930 91 -5.3461 1.97802 92 -5.3222 1.90287 93 -0.8339 -0.00000 94 -0.7667 -0.00000 95 -0.3757 -0.00000 96 -0.3220 -0.00000 97 -0.2003 -0.00000 98 -0.1084 -0.00000 99 -0.0527 -0.00000 100 -0.0281 -0.00000 101 0.1463 0.00000 102 0.2459 0.00000 103 0.2862 0.00000 104 0.3397 0.00000 105 0.3825 0.00000 106 0.4067 0.00000 107 0.5218 0.00000 108 0.5287 0.00000 109 0.5532 0.00000 110 0.6089 0.00000 111 0.6449 0.00000 112 0.6660 0.00000 113 0.6770 0.00000 114 0.7006 0.00000 115 0.7512 0.00000 116 0.7733 0.00000 117 0.8045 0.00000 118 0.8189 0.00000 119 0.8349 0.00000 120 0.8524 0.00000 121 0.9081 0.00000 122 0.9222 0.00000 123 0.9303 0.00000 124 1.0503 0.00000 125 1.0561 0.00000 126 1.0821 0.00000 127 1.0985 0.00000 128 1.1164 0.00000 129 1.1606 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 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.663 0.005 -0.010 -0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.003 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.254 -3.074 0.101 0.201 -0.038 0.015 0.031 -0.006 -3.074 1.330 -0.076 -0.159 0.037 -0.008 -0.017 0.004 0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005 0.201 -0.159 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.038 0.037 -0.005 0.001 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -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 5014.44598 3843.07934 5333.51798 627.51062 -452.50341 1356.31402 Hartree 7000.30025 5973.67257 7574.31954 528.70331 -381.47455 1309.50167 E(xc) -723.82772 -724.08383 -723.89840 0.26754 -0.30186 -0.09707 Local -14006.38493-11805.68861-14875.38682 -1148.53247 812.46112 -2667.76555 n-local -65.20780 -62.74283 -64.53373 0.01804 -0.06775 -1.20086 augment 10.95443 10.18112 10.07830 -0.34890 1.45137 -0.06132 Kinetic 2746.13732 2741.63871 2722.08605 -7.16652 20.38978 3.70138 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8197203 -11.1807987 -11.0543392 0.4516169 -0.0453202 0.3922786 in kB -1.9261234 -1.9904025 -1.9678902 0.0803967 -0.0080679 0.0698333 external PRESSURE = -1.9614720 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 ----------------------------------------------------------------------------------------------- 0.961E+02 -.312E+02 -.107E+03 -.949E+02 0.298E+02 0.104E+03 -.115E+01 0.135E+01 0.327E+01 0.189E-04 -.334E-04 0.115E-03 0.553E+02 0.183E+03 0.269E+02 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-.113E-03 -.282E+02 -.573E+02 -.553E+02 0.294E+02 0.638E+02 0.569E+02 -.131E+01 -.670E+01 -.168E+01 0.847E-04 0.426E-03 0.495E-04 -.752E+02 0.564E+02 -.452E+02 0.804E+02 -.602E+02 0.466E+02 -.552E+01 0.397E+01 -.150E+01 0.359E-03 -.255E-03 0.784E-05 -.702E+02 0.113E+02 0.649E+02 0.754E+02 -.974E+01 -.698E+02 -.517E+01 -.157E+01 0.481E+01 -.218E-03 -.519E-04 0.231E-03 -.349E+02 0.834E+02 -.331E+02 0.369E+02 -.890E+02 0.375E+02 -.195E+01 0.546E+01 -.436E+01 -.857E-04 0.262E-03 -.193E-03 ----------------------------------------------------------------------------------------------- 0.393E+02 -.589E+02 -.318E+02 0.135E-12 -.426E-13 0.142E-13 -.393E+02 0.588E+02 0.318E+02 0.523E-03 -.298E-02 -.162E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23414 10.56464 4.71038 -0.000198 -0.006932 -0.003715 7.78884 7.95895 3.98223 -0.008749 -0.013806 -0.001690 3.88438 9.14086 3.22963 -0.005503 0.001443 -0.003308 19.58037 12.75626 7.47765 0.027224 -0.003137 0.003956 16.69231 11.59974 7.51585 0.016962 -0.030068 0.003845 18.07667 15.49562 7.47556 0.002038 -0.002358 -0.007770 7.84867 9.82169 4.08344 0.065956 0.011945 0.026744 4.83368 10.73328 3.49582 -0.001179 0.001396 0.011226 10.59437 10.81138 5.22878 0.025960 -0.025145 -0.027600 13.26169 9.51430 5.22536 0.005813 -0.001288 0.043218 11.02475 8.46501 7.09285 -0.003341 0.030939 -0.003864 18.39782 11.47850 6.76582 -0.023781 0.049641 -0.032236 19.50689 14.48757 6.80448 -0.022279 0.003625 -0.019609 19.30007 8.42523 6.71026 -0.000867 -0.032151 -0.064372 17.35165 6.39636 5.65262 -0.007963 -0.018195 -0.104392 17.19687 7.31182 8.57539 -0.121167 -0.102337 -0.125725 8.22306 10.47277 2.61080 -0.000540 0.005010 -0.013055 9.05298 10.23052 5.14468 -0.094252 -0.020258 -0.035297 5.56775 11.25140 2.08193 -0.007424 0.005291 -0.002770 3.77536 11.95499 3.90656 -0.005782 0.009319 -0.001153 18.30641 11.64565 5.12004 0.009197 0.005592 0.042690 18.99139 9.98525 7.12463 0.009313 -0.033376 0.014053 19.38880 14.26732 5.14642 -0.010785 0.003205 0.017069 20.93247 15.31685 7.04080 0.026112 0.028518 0.013994 11.63553 9.55134 5.85187 -0.021530 -0.012996 0.005760 10.14833 9.22003 8.37447 -0.009667 -0.014960 -0.033012 13.90535 11.11504 5.30667 0.022060 0.016656 -0.001072 17.93901 7.37937 6.97775 0.016531 0.053769 0.059402 18.24920 7.68738 9.87090 0.524300 0.131465 0.352135 18.39768 5.13848 5.08524 -0.149263 0.145278 0.002722 5.88445 9.99328 5.58746 0.003213 0.006909 0.004744 6.47024 11.58194 5.07031 -0.001398 0.000845 0.002033 7.46256 10.88922 2.15293 0.006308 -0.016565 0.010611 7.63321 7.49650 4.96794 -0.008081 -0.001489 0.014414 8.73980 7.57749 3.58067 0.003317 -0.003581 -0.004735 6.98563 7.62029 3.31007 -0.001496 -0.005170 0.000857 3.08930 9.26733 2.47844 0.006334 -0.000893 0.003614 3.41657 8.78829 4.16266 0.000085 0.003600 -0.005863 4.55441 8.34250 2.87629 -0.005628 -0.001586 -0.001761 5.01008 11.71388 1.43652 -0.000200 0.004646 -0.006266 2.92197 11.70664 4.29276 -0.001089 -0.003804 0.000188 11.08781 11.21208 3.88260 0.006954 0.010515 -0.010813 10.55934 11.98616 6.14439 -0.004488 0.021120 0.025902 13.98878 8.47325 6.01936 0.001666 0.003712 -0.014096 13.32735 9.16136 3.77762 -0.018601 -0.024784 -0.034437 10.08197 7.48334 6.48639 -0.010991 -0.013139 -0.003296 12.20960 7.78009 7.67893 0.005267 -0.004947 0.009069 9.20036 9.55062 8.20646 0.008189 -0.010088 -0.002431 10.62672 9.83227 9.03109 0.010062 0.011890 0.013665 14.61351 11.40488 4.63543 0.005426 -0.005880 -0.032215 14.07095 11.55928 6.20685 -0.024899 0.008402 0.009288 19.45303 12.78355 8.57339 0.015070 0.009732 0.004816 20.60312 12.38417 7.29058 0.017257 0.004446 0.005159 18.68713 12.48589 4.78664 -0.011081 -0.013254 0.014060 16.69004 11.40831 8.59923 0.028808 0.006049 -0.003330 16.04777 10.84754 7.03832 -0.040652 -0.013526 0.019377 16.24945 12.59166 7.34014 -0.013478 0.016051 -0.001052 18.05240 16.50413 7.03433 0.002713 0.000237 0.002058 18.13769 15.60687 8.57007 0.009853 -0.000160 -0.013744 17.11362 15.01314 7.24955 0.006949 -0.003331 -0.003502 19.61676 15.01836 4.57595 0.004050 0.000213 0.002337 20.94140 16.01699 7.71083 0.001917 0.003064 0.001526 19.64327 8.32332 5.25609 0.000127 0.002306 0.036636 20.47596 8.01741 7.53056 0.004597 -0.007501 0.009661 16.09721 5.75983 6.14428 -0.006851 -0.007547 0.008763 17.10507 7.25435 4.45808 0.005142 -0.010574 0.016607 16.07729 8.29655 8.67519 0.010627 -0.016617 -0.019427 16.68508 5.91832 8.75319 0.016747 0.047129 -0.018676 18.44919 8.66401 10.10328 -0.084849 -0.261953 -0.078697 19.06886 7.10597 10.07946 -0.319595 0.189869 -0.097756 19.13369 5.36322 4.42284 0.064856 0.006784 -0.055498 18.68118 4.38419 5.70105 0.050644 -0.117216 0.076034 ----------------------------------------------------------------------------------- total drift: 0.027629 -0.042795 0.006932 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4977155403 eV energy without entropy= -383.5480278169 energy(sigma->0) = -383.51448630 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.673 1.507 0.017 2.196 6 0.671 1.503 0.017 2.192 7 0.667 0.959 0.333 1.958 8 0.672 0.958 0.318 1.949 9 0.678 0.962 0.267 1.907 10 0.679 0.985 0.239 1.902 11 0.679 0.981 0.234 1.894 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.949 14 0.673 0.965 0.274 1.913 15 0.679 0.981 0.236 1.896 16 0.680 0.981 0.239 1.900 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 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.233 0.014 3.211 27 0.965 2.234 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.236 0.014 3.211 30 0.965 2.234 0.014 3.212 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 0.165 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 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.159 0.004 0.000 0.163 70 0.159 0.004 0.000 0.163 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.91 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): 728.581 User time (sec): 654.229 System time (sec): 74.352 Elapsed time (sec): 730.560 Maximum memory used (kb): 1303760. Average memory used (kb): N/A Minor page faults: 474423 Major page faults: 0 Voluntary context switches: 13530