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 01:35:24 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 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.207677070 0.528239150 0.314025600 0.259635180 0.398085380 0.265206830 0.129439850 0.457016490 0.215284590 0.652524370 0.637596400 0.498641700 0.556052600 0.579915990 0.500089110 0.602586320 0.774696660 0.498520240 0.261599640 0.491253230 0.272260490 0.160996450 0.536714770 0.233006670 0.353097680 0.540476920 0.348347370 0.442172890 0.475899990 0.348881800 0.367442090 0.423340280 0.472690420 0.613074020 0.573776470 0.450756680 0.650174230 0.724238040 0.453787780 0.643325300 0.421149280 0.447155150 0.578447200 0.319694760 0.376733610 0.573291840 0.365614500 0.571624620 0.274173670 0.524287950 0.174414960 0.301631250 0.511512690 0.343116780 0.185517480 0.562543840 0.138751320 0.125671790 0.597858740 0.260014870 0.610648250 0.582059590 0.341064260 0.632787220 0.499050900 0.475029790 0.645946800 0.713455770 0.343285210 0.697768470 0.765610970 0.469460890 0.387821700 0.477551330 0.389935660 0.338302920 0.461123980 0.558113450 0.464037960 0.555642590 0.354920080 0.598011620 0.368948800 0.465315940 0.608529840 0.384389740 0.658649680 0.613441890 0.257031180 0.339384270 0.196077680 0.499620860 0.372494070 0.215538030 0.579069520 0.338176110 0.248685050 0.544476820 0.143634290 0.254486300 0.375068390 0.331017390 0.291351660 0.379028280 0.238459450 0.232869130 0.380970210 0.220516880 0.102928210 0.463226330 0.165226980 0.113901130 0.439278770 0.277477800 0.151849790 0.417208910 0.191677010 0.166994400 0.585647390 0.095591060 0.097273000 0.585505470 0.286035830 0.369462980 0.560436320 0.258488140 0.351941070 0.599294900 0.409340980 0.466262100 0.423622770 0.401585480 0.444352600 0.458604600 0.252218570 0.335967290 0.374186060 0.432424820 0.406907680 0.389078330 0.511974160 0.306688430 0.477632210 0.547168380 0.354292410 0.491552280 0.602092960 0.487081050 0.570615630 0.309302730 0.469879180 0.577880360 0.414779630 0.648390410 0.639126720 0.571722940 0.686588550 0.618852110 0.486183570 0.623043140 0.624382830 0.319242630 0.556114150 0.569999670 0.572198940 0.534130490 0.542861390 0.468227530 0.541537910 0.629817860 0.489019190 0.601809710 0.825117620 0.469102750 0.604620250 0.780223970 0.571469770 0.570508580 0.750549410 0.483326420 0.653886790 0.750884290 0.305314180 0.698114220 0.800653500 0.514070650 0.654867510 0.416085540 0.350383370 0.682527740 0.400769150 0.501944540 0.536663930 0.287758690 0.409587720 0.570265900 0.362591930 0.297158150 0.536118700 0.415005780 0.578017290 0.556144850 0.296160970 0.583473580 0.615111350 0.433007160 0.673619640 0.635576370 0.355300710 0.671835100 0.638056200 0.268109190 0.295148790 0.622984360 0.219263680 0.380608800 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) 0.20767707 0.52823915 0.31402560 0.25963518 0.39808538 0.26520683 0.12943985 0.45701649 0.21528459 0.65252437 0.63759640 0.49864170 0.55605260 0.57991599 0.50008911 0.60258632 0.77469666 0.49852024 0.26159964 0.49125323 0.27226049 0.16099645 0.53671477 0.23300667 0.35309768 0.54047692 0.34834737 0.44217289 0.47589999 0.34888180 0.36744209 0.42334028 0.47269042 0.61307402 0.57377647 0.45075668 0.65017423 0.72423804 0.45378778 0.64332530 0.42114928 0.44715515 0.57844720 0.31969476 0.37673361 0.57329184 0.36561450 0.57162462 0.27417367 0.52428795 0.17441496 0.30163125 0.51151269 0.34311678 0.18551748 0.56254384 0.13875132 0.12567179 0.59785874 0.26001487 0.61064825 0.58205959 0.34106426 0.63278722 0.49905090 0.47502979 0.64594680 0.71345577 0.34328521 0.69776847 0.76561097 0.46946089 0.38782170 0.47755133 0.38993566 0.33830292 0.46112398 0.55811345 0.46403796 0.55564259 0.35492008 0.59801162 0.36894880 0.46531594 0.60852984 0.38438974 0.65864968 0.61344189 0.25703118 0.33938427 0.19607768 0.49962086 0.37249407 0.21553803 0.57906952 0.33817611 0.24868505 0.54447682 0.14363429 0.25448630 0.37506839 0.33101739 0.29135166 0.37902828 0.23845945 0.23286913 0.38097021 0.22051688 0.10292821 0.46322633 0.16522698 0.11390113 0.43927877 0.27747780 0.15184979 0.41720891 0.19167701 0.16699440 0.58564739 0.09559106 0.09727300 0.58550547 0.28603583 0.36946298 0.56043632 0.25848814 0.35194107 0.59929490 0.40934098 0.46626210 0.42362277 0.40158548 0.44435260 0.45860460 0.25221857 0.33596729 0.37418606 0.43242482 0.40690768 0.38907833 0.51197416 0.30668843 0.47763221 0.54716838 0.35429241 0.49155228 0.60209296 0.48708105 0.57061563 0.30930273 0.46987918 0.57788036 0.41477963 0.64839041 0.63912672 0.57172294 0.68658855 0.61885211 0.48618357 0.62304314 0.62438283 0.31924263 0.55611415 0.56999967 0.57219894 0.53413049 0.54286139 0.46822753 0.54153791 0.62981786 0.48901919 0.60180971 0.82511762 0.46910275 0.60462025 0.78022397 0.57146977 0.57050858 0.75054941 0.48332642 0.65388679 0.75088429 0.30531418 0.69811422 0.80065350 0.51407065 0.65486751 0.41608554 0.35038337 0.68252774 0.40076915 0.50194454 0.53666393 0.28775869 0.40958772 0.57026590 0.36259193 0.29715815 0.53611870 0.41500578 0.57801729 0.55614485 0.29616097 0.58347358 0.61511135 0.43300716 0.67361964 0.63557637 0.35530071 0.67183510 0.63805620 0.26810919 0.29514879 0.62298436 0.21926368 0.38060880 position of ions in cartesian coordinates (Angst): 6.23031210 10.56478300 4.71038400 7.78905540 7.96170760 3.97810245 3.88319550 9.14032980 3.22926885 19.57573110 12.75192800 7.47962550 16.68157800 11.59831980 7.50133665 18.07758960 15.49393320 7.47780360 7.84798920 9.82506460 4.08390735 4.82989350 10.73429540 3.49510005 10.59293040 10.80953840 5.22521055 13.26518670 9.51799980 5.23322700 11.02326270 8.46680560 7.09035630 18.39222060 11.47552940 6.76135020 19.50522690 14.48476080 6.80681670 19.29975900 8.42298560 6.70732725 17.35341600 6.39389520 5.65100415 17.19875520 7.31229000 8.57436930 8.22521010 10.48575900 2.61622440 9.04893750 10.23025380 5.14675170 5.56552440 11.25087680 2.08126980 3.77015370 11.95717480 3.90022305 18.31944750 11.64119180 5.11596390 18.98361660 9.98101800 7.12544685 19.37840400 14.26911540 5.14927815 20.93305410 15.31221940 7.04191335 11.63465100 9.55102660 5.84903490 10.14908760 9.22247960 8.37170175 13.92113880 11.11285180 5.32380120 17.94034860 7.37897600 6.97973910 18.25589520 7.68779480 9.87974520 18.40325670 5.14062360 5.09076405 5.88233040 9.99241720 5.58741105 6.46614090 11.58139040 5.07264165 7.46055150 10.88953640 2.15451435 7.63458900 7.50136780 4.96526085 8.74054980 7.58056560 3.57689175 6.98607390 7.61940420 3.30775320 3.08784630 9.26452660 2.47840470 3.41703390 8.78557540 4.16216700 4.55549370 8.34417820 2.87515515 5.00983200 11.71294780 1.43386590 2.91819000 11.71010940 4.29053745 11.08388940 11.20872640 3.87732210 10.55823210 11.98589800 6.14011470 13.98786300 8.47245540 6.02378220 13.33057800 9.17209200 3.78327855 10.07901870 7.48372120 6.48637230 12.20723040 7.78156660 7.67961240 9.20065290 9.55264420 8.20752570 10.62877230 9.83104560 9.03139440 14.61243150 11.41231260 4.63954095 14.09637540 11.55760720 6.22169445 19.45171230 12.78253440 8.57584410 20.59765650 12.37704220 7.29275355 18.69129420 12.48765660 4.78863945 16.68342450 11.39999340 8.58298410 16.02391470 10.85722780 7.02341295 16.24613730 12.59635720 7.33528785 18.05429130 16.50235240 7.03654125 18.13860750 15.60447940 8.57204655 17.11525740 15.01098820 7.24989630 19.61660370 15.01768580 4.57971270 20.94342660 16.01307000 7.71105975 19.64602530 8.32171080 5.25575055 20.47583220 8.01538300 7.52916810 16.09991790 5.75517380 6.14381580 17.10797700 7.25183860 4.45737225 16.08356100 8.30011560 8.67025935 16.68434550 5.92321940 8.75210370 18.45334050 8.66014320 10.10429460 19.06729110 7.10601420 10.07752650 19.14168600 5.36218380 4.42723185 18.68953080 4.38527360 5.70913200 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2386 Maximum index for augmentation-charges 1421 (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) : 0.1448890E+04 (-0.4419562E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -19712.66846029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85508250 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00186780 eigenvalues EBANDS = -1102.69031153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.88955098 eV energy without entropy = 1448.88768318 energy(sigma->0) = 1448.88892838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224129E+04 (-0.1148320E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -19712.66846029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85508250 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03502512 eigenvalues EBANDS = -2326.85206508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.76095475 eV energy without entropy = 224.72592963 energy(sigma->0) = 224.74927971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872255E+03 (-0.5835900E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -19712.66846029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85508250 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02599829 eigenvalues EBANDS = -2914.06858715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.46459414 eV energy without entropy = -362.49059244 energy(sigma->0) = -362.47326024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7092843E+02 (-0.7069697E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -19712.66846029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85508250 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927770 eigenvalues EBANDS = -2985.01030103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.39302862 eV energy without entropy = -433.43230632 energy(sigma->0) = -433.40612118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590782E+01 (-0.1588070E+01) number of electron 183.9999996 magnetization augmentation part 8.2856435 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44211E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -19712.66846029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85508250 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03950599 eigenvalues EBANDS = -2986.60131165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98381095 eV energy without entropy = -435.02331693 energy(sigma->0) = -434.99697961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4593317E+02 (-0.1479444E+02) number of electron 184.0000000 magnetization augmentation part 6.3927860 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20141.27113265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15401300 PAW double counting = 10123.15531403 -9977.66379581 entropy T*S EENTRO = 0.05021653 eigenvalues EBANDS = -2532.25838458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05064356 eV energy without entropy = -389.10086009 energy(sigma->0) = -389.06738241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448186E+01 (-0.1359628E+01) number of electron 184.0000000 magnetization augmentation part 6.0997634 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 1.2884 1.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20284.32293419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36645295 PAW double counting = 15020.06679546 -14875.29790485 entropy T*S EENTRO = 0.02952021 eigenvalues EBANDS = -2393.22751314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60245765 eV energy without entropy = -385.63197786 energy(sigma->0) = -385.61229772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1475759E+01 (-0.1974826E+00) number of electron 183.9999999 magnetization augmentation part 6.1957857 magnetization Broyden mixing: rms(total) = 0.42951E+00 rms(broyden)= 0.42945E+00 rms(prec ) = 0.44869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 2.2758 1.0744 1.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20357.32538939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33689095 PAW double counting = 17238.36584037 -17093.80593791 entropy T*S EENTRO = 0.04802561 eigenvalues EBANDS = -2322.52925380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12669826 eV energy without entropy = -384.17472386 energy(sigma->0) = -384.14270679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5463884E+00 (-0.1027039E+00) number of electron 183.9999998 magnetization augmentation part 6.1677688 magnetization Broyden mixing: rms(total) = 0.11855E+00 rms(broyden)= 0.11838E+00 rms(prec ) = 0.13803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 2.3172 1.0524 1.0524 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20440.54850027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53993393 PAW double counting = 18927.67395592 -18783.42240199 entropy T*S EENTRO = 0.03274455 eigenvalues EBANDS = -2242.63916788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58030983 eV energy without entropy = -383.61305438 energy(sigma->0) = -383.59122468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5504391E-01 (-0.2861542E-01) number of electron 183.9999999 magnetization augmentation part 6.1569581 magnetization Broyden mixing: rms(total) = 0.11469E+00 rms(broyden)= 0.11451E+00 rms(prec ) = 0.13249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 2.2802 1.2051 0.9330 0.9330 0.4678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20457.84237216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02212321 PAW double counting = 19004.57677404 -18860.30089015 entropy T*S EENTRO = 0.04266856 eigenvalues EBANDS = -2225.80669532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52526592 eV energy without entropy = -383.56793448 energy(sigma->0) = -383.53948877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2809154E-01 (-0.2372913E-01) number of electron 183.9999998 magnetization augmentation part 6.1573849 magnetization Broyden mixing: rms(total) = 0.88843E-01 rms(broyden)= 0.88569E-01 rms(prec ) = 0.10571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 2.2503 1.3518 1.0748 1.0748 0.8889 0.3027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20465.02311242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11523592 PAW double counting = 18986.59683195 -18842.28690133 entropy T*S EENTRO = 0.05330886 eigenvalues EBANDS = -2218.73566326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49717438 eV energy without entropy = -383.55048324 energy(sigma->0) = -383.51494400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1898455E-01 (-0.1042987E-01) number of electron 183.9999999 magnetization augmentation part 6.1585588 magnetization Broyden mixing: rms(total) = 0.10880E+00 rms(broyden)= 0.10849E+00 rms(prec ) = 0.12318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 2.1717 1.6874 1.0600 1.0600 0.5912 0.5912 0.3260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20479.59949739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37269597 PAW double counting = 18988.14712875 -18843.78671634 entropy T*S EENTRO = 0.05651733 eigenvalues EBANDS = -2204.45144407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47818983 eV energy without entropy = -383.53470716 energy(sigma->0) = -383.49702894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1726166E-01 (-0.1218458E-01) number of electron 183.9999998 magnetization augmentation part 6.1543021 magnetization Broyden mixing: rms(total) = 0.53247E-01 rms(broyden)= 0.52819E-01 rms(prec ) = 0.66817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 2.3087 2.3087 1.1007 1.1007 0.7662 0.5959 0.5959 0.3101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20485.97661685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49462115 PAW double counting = 18982.78443656 -18838.40961102 entropy T*S EENTRO = 0.05203194 eigenvalues EBANDS = -2198.18891586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46092817 eV energy without entropy = -383.51296011 energy(sigma->0) = -383.47827215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1389561E-01 (-0.1640929E-02) number of electron 183.9999998 magnetization augmentation part 6.1516374 magnetization Broyden mixing: rms(total) = 0.40912E-01 rms(broyden)= 0.40795E-01 rms(prec ) = 0.50956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0750 2.3806 2.3806 1.1045 1.1045 0.7688 0.5579 0.5579 0.5109 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20506.07863220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82905246 PAW double counting = 18970.38399747 -18825.96166519 entropy T*S EENTRO = 0.04848621 eigenvalues EBANDS = -2178.45139723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44703256 eV energy without entropy = -383.49551877 energy(sigma->0) = -383.46319463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1291853E-02 (-0.1948944E-02) number of electron 183.9999999 magnetization augmentation part 6.1511219 magnetization Broyden mixing: rms(total) = 0.21769E-01 rms(broyden)= 0.21637E-01 rms(prec ) = 0.32094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 3.0055 2.5591 1.1364 1.1364 0.9678 0.9678 0.5063 0.5063 0.4255 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20510.64191624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89267550 PAW double counting = 18967.48169200 -18823.05261870 entropy T*S EENTRO = 0.05053967 eigenvalues EBANDS = -2173.95923884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44574071 eV energy without entropy = -383.49628037 energy(sigma->0) = -383.46258726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2099631E-02 (-0.7279178E-03) number of electron 183.9999998 magnetization augmentation part 6.1495352 magnetization Broyden mixing: rms(total) = 0.13714E-01 rms(broyden)= 0.13702E-01 rms(prec ) = 0.20726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 3.1983 2.5037 1.2171 1.2171 1.1184 0.9439 0.9439 0.4929 0.4929 0.3027 0.4199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20526.12451883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09784145 PAW double counting = 18944.32389305 -18799.87046002 entropy T*S EENTRO = 0.04956857 eigenvalues EBANDS = -2158.70729047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44784034 eV energy without entropy = -383.49740891 energy(sigma->0) = -383.46436319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1071443E-01 (-0.3998587E-03) number of electron 183.9999999 magnetization augmentation part 6.1490499 magnetization Broyden mixing: rms(total) = 0.24977E-01 rms(broyden)= 0.24925E-01 rms(prec ) = 0.28883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 4.2498 2.4660 1.9665 1.3401 1.0729 1.0729 0.9302 0.5150 0.5150 0.5360 0.5360 0.3028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20533.89192739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15983020 PAW double counting = 18934.69220181 -18790.23760989 entropy T*S EENTRO = 0.05023395 eigenvalues EBANDS = -2151.01440937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45855476 eV energy without entropy = -383.50878872 energy(sigma->0) = -383.47529942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1160215E-01 (-0.3775355E-03) number of electron 183.9999998 magnetization augmentation part 6.1488774 magnetization Broyden mixing: rms(total) = 0.82456E-02 rms(broyden)= 0.82026E-02 rms(prec ) = 0.10279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 5.2555 2.5524 2.4284 1.1262 1.1126 1.1126 0.9203 0.9203 0.6913 0.5056 0.5056 0.4741 0.3028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20544.60960067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22314231 PAW double counting = 18914.73649108 -18770.27443199 entropy T*S EENTRO = 0.04988445 eigenvalues EBANDS = -2140.37876799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47015691 eV energy without entropy = -383.52004137 energy(sigma->0) = -383.48678506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8138770E-02 (-0.2715301E-03) number of electron 183.9999998 magnetization augmentation part 6.1484514 magnetization Broyden mixing: rms(total) = 0.97931E-02 rms(broyden)= 0.97466E-02 rms(prec ) = 0.10841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 5.3199 2.5092 2.5092 1.1499 1.1499 0.9781 0.9781 1.0359 0.6732 0.5055 0.5055 0.3027 0.5039 0.4040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20548.43707449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24105024 PAW double counting = 18913.20054646 -18768.73951740 entropy T*S EENTRO = 0.05009923 eigenvalues EBANDS = -2136.57652563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47829568 eV energy without entropy = -383.52839491 energy(sigma->0) = -383.49499543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3229555E-02 (-0.3023883E-04) number of electron 183.9999998 magnetization augmentation part 6.1482709 magnetization Broyden mixing: rms(total) = 0.84470E-02 rms(broyden)= 0.84454E-02 rms(prec ) = 0.93787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 5.4102 2.6126 2.4655 1.1422 1.1459 1.1459 0.9977 0.9977 0.6974 0.6974 0.6159 0.5089 0.5089 0.4792 0.3027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20548.88006765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23933470 PAW double counting = 18917.19542411 -18772.73450486 entropy T*S EENTRO = 0.05001678 eigenvalues EBANDS = -2136.13485422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48152524 eV energy without entropy = -383.53154201 energy(sigma->0) = -383.49819750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4119055E-02 (-0.1385807E-04) number of electron 183.9999998 magnetization augmentation part 6.1481929 magnetization Broyden mixing: rms(total) = 0.76333E-02 rms(broyden)= 0.76329E-02 rms(prec ) = 0.85106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4510 6.4922 2.9559 2.1653 2.1653 1.1894 1.1894 0.9180 0.9180 0.9405 0.9405 0.9348 0.6210 0.5047 0.5047 0.3027 0.4740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20549.48019531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23386706 PAW double counting = 18921.25779989 -18776.79641162 entropy T*S EENTRO = 0.04998257 eigenvalues EBANDS = -2135.53381280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48564429 eV energy without entropy = -383.53562686 energy(sigma->0) = -383.50230515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8267631E-02 (-0.7336894E-04) number of electron 183.9999998 magnetization augmentation part 6.1484216 magnetization Broyden mixing: rms(total) = 0.35113E-02 rms(broyden)= 0.34686E-02 rms(prec ) = 0.39338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 6.9756 3.4580 2.3841 2.3841 1.2180 1.1182 1.1182 0.8837 0.8837 1.0190 0.8573 0.8573 0.6403 0.5045 0.5045 0.4730 0.3027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20550.88890857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22005899 PAW double counting = 18927.47318323 -18783.00924348 entropy T*S EENTRO = 0.04993380 eigenvalues EBANDS = -2134.12206180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49391192 eV energy without entropy = -383.54384573 energy(sigma->0) = -383.51055652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2822463E-02 (-0.1820452E-04) number of electron 183.9999998 magnetization augmentation part 6.1481453 magnetization Broyden mixing: rms(total) = 0.25929E-02 rms(broyden)= 0.25915E-02 rms(prec ) = 0.27777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 7.1894 3.5816 2.2836 2.2836 1.3186 1.3186 0.9950 0.9950 1.0422 1.0422 0.8600 0.8600 0.3027 0.5043 0.5043 0.4731 0.6246 0.6246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.28893339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21907643 PAW double counting = 18930.31994750 -18785.85657623 entropy T*S EENTRO = 0.04996798 eigenvalues EBANDS = -2133.72334258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49673439 eV energy without entropy = -383.54670236 energy(sigma->0) = -383.51339038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6983085E-03 (-0.4595113E-05) number of electron 183.9999998 magnetization augmentation part 6.1480151 magnetization Broyden mixing: rms(total) = 0.24093E-02 rms(broyden)= 0.24076E-02 rms(prec ) = 0.26564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 7.1953 3.5853 2.1944 2.1944 1.4250 1.4250 1.1702 1.1702 0.8842 0.8842 0.9154 0.9154 0.7801 0.7801 0.6553 0.5046 0.5046 0.4730 0.3027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.39916170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21824750 PAW double counting = 18929.49394058 -18785.03071817 entropy T*S EENTRO = 0.05004891 eigenvalues EBANDS = -2133.61291572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49743270 eV energy without entropy = -383.54748160 energy(sigma->0) = -383.51411566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8270541E-03 (-0.3841943E-05) number of electron 183.9999998 magnetization augmentation part 6.1481009 magnetization Broyden mixing: rms(total) = 0.11259E-02 rms(broyden)= 0.11234E-02 rms(prec ) = 0.12938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 7.7008 4.0383 2.3914 2.3914 1.6723 1.6723 1.3227 1.1027 1.1027 0.9233 0.9233 0.8246 0.8246 0.8155 0.3027 0.5046 0.5046 0.4728 0.6176 0.6176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.42173124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21555907 PAW double counting = 18927.39270211 -18782.92926305 entropy T*S EENTRO = 0.05002137 eigenvalues EBANDS = -2133.58867393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49825975 eV energy without entropy = -383.54828112 energy(sigma->0) = -383.51493354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7351412E-03 (-0.2997838E-05) number of electron 183.9999998 magnetization augmentation part 6.1480847 magnetization Broyden mixing: rms(total) = 0.89071E-03 rms(broyden)= 0.88755E-03 rms(prec ) = 0.10151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5658 7.9436 4.5108 2.5493 2.5493 1.3878 1.3878 1.4796 1.4796 0.9224 0.9224 1.0036 1.0036 1.0008 0.7850 0.7850 0.3027 0.5046 0.5046 0.4730 0.6928 0.6928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.50427076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21396035 PAW double counting = 18926.98116088 -18782.51766936 entropy T*S EENTRO = 0.04996358 eigenvalues EBANDS = -2133.50526550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49899489 eV energy without entropy = -383.54895847 energy(sigma->0) = -383.51564942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4527330E-03 (-0.1352629E-05) number of electron 183.9999998 magnetization augmentation part 6.1481104 magnetization Broyden mixing: rms(total) = 0.66130E-03 rms(broyden)= 0.66103E-03 rms(prec ) = 0.74215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6037 8.2110 5.0013 2.6125 2.6125 1.5659 1.5659 1.7145 1.4770 0.9213 0.9213 1.0617 1.0617 1.0209 0.3027 0.8304 0.8304 0.5046 0.5046 0.7098 0.6892 0.6892 0.4729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.53745261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21317865 PAW double counting = 18926.57907902 -18782.11557314 entropy T*S EENTRO = 0.04995686 eigenvalues EBANDS = -2133.47176232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49944762 eV energy without entropy = -383.54940448 energy(sigma->0) = -383.51609991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1913008E-03 (-0.9046921E-06) number of electron 183.9999998 magnetization augmentation part 6.1481330 magnetization Broyden mixing: rms(total) = 0.33312E-03 rms(broyden)= 0.33112E-03 rms(prec ) = 0.38398E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6157 8.2557 5.2717 2.6422 2.6422 1.7850 1.7850 1.4239 1.4239 1.4374 0.9222 0.9222 1.0440 1.0440 0.9250 0.9250 0.7897 0.7897 0.3027 0.5046 0.5046 0.6743 0.6743 0.4729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.56188298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21319645 PAW double counting = 18926.79943387 -18782.33602164 entropy T*S EENTRO = 0.04997693 eigenvalues EBANDS = -2133.44746746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49963892 eV energy without entropy = -383.54961585 energy(sigma->0) = -383.51629790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1229776E-03 (-0.3767033E-06) number of electron 183.9999998 magnetization augmentation part 6.1481019 magnetization Broyden mixing: rms(total) = 0.18907E-03 rms(broyden)= 0.18888E-03 rms(prec ) = 0.22778E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6670 8.6193 5.6344 3.3294 2.5057 2.2438 1.5810 1.5810 1.4017 1.4017 1.3054 0.9240 0.9240 1.0423 1.0423 0.3027 0.5046 0.5046 0.4729 0.8033 0.8033 0.8657 0.8657 0.6742 0.6742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.58751557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21375482 PAW double counting = 18927.01409579 -18782.55085024 entropy T*S EENTRO = 0.04997466 eigenvalues EBANDS = -2133.42234728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49976190 eV energy without entropy = -383.54973656 energy(sigma->0) = -383.51642012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7916737E-04 (-0.3341792E-06) number of electron 183.9999998 magnetization augmentation part 6.1480968 magnetization Broyden mixing: rms(total) = 0.13585E-03 rms(broyden)= 0.13537E-03 rms(prec ) = 0.15704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6751 8.5801 5.8734 3.3557 2.4363 2.4363 1.8579 1.8579 1.3512 1.3512 0.9225 0.9225 1.1150 1.1150 1.1004 1.0262 1.0262 0.3027 0.8022 0.8022 0.5046 0.5046 0.4729 0.8113 0.6745 0.6745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.60715135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21379272 PAW double counting = 18926.72227089 -18782.25904559 entropy T*S EENTRO = 0.04996970 eigenvalues EBANDS = -2133.40280334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49984107 eV energy without entropy = -383.54981077 energy(sigma->0) = -383.51649764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2540648E-04 (-0.1278454E-06) number of electron 183.9999998 magnetization augmentation part 6.1481053 magnetization Broyden mixing: rms(total) = 0.14550E-03 rms(broyden)= 0.14545E-03 rms(prec ) = 0.15830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7187 8.6208 6.3762 3.7822 2.5966 2.3520 2.3520 1.5187 1.5187 1.3603 1.3603 1.2500 1.2500 0.9224 0.9224 1.0522 1.0522 0.3027 0.5046 0.5046 0.4729 0.8089 0.8089 0.8222 0.8222 0.6757 0.6757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.61020371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21370389 PAW double counting = 18926.71525316 -18782.25199008 entropy T*S EENTRO = 0.04997539 eigenvalues EBANDS = -2133.39973104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49986648 eV energy without entropy = -383.54984186 energy(sigma->0) = -383.51652494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2628662E-04 (-0.1194304E-06) number of electron 183.9999998 magnetization augmentation part 6.1480982 magnetization Broyden mixing: rms(total) = 0.80670E-04 rms(broyden)= 0.80463E-04 rms(prec ) = 0.89593E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7171 8.6948 6.6222 4.1181 2.6209 2.4875 2.2685 1.6327 1.6327 1.2904 1.2904 0.9216 0.9216 1.1120 1.1120 1.0018 1.0018 1.0680 0.3027 0.5046 0.5046 0.4729 0.9740 0.8042 0.8042 0.8475 0.6745 0.6745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.62153595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21388648 PAW double counting = 18926.95220723 -18782.48895746 entropy T*S EENTRO = 0.04997708 eigenvalues EBANDS = -2133.38859605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49989276 eV energy without entropy = -383.54986984 energy(sigma->0) = -383.51655179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4772817E-05 (-0.4104408E-07) number of electron 183.9999998 magnetization augmentation part 6.1480982 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.54142031 -Hartree energ DENC = -20551.62300742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21384195 PAW double counting = 18926.93511915 -18782.47186583 entropy T*S EENTRO = 0.04997361 eigenvalues EBANDS = -2133.38708490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49989754 eV energy without entropy = -383.54987115 energy(sigma->0) = -383.51655541 -------------------------------------------------------------------------------------------------------- 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 -57.5856 2 -57.4216 3 -57.9694 4 -57.6531 5 -57.5693 6 -58.0282 7 -93.0669 8 -93.5241 9 -93.0500 10 -92.7858 11 -92.7729 12 -93.1827 13 -93.5808 14 -93.1349 15 -92.8240 16 -92.7912 17 -79.3668 18 -79.7110 19 -80.4346 20 -80.2459 21 -79.5159 22 -79.8137 23 -80.5034 24 -80.3011 25 -71.9776 26 -72.2231 27 -72.2466 28 -71.9390 29 -72.1551 30 -72.3277 31 -41.7036 32 -41.6086 33 -43.4113 34 -41.2198 35 -41.1740 36 -41.2803 37 -41.7669 38 -41.8011 39 -41.7355 40 -44.7569 41 -44.6889 42 -39.7553 43 -39.7379 44 -39.7021 45 -39.7712 46 -39.7217 47 -39.8013 48 -42.9176 49 -42.9345 50 -42.9105 51 -42.9676 52 -41.7722 53 -41.6857 54 -43.5466 55 -41.3903 56 -41.3303 57 -41.4745 58 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charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006 -3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5023.05967 3841.36222 5330.10665 626.29293 -454.49415 1361.79311 Hartree 7007.29223 5973.20952 7571.11896 527.06251 -382.07524 1314.23465 E(xc) -723.84203 -724.10611 -723.91194 0.27712 -0.29759 -0.07987 Local -14021.98948-11803.55601-14868.50313 -1145.45455 814.89122 -2677.87966 n-local -65.29930 -62.94944 -64.65035 -0.02767 -0.27957 -1.34431 augment 10.96261 10.20121 10.07469 -0.35977 1.46371 -0.05435 Kinetic 2746.16480 2742.10507 2721.90659 -7.54362 20.73788 3.43988 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8887447 -10.9707945 -11.0957747 0.2469405 -0.0537366 0.1094459 in kB -1.9384111 -1.9530176 -1.9752665 0.0439603 -0.0095662 0.0194835 external PRESSURE = -1.9555651 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.964E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 -.248E-04 -.468E-04 -.327E-05 0.552E+02 0.183E+03 0.276E+02 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-.179E-04 -.282E+02 -.579E+02 -.551E+02 0.295E+02 0.647E+02 0.567E+02 -.132E+01 -.686E+01 -.167E+01 0.328E-05 0.883E-05 -.117E-04 -.756E+02 0.571E+02 -.448E+02 0.812E+02 -.613E+02 0.463E+02 -.566E+01 0.413E+01 -.148E+01 0.762E-05 0.669E-06 -.277E-04 -.702E+02 0.116E+02 0.648E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.154E+01 0.478E+01 0.306E-04 0.376E-04 -.339E-05 -.350E+02 0.832E+02 -.331E+02 0.369E+02 -.886E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 0.761E-05 0.105E-04 0.343E-04 ----------------------------------------------------------------------------------------------- 0.395E+02 -.588E+02 -.319E+02 0.114E-12 -.256E-12 0.142E-13 -.395E+02 0.588E+02 0.319E+02 0.637E-03 -.146E-02 0.757E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23031 10.56478 4.71038 0.008225 -0.002144 -0.001612 7.78906 7.96171 3.97810 -0.000798 -0.009457 0.004902 3.88320 9.14033 3.22927 0.000390 0.000359 -0.001638 19.57573 12.75193 7.47963 0.011975 0.012269 -0.000353 16.68158 11.59832 7.50134 0.011263 0.004218 0.007834 18.07759 15.49393 7.47780 -0.002272 0.000116 -0.001921 7.84799 9.82506 4.08391 0.007013 -0.005227 -0.008077 4.82989 10.73430 3.49510 0.001420 -0.000306 0.006763 10.59293 10.80954 5.22521 -0.005702 -0.007789 -0.005598 13.26519 9.51800 5.23323 0.005414 -0.002948 0.004127 11.02326 8.46681 7.09036 -0.003493 -0.002828 0.006121 18.39222 11.47553 6.76135 0.006944 0.003891 0.005975 19.50523 14.48476 6.80682 -0.006607 0.000460 -0.006302 19.29976 8.42299 6.70733 0.017059 0.003825 0.008443 17.35342 6.39390 5.65100 -0.011226 0.032173 0.003961 17.19876 7.31229 8.57437 0.024528 -0.002383 0.063024 8.22521 10.48576 2.61622 0.001949 -0.010008 -0.011427 9.04894 10.23025 5.14675 -0.010643 -0.001443 -0.002889 5.56552 11.25088 2.08127 -0.002950 0.000649 -0.000772 3.77015 11.95717 3.90022 0.003012 0.000168 0.002648 18.31945 11.64119 5.11596 -0.009023 0.009162 0.015196 18.98362 9.98102 7.12545 0.007782 -0.000511 -0.004419 19.37840 14.26912 5.14928 0.011435 -0.000917 0.002316 20.93305 15.31222 7.04191 0.011078 0.007076 0.000858 11.63465 9.55103 5.84903 -0.009674 -0.004418 0.006447 10.14909 9.22248 8.37170 -0.005381 0.001531 -0.000539 13.92114 11.11285 5.32380 -0.006113 0.023922 -0.015500 17.94035 7.37898 6.97974 -0.005029 -0.010324 -0.039165 18.25590 7.68779 9.87975 0.006860 0.001542 -0.002657 18.40326 5.14062 5.09076 -0.006390 -0.000432 -0.006169 5.88233 9.99242 5.58741 -0.003027 0.001568 0.002371 6.46614 11.58139 5.07264 -0.000766 0.002640 -0.002723 7.46055 10.88954 2.15451 -0.001992 -0.000784 -0.001344 7.63459 7.50137 4.96526 -0.005579 -0.005905 0.008384 8.74055 7.58057 3.57689 -0.001533 0.000798 -0.000056 6.98607 7.61940 3.30775 -0.005090 0.002584 -0.002329 3.08785 9.26453 2.47840 -0.000738 0.001621 -0.001296 3.41703 8.78558 4.16217 -0.001616 0.004389 -0.003451 4.55549 8.34418 2.87516 -0.004724 -0.001967 -0.000830 5.00983 11.71295 1.43387 -0.001965 0.002886 -0.002130 2.91819 11.71011 4.29054 0.002200 -0.004098 0.000145 11.08389 11.20873 3.87732 0.007784 0.007669 -0.005886 10.55823 11.98590 6.14011 -0.000391 0.012183 0.013686 13.98786 8.47246 6.02378 -0.000185 -0.003446 -0.005019 13.33058 9.17209 3.78328 -0.008300 -0.018154 -0.026073 10.07902 7.48372 6.48637 0.000140 -0.000996 -0.003481 12.20723 7.78157 7.67961 0.000487 -0.000364 -0.002563 9.20065 9.55264 8.20753 -0.000951 -0.004988 -0.004800 10.62877 9.83105 9.03139 -0.000493 0.001352 -0.000309 14.61243 11.41231 4.63954 0.002897 -0.012906 -0.027738 14.09638 11.55761 6.22169 -0.037168 0.000107 0.003090 19.45171 12.78253 8.57584 0.001711 -0.000303 -0.002013 20.59766 12.37704 7.29275 0.012299 0.004785 -0.001344 18.69129 12.48766 4.78864 -0.004869 -0.007132 0.001303 16.68342 11.39999 8.58298 0.013127 0.008176 0.022272 16.02391 10.85723 7.02341 0.016493 -0.016950 0.014162 16.24614 12.59636 7.33529 0.006000 -0.004150 0.007692 18.05429 16.50235 7.03654 0.001910 0.001606 0.001133 18.13861 15.60448 8.57205 0.002415 0.002574 -0.003836 17.11526 15.01099 7.24990 0.002341 0.001240 0.001910 19.61660 15.01769 4.57971 0.001917 -0.001545 0.000501 20.94343 16.01307 7.71106 -0.000172 0.005559 0.003606 19.64603 8.32171 5.25575 -0.003483 0.001641 0.007041 20.47583 8.01538 7.52917 -0.001315 0.002112 -0.000839 16.09992 5.75517 6.14382 -0.002443 0.000652 0.002730 17.10798 7.25184 4.45737 0.000844 -0.002385 0.007107 16.08356 8.30012 8.67026 -0.008188 -0.003359 -0.000734 16.68435 5.92322 8.75210 0.001393 -0.001189 -0.004713 18.45334 8.66014 10.10429 -0.008131 -0.019059 -0.009024 19.06729 7.10601 10.07753 -0.023590 0.016340 -0.007473 19.14169 5.36218 4.42723 0.001528 0.001785 -0.009513 18.68953 4.38527 5.70913 0.000174 -0.014818 0.002807 ----------------------------------------------------------------------------------- total drift: 0.024646 -0.042283 0.014586 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4998975353 eV energy without entropy= -383.5498711466 energy(sigma->0) = -383.51655541 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.506 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.962 0.266 1.905 10 0.679 0.985 0.239 1.902 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.896 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 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 729.777 User time (sec): 651.625 System time (sec): 78.152 Elapsed time (sec): 730.628 Maximum memory used (kb): 1306184. Average memory used (kb): N/A Minor page faults: 387345 Major page faults: 0 Voluntary context switches: 13478