vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:19:53 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 1.73 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.75 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 0.466- 14 1.73 16 1.75 15 1.76 29 0.609 0.384 0.659- 70 1.02 69 1.02 16 1.73 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.207666910 0.528242390 0.314028330 0.259634100 0.398096340 0.265195720 0.129437740 0.457016260 0.215284500 0.652516570 0.637574210 0.498645560 0.556046390 0.579912420 0.500085420 0.602590860 0.774695080 0.498525430 0.261596110 0.491260080 0.272280410 0.160996590 0.536716750 0.232989160 0.353112750 0.540498780 0.348364190 0.442159930 0.475907500 0.348857320 0.367442390 0.423349170 0.472677470 0.613065860 0.573787980 0.450749210 0.650186660 0.724245890 0.453804090 0.643296740 0.421134050 0.447104040 0.578461070 0.319598970 0.376679390 0.573230760 0.365589650 0.571346620 0.274170620 0.524296230 0.174428950 0.301626190 0.511507760 0.343108720 0.185517350 0.562543100 0.138752510 0.125670720 0.597858820 0.260008680 0.610656650 0.582053580 0.341038430 0.632787540 0.499039560 0.475049630 0.645939640 0.713451190 0.343282730 0.697757620 0.765610580 0.469473230 0.387832250 0.477555750 0.389920360 0.338299690 0.461114150 0.558100880 0.464043580 0.555620920 0.354946530 0.598023910 0.369003380 0.465519770 0.608598090 0.384408210 0.658768600 0.613427980 0.257072070 0.339390820 0.196079930 0.499620590 0.372485030 0.215537960 0.579065570 0.338176450 0.248684750 0.544478720 0.143631960 0.254489120 0.375074980 0.331000780 0.291350730 0.379026460 0.238458920 0.232872220 0.380967550 0.220520160 0.102927540 0.463225550 0.165226460 0.113900510 0.439274050 0.277481690 0.151851960 0.417211190 0.191676150 0.166994860 0.585643820 0.095594010 0.097267990 0.585509120 0.286035980 0.369454920 0.560427270 0.258498730 0.351939790 0.599274860 0.409311090 0.466262520 0.423624230 0.401593280 0.444357230 0.458625220 0.252266110 0.335965190 0.374185660 0.432427880 0.406907340 0.389076840 0.511977090 0.306690370 0.477637080 0.547174930 0.354293960 0.491558080 0.602099950 0.487073360 0.570627590 0.309354470 0.469902450 0.577875620 0.414747250 0.648391120 0.639127910 0.571726950 0.686580610 0.618849500 0.486187810 0.623046510 0.624386090 0.319245390 0.556106040 0.569991930 0.572169350 0.534123420 0.542880800 0.468213730 0.541536430 0.629817310 0.489011330 0.601809270 0.825117400 0.469101390 0.604619770 0.780221130 0.571478790 0.570506560 0.750547720 0.483325220 0.653887680 0.750889950 0.305310820 0.698115230 0.800637380 0.514054540 0.654873750 0.416086340 0.350384370 0.682536520 0.400763930 0.501963370 0.536666900 0.287760150 0.409584480 0.570264760 0.362599310 0.297138280 0.536134810 0.415001640 0.578024720 0.556149880 0.296169230 0.583488400 0.615111890 0.433014240 0.673628570 0.635572750 0.355298590 0.671839840 0.638056310 0.268104410 0.295166730 0.622989650 0.219267090 0.380618940 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) 0.20766691 0.52824239 0.31402833 0.25963410 0.39809634 0.26519572 0.12943774 0.45701626 0.21528450 0.65251657 0.63757421 0.49864556 0.55604639 0.57991242 0.50008542 0.60259086 0.77469508 0.49852543 0.26159611 0.49126008 0.27228041 0.16099659 0.53671675 0.23298916 0.35311275 0.54049878 0.34836419 0.44215993 0.47590750 0.34885732 0.36744239 0.42334917 0.47267747 0.61306586 0.57378798 0.45074921 0.65018666 0.72424589 0.45380409 0.64329674 0.42113405 0.44710404 0.57846107 0.31959897 0.37667939 0.57323076 0.36558965 0.57134662 0.27417062 0.52429623 0.17442895 0.30162619 0.51150776 0.34310872 0.18551735 0.56254310 0.13875251 0.12567072 0.59785882 0.26000868 0.61065665 0.58205358 0.34103843 0.63278754 0.49903956 0.47504963 0.64593964 0.71345119 0.34328273 0.69775762 0.76561058 0.46947323 0.38783225 0.47755575 0.38992036 0.33829969 0.46111415 0.55810088 0.46404358 0.55562092 0.35494653 0.59802391 0.36900338 0.46551977 0.60859809 0.38440821 0.65876860 0.61342798 0.25707207 0.33939082 0.19607993 0.49962059 0.37248503 0.21553796 0.57906557 0.33817645 0.24868475 0.54447872 0.14363196 0.25448912 0.37507498 0.33100078 0.29135073 0.37902646 0.23845892 0.23287222 0.38096755 0.22052016 0.10292754 0.46322555 0.16522646 0.11390051 0.43927405 0.27748169 0.15185196 0.41721119 0.19167615 0.16699486 0.58564382 0.09559401 0.09726799 0.58550912 0.28603598 0.36945492 0.56042727 0.25849873 0.35193979 0.59927486 0.40931109 0.46626252 0.42362423 0.40159328 0.44435723 0.45862522 0.25226611 0.33596519 0.37418566 0.43242788 0.40690734 0.38907684 0.51197709 0.30669037 0.47763708 0.54717493 0.35429396 0.49155808 0.60209995 0.48707336 0.57062759 0.30935447 0.46990245 0.57787562 0.41474725 0.64839112 0.63912791 0.57172695 0.68658061 0.61884950 0.48618781 0.62304651 0.62438609 0.31924539 0.55610604 0.56999193 0.57216935 0.53412342 0.54288080 0.46821373 0.54153643 0.62981731 0.48901133 0.60180927 0.82511740 0.46910139 0.60461977 0.78022113 0.57147879 0.57050656 0.75054772 0.48332522 0.65388768 0.75088995 0.30531082 0.69811523 0.80063738 0.51405454 0.65487375 0.41608634 0.35038437 0.68253652 0.40076393 0.50196337 0.53666690 0.28776015 0.40958448 0.57026476 0.36259931 0.29713828 0.53613481 0.41500164 0.57802472 0.55614988 0.29616923 0.58348840 0.61511189 0.43301424 0.67362857 0.63557275 0.35529859 0.67183984 0.63805631 0.26810441 0.29516673 0.62298965 0.21926709 0.38061894 position of ions in cartesian coordinates (Angst): 6.23000730 10.56484780 4.71042495 7.78902300 7.96192680 3.97793580 3.88313220 9.14032520 3.22926750 19.57549710 12.75148420 7.47968340 16.68139170 11.59824840 7.50128130 18.07772580 15.49390160 7.47788145 7.84788330 9.82520160 4.08420615 4.82989770 10.73433500 3.49483740 10.59338250 10.80997560 5.22546285 13.26479790 9.51815000 5.23285980 11.02327170 8.46698340 7.09016205 18.39197580 11.47575960 6.76123815 19.50559980 14.48491780 6.80706135 19.29890220 8.42268100 6.70656060 17.35383210 6.39197940 5.65019085 17.19692280 7.31179300 8.57019930 8.22511860 10.48592460 2.61643425 9.04878570 10.23015520 5.14663080 5.56552050 11.25086200 2.08128765 3.77012160 11.95717640 3.90013020 18.31969950 11.64107160 5.11557645 18.98362620 9.98079120 7.12574445 19.37818920 14.26902380 5.14924095 20.93272860 15.31221160 7.04209845 11.63496750 9.55111500 5.84880540 10.14899070 9.22228300 8.37151320 13.92130740 11.11241840 5.32419795 17.94071730 7.38006760 6.98279655 18.25794270 7.68816420 9.88152900 18.40283940 5.14144140 5.09086230 5.88239790 9.99241180 5.58727545 6.46613880 11.58131140 5.07264675 7.46054250 10.88957440 2.15447940 7.63467360 7.50149960 4.96501170 8.74052190 7.58052920 3.57688380 6.98616660 7.61935100 3.30780240 3.08782620 9.26451100 2.47839690 3.41701530 8.78548100 4.16222535 4.55555880 8.34422380 2.87514225 5.00984580 11.71287640 1.43391015 2.91803970 11.71018240 4.29053970 11.08364760 11.20854540 3.87748095 10.55819370 11.98549720 6.13966635 13.98787560 8.47248460 6.02389920 13.33071690 9.17250440 3.78399165 10.07895570 7.48371320 6.48641820 12.20722020 7.78153680 7.67965635 9.20071110 9.55274160 8.20762395 10.62881880 9.83116160 9.03149925 14.61220080 11.41255180 4.64031705 14.09707350 11.55751240 6.22120875 19.45173360 12.78255820 8.57590425 20.59741830 12.37699000 7.29281715 18.69139530 12.48772180 4.78868085 16.68318120 11.39983860 8.58254025 16.02370260 10.85761600 7.02320595 16.24609290 12.59634620 7.33516995 18.05427810 16.50234800 7.03652085 18.13859310 15.60442260 8.57218185 17.11519680 15.01095440 7.24987830 19.61663040 15.01779900 4.57966230 20.94345690 16.01274760 7.71081810 19.64621250 8.32172680 5.25576555 20.47609560 8.01527860 7.52945055 16.10000700 5.75520300 6.14376720 17.10794280 7.25198620 4.45707420 16.08404430 8.30003280 8.67037080 16.68449640 5.92338460 8.75232600 18.45335670 8.66028480 10.10442855 19.06718250 7.10597180 10.07759760 19.14168930 5.36208820 4.42750095 18.68968950 4.38534180 5.70928410 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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) : 0.1448948E+04 (-0.4419597E+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 = 14194.82735823 -Hartree energ DENC = -19712.87354472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85915021 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00232661 eigenvalues EBANDS = -1102.71765884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.94758368 eV energy without entropy = 1448.94525706 energy(sigma->0) = 1448.94680814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224191E+04 (-0.1148352E+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 = 14194.82735823 -Hartree energ DENC = -19712.87354472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85915021 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03717495 eigenvalues EBANDS = -2326.94398553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.75610532 eV energy without entropy = 224.71893037 energy(sigma->0) = 224.74371367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872480E+03 (-0.5836585E+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 = 14194.82735823 -Hartree energ DENC = -19712.87354472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85915021 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02702880 eigenvalues EBANDS = -2914.18182241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.49187772 eV energy without entropy = -362.51890651 energy(sigma->0) = -362.50088732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7091023E+02 (-0.7068068E+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 = 14194.82735823 -Hartree energ DENC = -19712.87354472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85915021 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938290 eigenvalues EBANDS = -2985.10440210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.40210330 eV energy without entropy = -433.44148620 energy(sigma->0) = -433.41523093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590377E+01 (-0.1587661E+01) number of electron 183.9999998 magnetization augmentation part 8.2862176 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42588E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -19712.87354472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85915021 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03961084 eigenvalues EBANDS = -2986.69500668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.99247994 eV energy without entropy = -435.03209078 energy(sigma->0) = -435.00568355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4593577E+02 (-0.1479634E+02) number of electron 184.0000002 magnetization augmentation part 6.3917822 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20141.51413290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.16114974 PAW double counting = 10122.75456320 -9977.26329622 entropy T*S EENTRO = 0.05154579 eigenvalues EBANDS = -2532.31560774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05671432 eV energy without entropy = -389.10826010 energy(sigma->0) = -389.07389625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3461042E+01 (-0.1322554E+01) number of electron 184.0000001 magnetization augmentation part 6.1015066 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20284.30357692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36176312 PAW double counting = 15015.89298916 -14871.12336579 entropy T*S EENTRO = 0.03686872 eigenvalues EBANDS = -2393.52941426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59567213 eV energy without entropy = -385.63254086 energy(sigma->0) = -385.60796171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1470953E+01 (-0.1862920E+00) number of electron 184.0000001 magnetization augmentation part 6.1935631 magnetization Broyden mixing: rms(total) = 0.43373E+00 rms(broyden)= 0.43365E+00 rms(prec ) = 0.45407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 2.2253 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20357.56593243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36377251 PAW double counting = 17243.87793198 -17099.32120494 entropy T*S EENTRO = 0.05297517 eigenvalues EBANDS = -2322.60132545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12471933 eV energy without entropy = -384.17769450 energy(sigma->0) = -384.14237772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5327979E+00 (-0.9447199E-01) number of electron 184.0000000 magnetization augmentation part 6.1725012 magnetization Broyden mixing: rms(total) = 0.11479E+00 rms(broyden)= 0.11465E+00 rms(prec ) = 0.13407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 2.3217 1.0596 1.0596 0.8308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20438.11471637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.35564934 PAW double counting = 18853.73046371 -18709.46268313 entropy T*S EENTRO = 0.02511112 eigenvalues EBANDS = -2245.19480995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59192147 eV energy without entropy = -383.61703258 energy(sigma->0) = -383.60029184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7071600E-01 (-0.1727050E-01) number of electron 184.0000001 magnetization augmentation part 6.1582624 magnetization Broyden mixing: rms(total) = 0.88712E-01 rms(broyden)= 0.88634E-01 rms(prec ) = 0.10506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2267 2.2916 1.1937 0.9025 0.8729 0.8729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20459.96835518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06088477 PAW double counting = 19008.75912707 -18864.48416531 entropy T*S EENTRO = 0.02993667 eigenvalues EBANDS = -2223.98769732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52120547 eV energy without entropy = -383.55114213 energy(sigma->0) = -383.53118436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2242212E-01 (-0.1439098E-01) number of electron 184.0000000 magnetization augmentation part 6.1552353 magnetization Broyden mixing: rms(total) = 0.80775E-01 rms(broyden)= 0.80625E-01 rms(prec ) = 0.96985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 2.2140 1.5121 1.1064 1.1064 0.8771 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20470.25696073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22331625 PAW double counting = 18995.94081130 -18851.62091402 entropy T*S EENTRO = 0.03927645 eigenvalues EBANDS = -2213.89337641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49878334 eV energy without entropy = -383.53805979 energy(sigma->0) = -383.51187549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3321331E-01 (-0.7544386E-02) number of electron 184.0000000 magnetization augmentation part 6.1573873 magnetization Broyden mixing: rms(total) = 0.53302E-01 rms(broyden)= 0.53159E-01 rms(prec ) = 0.66528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2056 2.1720 2.1720 1.0893 1.0893 0.7722 0.7722 0.3721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20484.54865173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45093358 PAW double counting = 18978.60750445 -18834.23344762 entropy T*S EENTRO = 0.04542524 eigenvalues EBANDS = -2199.85639778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46557003 eV energy without entropy = -383.51099527 energy(sigma->0) = -383.48071178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1423855E-01 (-0.2119288E-02) number of electron 184.0000000 magnetization augmentation part 6.1552428 magnetization Broyden mixing: rms(total) = 0.33524E-01 rms(broyden)= 0.33435E-01 rms(prec ) = 0.47202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 2.4042 2.4042 1.1128 1.1128 0.8919 0.6843 0.6843 0.3878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20498.77080677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69914036 PAW double counting = 18970.09499502 -18825.68790483 entropy T*S EENTRO = 0.05061669 eigenvalues EBANDS = -2185.90643577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45133148 eV energy without entropy = -383.50194816 energy(sigma->0) = -383.46820371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2244887E-02 (-0.2762061E-02) number of electron 184.0000000 magnetization augmentation part 6.1513002 magnetization Broyden mixing: rms(total) = 0.72203E-01 rms(broyden)= 0.72040E-01 rms(prec ) = 0.82149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1838 2.4617 2.4617 1.1463 1.1463 0.9427 0.9427 0.8866 0.3853 0.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20510.03368682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88627580 PAW double counting = 18965.62786955 -18821.20280051 entropy T*S EENTRO = 0.05253116 eigenvalues EBANDS = -2174.84833959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44908659 eV energy without entropy = -383.50161775 energy(sigma->0) = -383.46659698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.3035315E-02 (-0.7077103E-02) number of electron 184.0000000 magnetization augmentation part 6.1509560 magnetization Broyden mixing: rms(total) = 0.33852E-01 rms(broyden)= 0.33602E-01 rms(prec ) = 0.40514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1579 2.5745 2.5745 1.1465 1.1465 1.0575 1.0575 0.6821 0.6821 0.3965 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20517.76636377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97665060 PAW double counting = 18950.33660885 -18805.90145348 entropy T*S EENTRO = 0.04937781 eigenvalues EBANDS = -2167.20993512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44605128 eV energy without entropy = -383.49542909 energy(sigma->0) = -383.46251055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3694257E-02 (-0.1096983E-02) number of electron 184.0000000 magnetization augmentation part 6.1495539 magnetization Broyden mixing: rms(total) = 0.35118E-01 rms(broyden)= 0.35030E-01 rms(prec ) = 0.42552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 2.8272 2.6923 1.1715 1.1715 1.0161 1.0161 0.8628 0.6158 0.6158 0.3975 0.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20523.49379174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05143407 PAW double counting = 18945.49970773 -18801.05755731 entropy T*S EENTRO = 0.05198814 eigenvalues EBANDS = -2161.57059025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44974553 eV energy without entropy = -383.50173367 energy(sigma->0) = -383.46707491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4126977E-02 (-0.8111375E-03) number of electron 184.0000000 magnetization augmentation part 6.1491704 magnetization Broyden mixing: rms(total) = 0.23813E-01 rms(broyden)= 0.23675E-01 rms(prec ) = 0.28566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 3.3275 2.4925 1.3421 1.3421 1.1018 1.1018 1.1263 0.7854 0.7854 0.4019 0.3313 0.3030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20531.22675366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12859686 PAW double counting = 18933.46785528 -18789.01494850 entropy T*S EENTRO = 0.04855106 eigenvalues EBANDS = -2153.92623736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45387251 eV energy without entropy = -383.50242357 energy(sigma->0) = -383.47005620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8307351E-02 (-0.4669197E-03) number of electron 184.0000000 magnetization augmentation part 6.1491850 magnetization Broyden mixing: rms(total) = 0.25511E-01 rms(broyden)= 0.25449E-01 rms(prec ) = 0.29312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2180 3.9056 2.4607 1.2471 1.2471 1.1921 1.1526 1.1526 0.8668 0.8668 0.6931 0.4086 0.3499 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20537.66793257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18419851 PAW double counting = 18927.43877913 -18782.98088342 entropy T*S EENTRO = 0.04988074 eigenvalues EBANDS = -2147.55528607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46217986 eV energy without entropy = -383.51206060 energy(sigma->0) = -383.47880677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6684390E-02 (-0.3813706E-03) number of electron 184.0000000 magnetization augmentation part 6.1491222 magnetization Broyden mixing: rms(total) = 0.10252E-01 rms(broyden)= 0.10207E-01 rms(prec ) = 0.12550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2482 4.1412 2.4826 1.2106 1.2106 1.4343 1.4343 0.9542 0.9542 0.9502 0.9502 0.7111 0.4081 0.3397 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20543.16171647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21915653 PAW double counting = 18919.58267076 -18775.12069922 entropy T*S EENTRO = 0.04918754 eigenvalues EBANDS = -2142.10652722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46886425 eV energy without entropy = -383.51805180 energy(sigma->0) = -383.48526010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7851271E-02 (-0.1980892E-03) number of electron 184.0000000 magnetization augmentation part 6.1489063 magnetization Broyden mixing: rms(total) = 0.10865E-01 rms(broyden)= 0.10826E-01 rms(prec ) = 0.12326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 5.0405 2.4306 2.4306 1.2702 1.2702 0.9972 0.9972 1.1166 1.1166 0.9948 0.6982 0.6982 0.4071 0.3411 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20546.16001513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22856154 PAW double counting = 18919.26580292 -18774.80428127 entropy T*S EENTRO = 0.04951262 eigenvalues EBANDS = -2139.12536002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47671552 eV energy without entropy = -383.52622814 energy(sigma->0) = -383.49321973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8259334E-02 (-0.6077908E-04) number of electron 184.0000000 magnetization augmentation part 6.1483659 magnetization Broyden mixing: rms(total) = 0.45193E-02 rms(broyden)= 0.45071E-02 rms(prec ) = 0.53343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 6.2605 2.8368 2.4528 1.3475 1.3475 0.9625 0.9625 1.1189 0.9922 0.9922 0.8093 0.8093 0.7067 0.4076 0.3412 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20549.46597587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23834392 PAW double counting = 18922.47348357 -18778.01201880 entropy T*S EENTRO = 0.04960462 eigenvalues EBANDS = -2135.83747613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48497486 eV energy without entropy = -383.53457947 energy(sigma->0) = -383.50150973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3588424E-02 (-0.2551260E-04) number of electron 184.0000000 magnetization augmentation part 6.1484469 magnetization Broyden mixing: rms(total) = 0.29155E-02 rms(broyden)= 0.29125E-02 rms(prec ) = 0.34955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 6.4423 2.9841 2.4113 1.3944 1.3944 1.0245 1.0245 1.1729 1.0608 1.0608 0.8464 0.8464 0.6991 0.6991 0.4074 0.3410 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20550.80416155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23804956 PAW double counting = 18921.79728231 -18777.33491558 entropy T*S EENTRO = 0.04963185 eigenvalues EBANDS = -2134.50351369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48856328 eV energy without entropy = -383.53819513 energy(sigma->0) = -383.50510723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3716285E-02 (-0.1770096E-04) number of electron 184.0000000 magnetization augmentation part 6.1486228 magnetization Broyden mixing: rms(total) = 0.36278E-02 rms(broyden)= 0.36247E-02 rms(prec ) = 0.41636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 7.0519 3.2956 2.2903 2.2903 1.3806 1.2055 1.2055 0.9813 0.9813 1.1709 0.8892 0.8892 0.7992 0.7612 0.7612 0.4075 0.3411 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.16102046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23089114 PAW double counting = 18923.60949970 -18779.14711289 entropy T*S EENTRO = 0.04980423 eigenvalues EBANDS = -2134.14340510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49227957 eV energy without entropy = -383.54208379 energy(sigma->0) = -383.50888097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3237751E-02 (-0.2254247E-04) number of electron 184.0000000 magnetization augmentation part 6.1486076 magnetization Broyden mixing: rms(total) = 0.15830E-02 rms(broyden)= 0.15746E-02 rms(prec ) = 0.17718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5487 7.6011 3.7331 2.4632 2.4632 1.3991 1.3991 1.0331 1.0331 1.1250 1.1250 0.9000 0.9000 0.7801 0.7801 0.8623 0.7857 0.4075 0.3411 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.65250303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22607415 PAW double counting = 18925.60901859 -18781.14622288 entropy T*S EENTRO = 0.04965158 eigenvalues EBANDS = -2133.65059955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49551732 eV energy without entropy = -383.54516889 energy(sigma->0) = -383.51206784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9878022E-03 (-0.3783510E-05) number of electron 184.0000000 magnetization augmentation part 6.1485844 magnetization Broyden mixing: rms(total) = 0.10425E-02 rms(broyden)= 0.10405E-02 rms(prec ) = 0.11805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5596 7.7885 3.9944 2.4811 2.4811 1.5323 1.3329 1.1554 1.1554 0.9434 0.9434 1.0585 1.0585 0.9582 0.8926 0.8926 0.7409 0.7409 0.4075 0.3411 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.75929029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22388539 PAW double counting = 18925.63007469 -18781.16725830 entropy T*S EENTRO = 0.04962282 eigenvalues EBANDS = -2133.54260325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49650512 eV energy without entropy = -383.54612794 energy(sigma->0) = -383.51304606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4899069E-03 (-0.1986843E-05) number of electron 184.0000000 magnetization augmentation part 6.1484912 magnetization Broyden mixing: rms(total) = 0.97707E-03 rms(broyden)= 0.97570E-03 rms(prec ) = 0.10957E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5664 7.8669 4.3924 2.5488 2.5488 1.2914 1.2914 1.2602 1.2602 1.1152 1.0754 1.0754 0.9878 0.9878 0.9226 0.9226 0.7753 0.7753 0.7555 0.4075 0.3411 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.82235763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22377742 PAW double counting = 18925.61220333 -18781.14954284 entropy T*S EENTRO = 0.04958531 eigenvalues EBANDS = -2133.47972444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49699503 eV energy without entropy = -383.54658033 energy(sigma->0) = -383.51352346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3235929E-03 (-0.8760590E-06) number of electron 184.0000000 magnetization augmentation part 6.1484637 magnetization Broyden mixing: rms(total) = 0.43866E-03 rms(broyden)= 0.43765E-03 rms(prec ) = 0.52212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6265 8.2277 4.8687 2.4980 2.4980 1.9438 1.9438 1.1910 1.1910 0.9789 0.9789 1.1090 1.1090 1.1375 0.9281 0.9281 0.9015 0.7670 0.7670 0.7739 0.4075 0.2929 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.83589338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22321075 PAW double counting = 18925.68987414 -18781.22728948 entropy T*S EENTRO = 0.04960061 eigenvalues EBANDS = -2133.46588507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49731862 eV energy without entropy = -383.54691923 energy(sigma->0) = -383.51385216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2727258E-03 (-0.1234596E-05) number of electron 184.0000000 magnetization augmentation part 6.1484703 magnetization Broyden mixing: rms(total) = 0.59080E-03 rms(broyden)= 0.58842E-03 rms(prec ) = 0.64877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6221 8.2831 5.2201 2.5144 2.5144 2.0108 2.0108 1.2075 1.2075 1.0362 1.0362 1.0685 1.0685 0.9111 0.9111 1.0482 0.9350 0.9350 0.7961 0.7766 0.7766 0.4075 0.2929 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.86382475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22303385 PAW double counting = 18925.52976510 -18781.06723038 entropy T*S EENTRO = 0.04963119 eigenvalues EBANDS = -2133.43803017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49759134 eV energy without entropy = -383.54722253 energy(sigma->0) = -383.51413507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7671560E-04 (-0.2508783E-06) number of electron 184.0000000 magnetization augmentation part 6.1484649 magnetization Broyden mixing: rms(total) = 0.39145E-03 rms(broyden)= 0.39098E-03 rms(prec ) = 0.44326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6492 8.4335 5.3087 2.6986 2.6986 2.0232 2.0232 1.4859 1.4859 1.0940 1.0940 1.1355 1.1355 1.0899 0.9477 0.9477 0.9356 0.9356 0.7788 0.7788 0.7540 0.7540 0.4075 0.3411 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.87044041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22296229 PAW double counting = 18925.48887879 -18781.02636457 entropy T*S EENTRO = 0.04960366 eigenvalues EBANDS = -2133.43137164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49766806 eV energy without entropy = -383.54727172 energy(sigma->0) = -383.51420261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7291745E-04 (-0.3633624E-06) number of electron 184.0000000 magnetization augmentation part 6.1484542 magnetization Broyden mixing: rms(total) = 0.38453E-03 rms(broyden)= 0.38343E-03 rms(prec ) = 0.42131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 8.4911 5.5980 2.6929 2.6929 2.2629 2.2629 1.2067 1.2067 1.3832 1.3832 0.9792 0.9792 1.1041 1.1041 0.9249 0.9249 0.9446 0.9446 0.7992 0.7992 0.8008 0.8008 0.4075 0.2929 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.88109821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22287983 PAW double counting = 18925.34379904 -18780.88127073 entropy T*S EENTRO = 0.04959153 eigenvalues EBANDS = -2133.42070626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49774098 eV energy without entropy = -383.54733251 energy(sigma->0) = -383.51427149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3319912E-04 (-0.1235807E-06) number of electron 184.0000000 magnetization augmentation part 6.1484575 magnetization Broyden mixing: rms(total) = 0.15744E-03 rms(broyden)= 0.15568E-03 rms(prec ) = 0.17887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6590 8.5992 5.6144 2.7805 2.7805 2.2989 2.2989 1.6795 1.2709 1.2709 1.3944 1.0668 1.0668 0.9422 0.9422 0.9910 0.9910 0.9894 0.9894 0.8944 0.8944 0.7764 0.7764 0.7836 0.4075 0.2929 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.88663156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22286309 PAW double counting = 18925.33573976 -18780.87322469 entropy T*S EENTRO = 0.04962078 eigenvalues EBANDS = -2133.41520538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49777418 eV energy without entropy = -383.54739496 energy(sigma->0) = -383.51431444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1949251E-04 (-0.1435065E-06) number of electron 184.0000000 magnetization augmentation part 6.1484850 magnetization Broyden mixing: rms(total) = 0.15696E-03 rms(broyden)= 0.15684E-03 rms(prec ) = 0.17075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6655 8.6794 5.9860 3.3283 2.6047 2.2810 2.2810 1.4678 1.4678 1.4896 1.0596 1.0596 1.0578 1.0578 1.1549 1.1549 0.9331 0.9331 0.9203 0.9203 0.9631 0.7813 0.7813 0.7824 0.7824 0.4075 0.2929 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.89247717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22284121 PAW double counting = 18925.27457414 -18780.81204168 entropy T*S EENTRO = 0.04961623 eigenvalues EBANDS = -2133.40937022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49779367 eV energy without entropy = -383.54740990 energy(sigma->0) = -383.51433241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1071856E-04 (-0.4304511E-07) number of electron 184.0000000 magnetization augmentation part 6.1484791 magnetization Broyden mixing: rms(total) = 0.11720E-03 rms(broyden)= 0.11698E-03 rms(prec ) = 0.12916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6825 8.7658 6.2793 3.7757 2.5815 2.0874 2.0874 1.8827 1.8827 1.0715 1.0715 1.2212 1.2212 1.1079 1.1079 1.1071 1.1071 0.9421 0.9421 0.9352 0.9352 0.8183 0.8183 0.7756 0.7756 0.7677 0.4075 0.2929 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.89628890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22295390 PAW double counting = 18925.25027486 -18780.78776667 entropy T*S EENTRO = 0.04961151 eigenvalues EBANDS = -2133.40565291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49780439 eV energy without entropy = -383.54741590 energy(sigma->0) = -383.51434156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9270087E-05 (-0.5060362E-07) number of electron 184.0000000 magnetization augmentation part 6.1484791 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.82735823 -Hartree energ DENC = -20551.89905438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22299271 PAW double counting = 18925.25215342 -18780.78965125 entropy T*S EENTRO = 0.04961293 eigenvalues EBANDS = -2133.40293091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49781366 eV energy without entropy = -383.54742659 energy(sigma->0) = -383.51435130 -------------------------------------------------------------------------------------------------------- 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 -57.5838 2 -57.4196 3 -57.9685 4 -57.6526 5 -57.5691 6 -58.0286 7 -93.0643 8 -93.5229 9 -93.0517 10 -92.7849 11 -92.7735 12 -93.1821 13 -93.5814 14 -93.1322 15 -92.8326 16 -92.7950 17 -79.3643 18 -79.7087 19 -80.4354 20 -80.2445 21 -79.5153 22 -79.8067 23 -80.5022 24 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-64.68746 -0.08049 -0.33790 -1.60516 augment 10.96353 10.20227 10.07388 -0.35611 1.46596 -0.03787 Kinetic 2746.23703 2742.18949 2721.92556 -7.53348 20.81295 3.62132 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8480156 -10.8905102 -11.1258368 0.1866661 -0.0538650 -0.1329444 in kB -1.9311605 -1.9387254 -1.9806182 0.0332302 -0.0095890 -0.0236667 external PRESSURE = -1.9501680 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 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-.234E-12 -.227E-12 0.405E-12 -.396E+02 0.590E+02 0.324E+02 -.247E-02 0.492E-02 0.369E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23001 10.56485 4.71042 0.014097 -0.002318 -0.007291 7.78902 7.96193 3.97794 0.002719 -0.011967 0.007468 3.88313 9.14033 3.22927 0.002104 -0.000798 -0.001000 19.57550 12.75148 7.47968 0.013371 0.029162 -0.001012 16.68139 11.59825 7.50128 0.013064 0.012618 -0.002584 18.07773 15.49390 7.47788 -0.007778 0.000081 -0.002439 7.84788 9.82520 4.08421 0.004047 -0.005599 -0.018059 4.82990 10.73433 3.49484 -0.002909 -0.002559 0.015794 10.59338 10.80998 5.22546 -0.026577 -0.031509 -0.016134 13.26480 9.51815 5.23286 0.021170 -0.011972 0.026185 11.02327 8.46698 7.09016 -0.000409 -0.006628 0.006258 18.39198 11.47576 6.76124 0.014409 -0.017813 0.004795 19.50560 14.48492 6.80706 -0.025923 -0.016264 -0.015430 19.29890 8.42268 6.70656 0.055448 0.020758 0.047407 17.35383 6.39198 5.65019 -0.010676 0.114143 0.055994 17.19692 7.31179 8.57020 0.109897 0.036758 0.250442 8.22512 10.48592 2.61643 0.001486 -0.009623 -0.011239 9.04879 10.23016 5.14663 0.012341 0.007912 0.005934 5.56552 11.25086 2.08129 -0.000368 0.001272 -0.003992 3.77012 11.95718 3.90013 -0.002334 -0.000800 0.004024 18.31970 11.64107 5.11558 -0.011088 0.007270 0.022751 18.98363 9.98079 7.12574 0.001542 0.014117 -0.014363 19.37819 14.26902 5.14924 0.016229 0.009222 0.003621 20.93273 15.31221 7.04210 0.023627 -0.004582 -0.014103 11.63497 9.55112 5.84881 -0.023420 -0.003137 0.011733 10.14899 9.22228 8.37151 0.006238 0.014914 0.014740 13.92131 11.11242 5.32420 -0.011100 0.023501 -0.027241 17.94072 7.38007 6.98280 -0.019481 -0.071653 -0.183616 18.25794 7.68816 9.88153 -0.167696 -0.031930 -0.138839 18.40284 5.14144 5.09086 0.036298 -0.062839 -0.000279 5.88240 9.99241 5.58728 -0.006640 -0.001142 0.007481 6.46614 11.58131 5.07265 -0.001447 0.005000 -0.001784 7.46054 10.88957 2.15448 -0.001476 -0.001365 -0.000428 7.63467 7.50150 4.96501 -0.006371 -0.006681 0.010751 8.74052 7.58053 3.57688 -0.002100 0.002698 -0.000391 6.98617 7.61935 3.30780 -0.008445 0.002301 -0.005366 3.08783 9.26451 2.47840 -0.001634 0.001191 -0.001798 3.41702 8.78548 4.16223 -0.000776 0.005569 -0.005176 4.55556 8.34422 2.87514 -0.005954 -0.001352 -0.000593 5.00985 11.71288 1.43391 -0.003250 0.004262 -0.004381 2.91804 11.71018 4.29054 0.008080 -0.003080 -0.002619 11.08365 11.20855 3.87748 0.010401 0.010460 -0.009916 10.55819 11.98550 6.13967 -0.000287 0.025503 0.024721 13.98788 8.47248 6.02390 -0.004350 0.000787 -0.010026 13.33072 9.17250 3.78399 -0.008334 -0.021813 -0.043770 10.07896 7.48371 6.48642 0.001345 0.000220 -0.004285 12.20722 7.78154 7.67966 -0.001504 0.001382 -0.004090 9.20071 9.55274 8.20762 -0.005557 -0.004658 -0.006965 10.62882 9.83116 9.03150 -0.008088 -0.010273 -0.012236 14.61220 11.41255 4.64032 0.010632 -0.011800 -0.042239 14.09707 11.55751 6.22121 -0.038254 0.006479 0.027117 19.45173 12.78256 8.57590 0.000670 -0.001980 -0.001580 20.59742 12.37699 7.29282 0.015433 0.001366 -0.002127 18.69140 12.48772 4.78868 -0.003955 -0.004743 -0.000495 16.68318 11.39984 8.58254 0.013459 0.006431 0.033152 16.02370 10.85762 7.02321 0.012932 -0.022629 0.011149 16.24609 12.59635 7.33517 0.005717 -0.003629 0.008750 18.05428 16.50235 7.03652 0.002352 0.000132 0.002515 18.13859 15.60442 8.57218 0.002162 0.003027 -0.005206 17.11520 15.01095 7.24988 0.008157 0.002901 0.003007 19.61663 15.01780 4.57966 -0.000905 -0.009914 0.006418 20.94346 16.01275 7.71082 0.000766 0.024097 0.020953 19.64621 8.32173 5.25577 -0.009225 -0.002206 -0.001243 20.47610 8.01528 7.52945 -0.016329 0.007192 -0.016525 16.10001 5.75520 6.14377 -0.005031 -0.001867 0.006418 17.10794 7.25199 4.45707 0.004005 -0.008756 0.021320 16.08404 8.30003 8.67037 -0.025460 0.005663 0.000257 16.68450 5.92338 8.75233 -0.006911 -0.012000 -0.006820 18.45336 8.66028 10.10443 0.010095 0.017137 0.004127 19.06718 7.10597 10.07760 0.043427 -0.018115 0.009001 19.14169 5.36209 4.42750 -0.002530 0.005979 -0.010267 18.68969 4.38534 5.70928 -0.013148 0.008491 -0.016341 ----------------------------------------------------------------------------------- total drift: 0.029312 -0.040171 0.015846 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4978136582 eV energy without entropy= -383.5474265880 energy(sigma->0) = -383.51435130 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.194 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 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.905 10 0.679 0.985 0.239 1.903 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.980 0.235 1.894 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.211 27 0.964 2.236 0.014 3.214 28 0.975 2.196 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 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 0.165 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 740.944 User time (sec): 663.288 System time (sec): 77.656 Elapsed time (sec): 741.800 Maximum memory used (kb): 1305336. Average memory used (kb): N/A Minor page faults: 405398 Major page faults: 0 Voluntary context switches: 12328