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 08:59:31 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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.265 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.640 0.489- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.555 0.582 0.502- 56 1.10 57 1.10 55 1.10 12 1.85 6 0.597 0.776 0.489- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.267 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.167 0.535 0.242- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.446 0.474 0.352- 45 1.49 44 1.50 25 1.74 27 1.74 11 0.373 0.422 0.483- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.610 0.576 0.445- 22 1.64 21 1.65 5 1.85 4 1.87 13 0.645 0.726 0.444- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.74 16 0.567 0.367 0.562- 67 1.49 68 1.49 29 1.74 28 1.77 17 0.280 0.522 0.183- 33 0.98 7 1.66 18 0.307 0.511 0.353- 9 1.65 7 1.65 19 0.191 0.562 0.148- 40 0.97 8 1.67 20 0.132 0.596 0.271- 41 0.97 8 1.67 21 0.603 0.584 0.336- 54 0.98 12 1.65 22 0.629 0.500 0.466- 14 1.64 12 1.64 23 0.640 0.715 0.333- 61 0.97 13 1.67 24 0.692 0.768 0.459- 62 0.97 13 1.67 25 0.392 0.476 0.398- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73 27 0.461 0.557 0.348- 50 1.02 51 1.03 10 1.74 28 0.592 0.370 0.455- 15 1.74 14 1.74 16 1.77 29 0.603 0.386 0.649- 70 1.00 69 1.00 16 1.74 30 0.607 0.258 0.329- 71 1.02 72 1.03 15 1.73 31 0.202 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.10 33 0.255 0.543 0.153- 17 0.98 34 0.260 0.373 0.341- 2 1.10 35 0.297 0.377 0.248- 2 1.10 36 0.239 0.380 0.230- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.287- 3 1.10 39 0.158 0.416 0.201- 3 1.10 40 0.172 0.585 0.105- 19 0.97 41 0.103 0.583 0.296- 20 0.97 42 0.375 0.559 0.268- 9 1.48 43 0.358 0.598 0.419- 9 1.49 44 0.472 0.426 0.408- 10 1.50 45 0.449 0.451 0.257- 10 1.49 46 0.342 0.372 0.443- 11 1.49 47 0.413 0.388 0.521- 11 1.49 48 0.312 0.477 0.557- 26 1.02 49 0.360 0.491 0.612- 26 1.02 50 0.490 0.566 0.315- 27 1.02 51 0.463 0.579 0.410- 27 1.03 52 0.644 0.641 0.562- 4 1.10 53 0.684 0.622 0.477- 4 1.10 54 0.616 0.625 0.311- 21 0.98 55 0.556 0.576 0.575- 5 1.10 56 0.538 0.539 0.472- 5 1.10 57 0.538 0.628 0.485- 5 1.10 58 0.596 0.826 0.459- 6 1.10 59 0.599 0.782 0.562- 6 1.10 60 0.565 0.752 0.474- 6 1.10 61 0.648 0.752 0.295- 23 0.97 62 0.692 0.802 0.504- 24 0.97 63 0.649 0.417 0.341- 14 1.50 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.564 0.364 0.288- 15 1.49 67 0.530 0.416 0.570- 16 1.49 68 0.550 0.297 0.574- 16 1.49 69 0.609 0.434 0.664- 29 1.00 70 0.629 0.357 0.662- 29 1.00 71 0.632 0.269 0.285- 30 1.02 72 0.617 0.220 0.370- 30 1.03 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) 0.213642660 0.527216870 0.323051410 0.265485420 0.396658120 0.275115040 0.135439180 0.455772040 0.224753780 0.649636160 0.639861170 0.489032230 0.555355780 0.581951330 0.502018270 0.596845450 0.775925470 0.488848090 0.267439400 0.489897050 0.281683800 0.166960400 0.535460860 0.242399210 0.358571110 0.539593030 0.357854860 0.445558890 0.473530240 0.351781090 0.373067280 0.421830360 0.482515510 0.609889130 0.576151120 0.445036100 0.644855920 0.726014760 0.443680040 0.637816850 0.422216090 0.438307520 0.572670710 0.321030470 0.367576090 0.567227720 0.366581100 0.562105050 0.279970340 0.521717110 0.182945430 0.306985870 0.511108780 0.352964060 0.191193310 0.561887460 0.148216180 0.131549120 0.596038030 0.270566720 0.602550700 0.584405550 0.336465250 0.628508890 0.500419040 0.465649150 0.640090360 0.714775530 0.333478580 0.692322090 0.768211780 0.458877290 0.392499610 0.475534730 0.398485030 0.343942230 0.459792850 0.568117140 0.461387710 0.557195610 0.348092810 0.592119490 0.369974240 0.454996150 0.603361930 0.385732430 0.648918230 0.606941640 0.258001810 0.328861120 0.202076150 0.498735670 0.381669760 0.221681850 0.578033370 0.347046990 0.254874160 0.543205450 0.152747300 0.260197540 0.373421600 0.340709930 0.297151540 0.377497320 0.248299520 0.238699110 0.379974950 0.230184590 0.108918550 0.462301900 0.174774160 0.119793970 0.438369760 0.287029060 0.157581800 0.415593850 0.201227970 0.172430800 0.584885610 0.105160130 0.103135830 0.583361010 0.296328600 0.374874650 0.559358550 0.268253220 0.357860260 0.598162310 0.419411080 0.472173300 0.426209590 0.407901430 0.448611690 0.451261030 0.257211570 0.341568480 0.372312400 0.442539030 0.412835240 0.387940440 0.521285380 0.312443360 0.476534050 0.556688270 0.359881850 0.490805040 0.611703210 0.490279600 0.566358180 0.314987340 0.463034740 0.579447890 0.409795310 0.643874240 0.640677400 0.561652130 0.683994800 0.622488870 0.477190910 0.616086520 0.624593360 0.310641390 0.555567680 0.575829450 0.574855340 0.537958890 0.539213270 0.472390080 0.537903800 0.628419100 0.484836860 0.595975110 0.826396460 0.459382070 0.598865880 0.781628270 0.561820270 0.564702180 0.751879180 0.473788020 0.648034530 0.751817590 0.294938900 0.692469880 0.802411810 0.504421020 0.648991080 0.417323220 0.340787150 0.676970550 0.401910470 0.492673420 0.530745280 0.289059990 0.400504540 0.564391870 0.363958590 0.287743420 0.530045600 0.415587610 0.569769600 0.550380430 0.296897580 0.573837040 0.608802210 0.433789420 0.664043570 0.629442600 0.356562320 0.662290440 0.631847330 0.269065920 0.284959560 0.616637560 0.219538030 0.369937380 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) 0.21364266 0.52721687 0.32305141 0.26548542 0.39665812 0.27511504 0.13543918 0.45577204 0.22475378 0.64963616 0.63986117 0.48903223 0.55535578 0.58195133 0.50201827 0.59684545 0.77592547 0.48884809 0.26743940 0.48989705 0.28168380 0.16696040 0.53546086 0.24239921 0.35857111 0.53959303 0.35785486 0.44555889 0.47353024 0.35178109 0.37306728 0.42183036 0.48251551 0.60988913 0.57615112 0.44503610 0.64485592 0.72601476 0.44368004 0.63781685 0.42221609 0.43830752 0.57267071 0.32103047 0.36757609 0.56722772 0.36658110 0.56210505 0.27997034 0.52171711 0.18294543 0.30698587 0.51110878 0.35296406 0.19119331 0.56188746 0.14821618 0.13154912 0.59603803 0.27056672 0.60255070 0.58440555 0.33646525 0.62850889 0.50041904 0.46564915 0.64009036 0.71477553 0.33347858 0.69232209 0.76821178 0.45887729 0.39249961 0.47553473 0.39848503 0.34394223 0.45979285 0.56811714 0.46138771 0.55719561 0.34809281 0.59211949 0.36997424 0.45499615 0.60336193 0.38573243 0.64891823 0.60694164 0.25800181 0.32886112 0.20207615 0.49873567 0.38166976 0.22168185 0.57803337 0.34704699 0.25487416 0.54320545 0.15274730 0.26019754 0.37342160 0.34070993 0.29715154 0.37749732 0.24829952 0.23869911 0.37997495 0.23018459 0.10891855 0.46230190 0.17477416 0.11979397 0.43836976 0.28702906 0.15758180 0.41559385 0.20122797 0.17243080 0.58488561 0.10516013 0.10313583 0.58336101 0.29632860 0.37487465 0.55935855 0.26825322 0.35786026 0.59816231 0.41941108 0.47217330 0.42620959 0.40790143 0.44861169 0.45126103 0.25721157 0.34156848 0.37231240 0.44253903 0.41283524 0.38794044 0.52128538 0.31244336 0.47653405 0.55668827 0.35988185 0.49080504 0.61170321 0.49027960 0.56635818 0.31498734 0.46303474 0.57944789 0.40979531 0.64387424 0.64067740 0.56165213 0.68399480 0.62248887 0.47719091 0.61608652 0.62459336 0.31064139 0.55556768 0.57582945 0.57485534 0.53795889 0.53921327 0.47239008 0.53790380 0.62841910 0.48483686 0.59597511 0.82639646 0.45938207 0.59886588 0.78162827 0.56182027 0.56470218 0.75187918 0.47378802 0.64803453 0.75181759 0.29493890 0.69246988 0.80241181 0.50442102 0.64899108 0.41732322 0.34078715 0.67697055 0.40191047 0.49267342 0.53074528 0.28905999 0.40050454 0.56439187 0.36395859 0.28774342 0.53004560 0.41558761 0.56976960 0.55038043 0.29689758 0.57383704 0.60880221 0.43378942 0.66404357 0.62944260 0.35656232 0.66229044 0.63184733 0.26906592 0.28495956 0.61663756 0.21953803 0.36993738 position of ions in cartesian coordinates (Angst): 6.40927980 10.54433740 4.84577115 7.96456260 7.93316240 4.12672560 4.06317540 9.11544080 3.37130670 19.48908480 12.79722340 7.33548345 16.66067340 11.63902660 7.53027405 17.90536350 15.51850940 7.33272135 8.02318200 9.79794100 4.22525700 5.00881200 10.70921720 3.63598815 10.75713330 10.79186060 5.36782290 13.36676670 9.47060480 5.27671635 11.19201840 8.43660720 7.23773265 18.29667390 11.52302240 6.67554150 19.34567760 14.52029520 6.65520060 19.13450550 8.44432180 6.57461280 17.18012130 6.42060940 5.51364135 17.01683160 7.33162200 8.43157575 8.39911020 10.43434220 2.74418145 9.20957610 10.22217560 5.29446090 5.73579930 11.23774920 2.22324270 3.94647360 11.92076060 4.05850080 18.07652100 11.68811100 5.04697875 18.85526670 10.00838080 6.98473725 19.20271080 14.29551060 5.00217870 20.76966270 15.36423560 6.88315935 11.77498830 9.51069460 5.97727545 10.31826690 9.19585700 8.52175710 13.84163130 11.14391220 5.22139215 17.76358470 7.39948480 6.82494225 18.10085790 7.71464860 9.73377345 18.20824920 5.16003620 4.93291680 6.06228450 9.97471340 5.72504640 6.65045550 11.56066740 5.20570485 7.64622480 10.86410900 2.29120950 7.80592620 7.46843200 5.11064895 8.91454620 7.54994640 3.72449280 7.16097330 7.59949900 3.45276885 3.26755650 9.24603800 2.62161240 3.59381910 8.76739520 4.30543590 4.72745400 8.31187700 3.01841955 5.17292400 11.69771220 1.57740195 3.09407490 11.66722020 4.44492900 11.24623950 11.18717100 4.02379830 10.73580780 11.96324620 6.29116620 14.16519900 8.52419180 6.11852145 13.45835070 9.02522060 3.85817355 10.24705440 7.44624800 6.63808545 12.38505720 7.75880880 7.81928070 9.37330080 9.53068100 8.35032405 10.79645550 9.81610080 9.17554815 14.70838800 11.32716360 4.72481010 13.89104220 11.58895780 6.14692965 19.31622720 12.81354800 8.42478195 20.51984400 12.44977740 7.15786365 18.48259560 12.49186720 4.65962085 16.66703040 11.51658900 8.62283010 16.13876670 10.78426540 7.08585120 16.13711400 12.56838200 7.27255290 17.87925330 16.52792920 6.89073105 17.96597640 15.63256540 8.42730405 16.94106540 15.03758360 7.10682030 19.44103590 15.03635180 4.42408350 20.77409640 16.04823620 7.56631530 19.46973240 8.34646440 5.11180725 20.30911650 8.03820940 7.39010130 15.92235840 5.78119980 6.00756810 16.93175610 7.27917180 4.31615130 15.90136800 8.31175220 8.54654400 16.51141290 5.93795160 8.60755560 18.26406630 8.67578840 9.96065355 18.88327800 7.13124640 9.93435660 18.95541990 5.38131840 4.27439340 18.49912680 4.39076060 5.54906070 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 2381 Maximum index for augmentation-charges 1423 (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) : 0.1449424E+04 (-0.4422167E+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 = 14601.90568733 -Hartree energ DENC = -20117.99592141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03601643 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02696231 eigenvalues EBANDS = -1104.39870815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.42398870 eV energy without entropy = 1449.39702639 energy(sigma->0) = 1449.41500126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218310E+04 (-0.1141411E+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 = 14601.90568733 -Hartree energ DENC = -20117.99592141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03601643 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06136854 eigenvalues EBANDS = -2322.74337548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.11372760 eV energy without entropy = 231.05235906 energy(sigma->0) = 231.09327142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5929009E+03 (-0.5896900E+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 = 14601.90568733 -Hartree energ DENC = -20117.99592141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03601643 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02090433 eigenvalues EBANDS = -2915.60383382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.78719495 eV energy without entropy = -361.80809929 energy(sigma->0) = -361.79416306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7143729E+02 (-0.7118794E+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 = 14601.90568733 -Hartree energ DENC = -20117.99592141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03601643 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03754896 eigenvalues EBANDS = -2987.05776368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.22448018 eV energy without entropy = -433.26202915 energy(sigma->0) = -433.23699651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1652580E+01 (-0.1649649E+01) number of electron 184.0000123 magnetization augmentation part 8.2831463 magnetization Broyden mixing: rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01 rms(prec ) = 0.44253E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20117.99592141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03601643 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03821246 eigenvalues EBANDS = -2988.71100711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87706011 eV energy without entropy = -434.91527257 energy(sigma->0) = -434.88979760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598251E+02 (-0.1478834E+02) number of electron 184.0000105 magnetization augmentation part 6.3899993 magnetization Broyden mixing: rms(total) = 0.20842E+01 rms(broyden)= 0.20834E+01 rms(prec ) = 0.21224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20546.54678534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.34211791 PAW double counting = 10133.29098104 -9987.80283580 entropy T*S EENTRO = 0.03780812 eigenvalues EBANDS = -2534.36322992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.89455107 eV energy without entropy = -388.93235919 energy(sigma->0) = -388.90715377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463942E+01 (-0.1338141E+01) number of electron 184.0000105 magnetization augmentation part 6.0963718 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20689.51519836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.56098253 PAW double counting = 15048.93407865 -14904.16982026 entropy T*S EENTRO = 0.02016214 eigenvalues EBANDS = -2395.40820629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.43060866 eV energy without entropy = -385.45077080 energy(sigma->0) = -385.43732937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1467675E+01 (-0.1868698E+00) number of electron 184.0000104 magnetization augmentation part 6.1907426 magnetization Broyden mixing: rms(total) = 0.43430E+00 rms(broyden)= 0.43423E+00 rms(prec ) = 0.45403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.2527 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20762.74435315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.52869094 PAW double counting = 17268.90524672 -17124.35342515 entropy T*S EENTRO = 0.04795217 eigenvalues EBANDS = -2324.49443857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.96293409 eV energy without entropy = -384.01088626 energy(sigma->0) = -383.97891815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5245049E+00 (-0.1684668E+00) number of electron 184.0000105 magnetization augmentation part 6.1678935 magnetization Broyden mixing: rms(total) = 0.11178E+00 rms(broyden)= 0.11162E+00 rms(prec ) = 0.13160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 2.3325 1.0682 1.0682 0.8049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20845.07043834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.59790343 PAW double counting = 18926.68848627 -18782.43341141 entropy T*S EENTRO = 0.02078950 eigenvalues EBANDS = -2245.38915161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43842924 eV energy without entropy = -383.45921874 energy(sigma->0) = -383.44535907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7507402E-01 (-0.1197814E-01) number of electron 184.0000105 magnetization augmentation part 6.1545444 magnetization Broyden mixing: rms(total) = 0.92079E-01 rms(broyden)= 0.92038E-01 rms(prec ) = 0.10907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 2.2899 1.1966 0.9396 0.9428 0.9428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20865.49666989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22987246 PAW double counting = 19055.16909091 -18910.90325842 entropy T*S EENTRO = 0.03709633 eigenvalues EBANDS = -2225.54687954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36335522 eV energy without entropy = -383.40045155 energy(sigma->0) = -383.37572066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4519297E-01 (-0.1286843E-01) number of electron 184.0000104 magnetization augmentation part 6.1543290 magnetization Broyden mixing: rms(total) = 0.70746E-01 rms(broyden)= 0.70607E-01 rms(prec ) = 0.85286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 2.1604 1.6630 1.0621 1.0621 0.7306 0.7306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20878.22846758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41692437 PAW double counting = 19037.77088111 -18893.44695544 entropy T*S EENTRO = 0.05173897 eigenvalues EBANDS = -2213.02967661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31816225 eV energy without entropy = -383.36990122 energy(sigma->0) = -383.33540858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2184730E-01 (-0.2283094E-02) number of electron 184.0000104 magnetization augmentation part 6.1507851 magnetization Broyden mixing: rms(total) = 0.39833E-01 rms(broyden)= 0.39764E-01 rms(prec ) = 0.54842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2609 2.2538 2.2538 1.0985 1.0985 0.7443 0.6887 0.6887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20892.72848051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66022393 PAW double counting = 19021.95901753 -18877.59116854 entropy T*S EENTRO = 0.05033769 eigenvalues EBANDS = -2198.79363798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29631495 eV energy without entropy = -383.34665264 energy(sigma->0) = -383.31309418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1299709E-01 (-0.1828345E-02) number of electron 184.0000104 magnetization augmentation part 6.1495110 magnetization Broyden mixing: rms(total) = 0.41312E-01 rms(broyden)= 0.41254E-01 rms(prec ) = 0.51803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.5475 2.5475 1.1026 1.1026 0.9072 0.9072 0.8275 0.5072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20908.96225386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92868475 PAW double counting = 19015.51661316 -18871.10956766 entropy T*S EENTRO = 0.05069916 eigenvalues EBANDS = -2182.85488634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28331786 eV energy without entropy = -383.33401703 energy(sigma->0) = -383.30021758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2655178E-02 (-0.3005651E-02) number of electron 184.0000105 magnetization augmentation part 6.1484323 magnetization Broyden mixing: rms(total) = 0.34386E-01 rms(broyden)= 0.34249E-01 rms(prec ) = 0.43066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2508 2.7724 2.6387 1.1291 1.1291 0.9930 0.8322 0.8322 0.4653 0.4653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20923.56512759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14119202 PAW double counting = 19004.46458315 -18860.03411743 entropy T*S EENTRO = 0.05334362 eigenvalues EBANDS = -2168.48792938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28066269 eV energy without entropy = -383.33400630 energy(sigma->0) = -383.29844389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9765953E-03 (-0.2136376E-02) number of electron 184.0000104 magnetization augmentation part 6.1457077 magnetization Broyden mixing: rms(total) = 0.31074E-01 rms(broyden)= 0.30940E-01 rms(prec ) = 0.37821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 3.2512 2.5220 1.1797 1.1797 1.1590 0.8638 0.8638 0.7766 0.5223 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20930.49186301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23501749 PAW double counting = 18997.85623993 -18853.41625360 entropy T*S EENTRO = 0.04978319 eigenvalues EBANDS = -2161.66195621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28163928 eV energy without entropy = -383.33142247 energy(sigma->0) = -383.29823368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7436353E-02 (-0.7564397E-03) number of electron 184.0000104 magnetization augmentation part 6.1453857 magnetization Broyden mixing: rms(total) = 0.11548E-01 rms(broyden)= 0.11518E-01 rms(prec ) = 0.16655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 3.9008 2.5073 1.9263 1.1470 1.1470 0.8737 0.8737 0.9477 0.7345 0.5128 0.3139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20940.08163690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32038543 PAW double counting = 18978.10922926 -18833.66100786 entropy T*S EENTRO = 0.05037446 eigenvalues EBANDS = -2152.17381296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28907563 eV energy without entropy = -383.33945009 energy(sigma->0) = -383.30586712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1242677E-01 (-0.5097731E-03) number of electron 184.0000104 magnetization augmentation part 6.1451081 magnetization Broyden mixing: rms(total) = 0.15163E-01 rms(broyden)= 0.15114E-01 rms(prec ) = 0.17493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 4.2032 2.5052 1.9737 1.2209 1.0811 1.0811 0.8660 0.8660 0.8187 0.5175 0.4653 0.3152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20949.74301418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38797115 PAW double counting = 18961.31162772 -18816.86017359 entropy T*S EENTRO = 0.05050175 eigenvalues EBANDS = -2142.59580819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30150241 eV energy without entropy = -383.35200415 energy(sigma->0) = -383.31833632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4826940E-02 (-0.1955136E-03) number of electron 184.0000104 magnetization augmentation part 6.1454536 magnetization Broyden mixing: rms(total) = 0.66466E-02 rms(broyden)= 0.65960E-02 rms(prec ) = 0.87527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 5.0888 2.4609 2.4609 1.1821 1.1155 1.1155 0.8399 0.8399 0.8435 0.8435 0.5307 0.4497 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20952.07862811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39407282 PAW double counting = 18959.47752927 -18815.02425775 entropy T*S EENTRO = 0.05038910 eigenvalues EBANDS = -2140.27282761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30632935 eV energy without entropy = -383.35671845 energy(sigma->0) = -383.32312571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7381549E-02 (-0.6052134E-04) number of electron 184.0000104 magnetization augmentation part 6.1452298 magnetization Broyden mixing: rms(total) = 0.43530E-02 rms(broyden)= 0.43479E-02 rms(prec ) = 0.57149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 6.0075 2.8912 2.4358 1.7064 1.2115 1.2115 0.8548 0.8548 0.9087 0.8981 0.8981 0.5307 0.4243 0.3201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20955.39807970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40672950 PAW double counting = 18962.16334698 -18817.70977771 entropy T*S EENTRO = 0.05040605 eigenvalues EBANDS = -2136.97372895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31371089 eV energy without entropy = -383.36411695 energy(sigma->0) = -383.33051291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1004351E-01 (-0.8084732E-04) number of electron 184.0000104 magnetization augmentation part 6.1450487 magnetization Broyden mixing: rms(total) = 0.32272E-02 rms(broyden)= 0.32192E-02 rms(prec ) = 0.39557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 6.5069 3.0721 2.3282 1.9697 1.2174 1.2174 0.8592 0.8592 0.9600 0.9600 0.8793 0.8793 0.5265 0.4225 0.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20957.63377888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39809782 PAW double counting = 18969.39772773 -18824.94357672 entropy T*S EENTRO = 0.05076341 eigenvalues EBANDS = -2134.74038069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32375441 eV energy without entropy = -383.37451782 energy(sigma->0) = -383.34067554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3812772E-02 (-0.2147247E-04) number of electron 184.0000104 magnetization augmentation part 6.1450251 magnetization Broyden mixing: rms(total) = 0.23076E-02 rms(broyden)= 0.23054E-02 rms(prec ) = 0.28110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5488 6.8598 3.2910 2.3308 1.8714 1.6832 0.8653 0.8653 1.0672 1.0672 0.9826 0.9826 0.8232 0.8232 0.5273 0.4213 0.3201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.12305858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39109680 PAW double counting = 18970.05183425 -18825.59692494 entropy T*S EENTRO = 0.05058445 eigenvalues EBANDS = -2134.24849209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32756718 eV energy without entropy = -383.37815163 energy(sigma->0) = -383.34442866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2700872E-02 (-0.1278729E-04) number of electron 184.0000104 magnetization augmentation part 6.1449291 magnetization Broyden mixing: rms(total) = 0.12546E-02 rms(broyden)= 0.12532E-02 rms(prec ) = 0.16066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6081 7.5109 3.7774 2.4042 2.4042 1.2849 1.2849 1.0324 1.0324 0.8644 0.8644 0.9299 0.9299 0.8748 0.8748 0.5270 0.4215 0.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.48210695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38808709 PAW double counting = 18971.71314114 -18827.25816650 entropy T*S EENTRO = 0.05054981 eigenvalues EBANDS = -2133.88916557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33026805 eV energy without entropy = -383.38081786 energy(sigma->0) = -383.34711799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1608347E-02 (-0.7564769E-05) number of electron 184.0000104 magnetization augmentation part 6.1449222 magnetization Broyden mixing: rms(total) = 0.16539E-02 rms(broyden)= 0.16482E-02 rms(prec ) = 0.18946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6493 7.8681 4.1222 2.5367 2.5367 1.4112 1.4112 1.0518 1.0518 1.0798 1.0798 0.8460 0.8460 0.9367 0.8202 0.8202 0.5267 0.4216 0.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.66582943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38434111 PAW double counting = 18972.62137033 -18828.16609622 entropy T*S EENTRO = 0.05048353 eigenvalues EBANDS = -2133.70353865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33187640 eV energy without entropy = -383.38235993 energy(sigma->0) = -383.34870424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1008014E-02 (-0.4834998E-05) number of electron 184.0000104 magnetization augmentation part 6.1448940 magnetization Broyden mixing: rms(total) = 0.67801E-03 rms(broyden)= 0.67514E-03 rms(prec ) = 0.81333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6936 8.0903 4.7312 2.5835 2.5835 1.9877 1.3675 1.0452 1.0452 1.1169 1.1169 0.8507 0.8507 0.9074 0.9074 0.8632 0.8632 0.5267 0.4215 0.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.75666311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38333678 PAW double counting = 18972.17609331 -18827.72086737 entropy T*S EENTRO = 0.05057563 eigenvalues EBANDS = -2133.61275260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33288441 eV energy without entropy = -383.38346005 energy(sigma->0) = -383.34974296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5218061E-03 (-0.2185695E-05) number of electron 184.0000104 magnetization augmentation part 6.1448551 magnetization Broyden mixing: rms(total) = 0.69491E-03 rms(broyden)= 0.69233E-03 rms(prec ) = 0.80705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6954 8.2486 4.9948 2.6639 2.5665 1.8711 1.6833 1.0555 1.0555 1.1461 1.1461 0.8517 0.8517 1.0361 0.8754 0.8754 0.8593 0.8593 0.5267 0.3200 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.79859792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38338686 PAW double counting = 18972.12950910 -18827.67459995 entropy T*S EENTRO = 0.05056068 eigenvalues EBANDS = -2133.57105792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33340622 eV energy without entropy = -383.38396690 energy(sigma->0) = -383.35025978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1760074E-03 (-0.8325408E-06) number of electron 184.0000104 magnetization augmentation part 6.1448287 magnetization Broyden mixing: rms(total) = 0.43216E-03 rms(broyden)= 0.42901E-03 rms(prec ) = 0.50351E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7170 8.3243 5.3350 2.7098 2.7098 1.8854 1.8854 1.0574 1.0574 1.2939 1.1490 1.1490 0.8498 0.8498 1.0037 1.0037 0.8605 0.8326 0.8326 0.5267 0.3200 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.80651654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38316053 PAW double counting = 18972.11668210 -18827.66173257 entropy T*S EENTRO = 0.05051512 eigenvalues EBANDS = -2133.56308380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33358223 eV energy without entropy = -383.38409735 energy(sigma->0) = -383.35042060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1508280E-03 (-0.4489512E-06) number of electron 184.0000104 magnetization augmentation part 6.1448464 magnetization Broyden mixing: rms(total) = 0.24410E-03 rms(broyden)= 0.24405E-03 rms(prec ) = 0.29043E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7600 8.5286 5.8266 3.3309 2.5462 2.3478 1.9396 1.3695 1.0535 1.0535 0.8506 0.8506 1.1117 1.1117 1.0248 1.0248 0.9165 0.9165 0.8237 0.8237 0.5267 0.3200 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.81044144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38270066 PAW double counting = 18971.85755054 -18827.40256604 entropy T*S EENTRO = 0.05052538 eigenvalues EBANDS = -2133.55889509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33373305 eV energy without entropy = -383.38425844 energy(sigma->0) = -383.35057485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7465871E-04 (-0.2784220E-06) number of electron 184.0000104 magnetization augmentation part 6.1448577 magnetization Broyden mixing: rms(total) = 0.16866E-03 rms(broyden)= 0.16759E-03 rms(prec ) = 0.19381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7549 8.4923 6.0112 3.4550 2.5503 2.2010 2.2010 1.3195 1.0751 1.0751 1.1618 1.1618 1.1196 1.1196 0.8502 0.8502 0.9299 0.9299 0.8976 0.8471 0.8471 0.5267 0.3200 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.82896231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38283953 PAW double counting = 18971.76172003 -18827.30674617 entropy T*S EENTRO = 0.05053899 eigenvalues EBANDS = -2133.54059071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33380771 eV energy without entropy = -383.38434670 energy(sigma->0) = -383.35065404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2981066E-04 (-0.1033994E-06) number of electron 184.0000104 magnetization augmentation part 6.1448470 magnetization Broyden mixing: rms(total) = 0.82370E-04 rms(broyden)= 0.82332E-04 rms(prec ) = 0.10174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8120 8.6841 6.4008 4.0587 2.5852 2.4060 2.0924 1.9305 1.3462 1.0577 1.0577 1.1252 1.1252 0.8505 0.8505 1.0687 1.0687 0.9673 0.9673 0.9078 0.8345 0.8345 0.3200 0.5267 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.83822303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38295670 PAW double counting = 18971.79830840 -18827.34335895 entropy T*S EENTRO = 0.05053824 eigenvalues EBANDS = -2133.53145182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33383752 eV energy without entropy = -383.38437576 energy(sigma->0) = -383.35068360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2717713E-04 (-0.1220449E-06) number of electron 184.0000104 magnetization augmentation part 6.1448434 magnetization Broyden mixing: rms(total) = 0.77233E-04 rms(broyden)= 0.77125E-04 rms(prec ) = 0.84033E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7932 8.7287 6.5180 4.1345 2.5713 2.5713 1.9404 1.9404 1.2004 1.2004 1.0394 1.0394 1.2807 0.8503 0.8503 1.0942 1.0942 1.0122 1.0122 0.8401 0.8401 0.9020 0.9020 0.3200 0.5267 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.84964089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38298663 PAW double counting = 18971.76976378 -18827.31481390 entropy T*S EENTRO = 0.05053704 eigenvalues EBANDS = -2133.52009029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33386470 eV energy without entropy = -383.38440174 energy(sigma->0) = -383.35071038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3949488E-05 (-0.2974134E-07) number of electron 184.0000104 magnetization augmentation part 6.1448434 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.90568733 -Hartree energ DENC = -20958.84897902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38291348 PAW double counting = 18971.77381389 -18827.31884671 entropy T*S EENTRO = 0.05053607 eigenvalues EBANDS = -2133.52069928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33386865 eV energy without entropy = -383.38440472 energy(sigma->0) = -383.35071401 -------------------------------------------------------------------------------------------------------- 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 -57.5379 2 -57.3918 3 -57.9418 4 -57.6586 5 -57.5282 6 -58.0513 7 -93.0243 8 -93.4736 9 -92.9884 10 -92.7495 11 -92.8002 12 -93.1399 13 -93.6108 14 -93.1769 15 -92.8020 16 -92.8946 17 -79.3353 18 -79.6556 19 -80.3967 20 -80.2124 21 -79.6006 22 -79.8535 23 -80.5164 24 -80.2790 25 -71.9765 26 -72.2707 27 -72.1363 28 -71.9964 29 -72.2020 30 -72.3453 31 -41.6710 32 -41.5714 33 -43.4126 34 -41.1919 35 -41.1476 36 -41.2504 37 -41.7421 38 -41.7768 39 -41.7060 40 -44.6980 41 -44.6557 42 -39.6730 43 -39.7478 44 -39.7030 45 -39.7782 46 -39.6918 47 -39.8334 48 -42.9507 49 -42.9409 50 -42.8184 51 -42.7543 52 -41.8263 53 -41.7246 54 -43.6371 55 -41.4235 56 -41.4124 57 -41.4807 58 -41.8240 59 -41.8491 60 -41.7945 61 -44.8482 62 -44.7518 63 -39.8642 64 -39.8970 65 -39.8111 66 -39.7615 67 -39.8538 68 -39.8655 69 -43.1257 70 -43.1856 71 -43.0119 72 -42.9607 E-fermi : -5.2267 XC(G=0): -1.0292 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0723 2.00000 2 -24.9682 2.00000 3 -24.5213 2.00000 4 -24.4158 2.00000 5 -24.2349 2.00000 6 -24.0204 2.00000 7 -23.7170 2.00000 8 -23.4966 2.00000 9 -20.5537 2.00000 10 -20.5414 2.00000 11 -20.3886 2.00000 12 -20.3273 2.00000 13 -19.6078 2.00000 14 -19.5195 2.00000 15 -17.3317 2.00000 16 -17.2014 2.00000 17 -16.8649 2.00000 18 -16.6726 2.00000 19 -16.4378 2.00000 20 -16.2473 2.00000 21 -13.7460 2.00000 22 -13.5572 2.00000 23 -13.4107 2.00000 24 -13.1846 2.00000 25 -12.8046 2.00000 26 -12.7892 2.00000 27 -12.5663 2.00000 28 -12.4743 2.00000 29 -12.3139 2.00000 30 -12.0735 2.00000 31 -11.7688 2.00000 32 -11.5655 2.00000 33 -11.5523 2.00000 34 -11.3793 2.00000 35 -11.3326 2.00000 36 -11.1641 2.00000 37 -10.5718 2.00000 38 -10.5110 2.00000 39 -10.2940 2.00000 40 -10.1551 2.00000 41 -10.0418 2.00000 42 -9.9020 2.00000 43 -9.8684 2.00000 44 -9.7572 2.00000 45 -9.7034 2.00000 46 -9.6411 2.00000 47 -9.5324 2.00000 48 -9.5248 2.00000 49 -9.4307 2.00000 50 -9.3821 2.00000 51 -9.2707 2.00000 52 -9.2329 2.00000 53 -9.1110 2.00000 54 -9.0730 2.00000 55 -9.0542 2.00000 56 -8.9021 2.00000 57 -8.8315 2.00000 58 -8.6851 2.00000 59 -8.6526 2.00000 60 -8.6220 2.00000 61 -8.4972 2.00000 62 -8.4167 2.00000 63 -8.2225 2.00000 64 -8.1707 2.00000 65 -8.1455 2.00000 66 -8.0412 2.00000 67 -7.9214 2.00000 68 -7.8883 2.00000 69 -7.8793 2.00000 70 -7.7586 2.00000 71 -7.5437 2.00000 72 -7.4930 2.00000 73 -7.4539 2.00000 74 -7.3343 2.00000 75 -7.2351 2.00000 76 -7.1284 2.00000 77 -7.0805 2.00000 78 -6.9923 2.00000 79 -6.9093 2.00000 80 -6.8150 2.00000 81 -6.8097 2.00000 82 -6.6884 2.00000 83 -6.6750 2.00000 84 -6.5180 2.00000 85 -6.1286 2.00000 86 -6.0615 2.00000 87 -5.8973 2.00002 88 -5.8436 2.00012 89 -5.4595 2.06968 90 -5.4232 2.04636 91 -5.3889 1.98563 92 -5.3608 1.89820 93 -0.8325 -0.00000 94 -0.7465 -0.00000 95 -0.3947 -0.00000 96 -0.3210 -0.00000 97 -0.2048 -0.00000 98 -0.1093 -0.00000 99 -0.0347 -0.00000 100 -0.0193 -0.00000 101 0.1587 0.00000 102 0.2445 0.00000 103 0.2524 0.00000 104 0.3332 0.00000 105 0.3889 0.00000 106 0.4000 0.00000 107 0.5097 0.00000 108 0.5299 0.00000 109 0.5440 0.00000 110 0.6157 0.00000 111 0.6243 0.00000 112 0.6700 0.00000 113 0.6894 0.00000 114 0.7088 0.00000 115 0.7596 0.00000 116 0.7881 0.00000 117 0.8049 0.00000 118 0.8245 0.00000 119 0.8445 0.00000 120 0.8684 0.00000 121 0.9063 0.00000 122 0.9201 0.00000 123 0.9580 0.00000 124 1.0520 0.00000 125 1.0719 0.00000 126 1.0789 0.00000 127 1.1025 0.00000 128 1.1161 0.00000 129 1.1554 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.533 17.994 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429 -0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.010 -0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.644 0.003 0.003 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630 total augmentation occupancy for first ion, spin component: 1 7.267 -3.082 0.098 0.199 -0.037 0.015 0.031 -0.006 -3.082 1.334 -0.074 -0.158 0.035 -0.008 -0.017 0.004 0.098 -0.074 1.591 -0.000 -0.006 0.137 -0.003 0.005 0.199 -0.158 -0.000 1.588 0.003 -0.003 0.131 -0.002 -0.037 0.035 -0.006 0.003 1.605 0.005 -0.002 0.125 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.125 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 4882.82052 4167.12089 5551.95161 636.18442 -466.27438 1283.51227 Hartree 6864.25622 6289.08940 7805.50964 556.23046 -399.60905 1252.41158 E(xc) -723.96008 -724.30605 -724.13866 0.20545 -0.30159 -0.15619 Local -13734.94445-12445.38390-15328.36995 -1188.82570 846.20612 -2540.85328 n-local -65.92274 -62.06484 -63.83028 -0.77597 0.45465 -1.66801 augment 10.85995 10.19107 9.99096 -0.27951 1.38456 0.01627 Kinetic 2746.29042 2742.74821 2724.10944 -2.32832 18.28441 7.59799 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.8374089 -9.8424832 -12.0144998 0.4108396 0.1447242 0.8606197 in kB -1.3952132 -1.7521559 -2.1388177 0.0731375 0.0257638 0.1532073 external PRESSURE = -1.7620623 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 ----------------------------------------------------------------------------------------------- 0.998E+02 -.317E+02 -.106E+03 -.986E+02 0.303E+02 0.103E+03 -.111E+01 0.133E+01 0.332E+01 -.711E-04 -.204E-04 0.508E-04 0.589E+02 0.183E+03 0.267E+02 -.585E+02 -.180E+03 -.263E+02 -.339E+00 -.303E+01 -.319E+00 -.210E-04 -.863E-04 -.299E-04 0.155E+03 0.112E+03 0.254E+02 -.153E+03 -.110E+03 -.251E+02 -.175E+01 -.258E+01 -.242E+00 -.521E-04 0.177E-04 0.495E-05 -.141E+03 -.301E+02 -.100E+03 0.139E+03 0.303E+02 0.977E+02 0.222E+01 -.229E+00 0.265E+01 0.251E-04 -.701E-04 -.765E-05 0.733E+02 -.638E+02 -.109E+03 -.704E+02 0.640E+02 0.109E+03 -.300E+01 -.287E+00 0.570E+00 0.123E-03 -.472E-04 0.543E-04 0.525E+02 -.150E+03 -.624E+02 -.503E+02 0.148E+03 0.612E+02 -.213E+01 0.165E+01 0.121E+01 0.417E-04 -.679E-04 0.857E-04 0.852E+02 0.551E+02 -.540E+00 -.874E+02 -.569E+02 -.857E+00 0.227E+01 0.176E+01 0.136E+01 -.399E-05 -.538E-04 0.115E-03 0.118E+03 0.234E+02 -.198E+02 -.118E+03 -.262E+02 0.216E+02 0.104E+00 0.280E+01 -.176E+01 -.800E-04 -.142E-04 0.535E-04 -.170E+02 -.161E+03 0.223E+02 0.185E+02 0.163E+03 -.240E+02 -.164E+01 -.219E+01 0.160E+01 -.121E-03 0.549E-04 -.409E-04 -.540E+02 0.102E+03 0.777E+02 0.555E+02 -.102E+03 -.780E+02 -.149E+01 0.225E+00 0.461E+00 0.206E-03 -.786E-04 -.661E-04 0.173E+02 0.163E+03 -.803E+02 -.175E+02 -.165E+03 0.814E+02 0.101E+00 0.216E+01 -.112E+01 0.132E-03 -.213E-03 -.137E-03 -.505E+02 -.512E+02 -.472E+02 0.485E+02 0.544E+02 0.485E+02 0.211E+01 -.313E+01 -.127E+01 0.144E-03 -.220E-03 0.833E-04 -.418E+02 -.913E+02 -.545E+02 0.402E+02 0.908E+02 0.571E+02 0.174E+01 0.621E+00 -.254E+01 0.870E-04 -.438E-04 0.294E-04 -.208E+03 0.105E+03 0.503E+02 0.210E+03 -.107E+03 -.520E+02 -.238E+01 0.198E+01 0.138E+01 -.669E-04 -.164E-03 0.129E-04 0.505E+02 0.103E+03 0.894E+02 -.523E+02 -.103E+03 -.909E+02 0.153E+01 0.806E-01 0.119E+01 0.342E-03 -.210E-03 0.201E-04 0.711E+02 0.112E+03 -.102E+03 -.728E+02 -.112E+03 0.104E+03 0.204E+01 0.321E+00 -.188E+01 0.217E-03 -.742E-04 -.225E-03 -.819E+02 -.586E+02 0.264E+03 0.118E+03 0.541E+02 -.275E+03 -.356E+02 0.442E+01 0.109E+02 -.488E-04 -.606E-04 -.846E-04 0.820E+02 -.594E+02 -.106E+03 -.890E+02 0.570E+02 0.124E+03 0.698E+01 0.240E+01 -.178E+02 -.182E-03 0.213E-05 -.284E-04 0.663E+02 -.114E+03 0.243E+03 -.324E+02 0.105E+03 -.242E+03 -.340E+02 0.836E+01 -.148E+01 -.868E-04 -.882E-04 -.653E-04 0.236E+03 -.228E+03 -.543E+02 -.221E+03 0.261E+03 0.463E+02 -.158E+02 -.333E+02 0.795E+01 -.681E-04 -.102E-03 0.139E-03 -.163E+02 0.143E+02 0.287E+03 -.307E+01 -.416E+02 -.303E+03 0.194E+02 0.273E+02 0.161E+02 0.206E-03 -.130E-03 -.101E-03 -.216E+03 0.497E+02 -.761E+02 0.222E+03 -.483E+02 0.897E+02 -.541E+01 -.150E+01 -.136E+02 0.795E-04 -.352E-03 -.376E-05 -.846E+02 -.117E+03 0.253E+03 0.737E+02 0.844E+02 -.258E+03 0.110E+02 0.328E+02 0.531E+01 0.105E-03 -.114E-03 -.122E-03 -.309E+03 -.176E+03 -.234E+02 0.335E+03 0.163E+03 -.702E+00 -.264E+02 0.133E+02 0.240E+02 -.391E-04 -.186E-03 -.165E-04 -.249E+01 0.573E+02 -.141E+02 0.218E+01 -.588E+02 0.151E+02 0.310E+00 0.146E+01 -.102E+01 0.104E-04 -.908E-04 -.103E-03 0.973E+02 0.421E+02 -.205E+03 -.962E+02 -.577E+02 0.208E+03 -.105E+01 0.156E+02 -.351E+01 -.175E-04 0.111E-03 0.638E-04 0.755E+01 -.136E+03 0.901E+02 -.249E+02 0.139E+03 -.101E+03 0.174E+02 -.358E+01 0.112E+02 0.271E-03 0.108E-03 -.330E-04 -.430E+02 0.128E+03 0.218E+00 0.421E+02 -.128E+03 0.428E+00 0.105E+01 0.670E+00 -.103E+00 0.223E-03 -.262E-03 -.607E-04 -.707E+02 0.807E+02 -.209E+03 0.573E+02 -.859E+02 0.213E+03 0.122E+02 0.504E+01 -.527E+01 0.552E-04 -.803E-04 -.251E-03 -.729E+02 0.184E+03 0.102E+03 0.589E+02 -.186E+03 -.108E+03 0.144E+02 0.112E+01 0.621E+01 -.162E-04 0.119E-03 0.716E-04 0.443E+02 0.276E+02 -.721E+02 -.459E+02 -.303E+02 0.763E+02 0.162E+01 0.268E+01 -.422E+01 -.258E-04 0.175E-05 0.246E-04 0.930E+01 -.740E+02 -.424E+02 -.816E+01 0.789E+02 0.442E+02 -.116E+01 -.484E+01 -.177E+01 -.189E-04 -.872E-06 0.214E-04 0.455E+02 -.488E+02 0.772E+02 -.517E+02 0.524E+02 -.812E+02 0.611E+01 -.360E+01 0.392E+01 -.547E-04 0.227E-04 -.515E-04 0.271E+02 0.635E+02 -.495E+02 -.278E+02 -.658E+02 0.543E+02 0.738E+00 0.232E+01 -.481E+01 -.459E-05 -.236E-04 -.946E-05 -.357E+02 0.603E+02 0.338E+02 0.403E+02 -.622E+02 -.357E+02 -.465E+01 0.191E+01 0.197E+01 0.187E-05 -.362E-04 -.131E-04 0.498E+02 0.582E+02 0.413E+02 -.537E+02 -.598E+02 -.446E+02 0.386E+01 0.168E+01 0.329E+01 0.404E-05 -.234E-04 -.107E-04 0.721E+02 0.141E+02 0.469E+02 -.760E+02 -.135E+02 -.506E+02 0.388E+01 -.584E+00 0.366E+01 -.139E-04 0.267E-05 -.951E-05 0.571E+02 0.404E+02 -.476E+02 -.593E+02 -.421E+02 0.521E+02 0.228E+01 0.175E+01 -.450E+01 -.190E-04 0.535E-05 0.237E-04 0.355E+01 0.680E+02 0.276E+02 -.342E+00 -.719E+02 -.294E+02 -.322E+01 0.396E+01 0.174E+01 -.374E-05 -.538E-05 -.974E-05 0.651E+02 -.600E+02 0.927E+02 -.696E+02 0.639E+02 -.982E+02 0.460E+01 -.396E+01 0.558E+01 -.228E-04 -.825E-06 -.368E-04 0.113E+03 0.953E+00 -.448E+02 -.121E+03 -.287E+01 0.481E+02 0.735E+01 0.192E+01 -.332E+01 -.222E-05 -.761E-05 0.256E-04 -.968E+01 -.348E+02 0.495E+02 0.107E+02 0.357E+02 -.525E+02 -.108E+01 -.885E+00 0.289E+01 0.160E-04 0.235E-04 -.374E-04 0.918E+01 -.629E+02 -.282E+02 -.921E+01 0.653E+02 0.302E+02 0.438E-01 -.244E+01 -.190E+01 -.110E-05 0.426E-04 0.145E-04 -.129E+02 0.378E+02 -.965E+01 0.146E+02 -.397E+02 0.113E+02 -.161E+01 0.192E+01 -.171E+01 0.731E-04 -.568E-04 0.640E-05 -.634E+01 0.262E+02 0.560E+02 0.644E+01 -.272E+02 -.590E+02 -.204E+00 0.912E+00 0.296E+01 0.420E-04 -.350E-04 -.521E-04 0.267E+02 0.602E+02 -.223E+01 -.286E+02 -.622E+02 0.106E+01 0.193E+01 0.204E+01 0.124E+01 -.795E-06 -.632E-04 -.341E-04 -.163E+02 0.436E+02 -.321E+02 0.188E+02 -.450E+02 0.334E+02 -.248E+01 0.144E+01 -.122E+01 0.565E-04 -.501E-04 -.184E-05 0.863E+02 -.195E+02 -.261E+02 -.931E+02 0.218E+02 0.249E+02 0.674E+01 -.229E+01 0.117E+01 -.165E-03 0.659E-04 -.733E-05 -.181E+02 -.438E+02 -.784E+02 0.214E+02 0.480E+02 0.830E+02 -.333E+01 -.425E+01 -.465E+01 0.783E-04 0.117E-03 0.124E-03 -.517E+02 -.308E+02 0.582E+02 0.580E+02 0.324E+02 -.620E+02 -.612E+01 -.137E+01 0.363E+01 0.473E-04 0.161E-04 -.339E-04 0.434E+01 -.576E+02 -.597E+02 -.406E+01 0.606E+02 0.656E+02 -.224E+00 -.308E+01 -.620E+01 0.353E-04 0.293E-04 0.141E-04 -.207E+02 -.108E+02 -.857E+02 0.200E+02 0.109E+02 0.910E+02 0.808E+00 -.376E-01 -.521E+01 -.884E-06 -.742E-05 0.230E-04 -.953E+02 0.153E+02 -.721E+01 0.100E+03 -.169E+02 0.643E+01 -.498E+01 0.171E+01 0.824E+00 -.691E-06 -.226E-04 -.110E-04 -.388E+02 -.601E+02 0.794E+02 0.420E+02 0.666E+02 -.827E+02 -.325E+01 -.655E+01 0.337E+01 0.516E-04 0.378E-04 -.580E-04 0.118E+02 -.839E+01 -.838E+02 -.117E+02 0.776E+01 0.891E+02 0.343E-01 0.613E+00 -.536E+01 0.188E-04 -.699E-05 0.337E-04 0.386E+02 0.297E+02 0.139E+01 -.417E+02 -.341E+02 -.349E+01 0.258E+01 0.429E+01 0.220E+01 0.398E-04 -.266E-04 0.116E-04 0.436E+02 -.633E+02 -.805E+01 -.463E+02 0.679E+02 0.679E+01 0.258E+01 -.456E+01 0.126E+01 0.140E-04 0.748E-05 0.172E-04 0.111E+02 -.820E+02 0.141E+02 -.112E+02 0.869E+02 -.162E+02 0.189E+00 -.491E+01 0.213E+01 0.464E-05 -.163E-04 0.155E-04 0.393E+01 -.359E+02 -.733E+02 -.369E+01 0.365E+02 0.786E+02 -.221E+00 -.574E+00 -.531E+01 0.682E-05 -.104E-04 0.553E-04 0.618E+02 -.153E+02 -.186E+00 -.666E+02 0.130E+02 -.915E+00 0.475E+01 0.230E+01 0.109E+01 -.146E-05 -.162E-04 0.150E-04 -.356E+02 -.882E+02 0.879E+02 0.376E+02 0.945E+02 -.931E+02 -.204E+01 -.623E+01 0.514E+01 0.173E-04 -.686E-05 -.491E-04 -.370E+02 -.896E+02 -.725E+02 0.373E+02 0.957E+02 0.785E+02 -.285E+00 -.597E+01 -.587E+01 -.763E-05 -.595E-04 -.121E-04 -.469E+02 0.150E+02 0.517E+02 0.476E+02 -.151E+02 -.545E+02 -.680E+00 0.144E+00 0.294E+01 -.353E-05 -.458E-04 0.176E-04 -.721E+02 0.262E+02 -.190E+02 0.746E+02 -.271E+02 0.208E+02 -.247E+01 0.834E+00 -.171E+01 -.342E-04 -.306E-04 -.238E-04 0.365E+02 0.449E+02 0.139E+00 -.390E+02 -.462E+02 0.819E+00 0.261E+01 0.133E+01 -.967E+00 0.828E-04 -.951E-05 -.158E-04 0.590E+01 0.169E+01 0.530E+02 -.643E+01 0.414E-01 -.554E+02 0.538E+00 -.177E+01 0.247E+01 0.596E-04 -.594E-04 0.369E-04 0.353E+02 -.197E+01 -.290E+02 -.376E+02 0.402E+01 0.293E+02 0.235E+01 -.202E+01 -.249E+00 0.692E-04 -.333E-04 -.126E-04 0.172E+02 0.578E+02 -.253E+02 -.183E+02 -.607E+02 0.257E+02 0.108E+01 0.287E+01 -.388E+00 0.567E-04 0.176E-04 -.578E-04 -.272E+02 -.589E+02 -.562E+02 0.286E+02 0.668E+02 0.582E+02 -.114E+01 -.727E+01 -.178E+01 0.106E-04 -.420E-05 -.355E-04 -.769E+02 0.594E+02 -.458E+02 0.836E+02 -.644E+02 0.477E+02 -.597E+01 0.455E+01 -.162E+01 0.120E-04 -.999E-05 -.581E-04 -.709E+02 0.119E+02 0.644E+02 0.759E+02 -.104E+02 -.690E+02 -.515E+01 -.151E+01 0.469E+01 -.128E-03 -.493E-05 0.144E-03 -.352E+02 0.832E+02 -.318E+02 0.370E+02 -.881E+02 0.357E+02 -.190E+01 0.526E+01 -.411E+01 -.513E-04 0.182E-03 -.887E-04 ----------------------------------------------------------------------------------------------- 0.329E+02 -.533E+02 -.347E+02 0.199E-12 -.128E-12 0.426E-12 -.329E+02 0.533E+02 0.347E+02 0.163E-02 -.252E-02 -.697E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.40928 10.54434 4.84577 0.012859 -0.013208 0.019079 7.96456 7.93316 4.12673 -0.001920 0.015274 -0.000701 4.06318 9.11544 3.37131 -0.015505 -0.017871 -0.006954 19.48908 12.79722 7.33548 -0.005399 -0.008313 -0.007436 16.66067 11.63903 7.53027 -0.057753 -0.054485 -0.067003 17.90536 15.51851 7.33272 0.038537 -0.028797 -0.011300 8.02318 9.79794 4.22526 0.006296 -0.006149 -0.037943 5.00881 10.70922 3.63599 0.014039 -0.013739 0.017601 10.75713 10.79186 5.36782 -0.120249 -0.024854 -0.079036 13.36677 9.47060 5.27672 0.031061 0.175975 0.127470 11.19202 8.43661 7.23773 -0.105875 -0.038797 -0.056213 18.29667 11.52302 6.67554 0.075112 0.038624 0.079572 19.34568 14.52030 6.65520 0.106858 0.115162 0.066304 19.13451 8.44432 6.57461 -0.011185 -0.052152 -0.271607 17.18012 6.42061 5.51364 -0.263608 -0.084142 -0.340544 17.01683 7.33162 8.43158 0.394411 -0.016625 0.152468 8.39911 10.43434 2.74418 0.063085 -0.042887 0.080155 9.20958 10.22218 5.29446 -0.064075 0.013584 0.007254 5.73580 11.23775 2.22324 -0.058427 0.055992 -0.086239 3.94647 11.92076 4.05850 -0.084037 0.032782 0.022775 18.07652 11.68811 5.04698 0.021170 0.014399 -0.142031 18.85527 10.00838 6.98474 0.081576 -0.062255 0.064031 19.20271 14.29551 5.00218 0.021313 -0.034816 0.002293 20.76966 15.36424 6.88316 -0.094794 -0.065500 -0.120071 11.77499 9.51069 5.97728 0.000291 -0.058922 -0.022750 10.31827 9.19586 8.52176 0.122162 0.056723 0.014129 13.84163 11.14391 5.22139 0.057419 -0.188924 0.561984 17.76358 7.39948 6.82494 0.114755 0.308882 0.542664 18.10086 7.71465 9.73377 -1.219812 -0.240537 -0.738645 18.20825 5.16004 4.93292 0.283231 -0.343261 0.178798 6.06228 9.97471 5.72505 -0.003901 0.004613 0.006338 6.65046 11.56067 5.20570 -0.009810 -0.004826 -0.008775 7.64622 10.86411 2.29121 -0.064257 0.020624 -0.032423 7.80593 7.46843 5.11065 -0.006488 0.000981 0.020302 8.91455 7.54995 3.72449 0.003250 -0.001085 -0.003820 7.16097 7.59950 3.45277 -0.004018 -0.013237 -0.004965 3.26756 9.24604 2.62161 -0.002829 -0.012924 -0.004263 3.59382 8.76740 4.30544 0.002897 0.001819 -0.007183 4.72745 8.31188 3.01842 -0.004184 0.013764 0.000110 5.17292 11.69771 1.57740 0.059160 -0.047435 0.067304 3.09407 11.66722 4.44493 0.031177 0.001261 -0.014295 11.24624 11.18717 4.02380 -0.062617 0.013365 -0.062817 10.73581 11.96325 6.29117 0.012922 -0.001505 0.019786 14.16520 8.52419 6.11852 0.068147 -0.000322 -0.008603 13.45835 9.02522 3.85817 -0.108976 -0.108380 -0.069570 10.24705 7.44625 6.63809 0.029007 0.013975 0.058645 12.38506 7.75881 7.81928 -0.007767 0.017084 -0.000374 9.37330 9.53068 8.35032 -0.043102 -0.007794 -0.020044 10.79646 9.81610 9.17555 -0.021395 -0.071728 -0.063599 14.70839 11.32716 4.72481 0.213099 0.214532 -0.199122 13.89104 11.58896 6.14693 0.055395 -0.025150 -0.272042 19.31623 12.81355 8.42478 0.163227 0.061894 0.042667 20.51984 12.44978 7.15786 0.052202 0.049253 0.040965 18.48260 12.49187 4.65962 -0.051363 -0.000110 0.059067 16.66703 11.51659 8.62283 0.104409 -0.014160 -0.062331 16.13877 10.78427 7.08585 -0.512832 -0.053248 0.097187 16.13711 12.56838 7.27255 -0.126109 0.000223 -0.002573 17.87925 16.52793 6.89073 0.018342 -0.035627 0.006073 17.96598 15.63257 8.42730 0.013702 -0.006963 -0.024575 16.94107 15.03758 7.10682 0.032210 -0.014871 -0.005453 19.44104 15.03635 4.42408 0.005476 0.037642 -0.018687 20.77410 16.04824 7.56632 0.015691 0.111282 0.080852 19.46973 8.34646 5.11181 -0.002329 -0.009115 0.131491 20.30912 8.03821 7.39010 0.034670 -0.081646 0.040822 15.92236 5.78120 6.00757 0.052772 0.028589 -0.009608 16.93176 7.27917 4.31615 0.001705 -0.035131 0.049047 15.90137 8.31175 8.54654 -0.018540 0.034714 -0.026032 16.51141 5.93795 8.60756 0.012946 0.027996 0.001723 18.26407 8.67579 9.96065 0.201212 0.618345 0.208857 18.88328 7.13125 9.93436 0.756320 -0.448029 0.216547 18.95542 5.38132 4.27439 -0.091397 -0.002007 0.052446 18.49913 4.39076 5.54906 -0.139561 0.292175 -0.227180 ----------------------------------------------------------------------------------- total drift: 0.014054 -0.012811 0.001322 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3338686506 eV energy without entropy= -383.3844047231 energy(sigma->0) = -383.35071401 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.500 0.013 2.186 5 0.673 1.516 0.017 2.207 6 0.671 1.501 0.017 2.189 7 0.667 0.960 0.333 1.960 8 0.673 0.961 0.320 1.953 9 0.679 0.964 0.268 1.911 10 0.682 0.986 0.235 1.904 11 0.679 0.979 0.234 1.891 12 0.668 0.975 0.346 1.989 13 0.672 0.957 0.316 1.945 14 0.673 0.963 0.274 1.910 15 0.679 0.985 0.241 1.905 16 0.679 0.970 0.228 1.877 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.952 0.010 4.203 20 1.245 2.945 0.010 4.200 21 1.243 2.951 0.010 4.204 22 1.234 2.982 0.004 4.220 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.011 4.199 25 0.974 2.198 0.006 3.178 26 0.964 2.230 0.014 3.208 27 0.975 2.212 0.015 3.203 28 0.975 2.194 0.006 3.175 29 0.961 2.256 0.015 3.231 30 0.965 2.224 0.014 3.203 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 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 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.160 0.004 0.000 0.165 50 0.162 0.004 0.000 0.166 51 0.159 0.004 0.000 0.163 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.165 0.004 0.000 0.170 70 0.167 0.004 0.000 0.171 71 0.160 0.004 0.000 0.164 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.13 55.79 3.04 91.96 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 690.341 User time (sec): 623.091 System time (sec): 67.250 Elapsed time (sec): 690.881 Maximum memory used (kb): 1290324. Average memory used (kb): N/A Minor page faults: 350118 Major page faults: 0 Voluntary context switches: 11136