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 00:19:56 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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.477- 53 1.10 52 1.10 12 1.85 13 1.86 5 0.548 0.585 0.485- 56 1.09 55 1.09 57 1.10 12 1.81 6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.453 0.471 0.368- 45 1.46 44 1.50 25 1.71 27 1.75 11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.72 25 1.75 12 0.601 0.577 0.430- 22 1.64 21 1.67 5 1.81 4 1.85 13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.597 0.585 0.320- 54 0.99 12 1.67 22 0.619 0.501 0.453- 12 1.64 14 1.64 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.684 0.768 0.448- 62 0.97 13 1.67 25 0.401 0.475 0.412- 10 1.71 9 1.75 11 1.75 26 0.352 0.459 0.580- 48 1.01 49 1.01 11 1.72 27 0.471 0.555 0.367- 51 1.01 50 1.03 10 1.75 28 0.585 0.372 0.444- 14 1.73 16 1.76 15 1.76 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.318- 72 1.01 71 1.01 15 1.72 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.480 0.422 0.423- 10 1.50 45 0.458 0.456 0.273- 10 1.46 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.569- 26 1.01 49 0.368 0.489 0.624- 26 1.01 50 0.499 0.568 0.331- 27 1.03 51 0.476 0.576 0.427- 27 1.01 52 0.635 0.642 0.550- 4 1.10 53 0.673 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.99 55 0.544 0.573 0.556- 5 1.09 56 0.530 0.543 0.455- 5 1.09 57 0.529 0.631 0.469- 5 1.10 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.642 0.419 0.329- 14 1.50 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.436 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.625 0.271 0.274- 30 1.01 72 0.610 0.222 0.359- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.221013220 0.525812010 0.335661820 0.272988970 0.395626680 0.286785650 0.142775360 0.454567270 0.236910680 0.639621750 0.640235560 0.476850810 0.547679000 0.584906300 0.484946650 0.589259600 0.777144750 0.476884010 0.274970930 0.488789280 0.293847830 0.174348370 0.534267800 0.254593310 0.366441760 0.537926500 0.369810950 0.453243520 0.471002740 0.367637690 0.380593430 0.421105810 0.494938690 0.601359030 0.576762110 0.430439720 0.636906160 0.726651460 0.432220810 0.629918710 0.423369950 0.425654690 0.565327450 0.321745310 0.355205070 0.559862410 0.368069950 0.549684840 0.287522490 0.521850130 0.196046650 0.314938190 0.509217850 0.364715670 0.198847710 0.560219810 0.160396070 0.138989710 0.595292540 0.281571660 0.596767100 0.584578680 0.320202870 0.619417440 0.501386720 0.453231410 0.632548500 0.715833370 0.321629380 0.684426110 0.768099930 0.447839740 0.400750300 0.474912880 0.411911570 0.351580980 0.458693210 0.579877620 0.470565180 0.554790840 0.366562120 0.584677840 0.371503400 0.443801070 0.595185450 0.386756080 0.636705650 0.600127350 0.259257150 0.317562730 0.209412960 0.497169280 0.394093720 0.228874980 0.576631100 0.359795280 0.262018810 0.542012630 0.165237520 0.267829220 0.372630450 0.352598260 0.304695480 0.376561690 0.260053540 0.246211590 0.378524550 0.242111500 0.116266090 0.460770130 0.186834490 0.127236270 0.436818820 0.299105500 0.165181890 0.414762990 0.213283910 0.180305580 0.583217560 0.117135290 0.110587060 0.583024490 0.307662960 0.382756390 0.557996170 0.280121420 0.365303440 0.596780460 0.430865100 0.479629570 0.422201860 0.422649750 0.457798660 0.455549720 0.273034920 0.349360890 0.371798850 0.453981200 0.420265740 0.386679070 0.533382310 0.320121240 0.475138220 0.568719770 0.367590420 0.489007020 0.623562150 0.498749900 0.567666100 0.331366820 0.475887340 0.576280180 0.426560400 0.635015360 0.641505420 0.549862830 0.673460130 0.621415850 0.464569050 0.609618140 0.626743080 0.297794550 0.543899260 0.572890440 0.555731090 0.530053150 0.543336640 0.454562030 0.529410080 0.631280400 0.468560480 0.588472440 0.827576210 0.447492160 0.591287490 0.782661090 0.549841750 0.557163950 0.753023800 0.461727620 0.640536010 0.753298290 0.283741050 0.684789960 0.803087990 0.492431510 0.641538280 0.418593560 0.328761820 0.669202680 0.403326230 0.480366090 0.523374460 0.290274160 0.388043750 0.556926730 0.365063530 0.275743420 0.522949850 0.417463010 0.557126020 0.542779680 0.298590740 0.562004950 0.601797470 0.435534450 0.652196550 0.622397280 0.357628510 0.650399400 0.624669080 0.270577270 0.273680240 0.609598830 0.221834890 0.358888530 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) 0.22101322 0.52581201 0.33566182 0.27298897 0.39562668 0.28678565 0.14277536 0.45456727 0.23691068 0.63962175 0.64023556 0.47685081 0.54767900 0.58490630 0.48494665 0.58925960 0.77714475 0.47688401 0.27497093 0.48878928 0.29384783 0.17434837 0.53426780 0.25459331 0.36644176 0.53792650 0.36981095 0.45324352 0.47100274 0.36763769 0.38059343 0.42110581 0.49493869 0.60135903 0.57676211 0.43043972 0.63690616 0.72665146 0.43222081 0.62991871 0.42336995 0.42565469 0.56532745 0.32174531 0.35520507 0.55986241 0.36806995 0.54968484 0.28752249 0.52185013 0.19604665 0.31493819 0.50921785 0.36471567 0.19884771 0.56021981 0.16039607 0.13898971 0.59529254 0.28157166 0.59676710 0.58457868 0.32020287 0.61941744 0.50138672 0.45323141 0.63254850 0.71583337 0.32162938 0.68442611 0.76809993 0.44783974 0.40075030 0.47491288 0.41191157 0.35158098 0.45869321 0.57987762 0.47056518 0.55479084 0.36656212 0.58467784 0.37150340 0.44380107 0.59518545 0.38675608 0.63670565 0.60012735 0.25925715 0.31756273 0.20941296 0.49716928 0.39409372 0.22887498 0.57663110 0.35979528 0.26201881 0.54201263 0.16523752 0.26782922 0.37263045 0.35259826 0.30469548 0.37656169 0.26005354 0.24621159 0.37852455 0.24211150 0.11626609 0.46077013 0.18683449 0.12723627 0.43681882 0.29910550 0.16518189 0.41476299 0.21328391 0.18030558 0.58321756 0.11713529 0.11058706 0.58302449 0.30766296 0.38275639 0.55799617 0.28012142 0.36530344 0.59678046 0.43086510 0.47962957 0.42220186 0.42264975 0.45779866 0.45554972 0.27303492 0.34936089 0.37179885 0.45398120 0.42026574 0.38667907 0.53338231 0.32012124 0.47513822 0.56871977 0.36759042 0.48900702 0.62356215 0.49874990 0.56766610 0.33136682 0.47588734 0.57628018 0.42656040 0.63501536 0.64150542 0.54986283 0.67346013 0.62141585 0.46456905 0.60961814 0.62674308 0.29779455 0.54389926 0.57289044 0.55573109 0.53005315 0.54333664 0.45456203 0.52941008 0.63128040 0.46856048 0.58847244 0.82757621 0.44749216 0.59128749 0.78266109 0.54984175 0.55716395 0.75302380 0.46172762 0.64053601 0.75329829 0.28374105 0.68478996 0.80308799 0.49243151 0.64153828 0.41859356 0.32876182 0.66920268 0.40332623 0.48036609 0.52337446 0.29027416 0.38804375 0.55692673 0.36506353 0.27574342 0.52294985 0.41746301 0.55712602 0.54277968 0.29859074 0.56200495 0.60179747 0.43553445 0.65219655 0.62239728 0.35762851 0.65039940 0.62466908 0.27057727 0.27368024 0.60959883 0.22183489 0.35888853 position of ions in cartesian coordinates (Angst): 6.63039660 10.51624020 5.03492730 8.18966910 7.91253360 4.30178475 4.28326080 9.09134540 3.55366020 19.18865250 12.80471120 7.15276215 16.43037000 11.69812600 7.27419975 17.67778800 15.54289500 7.15326015 8.24912790 9.77578560 4.40771745 5.23045110 10.68535600 3.81889965 10.99325280 10.75853000 5.54716425 13.59730560 9.42005480 5.51456535 11.41780290 8.42211620 7.42408035 18.04077090 11.53524220 6.45659580 19.10718480 14.53302920 6.48331215 18.89756130 8.46739900 6.38482035 16.95982350 6.43490620 5.32807605 16.79587230 7.36139900 8.24527260 8.62567470 10.43700260 2.94069975 9.44814570 10.18435700 5.47073505 5.96543130 11.20439620 2.40594105 4.16969130 11.90585080 4.22357490 17.90301300 11.69157360 4.80304305 18.58252320 10.02773440 6.79847115 18.97645500 14.31666740 4.82444070 20.53278330 15.36199860 6.71759610 12.02250900 9.49825760 6.17867355 10.54742940 9.17386420 8.69816430 14.11695540 11.09581680 5.49843180 17.54033520 7.43006800 6.65701605 17.85556350 7.73512160 9.55058475 18.00382050 5.18514300 4.76344095 6.28238880 9.94338560 5.91140580 6.86624940 11.53262200 5.39692920 7.86056430 10.84025260 2.47856280 8.03487660 7.45260900 5.28897390 9.14086440 7.53123380 3.90080310 7.38634770 7.57049100 3.63167250 3.48798270 9.21540260 2.80251735 3.81708810 8.73637640 4.48658250 4.95545670 8.29525980 3.19925865 5.40916740 11.66435120 1.75702935 3.31761180 11.66048980 4.61494440 11.48269170 11.15992340 4.20182130 10.95910320 11.93560920 6.46297650 14.38888710 8.44403720 6.33974625 13.73395980 9.11099440 4.09552380 10.48082670 7.43597700 6.80971800 12.60797220 7.73358140 8.00073465 9.60363720 9.50276440 8.53079655 11.02771260 9.78014040 9.35343225 14.96249700 11.35332200 4.97050230 14.27662020 11.52560360 6.39840600 19.05046080 12.83010840 8.24794245 20.20380390 12.42831700 6.96853575 18.28854420 12.53486160 4.46691825 16.31697780 11.45780880 8.33596635 15.90159450 10.86673280 6.81843045 15.88230240 12.62560800 7.02840720 17.65417320 16.55152420 6.71238240 17.73862470 15.65322180 8.24762625 16.71491850 15.06047600 6.92591430 19.21608030 15.06596580 4.25611575 20.54369880 16.06175980 7.38647265 19.24614840 8.37187120 4.93142730 20.07608040 8.06652460 7.20549135 15.70123380 5.80548320 5.82065625 16.70780190 7.30127060 4.13615130 15.68849550 8.34926020 8.35689030 16.28339040 5.97181480 8.43007425 18.05392410 8.71068900 9.78294825 18.67191840 7.15257020 9.75599100 18.74007240 5.41154540 4.10520360 18.28796490 4.43669780 5.38332795 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1427 (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) : 0.1453759E+04 (-0.4426577E+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 = 15352.20873206 -Hartree energ DENC = -20863.64527843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73970321 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03556462 eigenvalues EBANDS = -1105.35886194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.75868246 eV energy without entropy = 1453.79424708 energy(sigma->0) = 1453.77053733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223240E+04 (-0.1147725E+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 = 15352.20873206 -Hartree energ DENC = -20863.64527843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73970321 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06253611 eigenvalues EBANDS = -2328.69690164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.51874349 eV energy without entropy = 230.45620738 energy(sigma->0) = 230.49789812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5909639E+03 (-0.5875675E+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 = 15352.20873206 -Hartree energ DENC = -20863.64527843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73970321 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03049668 eigenvalues EBANDS = -2919.62873669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.44513099 eV energy without entropy = -360.47562767 energy(sigma->0) = -360.45529655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7232726E+02 (-0.7204134E+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 = 15352.20873206 -Hartree energ DENC = -20863.64527843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73970321 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03798110 eigenvalues EBANDS = -2991.96348059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.77239047 eV energy without entropy = -432.81037157 energy(sigma->0) = -432.78505084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1642913E+01 (-0.1640120E+01) number of electron 184.0000002 magnetization augmentation part 8.2787311 magnetization Broyden mixing: rms(total) = 0.42760E+01 rms(broyden)= 0.42736E+01 rms(prec ) = 0.44356E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -20863.64527843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73970321 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03838720 eigenvalues EBANDS = -2993.60679968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.41530346 eV energy without entropy = -434.45369066 energy(sigma->0) = -434.42809919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4592864E+02 (-0.1474199E+02) number of electron 184.0000003 magnetization augmentation part 6.3859867 magnetization Broyden mixing: rms(total) = 0.20884E+01 rms(broyden)= 0.20877E+01 rms(prec ) = 0.21268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21292.18371858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.95764928 PAW double counting = 10168.13557506 -10022.65672656 entropy T*S EENTRO = 0.05207620 eigenvalues EBANDS = -2539.24195839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.48666533 eV energy without entropy = -388.53874153 energy(sigma->0) = -388.50402406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3477655E+01 (-0.1346623E+01) number of electron 184.0000003 magnetization augmentation part 6.1004740 magnetization Broyden mixing: rms(total) = 0.10430E+01 rms(broyden)= 0.10428E+01 rms(prec ) = 0.10685E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.2878 1.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21436.25541233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.14316162 PAW double counting = 15133.99957660 -14989.25759392 entropy T*S EENTRO = 0.03992098 eigenvalues EBANDS = -2399.12910065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.00901005 eV energy without entropy = -385.04893102 energy(sigma->0) = -385.02231704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1424721E+01 (-0.2979116E+00) number of electron 184.0000002 magnetization augmentation part 6.1925296 magnetization Broyden mixing: rms(total) = 0.44096E+00 rms(broyden)= 0.44087E+00 rms(prec ) = 0.46001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 2.2246 1.0675 1.0675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21510.90623940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.11802227 PAW double counting = 17397.80939376 -17253.29187635 entropy T*S EENTRO = 0.03886402 eigenvalues EBANDS = -2326.80289083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58428887 eV energy without entropy = -383.62315289 energy(sigma->0) = -383.59724355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5279868E+00 (-0.1391187E+00) number of electron 184.0000002 magnetization augmentation part 6.1670614 magnetization Broyden mixing: rms(total) = 0.13890E+00 rms(broyden)= 0.13875E+00 rms(prec ) = 0.15775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 2.2773 1.1237 0.9285 0.9285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21590.54787518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09255121 PAW double counting = 19051.86027038 -18907.63902674 entropy T*S EENTRO = 0.02623286 eigenvalues EBANDS = -2250.29889229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05630209 eV energy without entropy = -383.08253496 energy(sigma->0) = -383.06504638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1031540E+00 (-0.2020159E-01) number of electron 184.0000003 magnetization augmentation part 6.1571631 magnetization Broyden mixing: rms(total) = 0.10283E+00 rms(broyden)= 0.10274E+00 rms(prec ) = 0.12211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2417 2.2598 1.2411 0.9426 0.9426 0.8224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21610.47479466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65574483 PAW double counting = 19165.14764437 -19020.90701257 entropy T*S EENTRO = 0.05037888 eigenvalues EBANDS = -2230.87554659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95314808 eV energy without entropy = -383.00352696 energy(sigma->0) = -382.96994104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1172098E-01 (-0.1604554E-01) number of electron 184.0000002 magnetization augmentation part 6.1560915 magnetization Broyden mixing: rms(total) = 0.89264E-01 rms(broyden)= 0.89076E-01 rms(prec ) = 0.10396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1583 2.2453 1.4164 1.0159 1.0159 0.6281 0.6281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21622.97233774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87851733 PAW double counting = 19176.22140070 -19031.94160425 entropy T*S EENTRO = 0.04190221 eigenvalues EBANDS = -2218.61974302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94142711 eV energy without entropy = -382.98332932 energy(sigma->0) = -382.95539451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2678728E-01 (-0.1097201E-01) number of electron 184.0000002 magnetization augmentation part 6.1528420 magnetization Broyden mixing: rms(total) = 0.79992E-01 rms(broyden)= 0.79793E-01 rms(prec ) = 0.93921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 2.2802 1.3011 0.9588 0.9588 0.8700 0.5073 0.5073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21633.38870068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09218519 PAW double counting = 19183.73393499 -19039.42956197 entropy T*S EENTRO = 0.04790586 eigenvalues EBANDS = -2208.42084087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91463982 eV energy without entropy = -382.96254568 energy(sigma->0) = -382.93060844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.6620874E-02 (-0.1043800E-01) number of electron 184.0000002 magnetization augmentation part 6.1523941 magnetization Broyden mixing: rms(total) = 0.59611E-01 rms(broyden)= 0.59421E-01 rms(prec ) = 0.73143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0836 2.0849 1.8447 1.1468 1.1468 0.8760 0.6279 0.6279 0.3143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21636.82679982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15713996 PAW double counting = 19191.50113249 -19047.19218112 entropy T*S EENTRO = 0.05150174 eigenvalues EBANDS = -2205.04924985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90801895 eV energy without entropy = -382.95952069 energy(sigma->0) = -382.92518620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1098417E-01 (-0.4478850E-02) number of electron 184.0000001 magnetization augmentation part 6.1535122 magnetization Broyden mixing: rms(total) = 0.84183E-01 rms(broyden)= 0.84087E-01 rms(prec ) = 0.95561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1089 2.3097 2.3097 1.1060 1.1060 0.8003 0.8003 0.7969 0.3758 0.3758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21653.14675723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39451973 PAW double counting = 19169.90309279 -19025.54660360 entropy T*S EENTRO = 0.05777582 eigenvalues EBANDS = -2189.00949994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89703478 eV energy without entropy = -382.95481060 energy(sigma->0) = -382.91629339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.9793699E-02 (-0.2472396E-02) number of electron 184.0000002 magnetization augmentation part 6.1482693 magnetization Broyden mixing: rms(total) = 0.66883E-01 rms(broyden)= 0.66570E-01 rms(prec ) = 0.76244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 2.5654 2.5654 1.0991 1.0991 0.8487 0.8487 0.6421 0.6421 0.3614 0.3614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21666.39784703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60412934 PAW double counting = 19155.78408822 -19011.40180714 entropy T*S EENTRO = 0.04960022 eigenvalues EBANDS = -2175.97584235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88724108 eV energy without entropy = -382.93684131 energy(sigma->0) = -382.90377449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3472614E-02 (-0.3766870E-02) number of electron 184.0000002 magnetization augmentation part 6.1487784 magnetization Broyden mixing: rms(total) = 0.23522E-01 rms(broyden)= 0.23267E-01 rms(prec ) = 0.30749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 2.6767 2.6767 1.1011 1.1011 0.8966 0.6814 0.6814 0.6756 0.6756 0.3541 0.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21674.33346591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71028878 PAW double counting = 19146.02113713 -19001.62364667 entropy T*S EENTRO = 0.05070008 eigenvalues EBANDS = -2168.15921953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88376847 eV energy without entropy = -382.93446855 energy(sigma->0) = -382.90066850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5098809E-02 (-0.9450915E-03) number of electron 184.0000002 magnetization augmentation part 6.1479030 magnetization Broyden mixing: rms(total) = 0.31201E-01 rms(broyden)= 0.31117E-01 rms(prec ) = 0.37541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 3.3880 2.5083 1.2705 1.2705 0.9794 0.9794 0.7493 0.7493 0.6056 0.6056 0.3614 0.3614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21681.11677850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78774290 PAW double counting = 19138.47530618 -18994.07025030 entropy T*S EENTRO = 0.05221365 eigenvalues EBANDS = -2161.46753886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88886728 eV energy without entropy = -382.94108093 energy(sigma->0) = -382.90627183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7815015E-02 (-0.3128336E-03) number of electron 184.0000002 magnetization augmentation part 6.1467953 magnetization Broyden mixing: rms(total) = 0.15651E-01 rms(broyden)= 0.15587E-01 rms(prec ) = 0.19398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2059 3.8881 2.4418 1.9138 1.1327 1.1327 0.9216 0.9216 0.6364 0.6364 0.6660 0.6660 0.3600 0.3600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21691.74791954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88171285 PAW double counting = 19121.79675636 -18977.38126007 entropy T*S EENTRO = 0.05040992 eigenvalues EBANDS = -2150.94681949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89668229 eV energy without entropy = -382.94709222 energy(sigma->0) = -382.91348560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9887208E-02 (-0.6512200E-03) number of electron 184.0000002 magnetization augmentation part 6.1456078 magnetization Broyden mixing: rms(total) = 0.11397E-01 rms(broyden)= 0.11322E-01 rms(prec ) = 0.13582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 4.5833 2.4594 2.2024 1.1247 1.1247 0.9658 0.9658 0.9264 0.6253 0.6253 0.6467 0.6467 0.3600 0.3600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21699.02033056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93526373 PAW double counting = 19116.77425369 -18972.35891780 entropy T*S EENTRO = 0.04971765 eigenvalues EBANDS = -2143.73699388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90656950 eV energy without entropy = -382.95628715 energy(sigma->0) = -382.92314205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8238240E-02 (-0.1805307E-03) number of electron 184.0000002 magnetization augmentation part 6.1455882 magnetization Broyden mixing: rms(total) = 0.18933E-01 rms(broyden)= 0.18914E-01 rms(prec ) = 0.21149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 5.0313 2.4191 2.4191 1.1721 1.1721 0.9809 0.9809 0.9398 0.9398 0.6361 0.6361 0.6354 0.6354 0.3598 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21703.19803074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94685747 PAW double counting = 19110.61194004 -18966.19455451 entropy T*S EENTRO = 0.04926390 eigenvalues EBANDS = -2139.58072156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91480774 eV energy without entropy = -382.96407164 energy(sigma->0) = -382.93122904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5068466E-02 (-0.8852868E-04) number of electron 184.0000002 magnetization augmentation part 6.1460822 magnetization Broyden mixing: rms(total) = 0.51816E-02 rms(broyden)= 0.51035E-02 rms(prec ) = 0.61311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 5.8850 2.7218 2.4623 1.2902 1.2478 1.2478 1.0435 1.0435 0.6370 0.6370 0.8377 0.8377 0.6592 0.6592 0.3598 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21705.04762314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94839359 PAW double counting = 19113.09908666 -18968.68119193 entropy T*S EENTRO = 0.05017169 eigenvalues EBANDS = -2137.73915073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91987621 eV energy without entropy = -382.97004789 energy(sigma->0) = -382.93660010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6097549E-02 (-0.4977238E-04) number of electron 184.0000002 magnetization augmentation part 6.1462014 magnetization Broyden mixing: rms(total) = 0.36826E-02 rms(broyden)= 0.36654E-02 rms(prec ) = 0.43547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 6.7472 2.9591 2.3923 1.7852 1.1868 1.1868 1.0301 1.0301 0.6366 0.6366 0.9282 0.9282 0.8126 0.6449 0.6449 0.3598 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21706.55658725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94427416 PAW double counting = 19117.01512543 -18972.59694779 entropy T*S EENTRO = 0.05028864 eigenvalues EBANDS = -2136.23256460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92597376 eV energy without entropy = -382.97626240 energy(sigma->0) = -382.94273664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3694977E-02 (-0.1959454E-04) number of electron 184.0000002 magnetization augmentation part 6.1459949 magnetization Broyden mixing: rms(total) = 0.23058E-02 rms(broyden)= 0.22954E-02 rms(prec ) = 0.27557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 6.9836 3.4095 2.3344 2.3344 1.2889 1.2889 1.0149 1.0149 0.6364 0.6364 0.9800 0.9800 0.8470 0.8470 0.6450 0.6450 0.3598 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.20184422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93973163 PAW double counting = 19118.87948421 -18974.46094597 entropy T*S EENTRO = 0.05020194 eigenvalues EBANDS = -2135.58673398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92966873 eV energy without entropy = -382.97987067 energy(sigma->0) = -382.94640271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3200931E-02 (-0.1797195E-04) number of electron 184.0000002 magnetization augmentation part 6.1459884 magnetization Broyden mixing: rms(total) = 0.26075E-02 rms(broyden)= 0.26065E-02 rms(prec ) = 0.29412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5198 7.4393 3.8821 2.4054 2.4054 1.4157 1.0362 1.0362 1.1794 1.1794 0.9681 0.9681 0.6364 0.6364 0.8408 0.8408 0.6439 0.6439 0.3598 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.42487485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93220800 PAW double counting = 19121.47471266 -18977.05611651 entropy T*S EENTRO = 0.05026778 eigenvalues EBANDS = -2135.35950441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93286966 eV energy without entropy = -382.98313744 energy(sigma->0) = -382.94962559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1253874E-02 (-0.7064494E-05) number of electron 184.0000002 magnetization augmentation part 6.1459066 magnetization Broyden mixing: rms(total) = 0.88285E-03 rms(broyden)= 0.87786E-03 rms(prec ) = 0.10533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5930 7.9046 4.4552 2.5798 2.5798 1.7174 1.3425 1.0109 1.0109 0.6364 0.6364 1.0774 1.0774 1.0451 1.0451 0.8658 0.8658 0.6448 0.6448 0.3598 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.59327467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93049988 PAW double counting = 19121.60996001 -18977.19143399 entropy T*S EENTRO = 0.05018101 eigenvalues EBANDS = -2135.19049344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93412354 eV energy without entropy = -382.98430454 energy(sigma->0) = -382.95085054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9145651E-03 (-0.5446173E-05) number of electron 184.0000002 magnetization augmentation part 6.1458918 magnetization Broyden mixing: rms(total) = 0.77386E-03 rms(broyden)= 0.76928E-03 rms(prec ) = 0.85245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6141 8.0624 4.9363 2.5841 2.5841 2.1386 1.2131 1.2131 1.0263 1.0263 0.6364 0.6364 1.1199 1.1199 0.9529 0.9529 0.8419 0.8419 0.6446 0.6446 0.3598 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.66636567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92869190 PAW double counting = 19120.58671693 -18976.16821165 entropy T*S EENTRO = 0.05013429 eigenvalues EBANDS = -2135.11644155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93503810 eV energy without entropy = -382.98517239 energy(sigma->0) = -382.95174953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2236990E-03 (-0.5954692E-06) number of electron 184.0000002 magnetization augmentation part 6.1458800 magnetization Broyden mixing: rms(total) = 0.78228E-03 rms(broyden)= 0.78161E-03 rms(prec ) = 0.86977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6505 8.4041 5.1345 2.6958 2.6958 1.8322 1.8322 1.3338 1.3338 1.0154 1.0154 0.6364 0.6364 1.0776 1.0776 0.9098 0.9098 0.8801 0.8801 0.6447 0.6447 0.3598 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.70400533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92907922 PAW double counting = 19120.78683952 -18976.36848645 entropy T*S EENTRO = 0.05012525 eigenvalues EBANDS = -2135.07925168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93526180 eV energy without entropy = -382.98538705 energy(sigma->0) = -382.95197022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1830115E-03 (-0.9695489E-06) number of electron 184.0000002 magnetization augmentation part 6.1459032 magnetization Broyden mixing: rms(total) = 0.30509E-03 rms(broyden)= 0.30364E-03 rms(prec ) = 0.34492E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6462 8.4465 5.5220 2.9006 2.5427 1.9856 1.9856 1.2191 1.2191 1.0267 1.0267 0.6364 0.6364 0.3598 0.3598 1.1293 1.1293 0.9318 0.9318 0.6446 0.6446 0.9289 0.8281 0.8281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.72539566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92879520 PAW double counting = 19120.52424810 -18976.10585507 entropy T*S EENTRO = 0.05015456 eigenvalues EBANDS = -2135.05782959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93544481 eV energy without entropy = -382.98559937 energy(sigma->0) = -382.95216300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5375558E-04 (-0.1813019E-06) number of electron 184.0000002 magnetization augmentation part 6.1458820 magnetization Broyden mixing: rms(total) = 0.22362E-03 rms(broyden)= 0.22337E-03 rms(prec ) = 0.25512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6478 8.4928 5.5724 3.0956 2.5992 2.1333 1.8650 1.3575 1.3575 1.0164 1.0164 1.1914 1.1914 0.6364 0.6364 0.3598 0.3598 0.9589 0.9589 0.6447 0.6447 0.8445 0.8445 0.9424 0.8279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.73353696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92899543 PAW double counting = 19120.54434160 -18976.12598190 entropy T*S EENTRO = 0.05015092 eigenvalues EBANDS = -2135.04990532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93549857 eV energy without entropy = -382.98564949 energy(sigma->0) = -382.95221554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4766998E-04 (-0.1669692E-06) number of electron 184.0000002 magnetization augmentation part 6.1458926 magnetization Broyden mixing: rms(total) = 0.24347E-03 rms(broyden)= 0.24293E-03 rms(prec ) = 0.27309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6744 8.5930 5.8717 3.3363 2.5627 2.2173 2.2173 1.3305 1.3305 1.2650 1.2650 1.0169 1.0169 0.6364 0.6364 0.3598 0.3598 1.1543 0.6447 0.6447 0.9613 0.9613 0.8365 0.8365 0.9029 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.74550033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92905989 PAW double counting = 19120.33420351 -18975.91582146 entropy T*S EENTRO = 0.05015999 eigenvalues EBANDS = -2135.03808551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93554624 eV energy without entropy = -382.98570623 energy(sigma->0) = -382.95226624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2953113E-04 (-0.9892186E-07) number of electron 184.0000002 magnetization augmentation part 6.1458894 magnetization Broyden mixing: rms(total) = 0.19941E-03 rms(broyden)= 0.19924E-03 rms(prec ) = 0.22193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6938 8.7015 6.1448 3.8503 2.4413 2.4413 2.2059 1.3000 1.3000 1.3147 1.3147 1.0125 1.0125 0.6364 0.6364 0.3598 0.3598 1.1980 1.1980 0.6447 0.6447 0.9541 0.9541 0.8457 0.8457 0.8615 0.8615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.75366096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92912566 PAW double counting = 19120.35362313 -18975.93524256 entropy T*S EENTRO = 0.05015405 eigenvalues EBANDS = -2135.03001275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93557577 eV energy without entropy = -382.98572982 energy(sigma->0) = -382.95229379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1532241E-04 (-0.5871964E-07) number of electron 184.0000002 magnetization augmentation part 6.1458827 magnetization Broyden mixing: rms(total) = 0.13921E-03 rms(broyden)= 0.13906E-03 rms(prec ) = 0.15186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7075 8.6837 6.4846 3.9600 2.6401 2.6401 1.9137 1.4928 1.4928 1.2883 1.2883 1.3038 1.3038 1.0152 1.0152 0.6364 0.6364 0.3598 0.3598 0.6447 0.6447 0.9530 0.9530 0.8255 0.8255 0.9450 0.8989 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.76045595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92921506 PAW double counting = 19120.36892414 -18975.95055024 entropy T*S EENTRO = 0.05014795 eigenvalues EBANDS = -2135.02330972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93559109 eV energy without entropy = -382.98573905 energy(sigma->0) = -382.95230708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9061972E-05 (-0.3815777E-07) number of electron 184.0000002 magnetization augmentation part 6.1458827 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.20873206 -Hartree energ DENC = -21707.76275671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92918733 PAW double counting = 19120.40907306 -18975.99070919 entropy T*S EENTRO = 0.05014433 eigenvalues EBANDS = -2135.02097663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93560015 eV energy without entropy = -382.98574449 energy(sigma->0) = -382.95231493 -------------------------------------------------------------------------------------------------------- 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 -57.5493 2 -57.3934 3 -57.9441 4 -57.6115 5 -57.5351 6 -58.0344 7 -93.0261 8 -93.4928 9 -92.9898 10 -92.7331 11 -92.7333 12 -93.1543 13 -93.6000 14 -93.1633 15 -92.8236 16 -92.7878 17 -79.3283 18 -79.6524 19 -80.4084 20 -80.2208 21 -79.6224 22 -79.8902 23 -80.5155 24 -80.3084 25 -71.9696 26 -72.1777 27 -72.1549 28 -71.9549 29 -72.1812 30 -72.3025 31 -41.6687 32 -41.5744 33 -43.3723 34 -41.1918 35 -41.1497 36 -41.2534 37 -41.7416 38 -41.7762 39 -41.7098 40 -44.7275 41 -44.6655 42 -39.6615 43 -39.6822 44 -39.8324 45 -39.8720 46 -39.6524 47 -39.7735 48 -42.9342 49 -42.9501 50 -42.6869 51 -42.9525 52 -41.7996 53 -41.7455 54 -43.5653 55 -41.5604 56 -41.6662 57 -41.6254 58 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-5.8370 2.00006 89 -5.4009 2.05551 90 -5.3931 2.04778 91 -5.3672 2.00729 92 -5.3272 1.88936 93 -0.8341 -0.00000 94 -0.7436 -0.00000 95 -0.4132 -0.00000 96 -0.2764 -0.00000 97 -0.1854 -0.00000 98 -0.1039 -0.00000 99 -0.0278 -0.00000 100 0.0160 -0.00000 101 0.1705 0.00000 102 0.2429 0.00000 103 0.2667 0.00000 104 0.3491 0.00000 105 0.3856 0.00000 106 0.4224 0.00000 107 0.5196 0.00000 108 0.5619 0.00000 109 0.5871 0.00000 110 0.6215 0.00000 111 0.6744 0.00000 112 0.6748 0.00000 113 0.7029 0.00000 114 0.7259 0.00000 115 0.7665 0.00000 116 0.8043 0.00000 117 0.8133 0.00000 118 0.8372 0.00000 119 0.8494 0.00000 120 0.8829 0.00000 121 0.9100 0.00000 122 0.9338 0.00000 123 0.9766 0.00000 124 1.0613 0.00000 125 1.0793 0.00000 126 1.0876 0.00000 127 1.1202 0.00000 128 1.1343 0.00000 129 1.1517 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 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.995 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010 -0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634 total augmentation occupancy for first ion, spin component: 1 7.240 -3.066 0.100 0.202 -0.040 0.015 0.031 -0.006 -3.066 1.326 -0.075 -0.159 0.038 -0.008 -0.017 0.004 0.100 -0.075 1.591 -0.001 -0.004 0.137 -0.003 0.006 0.202 -0.159 -0.001 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.004 0.001 1.599 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 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 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4828.33870 4661.92503 5861.93251 715.06222 -477.15094 1206.07298 Hartree 6771.72931 6795.98834 8140.05106 624.89682 -406.36883 1169.24537 E(xc) -724.39769 -724.82887 -724.69188 0.27629 -0.32145 0.05192 Local -13587.63038-13447.99229-15973.62923 -1334.22613 862.25175 -2378.41832 n-local -64.64954 -62.49994 -63.37860 -1.47912 -0.00638 -3.10966 augment 10.75109 10.14717 10.00610 -0.27566 1.40524 0.05109 Kinetic 2748.93725 2744.34327 2728.49221 -2.92203 21.47907 7.09606 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.1585176 -10.1545308 -8.4550954 1.3324035 1.2884542 0.9894354 in kB -0.7402981 -1.8077066 -1.5051736 0.2371941 0.2293702 0.1761390 external PRESSURE = -1.3510594 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 ----------------------------------------------------------------------------------------------- 0.104E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.116E+01 0.135E+01 0.328E+01 -.349E-04 -.536E-04 0.391E-04 0.637E+02 0.184E+03 0.284E+02 -.634E+02 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-.310E+02 -.567E+02 -.569E+02 0.323E+02 0.633E+02 0.585E+02 -.131E+01 -.673E+01 -.169E+01 -.465E-04 -.258E-03 -.730E-04 -.775E+02 0.576E+02 -.459E+02 0.829E+02 -.615E+02 0.473E+02 -.556E+01 0.403E+01 -.150E+01 -.205E-03 0.137E-03 -.907E-04 -.721E+02 0.121E+02 0.655E+02 0.774E+02 -.105E+02 -.704E+02 -.522E+01 -.160E+01 0.482E+01 -.796E-06 0.339E-04 0.460E-04 -.365E+02 0.844E+02 -.331E+02 0.386E+02 -.901E+02 0.377E+02 -.197E+01 0.545E+01 -.442E+01 -.421E-05 0.626E-04 0.298E-04 ----------------------------------------------------------------------------------------------- 0.330E+02 -.559E+02 -.321E+02 0.583E-12 -.341E-12 0.874E-12 -.330E+02 0.559E+02 0.321E+02 0.196E-02 -.501E-02 0.461E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63040 10.51624 5.03493 0.010045 -0.015977 -0.018587 8.18967 7.91253 4.30178 -0.004116 -0.013463 0.004346 4.28326 9.09135 3.55366 -0.000790 -0.001708 -0.006605 19.18865 12.80471 7.15276 0.448023 0.205637 0.073656 16.43037 11.69813 7.27420 -0.878792 -0.084477 0.297547 17.67779 15.54289 7.15326 0.002988 -0.028030 -0.000349 8.24913 9.77579 4.40772 0.003735 0.022962 0.026190 5.23045 10.68536 3.81890 0.014954 -0.012205 0.021985 10.99325 10.75853 5.54716 -0.070943 0.152831 -0.077236 13.59731 9.42005 5.51457 0.625068 0.782377 0.145535 11.41780 8.42212 7.42408 -0.009565 -0.209851 -0.086231 18.04077 11.53524 6.45660 0.499687 0.147206 -0.258156 19.10718 14.53303 6.48331 -0.007579 0.061434 -0.073363 18.89756 8.46740 6.38482 0.123640 0.040041 -0.054648 16.95982 6.43491 5.32808 -0.109031 0.170861 -0.039832 16.79587 7.36140 8.24527 0.075422 -0.062614 0.186457 8.62567 10.43700 2.94070 -0.013579 -0.000788 -0.035894 9.44815 10.18436 5.47074 -0.078648 -0.019953 0.004463 5.96543 11.20440 2.40594 -0.008406 0.021028 -0.022207 4.16969 11.90585 4.22357 -0.028451 0.014485 0.016870 17.90301 11.69157 4.80304 0.034113 0.143169 0.273318 18.58252 10.02773 6.79847 0.137120 -0.153950 0.011112 18.97645 14.31667 4.82444 0.025240 -0.001984 0.033745 20.53278 15.36200 6.71760 0.030936 -0.000639 -0.034273 12.02251 9.49826 6.17867 -0.490730 -0.191072 0.121863 10.54743 9.17386 8.69816 0.031330 -0.069580 0.015098 14.11696 11.09582 5.49843 0.341825 -0.216415 -0.356200 17.54034 7.43007 6.65702 -0.057611 -0.101269 -0.112574 17.85556 7.73512 9.55058 0.284962 0.062117 0.124361 18.00382 5.18514 4.76344 -0.157407 0.087320 -0.003075 6.28239 9.94339 5.91141 -0.006174 0.000386 0.007424 6.86625 11.53262 5.39693 0.002964 0.007151 0.000343 7.86056 10.84025 2.47856 0.012741 -0.008014 0.007183 8.03488 7.45261 5.28897 -0.005071 -0.007462 0.011124 9.14086 7.53123 3.90080 0.004917 -0.003634 -0.003689 7.38635 7.57049 3.63167 -0.003744 0.002863 -0.003750 3.48798 9.21540 2.80252 -0.000175 0.001496 0.001622 3.81709 8.73638 4.48658 0.001229 0.007904 -0.005718 4.95546 8.29526 3.19926 -0.005819 -0.004469 0.000322 5.40917 11.66435 1.75703 0.006500 -0.005861 0.011270 3.31761 11.66049 4.61494 0.012210 -0.007542 -0.002991 11.48269 11.15992 4.20182 -0.037950 -0.026029 -0.027530 10.95910 11.93561 6.46298 0.011167 -0.010049 0.018828 14.38889 8.44404 6.33975 -0.050599 0.087712 -0.111205 13.73396 9.11099 4.09552 -0.124072 -0.453470 -0.590840 10.48083 7.43598 6.80972 -0.003472 -0.001299 0.040338 12.60797 7.73358 8.00073 -0.010290 0.019985 0.005767 9.60364 9.50276 8.53080 -0.166930 0.055006 -0.018311 11.02771 9.78014 9.35343 0.057313 0.100071 0.123211 14.96250 11.35332 4.97050 -0.372528 -0.249685 -0.305810 14.27662 11.52560 6.39841 -0.443387 0.176269 0.449291 19.05046 12.83011 8.24794 0.018288 -0.017941 -0.042919 20.20380 12.42832 6.96854 0.298152 0.085906 0.020143 18.28854 12.53486 4.46692 -0.129060 -0.159268 0.074255 16.31698 11.45781 8.33597 0.455331 0.322409 0.282322 15.90159 10.86673 6.81843 -0.392761 -0.296904 -0.231675 15.88230 12.62561 7.02841 0.172061 -0.111920 0.133771 17.65417 16.55152 6.71238 0.010515 -0.005156 -0.001772 17.73862 15.65322 8.24763 0.001983 0.004138 -0.005043 16.71492 15.06048 6.92591 0.009297 0.003690 0.000233 19.21608 15.06597 4.25612 -0.004180 -0.007314 -0.001552 20.54370 16.06176 7.38647 0.001262 0.044566 0.031889 19.24615 8.37187 4.93143 -0.015226 -0.007425 0.037508 20.07608 8.06652 7.20549 0.001865 -0.007130 0.005124 15.70123 5.80548 5.82066 0.017551 -0.019256 0.008017 16.70780 7.30127 4.13615 0.021649 -0.048371 0.056208 15.68850 8.34926 8.35689 -0.032478 0.033679 0.015405 16.28339 5.97181 8.43007 -0.003351 0.013016 -0.026447 18.05392 8.71069 9.78295 -0.064357 -0.212556 -0.062787 18.67192 7.15257 9.75599 -0.224971 0.139814 -0.068364 18.74007 5.41155 4.10520 0.129517 0.021172 -0.116063 18.28796 4.43670 5.38333 0.076641 -0.183968 0.107556 ----------------------------------------------------------------------------------- total drift: 0.051543 -0.046629 0.010190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9356001546 eV energy without entropy= -382.9857444893 energy(sigma->0) = -382.95231493 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.674 1.508 0.014 2.195 5 0.678 1.535 0.018 2.231 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.949 9 0.678 0.962 0.268 1.909 10 0.684 0.999 0.242 1.925 11 0.680 0.986 0.239 1.904 12 0.669 0.986 0.353 2.008 13 0.672 0.959 0.318 1.950 14 0.674 0.967 0.276 1.917 15 0.679 0.980 0.236 1.895 16 0.680 0.981 0.238 1.900 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.940 0.010 4.194 22 1.234 2.982 0.005 4.221 23 1.242 2.952 0.010 4.203 24 1.245 2.945 0.010 4.201 25 0.974 2.211 0.006 3.191 26 0.963 2.243 0.014 3.220 27 0.979 2.209 0.015 3.203 28 0.975 2.198 0.006 3.179 29 0.961 2.233 0.014 3.208 30 0.964 2.240 0.014 3.218 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 0.150 0.001 0.000 0.151 45 0.156 0.001 0.000 0.156 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.159 0.004 0.000 0.163 51 0.165 0.004 0.000 0.170 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.162 54 0.147 0.006 0.000 0.153 55 0.162 0.002 0.000 0.164 56 0.165 0.003 0.000 0.168 57 0.161 0.002 0.000 0.163 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 0.151 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 0.151 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.14 55.87 3.06 92.08 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 748.022 User time (sec): 657.637 System time (sec): 90.385 Elapsed time (sec): 747.715 Maximum memory used (kb): 1303520. Average memory used (kb): N/A Minor page faults: 391156 Major page faults: 0 Voluntary context switches: 13472