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 2024.09.28 23:05:58 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.348- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 30 0.616 0.257 0.344- 72 1.02 71 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.140- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.484 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.536 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205088290 0.528703950 0.309851720 0.257052320 0.398552540 0.260993070 0.126855630 0.457487470 0.211095780 0.655102940 0.637088540 0.502830960 0.558512940 0.579402050 0.504005340 0.605164810 0.774214330 0.502710260 0.259015450 0.491737080 0.268021300 0.158379620 0.537220810 0.228870980 0.350487910 0.540940360 0.344071790 0.439664770 0.476468140 0.344841620 0.364855220 0.423816400 0.468515800 0.615613740 0.573259660 0.454933460 0.652753500 0.723758520 0.458023920 0.645913930 0.420651260 0.451302520 0.581044650 0.319242370 0.380900700 0.575933410 0.365150470 0.575845890 0.271647320 0.524922440 0.170258340 0.298996950 0.511992690 0.339012990 0.182884000 0.563006700 0.134567100 0.123040610 0.598382560 0.255729500 0.613330470 0.581540460 0.345286440 0.635306730 0.498516880 0.479193570 0.648413960 0.713002740 0.347514050 0.700362360 0.765104450 0.473649760 0.385233550 0.478010340 0.385692690 0.335726090 0.461639450 0.553915090 0.461635900 0.556169820 0.351015500 0.600591530 0.368468010 0.469465910 0.611137000 0.383926270 0.662886470 0.616069130 0.256556070 0.343652630 0.193478810 0.500103370 0.368335450 0.212915610 0.579534700 0.334036280 0.246083470 0.544932660 0.139507300 0.251904170 0.375588960 0.326858840 0.288784890 0.379544400 0.234204070 0.230286460 0.381439820 0.216291150 0.100338420 0.463662890 0.161046910 0.111324140 0.439730600 0.273276900 0.149269870 0.417690100 0.187472590 0.164411920 0.586121590 0.091350020 0.094670580 0.586007200 0.281820220 0.366871910 0.560893430 0.254168270 0.349347840 0.599773280 0.405135010 0.463677930 0.424051890 0.397467920 0.441772230 0.459148170 0.248070760 0.333357950 0.374649890 0.428241570 0.404306580 0.389575960 0.507810930 0.304099470 0.478109120 0.542974810 0.351735160 0.492008680 0.597920670 0.484498700 0.571123250 0.305031040 0.467462930 0.578346100 0.410986590 0.650967790 0.638650430 0.575933040 0.689162470 0.618303970 0.490395250 0.625646820 0.623921200 0.323459300 0.558684520 0.569449990 0.576102760 0.536450810 0.542467120 0.472193720 0.544087770 0.629385740 0.493137070 0.604412640 0.824633090 0.473325620 0.607223070 0.779724350 0.575644910 0.573095720 0.750034250 0.487504370 0.656470210 0.750393670 0.309570760 0.700710150 0.800153350 0.518274720 0.657469470 0.415587450 0.354564600 0.685107400 0.400265830 0.506101210 0.539265790 0.287238350 0.413790590 0.572873000 0.362112560 0.301327900 0.538738360 0.414550410 0.582118200 0.558715860 0.295743930 0.587635480 0.617710310 0.432507090 0.677829330 0.638148430 0.354802060 0.675974780 0.640696590 0.267616800 0.299385720 0.625626930 0.218792420 0.384876350 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) 0.20508829 0.52870395 0.30985172 0.25705232 0.39855254 0.26099307 0.12685563 0.45748747 0.21109578 0.65510294 0.63708854 0.50283096 0.55851294 0.57940205 0.50400534 0.60516481 0.77421433 0.50271026 0.25901545 0.49173708 0.26802130 0.15837962 0.53722081 0.22887098 0.35048791 0.54094036 0.34407179 0.43966477 0.47646814 0.34484162 0.36485522 0.42381640 0.46851580 0.61561374 0.57325966 0.45493346 0.65275350 0.72375852 0.45802392 0.64591393 0.42065126 0.45130252 0.58104465 0.31924237 0.38090070 0.57593341 0.36515047 0.57584589 0.27164732 0.52492244 0.17025834 0.29899695 0.51199269 0.33901299 0.18288400 0.56300670 0.13456710 0.12304061 0.59838256 0.25572950 0.61333047 0.58154046 0.34528644 0.63530673 0.49851688 0.47919357 0.64841396 0.71300274 0.34751405 0.70036236 0.76510445 0.47364976 0.38523355 0.47801034 0.38569269 0.33572609 0.46163945 0.55391509 0.46163590 0.55616982 0.35101550 0.60059153 0.36846801 0.46946591 0.61113700 0.38392627 0.66288647 0.61606913 0.25655607 0.34365263 0.19347881 0.50010337 0.36833545 0.21291561 0.57953470 0.33403628 0.24608347 0.54493266 0.13950730 0.25190417 0.37558896 0.32685884 0.28878489 0.37954440 0.23420407 0.23028646 0.38143982 0.21629115 0.10033842 0.46366289 0.16104691 0.11132414 0.43973060 0.27327690 0.14926987 0.41769010 0.18747259 0.16441192 0.58612159 0.09135002 0.09467058 0.58600720 0.28182022 0.36687191 0.56089343 0.25416827 0.34934784 0.59977328 0.40513501 0.46367793 0.42405189 0.39746792 0.44177223 0.45914817 0.24807076 0.33335795 0.37464989 0.42824157 0.40430658 0.38957596 0.50781093 0.30409947 0.47810912 0.54297481 0.35173516 0.49200868 0.59792067 0.48449870 0.57112325 0.30503104 0.46746293 0.57834610 0.41098659 0.65096779 0.63865043 0.57593304 0.68916247 0.61830397 0.49039525 0.62564682 0.62392120 0.32345930 0.55868452 0.56944999 0.57610276 0.53645081 0.54246712 0.47219372 0.54408777 0.62938574 0.49313707 0.60441264 0.82463309 0.47332562 0.60722307 0.77972435 0.57564491 0.57309572 0.75003425 0.48750437 0.65647021 0.75039367 0.30957076 0.70071015 0.80015335 0.51827472 0.65746947 0.41558745 0.35456460 0.68510740 0.40026583 0.50610121 0.53926579 0.28723835 0.41379059 0.57287300 0.36211256 0.30132790 0.53873836 0.41455041 0.58211820 0.55871586 0.29574393 0.58763548 0.61771031 0.43250709 0.67782933 0.63814843 0.35480206 0.67597478 0.64069659 0.26761680 0.29938572 0.62562693 0.21879242 0.38487635 position of ions in cartesian coordinates (Angst): 6.15264870 10.57407900 4.64777580 7.71156960 7.97105080 3.91489605 3.80566890 9.14974940 3.16643670 19.65308820 12.74177080 7.54246440 16.75538820 11.58804100 7.56008010 18.15494430 15.48428660 7.54065390 7.77046350 9.83474160 4.02031950 4.75138860 10.74441620 3.43306470 10.51463730 10.81880720 5.16107685 13.18994310 9.52936280 5.17262430 10.94565660 8.47632800 7.02773700 18.46841220 11.46519320 6.82400190 19.58260500 14.47517040 6.87035880 19.37741790 8.41302520 6.76953780 17.43133950 6.38484740 5.71351050 17.27800230 7.30300940 8.63768835 8.14941960 10.49844880 2.55387510 8.96990850 10.23985380 5.08519485 5.48652000 11.26013400 2.01850650 3.69121830 11.96765120 3.83594250 18.39991410 11.63080920 5.17929660 19.05920190 9.97033760 7.18790355 19.45241880 14.26005480 5.21271075 21.01087080 15.30208900 7.10474640 11.55700650 9.56020680 5.78539035 10.07178270 9.23278900 8.30872635 13.84907700 11.12339640 5.26523250 18.01774590 7.36936020 7.04198865 18.33411000 7.67852540 9.94329705 18.48207390 5.13112140 5.15478945 5.80436430 10.00206740 5.52503175 6.38746830 11.59069400 5.01054420 7.38250410 10.89865320 2.09260950 7.55712510 7.51177920 4.90288260 8.66354670 7.59088800 3.51306105 6.90859380 7.62879640 3.24436725 3.01015260 9.27325780 2.41570365 3.33972420 8.79461200 4.09915350 4.47809610 8.35380200 2.81208885 4.93235760 11.72243180 1.37025030 2.84011740 11.72014400 4.22730330 11.00615730 11.21786860 3.81252405 10.48043520 11.99546560 6.07702515 13.91033790 8.48103780 5.96201880 13.25316690 9.18296340 3.72106140 10.00073850 7.49299780 6.42362355 12.12919740 7.79151920 7.61716395 9.12298410 9.56218240 8.14462215 10.55205480 9.84017360 8.96881005 14.53496100 11.42246500 4.57546560 14.02388790 11.56692200 6.16479885 19.52903370 12.77300860 8.63899560 20.67487410 12.36607940 7.35592875 18.76940460 12.47842400 4.85188950 16.76053560 11.38899980 8.64154140 16.09352430 10.84934240 7.08290580 16.32263310 12.58771480 7.39705605 18.13237920 16.49266180 7.09988430 18.21669210 15.59448700 8.63467365 17.19287160 15.00068500 7.31256555 19.69410630 15.00787340 4.64356140 21.02130450 16.00306700 7.77412080 19.72408410 8.31174900 5.31846900 20.55322200 8.00531660 7.59151815 16.17797370 5.74476700 6.20685885 17.18619000 7.24225120 4.51991850 16.16215080 8.29100820 8.73177300 16.76147580 5.91487860 8.81453220 18.53130930 8.65014180 10.16743995 19.14445290 7.09604120 10.13962170 19.22089770 5.35233600 4.49078580 18.76880790 4.37584840 5.77314525 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2391 Maximum index for augmentation-charges 1426 (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) : 0.1447996E+04 (-0.4419270E+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 = 13993.15259507 -Hartree energ DENC = -19511.68759328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77491241 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00803069 eigenvalues EBANDS = -1103.10222154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.99567554 eV energy without entropy = 1447.98764485 energy(sigma->0) = 1447.99299864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223551E+04 (-0.1146956E+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 = 13993.15259507 -Hartree energ DENC = -19511.68759328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77491241 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05691743 eigenvalues EBANDS = -2326.70161274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.44517108 eV energy without entropy = 224.38825365 energy(sigma->0) = 224.42619860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872821E+03 (-0.5841480E+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 = 13993.15259507 -Hartree energ DENC = -19511.68759328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77491241 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03493761 eigenvalues EBANDS = -2913.96170839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.83690439 eV energy without entropy = -362.87184201 energy(sigma->0) = -362.84855027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7061591E+02 (-0.7037779E+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 = 13993.15259507 -Hartree energ DENC = -19511.68759328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77491241 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927729 eigenvalues EBANDS = -2984.58195356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.45280988 eV energy without entropy = -433.49208718 energy(sigma->0) = -433.46590231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584197E+01 (-0.1581600E+01) number of electron 184.0000034 magnetization augmentation part 8.2856429 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -19511.68759328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77491241 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03948181 eigenvalues EBANDS = -2986.16635490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03700670 eV energy without entropy = -435.07648851 energy(sigma->0) = -435.05016730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595160E+02 (-0.1479984E+02) number of electron 184.0000029 magnetization augmentation part 6.3915129 magnetization Broyden mixing: rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -19940.36243379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08151089 PAW double counting = 10121.40638321 -9975.91390989 entropy T*S EENTRO = 0.04940150 eigenvalues EBANDS = -2531.74065879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08540621 eV energy without entropy = -389.13480770 energy(sigma->0) = -389.10187337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3465149E+01 (-0.1346781E+01) number of electron 184.0000029 magnetization augmentation part 6.1003389 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20083.14529745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.28887130 PAW double counting = 15011.73496009 -14866.96298679 entropy T*S EENTRO = 0.02853103 eigenvalues EBANDS = -2392.95863602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62025718 eV energy without entropy = -385.64878821 energy(sigma->0) = -385.62976752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1478137E+01 (-0.2044645E+00) number of electron 184.0000030 magnetization augmentation part 6.1958054 magnetization Broyden mixing: rms(total) = 0.43118E+00 rms(broyden)= 0.43111E+00 rms(prec ) = 0.45064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.2730 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20156.55608580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28779154 PAW double counting = 17236.50510586 -17091.94429060 entropy T*S EENTRO = 0.04409136 eigenvalues EBANDS = -2321.87303345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14212044 eV energy without entropy = -384.18621180 energy(sigma->0) = -384.15681756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5407807E+00 (-0.1556215E+00) number of electron 184.0000029 magnetization augmentation part 6.1673555 magnetization Broyden mixing: rms(total) = 0.13499E+00 rms(broyden)= 0.13483E+00 rms(prec ) = 0.15386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 2.2877 1.1010 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20239.23759747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47890204 PAW double counting = 18917.61388001 -18773.36065658 entropy T*S EENTRO = 0.02718019 eigenvalues EBANDS = -2242.51734855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60133970 eV energy without entropy = -383.62851989 energy(sigma->0) = -383.61039976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5661912E-01 (-0.4151540E-01) number of electron 184.0000028 magnetization augmentation part 6.1598465 magnetization Broyden mixing: rms(total) = 0.98452E-01 rms(broyden)= 0.98302E-01 rms(prec ) = 0.11511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2068 2.3088 1.1171 1.0090 0.7995 0.7995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20255.68658442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.89953300 PAW double counting = 18975.32891785 -18831.04349528 entropy T*S EENTRO = 0.02706682 eigenvalues EBANDS = -2226.46445920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54472057 eV energy without entropy = -383.57178740 energy(sigma->0) = -383.55374285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3886191E-01 (-0.1053025E-01) number of electron 184.0000029 magnetization augmentation part 6.1556762 magnetization Broyden mixing: rms(total) = 0.78498E-01 rms(broyden)= 0.78404E-01 rms(prec ) = 0.95220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2085 2.2419 1.3705 1.1211 1.1211 0.8989 0.4976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20265.59843158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12307736 PAW double counting = 19002.25631688 -18857.94507484 entropy T*S EENTRO = 0.04276140 eigenvalues EBANDS = -2216.77880854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50585867 eV energy without entropy = -383.54862006 energy(sigma->0) = -383.52011247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1401974E-01 (-0.1168043E-01) number of electron 184.0000030 magnetization augmentation part 6.1579780 magnetization Broyden mixing: rms(total) = 0.97717E-01 rms(broyden)= 0.97466E-01 rms(prec ) = 0.11077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1468 1.9987 1.9987 1.0643 1.0643 0.7598 0.7598 0.3818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20281.87418815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37847879 PAW double counting = 18985.75306839 -18841.38175610 entropy T*S EENTRO = 0.04544036 eigenvalues EBANDS = -2200.80718288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49183893 eV energy without entropy = -383.53727929 energy(sigma->0) = -383.50698572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1758965E-01 (-0.1860807E-01) number of electron 184.0000028 magnetization augmentation part 6.1538231 magnetization Broyden mixing: rms(total) = 0.70296E-01 rms(broyden)= 0.69974E-01 rms(prec ) = 0.83224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1139 2.1269 2.1269 1.0615 1.0615 0.8668 0.8668 0.4003 0.4003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20290.46429589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53435080 PAW double counting = 18975.84787428 -18831.45630603 entropy T*S EENTRO = 0.04727408 eigenvalues EBANDS = -2192.37744719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47424928 eV energy without entropy = -383.52152337 energy(sigma->0) = -383.49000731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1263527E-01 (-0.6023358E-02) number of electron 184.0000029 magnetization augmentation part 6.1517970 magnetization Broyden mixing: rms(total) = 0.30312E-01 rms(broyden)= 0.30071E-01 rms(prec ) = 0.41561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 2.6026 2.6026 1.0990 1.0990 0.9229 0.9229 0.8984 0.3864 0.3864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20300.80480058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70598390 PAW double counting = 18968.55811717 -18824.14465880 entropy T*S EENTRO = 0.04569419 eigenvalues EBANDS = -2182.21625056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46161401 eV energy without entropy = -383.50730821 energy(sigma->0) = -383.47684541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2578674E-02 (-0.1401601E-02) number of electron 184.0000029 magnetization augmentation part 6.1499161 magnetization Broyden mixing: rms(total) = 0.26378E-01 rms(broyden)= 0.26326E-01 rms(prec ) = 0.33295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2067 2.7202 2.7202 1.1394 1.1394 1.0583 0.9253 0.9253 0.6473 0.3957 0.3957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20319.06060819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97016174 PAW double counting = 18943.93267894 -18799.48286484 entropy T*S EENTRO = 0.04856902 eigenvalues EBANDS = -2164.26127266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45903534 eV energy without entropy = -383.50760436 energy(sigma->0) = -383.47522501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4209320E-02 (-0.7329105E-03) number of electron 184.0000029 magnetization augmentation part 6.1487997 magnetization Broyden mixing: rms(total) = 0.23946E-01 rms(broyden)= 0.23913E-01 rms(prec ) = 0.29552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 3.0239 2.6388 1.1664 1.1664 0.9544 0.9544 0.9137 0.8265 0.6407 0.3990 0.3990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20325.98652871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04541484 PAW double counting = 18933.52954726 -18789.07431334 entropy T*S EENTRO = 0.05098734 eigenvalues EBANDS = -2157.42265272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46324466 eV energy without entropy = -383.51423200 energy(sigma->0) = -383.48024044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5725004E-02 (-0.5194644E-03) number of electron 184.0000029 magnetization augmentation part 6.1483507 magnetization Broyden mixing: rms(total) = 0.20139E-01 rms(broyden)= 0.20080E-01 rms(prec ) = 0.24499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 3.3855 2.5523 1.2274 1.2274 1.0282 1.0282 1.0616 0.7917 0.7917 0.3987 0.3987 0.4999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20331.38238203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08382757 PAW double counting = 18921.21240047 -18776.75142449 entropy T*S EENTRO = 0.05013710 eigenvalues EBANDS = -2152.07582896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46896966 eV energy without entropy = -383.51910677 energy(sigma->0) = -383.48568203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6089036E-02 (-0.2911713E-03) number of electron 184.0000029 magnetization augmentation part 6.1482487 magnetization Broyden mixing: rms(total) = 0.12289E-01 rms(broyden)= 0.12262E-01 rms(prec ) = 0.15463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2284 3.6227 2.5016 1.3385 1.3385 0.9565 0.9565 0.9900 0.9900 0.9926 0.9926 0.3996 0.3996 0.4906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20336.47090493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12474656 PAW double counting = 18915.25346805 -18770.78925127 entropy T*S EENTRO = 0.04976503 eigenvalues EBANDS = -2147.03718280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47505870 eV energy without entropy = -383.52482373 energy(sigma->0) = -383.49164704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6353788E-02 (-0.2008101E-03) number of electron 184.0000029 magnetization augmentation part 6.1482242 magnetization Broyden mixing: rms(total) = 0.95517E-02 rms(broyden)= 0.95247E-02 rms(prec ) = 0.12241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 4.4089 2.4879 2.1389 0.9731 0.9731 1.1909 1.0817 1.0817 0.8409 0.8409 0.6784 0.3997 0.3997 0.5445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20340.03659738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14794627 PAW double counting = 18915.28715449 -18770.82220234 entropy T*S EENTRO = 0.05037295 eigenvalues EBANDS = -2143.50238715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48141249 eV energy without entropy = -383.53178544 energy(sigma->0) = -383.49820347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8780426E-02 (-0.2199424E-03) number of electron 184.0000029 magnetization augmentation part 6.1475806 magnetization Broyden mixing: rms(total) = 0.14139E-01 rms(broyden)= 0.14091E-01 rms(prec ) = 0.15758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 4.7463 2.4763 2.0313 1.3638 1.1318 1.1318 0.9800 0.9800 0.9216 0.9216 0.8210 0.3999 0.3999 0.5162 0.5162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20345.21310120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17424124 PAW double counting = 18910.92857667 -18766.46319526 entropy T*S EENTRO = 0.04943604 eigenvalues EBANDS = -2138.36045107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49019291 eV energy without entropy = -383.53962895 energy(sigma->0) = -383.50667159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4143802E-02 (-0.6351975E-04) number of electron 184.0000029 magnetization augmentation part 6.1478247 magnetization Broyden mixing: rms(total) = 0.88126E-02 rms(broyden)= 0.88015E-02 rms(prec ) = 0.99786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 5.6315 2.8139 2.6055 1.3851 1.3851 0.9964 0.9964 1.0928 1.0928 1.0509 0.7829 0.7829 0.3997 0.3997 0.4933 0.4933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20346.57786683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17509687 PAW double counting = 18911.56495886 -18767.09842722 entropy T*S EENTRO = 0.05003294 eigenvalues EBANDS = -2137.00243200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49433672 eV energy without entropy = -383.54436966 energy(sigma->0) = -383.51101436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8350426E-02 (-0.9791075E-04) number of electron 184.0000029 magnetization augmentation part 6.1476498 magnetization Broyden mixing: rms(total) = 0.52048E-02 rms(broyden)= 0.51669E-02 rms(prec ) = 0.58702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 6.1862 2.9481 2.4672 1.3795 1.3795 1.0742 1.0742 1.1135 0.9661 0.9661 0.8495 0.7530 0.7530 0.3997 0.3997 0.5081 0.5081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20348.92907759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17535859 PAW double counting = 18918.06502006 -18773.59926000 entropy T*S EENTRO = 0.05029114 eigenvalues EBANDS = -2134.65932000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50268714 eV energy without entropy = -383.55297828 energy(sigma->0) = -383.51945086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1362155E-02 (-0.3535501E-04) number of electron 184.0000029 magnetization augmentation part 6.1478305 magnetization Broyden mixing: rms(total) = 0.38229E-02 rms(broyden)= 0.38092E-02 rms(prec ) = 0.42784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 6.5698 3.1215 2.4265 1.4859 1.4859 1.1262 1.1262 1.1517 0.9908 0.9908 0.8499 0.8499 0.6645 0.6645 0.3998 0.3998 0.5144 0.5144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20349.30134033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17290518 PAW double counting = 18916.86564039 -18772.39873345 entropy T*S EENTRO = 0.04990472 eigenvalues EBANDS = -2134.28672647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50404930 eV energy without entropy = -383.55395402 energy(sigma->0) = -383.52068420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2171425E-02 (-0.9600703E-05) number of electron 184.0000029 magnetization augmentation part 6.1478922 magnetization Broyden mixing: rms(total) = 0.39208E-02 rms(broyden)= 0.39198E-02 rms(prec ) = 0.43289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 7.0551 3.1727 2.3562 1.8421 1.8421 1.0082 1.0082 1.1341 1.1341 1.1289 0.9509 0.7376 0.7376 0.7636 0.7636 0.3998 0.3998 0.5122 0.5122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20349.58013184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16853200 PAW double counting = 18918.16777954 -18773.70036661 entropy T*S EENTRO = 0.04996350 eigenvalues EBANDS = -2134.00629798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50622072 eV energy without entropy = -383.55618422 energy(sigma->0) = -383.52287522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1468639E-02 (-0.4908138E-05) number of electron 184.0000029 magnetization augmentation part 6.1477731 magnetization Broyden mixing: rms(total) = 0.16791E-02 rms(broyden)= 0.16733E-02 rms(prec ) = 0.19349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 7.3703 3.5953 2.2285 2.2285 2.0746 1.0778 1.0778 1.1968 1.0360 1.0360 0.9903 0.9903 0.8077 0.8077 0.7214 0.7214 0.3998 0.3998 0.5132 0.5132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20349.80660852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16684581 PAW double counting = 18918.25379015 -18773.78612634 entropy T*S EENTRO = 0.04999171 eigenvalues EBANDS = -2133.77988283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50768936 eV energy without entropy = -383.55768107 energy(sigma->0) = -383.52435326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1613282E-02 (-0.1038542E-04) number of electron 184.0000029 magnetization augmentation part 6.1476398 magnetization Broyden mixing: rms(total) = 0.17597E-02 rms(broyden)= 0.17485E-02 rms(prec ) = 0.19322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 7.6610 4.0712 2.3916 2.3916 1.6949 1.2914 1.1743 1.1743 1.0521 1.0521 1.0596 0.9205 0.9205 0.7418 0.7418 0.7408 0.7408 0.3998 0.3998 0.5130 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20349.91521690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16356681 PAW double counting = 18918.78916369 -18774.32166283 entropy T*S EENTRO = 0.05008193 eigenvalues EBANDS = -2133.66953601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50930264 eV energy without entropy = -383.55938457 energy(sigma->0) = -383.52599662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5151044E-03 (-0.1771183E-05) number of electron 184.0000029 magnetization augmentation part 6.1476363 magnetization Broyden mixing: rms(total) = 0.87362E-03 rms(broyden)= 0.87238E-03 rms(prec ) = 0.96688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 7.8115 4.0911 2.4396 2.4396 1.6187 1.6187 1.0885 1.0885 1.0893 1.0893 0.9995 0.9995 0.9910 0.7537 0.7366 0.7366 0.7395 0.7395 0.3998 0.3998 0.5132 0.5132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20349.99207840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16265743 PAW double counting = 18918.90751762 -18774.44002167 entropy T*S EENTRO = 0.05004815 eigenvalues EBANDS = -2133.59224154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50981775 eV energy without entropy = -383.55986590 energy(sigma->0) = -383.52650047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.1329528E-03 (-0.4994974E-06) number of electron 184.0000029 magnetization augmentation part 6.1476653 magnetization Broyden mixing: rms(total) = 0.65224E-03 rms(broyden)= 0.65130E-03 rms(prec ) = 0.74720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5737 8.0931 4.4459 2.7436 2.7436 1.9364 1.9364 1.0950 1.0950 1.0488 1.0488 1.0627 1.0627 1.1046 1.1046 0.8852 0.7334 0.7334 0.7479 0.7479 0.3998 0.3998 0.5131 0.5131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20350.02208548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16255304 PAW double counting = 18918.64429520 -18774.17672760 entropy T*S EENTRO = 0.05003946 eigenvalues EBANDS = -2133.56232598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50995070 eV energy without entropy = -383.55999016 energy(sigma->0) = -383.52663052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4552663E-03 (-0.2191919E-05) number of electron 184.0000029 magnetization augmentation part 6.1476515 magnetization Broyden mixing: rms(total) = 0.54343E-03 rms(broyden)= 0.54061E-03 rms(prec ) = 0.59250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5946 8.4969 5.3564 2.9614 2.4513 1.9106 1.9106 1.1251 1.1251 1.0377 1.0377 1.1377 1.1377 1.0646 1.0646 0.9297 0.7297 0.7297 0.7584 0.7584 0.7206 0.3998 0.3998 0.5130 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20350.07911990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16254124 PAW double counting = 18917.75915473 -18773.29169792 entropy T*S EENTRO = 0.05000149 eigenvalues EBANDS = -2133.50558627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51040597 eV energy without entropy = -383.56040746 energy(sigma->0) = -383.52707313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6294516E-04 (-0.3173821E-06) number of electron 184.0000029 magnetization augmentation part 6.1476519 magnetization Broyden mixing: rms(total) = 0.35784E-03 rms(broyden)= 0.35778E-03 rms(prec ) = 0.39350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 8.5009 5.3826 2.8995 2.4844 2.0018 2.0018 1.1686 1.1686 1.2105 1.2105 1.0116 1.0116 0.9795 0.9795 0.8409 0.8409 0.7286 0.7286 0.7738 0.7832 0.7832 0.3998 0.3998 0.5130 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20350.08525546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16229329 PAW double counting = 18917.98709197 -18773.51964742 entropy T*S EENTRO = 0.05001753 eigenvalues EBANDS = -2133.49926949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51046891 eV energy without entropy = -383.56048644 energy(sigma->0) = -383.52714142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3947983E-04 (-0.1433476E-06) number of electron 184.0000029 magnetization augmentation part 6.1476541 magnetization Broyden mixing: rms(total) = 0.29592E-03 rms(broyden)= 0.29532E-03 rms(prec ) = 0.33473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6298 8.6123 5.8281 2.9434 2.6900 2.2722 1.9868 1.9868 1.1507 1.1507 1.0382 1.0382 1.1203 1.1203 0.9879 0.9879 0.9809 0.7290 0.7290 0.8121 0.8121 0.7866 0.7866 0.3998 0.3998 0.5130 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20350.08781927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16222992 PAW double counting = 18918.10768827 -18773.64024762 entropy T*S EENTRO = 0.05003766 eigenvalues EBANDS = -2133.49669801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51050839 eV energy without entropy = -383.56054606 energy(sigma->0) = -383.52718761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6383685E-04 (-0.2499968E-06) number of electron 184.0000029 magnetization augmentation part 6.1476535 magnetization Broyden mixing: rms(total) = 0.23211E-03 rms(broyden)= 0.23123E-03 rms(prec ) = 0.25475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6320 8.7037 5.9797 3.4151 2.6501 2.3138 2.0310 2.0310 1.1816 1.1816 1.0320 1.0320 1.1447 1.1447 0.9868 0.9579 0.9579 0.8664 0.8664 0.7266 0.7266 0.7902 0.7593 0.7593 0.3998 0.3998 0.5130 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20350.09624886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16217570 PAW double counting = 18918.15462399 -18773.68719612 entropy T*S EENTRO = 0.05001590 eigenvalues EBANDS = -2133.48824350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51057223 eV energy without entropy = -383.56058813 energy(sigma->0) = -383.52724420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1502026E-04 (-0.9344013E-07) number of electron 184.0000029 magnetization augmentation part 6.1476575 magnetization Broyden mixing: rms(total) = 0.19599E-03 rms(broyden)= 0.19550E-03 rms(prec ) = 0.21155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6272 8.7024 6.0575 3.4207 2.7079 2.2185 2.2185 2.2146 1.2105 1.2105 1.0408 1.0408 0.9984 0.9984 1.0679 1.0679 0.9941 0.9941 0.9135 0.9135 0.7288 0.7288 0.7751 0.7558 0.7558 0.3998 0.3998 0.5130 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20350.09960723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16218678 PAW double counting = 18918.18296185 -18773.71550887 entropy T*S EENTRO = 0.05001231 eigenvalues EBANDS = -2133.48493275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51058725 eV energy without entropy = -383.56059956 energy(sigma->0) = -383.52725802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7928717E-05 (-0.5103189E-07) number of electron 184.0000029 magnetization augmentation part 6.1476575 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.15259507 -Hartree energ DENC = -20350.09926525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16212881 PAW double counting = 18918.19183410 -18773.72437171 entropy T*S EENTRO = 0.05001010 eigenvalues EBANDS = -2133.48523190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51059518 eV energy without entropy = -383.56060528 energy(sigma->0) = -383.52726521 -------------------------------------------------------------------------------------------------------- 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 -57.5905 2 -57.4300 3 -57.9700 4 -57.6520 5 -57.5663 6 -58.0260 7 -93.0738 8 -93.5274 9 -93.0569 10 -92.7907 11 -92.7788 12 -93.1751 13 -93.5792 14 -93.1361 15 -92.8296 16 -92.7940 17 -79.3743 18 -79.7154 19 -80.4344 20 -80.2507 21 -79.5005 22 -79.8112 23 -80.4994 24 -80.3030 25 -71.9806 26 -72.2319 27 -72.2519 28 -71.9438 29 -72.1568 30 -72.3355 31 -41.7068 32 -41.6124 33 -43.4165 34 -41.2251 35 -41.1783 36 -41.2864 37 -41.7676 38 -41.8016 39 -41.7376 40 -44.7590 41 -44.6944 42 -39.7617 43 -39.7363 44 -39.6981 45 -39.7677 46 -39.7246 47 -39.8100 48 -42.9231 49 -42.9439 50 -42.9180 51 -42.9607 52 -41.7662 53 -41.6823 54 -43.5326 55 -41.3807 56 -41.3148 57 -41.4553 58 -41.8228 59 -41.8512 60 -41.7983 61 -44.8229 62 -44.7426 63 -39.9187 64 -39.8427 65 -39.8480 66 -39.8349 67 -39.7389 68 -39.8004 69 -42.9162 70 -42.9178 71 -43.0373 72 -43.0605 E-fermi : -5.1883 XC(G=0): -1.0368 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0634 2.00000 2 -25.0111 2.00000 3 -24.5182 2.00000 4 -24.4555 2.00000 5 -24.1554 2.00000 6 -24.0661 2.00000 7 -23.6456 2.00000 8 -23.5339 2.00000 9 -20.5226 2.00000 10 -20.5093 2.00000 11 -20.3353 2.00000 12 -20.3224 2.00000 13 -19.5574 2.00000 14 -19.5373 2.00000 15 -17.2979 2.00000 16 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0.032 -0.006 -3.069 1.328 -0.077 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5045.12532 3706.34889 5241.66549 607.25411 -453.95151 1367.40222 Hartree 7036.35981 5836.37736 7477.37906 508.35228 -381.11286 1322.04840 E(xc) -723.81113 -724.05016 -723.86063 0.27926 -0.29746 -0.09908 Local -14073.24018-11531.79346-14686.06983 -1107.57733 813.39771 -2691.30073 n-local -65.29978 -62.99154 -64.64153 -0.00685 -0.28576 -1.27585 augment 10.96647 10.20969 10.07168 -0.36738 1.46580 -0.05674 Kinetic 2745.95742 2742.06331 2721.45017 -7.74853 20.71549 3.29698 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1793272 -11.0731630 -11.2428437 0.1855641 -0.0685862 0.0152065 in kB -1.9901405 -1.9712412 -2.0014477 0.0330341 -0.0122097 0.0027071 external PRESSURE = -1.9876098 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.497E-13 -.512E-12 0.711E-13 -.393E+02 0.585E+02 0.319E+02 0.369E-02 -.359E-02 0.274E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15265 10.57408 4.64778 -0.005695 0.006384 -0.006181 7.71157 7.97105 3.91490 0.007853 0.000923 0.001329 3.80567 9.14975 3.16644 -0.000427 -0.002585 0.001299 19.65309 12.74177 7.54246 -0.004239 0.006450 0.008050 16.75539 11.58804 7.56008 0.005814 0.013273 -0.004248 18.15494 15.48429 7.54065 -0.002622 -0.005793 0.004413 7.77046 9.83474 4.02032 0.004113 0.006349 0.005352 4.75139 10.74442 3.43306 -0.002889 -0.001970 -0.002189 10.51464 10.81881 5.16108 -0.000448 -0.004776 0.003092 13.18994 9.52936 5.17262 -0.002377 -0.012145 -0.001512 10.94566 8.47633 7.02774 0.000720 0.002487 -0.003899 18.46841 11.46519 6.82400 -0.003670 -0.000770 0.002984 19.58261 14.47517 6.87036 -0.017690 -0.013622 -0.013555 19.37742 8.41303 6.76954 0.011666 0.005873 0.011186 17.43134 6.38485 5.71351 -0.002062 0.014871 0.007694 17.27800 7.30301 8.63769 0.014446 0.006673 0.043976 8.14942 10.49845 2.55388 -0.004539 -0.013799 0.004964 8.96991 10.23985 5.08519 0.004374 -0.002627 -0.007700 5.48652 11.26013 2.01851 0.000737 -0.009437 0.005914 3.69122 11.96765 3.83594 0.009879 0.000981 0.002230 18.39991 11.63081 5.17930 -0.002557 0.018157 -0.003893 19.05920 9.97034 7.18790 0.008736 -0.002671 -0.000885 19.45242 14.26005 5.21271 0.003566 0.003625 0.005466 21.01087 15.30209 7.10475 0.007733 0.016807 0.002874 11.55701 9.56021 5.78539 -0.000691 0.005964 0.002227 10.07178 9.23279 8.30873 -0.011747 -0.009349 -0.008746 13.84908 11.12340 5.26523 -0.003135 0.005099 0.021441 18.01775 7.36936 7.04199 0.002650 -0.008942 -0.031514 18.33411 7.67853 9.94330 -0.019769 -0.020835 -0.022339 18.48207 5.13112 5.15479 0.007892 0.004826 -0.023241 5.80436 10.00207 5.52503 -0.000552 -0.002017 -0.001652 6.38747 11.59069 5.01054 0.005336 0.004186 -0.004359 7.38250 10.89865 2.09261 0.000564 0.003458 -0.007198 7.55713 7.51178 4.90288 -0.001420 -0.004699 -0.003921 8.66355 7.59089 3.51306 -0.008898 -0.001025 0.007154 6.90859 7.62880 3.24437 -0.002934 0.001235 0.000972 3.01015 9.27326 2.41570 -0.001997 0.003749 -0.002877 3.33972 8.79461 4.09915 -0.002944 0.001750 0.000219 4.47810 8.35380 2.81209 -0.001612 -0.000296 0.000308 4.93236 11.72243 1.37025 -0.009317 0.005112 -0.004522 2.84012 11.72014 4.22730 -0.008694 -0.005135 0.006640 11.00616 11.21787 3.81252 0.001172 0.003090 0.004338 10.48044 11.99547 6.07703 0.001433 0.002602 0.001355 13.91034 8.48104 5.96202 -0.003747 0.001761 -0.007125 13.25317 9.18296 3.72106 -0.001231 -0.004332 -0.002727 10.00074 7.49300 6.42362 0.007370 0.005573 0.000934 12.12920 7.79152 7.61716 0.006371 -0.003826 -0.000110 9.12298 9.56218 8.14462 0.004018 -0.003070 -0.000477 10.55205 9.84017 8.96881 -0.002040 0.007947 0.004315 14.53496 11.42246 4.57547 0.006488 0.000644 -0.002725 14.02389 11.56692 6.16480 -0.007851 -0.008453 -0.031708 19.52903 12.77301 8.63900 0.004414 -0.001531 -0.009211 20.67487 12.36608 7.35593 0.008557 0.004876 -0.002274 18.76940 12.47842 4.85189 -0.007521 -0.015444 0.005693 16.76054 11.38900 8.64154 -0.005174 0.001505 0.025472 16.09352 10.84934 7.08291 0.011429 -0.006096 0.007757 16.32263 12.58771 7.39706 0.002811 -0.008789 0.004543 18.13238 16.49266 7.09988 -0.000749 0.006926 -0.003771 18.21669 15.59449 8.63467 -0.001872 0.003680 0.004245 17.19287 15.00068 7.31257 0.006662 0.005929 0.002635 19.69411 15.00787 4.64356 0.000872 -0.003435 0.000005 21.02130 16.00307 7.77412 0.000559 -0.002385 -0.005228 19.72408 8.31175 5.31847 -0.002145 0.000451 0.000162 20.55322 8.00532 7.59152 0.000147 0.001403 0.000703 16.17797 5.74477 6.20686 0.004320 0.006460 -0.003114 17.18619 7.24225 4.51992 0.001523 -0.000774 0.002200 16.16215 8.29101 8.73177 -0.002793 -0.006258 0.000961 16.76148 5.91488 8.81453 0.004581 -0.007550 -0.002482 18.53131 8.65014 10.16744 0.002731 0.013202 -0.000374 19.14445 7.09604 10.13962 0.003374 0.003754 0.003297 19.22090 5.35234 4.49079 -0.014141 -0.002008 0.003763 18.76881 4.37585 5.77315 -0.002722 -0.011593 0.003597 ----------------------------------------------------------------------------------- total drift: -0.017063 -0.013720 0.027531 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5105951788 eV energy without entropy= -383.5606052783 energy(sigma->0) = -383.52726521 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 699.267 User time (sec): 624.705 System time (sec): 74.562 Elapsed time (sec): 700.384 Maximum memory used (kb): 1304688. Average memory used (kb): N/A Minor page faults: 387777 Major page faults: 0 Voluntary context switches: 11938