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 03:24:56 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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.550 0.582 0.491- 56 1.10 55 1.10 57 1.11 12 1.86 6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.360- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.606 0.576 0.439- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.570 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.152- 40 0.97 8 1.68 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.602 0.584 0.329- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.330- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.73 27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76 29 0.601 0.386 0.645- 69 1.02 70 1.02 16 1.72 30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.224 0.578 0.351- 1 1.10 33 0.257 0.543 0.157- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.205- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.423 0.414- 10 1.50 45 0.452 0.456 0.264- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.494 0.568 0.321- 27 1.02 51 0.474 0.577 0.423- 27 1.02 52 0.640 0.641 0.559- 4 1.10 53 0.679 0.621 0.473- 4 1.10 54 0.615 0.626 0.306- 21 0.98 55 0.550 0.573 0.563- 5 1.10 56 0.530 0.543 0.459- 5 1.10 57 0.534 0.631 0.477- 5 1.11 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.558- 6 1.10 60 0.562 0.752 0.470- 6 1.10 61 0.646 0.752 0.292- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.337- 14 1.49 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.284- 15 1.49 67 0.528 0.417 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.368- 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) 0.215672680 0.526770910 0.326887490 0.267645020 0.396584710 0.278194190 0.137407500 0.455522300 0.228159250 0.645256970 0.639425190 0.485682620 0.550083340 0.581977150 0.490930770 0.594595500 0.776148280 0.485531250 0.269586290 0.489767490 0.285098440 0.168982730 0.535218760 0.245943810 0.360963920 0.539114690 0.361109910 0.449268210 0.474008400 0.360068810 0.375270750 0.421719920 0.485933570 0.606143700 0.575673980 0.438859270 0.642249280 0.725851870 0.440740720 0.635399050 0.422402040 0.434131010 0.570491430 0.321071870 0.363726830 0.565257750 0.367033710 0.558674290 0.282148000 0.522664930 0.187172460 0.309470210 0.510241580 0.355995430 0.193481490 0.561250610 0.151764280 0.133600420 0.596238330 0.273007700 0.602255910 0.583719230 0.329074010 0.625062180 0.500411990 0.462026190 0.638065080 0.714815710 0.330281000 0.689774500 0.767234800 0.456528620 0.395362540 0.475785470 0.402895130 0.346186620 0.459658810 0.571289150 0.468716850 0.555380420 0.362490900 0.590043640 0.370466240 0.452600330 0.600639070 0.385855180 0.645451050 0.605445680 0.258383120 0.326302730 0.204050520 0.498177650 0.385365740 0.223521270 0.577612470 0.351017050 0.256666360 0.543000460 0.156515720 0.262468400 0.373553540 0.344004800 0.299355960 0.377523650 0.251416870 0.240859060 0.379544800 0.233482600 0.110884160 0.461769150 0.178129480 0.121870720 0.437842780 0.290387180 0.159798100 0.415682830 0.204578740 0.174935920 0.584220610 0.108489490 0.105196470 0.583901460 0.299069960 0.377398270 0.558987300 0.271309700 0.359953740 0.597882630 0.422366230 0.474240360 0.422993040 0.413945440 0.452117440 0.455781250 0.263579650 0.343914470 0.372646040 0.445440510 0.414921250 0.387634610 0.524853060 0.314614640 0.476187650 0.560056960 0.362239830 0.490160850 0.615101060 0.494260440 0.568311480 0.321105830 0.473629020 0.576927210 0.423218020 0.640473320 0.640551730 0.558609430 0.679243710 0.620659400 0.473346250 0.614915040 0.625662570 0.306464900 0.549519090 0.572522480 0.563006350 0.530107830 0.542748490 0.459067260 0.534300810 0.630915850 0.477248170 0.593836920 0.826572870 0.456161930 0.596660240 0.781692790 0.558475520 0.562496620 0.752063370 0.470424990 0.645915550 0.752306870 0.292362730 0.690123940 0.802184230 0.501182730 0.646882020 0.417590450 0.337476830 0.674610890 0.402284830 0.489094330 0.528745640 0.289247360 0.396751740 0.562322000 0.364072340 0.284364400 0.528153890 0.416503450 0.565571150 0.548153860 0.297629020 0.570642620 0.607074790 0.434494070 0.660836560 0.627639720 0.356674370 0.659001820 0.630081280 0.269558280 0.282172220 0.614997990 0.220628970 0.367560880 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) 0.21567268 0.52677091 0.32688749 0.26764502 0.39658471 0.27819419 0.13740750 0.45552230 0.22815925 0.64525697 0.63942519 0.48568262 0.55008334 0.58197715 0.49093077 0.59459550 0.77614828 0.48553125 0.26958629 0.48976749 0.28509844 0.16898273 0.53521876 0.24594381 0.36096392 0.53911469 0.36110991 0.44926821 0.47400840 0.36006881 0.37527075 0.42171992 0.48593357 0.60614370 0.57567398 0.43885927 0.64224928 0.72585187 0.44074072 0.63539905 0.42240204 0.43413101 0.57049143 0.32107187 0.36372683 0.56525775 0.36703371 0.55867429 0.28214800 0.52266493 0.18717246 0.30947021 0.51024158 0.35599543 0.19348149 0.56125061 0.15176428 0.13360042 0.59623833 0.27300770 0.60225591 0.58371923 0.32907401 0.62506218 0.50041199 0.46202619 0.63806508 0.71481571 0.33028100 0.68977450 0.76723480 0.45652862 0.39536254 0.47578547 0.40289513 0.34618662 0.45965881 0.57128915 0.46871685 0.55538042 0.36249090 0.59004364 0.37046624 0.45260033 0.60063907 0.38585518 0.64545105 0.60544568 0.25838312 0.32630273 0.20405052 0.49817765 0.38536574 0.22352127 0.57761247 0.35101705 0.25666636 0.54300046 0.15651572 0.26246840 0.37355354 0.34400480 0.29935596 0.37752365 0.25141687 0.24085906 0.37954480 0.23348260 0.11088416 0.46176915 0.17812948 0.12187072 0.43784278 0.29038718 0.15979810 0.41568283 0.20457874 0.17493592 0.58422061 0.10848949 0.10519647 0.58390146 0.29906996 0.37739827 0.55898730 0.27130970 0.35995374 0.59788263 0.42236623 0.47424036 0.42299304 0.41394544 0.45211744 0.45578125 0.26357965 0.34391447 0.37264604 0.44544051 0.41492125 0.38763461 0.52485306 0.31461464 0.47618765 0.56005696 0.36223983 0.49016085 0.61510106 0.49426044 0.56831148 0.32110583 0.47362902 0.57692721 0.42321802 0.64047332 0.64055173 0.55860943 0.67924371 0.62065940 0.47334625 0.61491504 0.62566257 0.30646490 0.54951909 0.57252248 0.56300635 0.53010783 0.54274849 0.45906726 0.53430081 0.63091585 0.47724817 0.59383692 0.82657287 0.45616193 0.59666024 0.78169279 0.55847552 0.56249662 0.75206337 0.47042499 0.64591555 0.75230687 0.29236273 0.69012394 0.80218423 0.50118273 0.64688202 0.41759045 0.33747683 0.67461089 0.40228483 0.48909433 0.52874564 0.28924736 0.39675174 0.56232200 0.36407234 0.28436440 0.52815389 0.41650345 0.56557115 0.54815386 0.29762902 0.57064262 0.60707479 0.43449407 0.66083656 0.62763972 0.35667437 0.65900182 0.63008128 0.26955828 0.28217222 0.61499799 0.22062897 0.36756088 position of ions in cartesian coordinates (Angst): 6.47018040 10.53541820 4.90331235 8.02935060 7.93169420 4.17291285 4.12222500 9.11044600 3.42238875 19.35770910 12.78850380 7.28523930 16.50250020 11.63954300 7.36396155 17.83786500 15.52296560 7.28296875 8.08758870 9.79534980 4.27647660 5.06948190 10.70437520 3.68915715 10.82891760 10.78229380 5.41664865 13.47804630 9.48016800 5.40103215 11.25812250 8.43439840 7.28900355 18.18431100 11.51347960 6.58288905 19.26747840 14.51703740 6.61111080 19.06197150 8.44804080 6.51196515 17.11474290 6.42143740 5.45590245 16.95773250 7.34067420 8.38011435 8.46444000 10.45329860 2.80758690 9.28410630 10.20483160 5.33993145 5.80444470 11.22501220 2.27646420 4.00801260 11.92476660 4.09511550 18.06767730 11.67438460 4.93611015 18.75186540 10.00823980 6.93039285 19.14195240 14.29631420 4.95421500 20.69323500 15.34469600 6.84792930 11.86087620 9.51570940 6.04342695 10.38559860 9.19317620 8.56933725 14.06150550 11.10760840 5.43736350 17.70130920 7.40932480 6.78900495 18.01917210 7.71710360 9.68176575 18.16337040 5.16766240 4.89454095 6.12151560 9.96355300 5.78048610 6.70563810 11.55224940 5.26525575 7.69999080 10.86000920 2.34773580 7.87405200 7.47107080 5.16007200 8.98067880 7.55047300 3.77125305 7.22577180 7.59089600 3.50223900 3.32652480 9.23538300 2.67194220 3.65612160 8.75685560 4.35580770 4.79394300 8.31365660 3.06868110 5.24807760 11.68441220 1.62734235 3.15589410 11.67802920 4.48604940 11.32194810 11.17974600 4.06964550 10.79861220 11.95765260 6.33549345 14.22721080 8.45986080 6.20918160 13.56352320 9.11562500 3.95369475 10.31743410 7.45292080 6.68160765 12.44763750 7.75269220 7.87279590 9.43843920 9.52375300 8.40085440 10.86719490 9.80321700 9.22651590 14.82781320 11.36622960 4.81658745 14.20887060 11.53854420 6.34827030 19.21419960 12.81103460 8.37914145 20.37731130 12.41318800 7.10019375 18.44745120 12.51325140 4.59697350 16.48557270 11.45044960 8.44509525 15.90323490 10.85496980 6.88600890 16.02902430 12.61831700 7.15872255 17.81510760 16.53145740 6.84242895 17.89980720 15.63385580 8.37713280 16.87489860 15.04126740 7.05637485 19.37746650 15.04613740 4.38544095 20.70371820 16.04368460 7.51774095 19.40646060 8.35180900 5.06215245 20.23832670 8.04569660 7.33641495 15.86236920 5.78494720 5.95127610 16.86966000 7.28144680 4.26546600 15.84461670 8.33006900 8.48356725 16.44461580 5.95258040 8.55963930 18.21224370 8.68988140 9.91254840 18.82919160 7.13348740 9.88502730 18.90243840 5.39116560 4.23258330 18.44993970 4.41257940 5.51341320 -------------------------------------------------------------------------------------------------------- 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 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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 2394 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) : 0.1450514E+04 (-0.4422225E+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 = 14848.22028729 -Hartree energ DENC = -20364.79299516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19343531 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00141646 eigenvalues EBANDS = -1102.95829045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.51380563 eV energy without entropy = 1450.51238917 energy(sigma->0) = 1450.51333348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223084E+04 (-0.1146802E+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 = 14848.22028729 -Hartree energ DENC = -20364.79299516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19343531 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05692731 eigenvalues EBANDS = -2326.09778313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.42982380 eV energy without entropy = 227.37289649 energy(sigma->0) = 227.41084803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5928350E+03 (-0.5895423E+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 = 14848.22028729 -Hartree energ DENC = -20364.79299516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19343531 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03126022 eigenvalues EBANDS = -2918.90708169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.40514185 eV energy without entropy = -365.43640207 energy(sigma->0) = -365.41556192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6780335E+02 (-0.6754890E+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 = 14848.22028729 -Hartree energ DENC = -20364.79299516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19343531 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03919762 eigenvalues EBANDS = -2986.71837406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.20849682 eV energy without entropy = -433.24769444 energy(sigma->0) = -433.22156269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1485611E+01 (-0.1483137E+01) number of electron 183.9999979 magnetization augmentation part 8.2847989 magnetization Broyden mixing: rms(total) = 0.42638E+01 rms(broyden)= 0.42614E+01 rms(prec ) = 0.44236E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -20364.79299516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19343531 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03961396 eigenvalues EBANDS = -2988.20440136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.69410777 eV energy without entropy = -434.73372173 energy(sigma->0) = -434.70731243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4580759E+02 (-0.1483167E+02) number of electron 183.9999983 magnetization augmentation part 6.3872701 magnetization Broyden mixing: rms(total) = 0.20809E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -20793.01156758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.44258563 PAW double counting = 10130.63579516 -9985.14716336 entropy T*S EENTRO = 0.04450048 eigenvalues EBANDS = -2534.31265612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.88651291 eV energy without entropy = -388.93101339 energy(sigma->0) = -388.90134641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3433443E+01 (-0.1315342E+01) number of electron 183.9999985 magnetization augmentation part 6.0978861 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -20935.52573978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.59554466 PAW double counting = 15033.28856669 -14888.51922155 entropy T*S EENTRO = 0.02719894 eigenvalues EBANDS = -2395.78141174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.45306990 eV energy without entropy = -385.48026884 energy(sigma->0) = -385.46213621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1471548E+01 (-0.1930664E+00) number of electron 183.9999985 magnetization augmentation part 6.1921735 magnetization Broyden mixing: rms(total) = 0.43161E+00 rms(broyden)= 0.43155E+00 rms(prec ) = 0.45131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 2.2455 1.0675 1.0675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21009.51927723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.58143835 PAW double counting = 17270.53434387 -17125.97846224 entropy T*S EENTRO = 0.05323154 eigenvalues EBANDS = -2324.11478877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.98152159 eV energy without entropy = -384.03475313 energy(sigma->0) = -383.99926544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5271980E+00 (-0.1221385E+00) number of electron 183.9999985 magnetization augmentation part 6.1680771 magnetization Broyden mixing: rms(total) = 0.11252E+00 rms(broyden)= 0.11235E+00 rms(prec ) = 0.13281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 2.3322 1.0672 1.0672 0.8064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21091.57955311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61518236 PAW double counting = 18914.95389545 -18770.69480351 entropy T*S EENTRO = 0.03051316 eigenvalues EBANDS = -2245.24155086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45432362 eV energy without entropy = -383.48483678 energy(sigma->0) = -383.46449467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6935415E-01 (-0.2135664E-01) number of electron 183.9999986 magnetization augmentation part 6.1567401 magnetization Broyden mixing: rms(total) = 0.96339E-01 rms(broyden)= 0.96214E-01 rms(prec ) = 0.11257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 2.3064 1.1382 0.8761 0.8761 0.6167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21112.62670658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26501867 PAW double counting = 19049.41407878 -18905.14470310 entropy T*S EENTRO = 0.03775778 eigenvalues EBANDS = -2224.79240790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38496947 eV energy without entropy = -383.42272725 energy(sigma->0) = -383.39755539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2398973E-01 (-0.1279801E-01) number of electron 183.9999985 magnetization augmentation part 6.1524356 magnetization Broyden mixing: rms(total) = 0.86877E-01 rms(broyden)= 0.86707E-01 rms(prec ) = 0.10399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1725 2.2563 1.3323 1.0826 1.0826 0.9165 0.3648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21120.17369543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38122485 PAW double counting = 19037.09035066 -18892.78827803 entropy T*S EENTRO = 0.05118799 eigenvalues EBANDS = -2217.38376265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36097974 eV energy without entropy = -383.41216773 energy(sigma->0) = -383.37804240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1853412E-01 (-0.1239952E-01) number of electron 183.9999985 magnetization augmentation part 6.1534097 magnetization Broyden mixing: rms(total) = 0.11471E+00 rms(broyden)= 0.11440E+00 rms(prec ) = 0.12996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1020 2.0845 1.8673 1.0709 1.0709 0.6249 0.6249 0.3709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21133.87308568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59015791 PAW double counting = 19021.81279294 -18877.45562673 entropy T*S EENTRO = 0.05520869 eigenvalues EBANDS = -2203.93388564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34244562 eV energy without entropy = -383.39765431 energy(sigma->0) = -383.36084852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2367156E-01 (-0.2502488E-01) number of electron 183.9999985 magnetization augmentation part 6.1546470 magnetization Broyden mixing: rms(total) = 0.49836E-01 rms(broyden)= 0.49389E-01 rms(prec ) = 0.64311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 2.3168 2.3168 1.0905 1.0905 0.8021 0.8021 0.3929 0.3929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21143.31537939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74838033 PAW double counting = 19013.30516197 -18868.92343569 entropy T*S EENTRO = 0.05436413 eigenvalues EBANDS = -2194.64985830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31877406 eV energy without entropy = -383.37313818 energy(sigma->0) = -383.33689543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8437246E-02 (-0.2437028E-02) number of electron 183.9999985 magnetization augmentation part 6.1491713 magnetization Broyden mixing: rms(total) = 0.69918E-01 rms(broyden)= 0.69732E-01 rms(prec ) = 0.79997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0835 2.4810 2.4810 1.0962 1.0962 0.8211 0.5680 0.5680 0.3925 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21160.34394460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04328994 PAW double counting = 19013.13373809 -18868.71991747 entropy T*S EENTRO = 0.04910625 eigenvalues EBANDS = -2177.93460191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31033681 eV energy without entropy = -383.35944306 energy(sigma->0) = -383.32670556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4931027E-02 (-0.3185598E-02) number of electron 183.9999985 magnetization augmentation part 6.1476213 magnetization Broyden mixing: rms(total) = 0.48933E-01 rms(broyden)= 0.48762E-01 rms(prec ) = 0.57790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 2.7236 2.7236 1.1332 1.1332 1.0119 0.7818 0.7818 0.3426 0.3245 0.3245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21165.98287699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12280197 PAW double counting = 19005.56829761 -18861.14042646 entropy T*S EENTRO = 0.05069754 eigenvalues EBANDS = -2172.38589233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30540579 eV energy without entropy = -383.35610333 energy(sigma->0) = -383.32230497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9441668E-03 (-0.1154816E-02) number of electron 183.9999985 magnetization augmentation part 6.1471083 magnetization Broyden mixing: rms(total) = 0.22370E-01 rms(broyden)= 0.22328E-01 rms(prec ) = 0.28976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 3.1358 2.5513 1.2528 1.2528 0.8770 0.8770 0.9579 0.7908 0.3409 0.3409 0.3373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21177.73419920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26541512 PAW double counting = 18983.98018546 -18839.53432208 entropy T*S EENTRO = 0.04970448 eigenvalues EBANDS = -2160.79512662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30634995 eV energy without entropy = -383.35605443 energy(sigma->0) = -383.32291811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9191196E-02 (-0.4435057E-03) number of electron 183.9999985 magnetization augmentation part 6.1467647 magnetization Broyden mixing: rms(total) = 0.10234E-01 rms(broyden)= 0.10166E-01 rms(prec ) = 0.15701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 4.0135 2.4810 1.5416 1.5416 1.0464 1.0464 0.8403 0.8403 0.8229 0.3394 0.3394 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21186.40554910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34182567 PAW double counting = 18970.77914691 -18826.32890858 entropy T*S EENTRO = 0.05034320 eigenvalues EBANDS = -2152.21439213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31554115 eV energy without entropy = -383.36588434 energy(sigma->0) = -383.33232221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1375438E-01 (-0.4248262E-03) number of electron 183.9999985 magnetization augmentation part 6.1463943 magnetization Broyden mixing: rms(total) = 0.61561E-02 rms(broyden)= 0.61388E-02 rms(prec ) = 0.86912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 4.6975 2.4205 2.4205 1.1837 1.1837 1.0106 1.0106 0.8827 0.8192 0.8192 0.3395 0.3395 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21197.76751957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41879519 PAW double counting = 18953.21174249 -18808.75512746 entropy T*S EENTRO = 0.05024675 eigenvalues EBANDS = -2140.94942582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32929552 eV energy without entropy = -383.37954228 energy(sigma->0) = -383.34604444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8598768E-02 (-0.2399008E-03) number of electron 183.9999985 magnetization augmentation part 6.1462765 magnetization Broyden mixing: rms(total) = 0.91128E-02 rms(broyden)= 0.91009E-02 rms(prec ) = 0.10361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 5.2470 2.5060 2.5060 1.1102 1.1102 1.1392 1.1392 0.9960 0.7634 0.7634 0.6315 0.3396 0.3396 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21201.80832835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43899948 PAW double counting = 18953.31142702 -18808.85600432 entropy T*S EENTRO = 0.05037884 eigenvalues EBANDS = -2136.93635984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33789429 eV energy without entropy = -383.38827313 energy(sigma->0) = -383.35468724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4337546E-02 (-0.3043760E-04) number of electron 183.9999985 magnetization augmentation part 6.1460999 magnetization Broyden mixing: rms(total) = 0.11235E-01 rms(broyden)= 0.11231E-01 rms(prec ) = 0.12452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 5.7434 2.5861 2.5861 1.3913 1.3913 1.2078 0.9102 0.9102 0.8733 0.8733 0.8554 0.8554 0.3378 0.3396 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21203.26523803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44083845 PAW double counting = 18955.51632810 -18811.06030214 entropy T*S EENTRO = 0.05038884 eigenvalues EBANDS = -2135.48623995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34223184 eV energy without entropy = -383.39262068 energy(sigma->0) = -383.35902812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7508877E-02 (-0.8917862E-04) number of electron 183.9999985 magnetization augmentation part 6.1460962 magnetization Broyden mixing: rms(total) = 0.58033E-02 rms(broyden)= 0.57766E-02 rms(prec ) = 0.66207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 6.4961 2.9900 2.2751 2.2751 1.2147 1.2147 0.9627 0.9627 0.8119 0.8119 0.8746 0.8746 0.8457 0.3396 0.3396 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21204.63686534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42997655 PAW double counting = 18962.32815521 -18817.87023467 entropy T*S EENTRO = 0.04996268 eigenvalues EBANDS = -2134.11272803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34974072 eV energy without entropy = -383.39970340 energy(sigma->0) = -383.36639494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4303447E-02 (-0.4126099E-04) number of electron 183.9999985 magnetization augmentation part 6.1460346 magnetization Broyden mixing: rms(total) = 0.45177E-02 rms(broyden)= 0.45015E-02 rms(prec ) = 0.50536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 6.6505 3.1643 2.1815 2.1815 1.2243 1.2243 1.1859 1.1859 0.8551 0.8551 0.8248 0.8248 0.8547 0.7744 0.3396 0.3396 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.20661588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42122121 PAW double counting = 18964.95475641 -18820.49577468 entropy T*S EENTRO = 0.05018453 eigenvalues EBANDS = -2133.53980864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35404416 eV energy without entropy = -383.40422869 energy(sigma->0) = -383.37077234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1214864E-02 (-0.1489131E-04) number of electron 183.9999985 magnetization augmentation part 6.1461101 magnetization Broyden mixing: rms(total) = 0.27722E-02 rms(broyden)= 0.27602E-02 rms(prec ) = 0.30647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 7.0538 3.3735 2.2292 2.2292 1.2267 1.2267 1.2136 1.2136 0.9532 0.8293 0.8293 0.8617 0.8617 0.7551 0.7551 0.3396 0.3396 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.38700233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41940415 PAW double counting = 18964.05005761 -18819.59133898 entropy T*S EENTRO = 0.05041855 eigenvalues EBANDS = -2133.35879091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35525903 eV energy without entropy = -383.40567758 energy(sigma->0) = -383.37206521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1089169E-02 (-0.4352102E-05) number of electron 183.9999985 magnetization augmentation part 6.1459679 magnetization Broyden mixing: rms(total) = 0.28190E-02 rms(broyden)= 0.28182E-02 rms(prec ) = 0.31042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 7.4133 3.7405 2.3600 2.3600 1.3941 1.3941 1.3808 1.3808 0.8190 0.8190 0.8828 0.8828 0.9675 0.9675 0.9089 0.7720 0.3396 0.3396 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.56660038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41869105 PAW double counting = 18964.47310443 -18820.01469999 entropy T*S EENTRO = 0.05038122 eigenvalues EBANDS = -2133.17921741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35634820 eV energy without entropy = -383.40672942 energy(sigma->0) = -383.37314194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1737738E-02 (-0.1123829E-04) number of electron 183.9999985 magnetization augmentation part 6.1459637 magnetization Broyden mixing: rms(total) = 0.10196E-02 rms(broyden)= 0.10117E-02 rms(prec ) = 0.12026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5748 7.7556 4.2095 2.4397 2.4397 1.8342 1.3138 1.3138 1.2600 1.0568 1.0568 0.8630 0.8630 0.8234 0.8234 0.8232 0.8232 0.7801 0.3396 0.3396 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.75669770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41700945 PAW double counting = 18965.26709880 -18820.80887816 entropy T*S EENTRO = 0.05037916 eigenvalues EBANDS = -2132.98899037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35808593 eV energy without entropy = -383.40846510 energy(sigma->0) = -383.37487899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5631665E-03 (-0.2118316E-05) number of electron 183.9999985 magnetization augmentation part 6.1459007 magnetization Broyden mixing: rms(total) = 0.73151E-03 rms(broyden)= 0.73083E-03 rms(prec ) = 0.85304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 7.9497 4.4200 2.5219 2.5219 1.3145 1.3145 1.4802 1.4802 1.0158 1.0158 1.0293 1.0293 0.8168 0.8168 0.8818 0.8818 0.7828 0.7828 0.3396 0.3396 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.81840815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41615230 PAW double counting = 18964.81131533 -18820.35329122 entropy T*S EENTRO = 0.05036690 eigenvalues EBANDS = -2132.92677714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35864910 eV energy without entropy = -383.40901600 energy(sigma->0) = -383.37543807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2283295E-03 (-0.6153150E-06) number of electron 183.9999985 magnetization augmentation part 6.1458639 magnetization Broyden mixing: rms(total) = 0.75975E-03 rms(broyden)= 0.75946E-03 rms(prec ) = 0.88357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6527 8.1319 4.8204 2.5519 2.5519 2.2471 2.2471 1.3455 1.3455 1.1609 1.1609 0.8208 0.8208 0.8865 0.8865 1.0016 0.8487 0.8487 0.8470 0.8175 0.3396 0.3396 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.84208390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41591468 PAW double counting = 18964.55634714 -18820.09833238 entropy T*S EENTRO = 0.05036363 eigenvalues EBANDS = -2132.90307949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35887743 eV energy without entropy = -383.40924106 energy(sigma->0) = -383.37566531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3416153E-03 (-0.1845394E-05) number of electron 183.9999985 magnetization augmentation part 6.1458698 magnetization Broyden mixing: rms(total) = 0.74195E-03 rms(broyden)= 0.73786E-03 rms(prec ) = 0.81292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 8.4637 5.2815 2.8503 2.6267 2.0759 1.6465 1.2631 1.2631 1.2605 1.2605 1.1579 0.9840 0.9840 0.8175 0.8175 0.8732 0.8732 0.8069 0.8069 0.7660 0.3396 0.3396 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.86615552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41542626 PAW double counting = 18964.24734192 -18819.78924732 entropy T*S EENTRO = 0.05026975 eigenvalues EBANDS = -2132.87884702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35921904 eV energy without entropy = -383.40948879 energy(sigma->0) = -383.37597563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5485385E-04 (-0.4916319E-06) number of electron 183.9999985 magnetization augmentation part 6.1458968 magnetization Broyden mixing: rms(total) = 0.55793E-03 rms(broyden)= 0.55773E-03 rms(prec ) = 0.61814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6066 8.4675 5.3604 2.9078 2.5511 2.1563 1.3711 1.3711 1.3853 1.2350 1.2350 1.2698 0.9836 0.9836 0.8171 0.8171 0.8702 0.8702 0.7967 0.7967 0.7708 0.3396 0.3396 0.3378 0.5257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.87881359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41542976 PAW double counting = 18964.13058273 -18819.67250240 entropy T*S EENTRO = 0.05027841 eigenvalues EBANDS = -2132.86624169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35927390 eV energy without entropy = -383.40955230 energy(sigma->0) = -383.37603337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.1231125E-04 (-0.1082343E-06) number of electron 183.9999985 magnetization augmentation part 6.1459027 magnetization Broyden mixing: rms(total) = 0.38809E-03 rms(broyden)= 0.38799E-03 rms(prec ) = 0.43318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6227 8.5239 5.6456 3.0301 2.4369 2.1507 1.4939 1.4939 1.7333 1.0340 1.0340 0.3396 0.3396 0.3378 1.2125 0.8225 0.8225 0.8913 0.8913 1.0408 1.0408 0.9546 0.9546 0.7961 0.7961 0.7518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.88174879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41547499 PAW double counting = 18964.10211534 -18819.64405353 entropy T*S EENTRO = 0.05029209 eigenvalues EBANDS = -2132.86335919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35928621 eV energy without entropy = -383.40957830 energy(sigma->0) = -383.37605024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4252059E-04 (-0.1056282E-06) number of electron 183.9999985 magnetization augmentation part 6.1459016 magnetization Broyden mixing: rms(total) = 0.15918E-03 rms(broyden)= 0.15832E-03 rms(prec ) = 0.18595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6562 8.6166 6.0288 3.3253 2.3778 2.3778 1.8177 1.4618 1.4618 1.2337 1.2337 1.2709 1.2709 0.3396 0.3396 0.3378 1.0630 1.0630 0.8187 0.8187 0.8744 0.8744 0.8063 0.8063 0.8727 0.7563 0.8129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.88747840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41546036 PAW double counting = 18964.05626595 -18819.59824098 entropy T*S EENTRO = 0.05030902 eigenvalues EBANDS = -2132.85763756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35932873 eV energy without entropy = -383.40963775 energy(sigma->0) = -383.37609840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3567078E-04 (-0.1378300E-06) number of electron 183.9999985 magnetization augmentation part 6.1458965 magnetization Broyden mixing: rms(total) = 0.12697E-03 rms(broyden)= 0.12610E-03 rms(prec ) = 0.13963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6767 8.6749 6.3290 3.7112 2.4219 2.3229 2.3229 1.5038 1.5038 1.0930 1.0930 1.2632 1.2632 1.2428 0.3396 0.3396 0.3378 0.8209 0.8209 0.8714 0.8714 1.0148 1.0148 0.9346 0.8403 0.8403 0.7818 0.6962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.89587959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41549333 PAW double counting = 18964.05218671 -18819.59416432 entropy T*S EENTRO = 0.05032185 eigenvalues EBANDS = -2132.84931526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35936440 eV energy without entropy = -383.40968626 energy(sigma->0) = -383.37613835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1834169E-04 (-0.5498436E-07) number of electron 183.9999985 magnetization augmentation part 6.1458897 magnetization Broyden mixing: rms(total) = 0.11011E-03 rms(broyden)= 0.11006E-03 rms(prec ) = 0.11899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7026 8.7874 6.5892 4.1250 2.5554 2.4324 2.4324 1.5167 1.5167 1.1592 1.1592 1.3551 1.3551 1.1992 1.1992 0.3396 0.3396 0.3378 0.8195 0.8195 0.8749 0.8749 0.9724 0.9724 0.8021 0.8021 0.8090 0.7637 0.7637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.90219345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41556383 PAW double counting = 18964.09931500 -18819.64128292 entropy T*S EENTRO = 0.05032063 eigenvalues EBANDS = -2132.84309872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35938274 eV energy without entropy = -383.40970338 energy(sigma->0) = -383.37615629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8434696E-05 (-0.3910226E-07) number of electron 183.9999985 magnetization augmentation part 6.1458897 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14848.22028729 -Hartree energ DENC = -21205.90413247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41554017 PAW double counting = 18964.14063600 -18819.68258406 entropy T*S EENTRO = 0.05031651 eigenvalues EBANDS = -2132.84116020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35939118 eV energy without entropy = -383.40970768 energy(sigma->0) = -383.37616335 -------------------------------------------------------------------------------------------------------- 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 -57.5653 2 -57.4055 3 -57.9553 4 -57.6513 5 -57.5404 6 -58.0436 7 -93.0416 8 -93.5050 9 -93.0237 10 -92.7653 11 -92.7563 12 -93.1698 13 -93.5941 14 -93.1327 15 -92.8245 16 -92.7762 17 -79.3478 18 -79.6843 19 -80.4173 20 -80.2295 21 -79.5682 22 -79.8171 23 -80.5194 24 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-64.34314 -0.25156 -0.19433 -1.80389 augment 10.89769 10.16670 10.05524 -0.34275 1.43735 -0.01456 Kinetic 2747.02897 2742.47746 2723.43111 -5.36423 20.51052 5.57051 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.7647146 -10.8457298 -10.9143626 0.9744028 0.1926999 0.9997402 in kB -1.5602919 -1.9307536 -1.9429716 0.1734629 0.0343044 0.1779735 external PRESSURE = -1.8113390 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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0.725E-12 -.711E-13 0.391E-12 -.371E+02 0.572E+02 0.323E+02 0.455E-03 -.584E-03 0.773E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.47018 10.53542 4.90331 -0.005473 -0.001740 -0.007164 8.02935 7.93169 4.17291 0.002218 -0.008760 0.003804 4.12223 9.11045 3.42239 0.006489 0.003286 -0.001991 19.35771 12.78850 7.28524 0.062501 -0.000181 0.017089 16.50250 11.63954 7.36396 -0.042552 0.081401 -0.035125 17.83786 15.52297 7.28297 -0.000488 -0.008465 -0.000847 8.08759 9.79535 4.27648 -0.023248 -0.006957 -0.011179 5.06948 10.70438 3.68916 -0.010579 -0.002423 -0.001849 10.82892 10.78229 5.41665 -0.006784 -0.009927 0.001627 13.47805 9.48017 5.40103 -0.016906 -0.011775 -0.112867 11.25812 8.43440 7.28900 0.006717 0.015938 0.003551 18.18431 11.51348 6.58289 -0.024909 -0.026010 0.001116 19.26748 14.51704 6.61111 0.026377 -0.006818 -0.009549 19.06197 8.44804 6.51197 0.028126 0.047303 0.078022 17.11474 6.42144 5.45590 0.033169 0.056067 0.084610 16.95773 7.34067 8.38011 0.033759 0.039921 0.111535 8.46444 10.45330 2.80759 -0.006647 -0.005316 -0.019875 9.28411 10.20483 5.33993 -0.002030 0.023468 0.019189 5.80444 11.22501 2.27646 -0.010069 0.012524 -0.011040 4.00801 11.92477 4.09512 -0.028289 -0.004131 0.014699 18.06768 11.67438 4.93611 -0.013548 0.018215 0.079311 18.75187 10.00824 6.93039 0.067332 -0.005582 -0.009965 19.14195 14.29631 4.95421 0.010637 0.005400 0.010591 20.69323 15.34470 6.84793 0.019197 0.021248 -0.031321 11.86088 9.51571 6.04343 -0.003143 0.003825 -0.049525 10.38560 9.19318 8.56934 0.022879 -0.013077 -0.006682 14.06151 11.10761 5.43736 -0.067861 -0.039968 -0.000047 17.70131 7.40932 6.78900 -0.026630 -0.071380 -0.156859 18.01917 7.71710 9.68177 0.057807 0.006354 0.037279 18.16337 5.16766 4.89454 -0.012181 0.008186 0.008606 6.12152 9.96355 5.78049 0.001032 0.000834 0.001841 6.70564 11.55225 5.26526 0.001583 -0.000644 -0.003829 7.69999 10.86001 2.34774 0.005616 -0.005503 0.000751 7.87405 7.47107 5.16007 -0.001267 -0.000549 0.001725 8.98068 7.55047 3.77125 -0.002489 -0.000637 0.001825 7.22577 7.59090 3.50224 -0.000230 -0.002271 -0.000241 3.32652 9.23538 2.67194 0.001199 0.000066 -0.000741 3.65612 8.75686 4.35581 0.000197 0.002860 -0.004501 4.79394 8.31366 3.06868 -0.006382 -0.003271 -0.001814 5.24808 11.68441 1.62734 0.005597 -0.004858 0.010107 3.15589 11.67803 4.48605 0.021059 -0.004875 -0.006519 11.32195 11.17975 4.06965 -0.020194 -0.002890 -0.005098 10.79861 11.95765 6.33549 0.000275 -0.005973 -0.002618 14.22721 8.45986 6.20918 -0.003238 0.069503 -0.047651 13.56352 9.11563 3.95369 -0.062876 -0.087069 0.024009 10.31743 7.45292 6.68161 -0.029261 -0.035392 0.010168 12.44764 7.75269 7.87280 -0.011647 0.001470 0.002906 9.43844 9.52375 8.40085 -0.013499 0.007739 0.005734 10.86719 9.80322 9.22652 -0.013332 -0.001199 -0.003859 14.82781 11.36623 4.81659 -0.018665 0.005993 -0.068566 14.20887 11.53854 6.34827 -0.119854 0.064553 -0.075978 19.21420 12.81103 8.37914 0.056975 0.015098 0.000719 20.37731 12.41319 7.10019 0.106406 0.051798 0.026041 18.44745 12.51325 4.59697 -0.028300 -0.014448 0.013263 16.48557 11.45045 8.44510 0.119125 0.061884 0.064444 15.90323 10.85497 6.88601 -0.064793 -0.026760 0.094318 16.02902 12.61832 7.15872 0.069634 -0.163080 0.074798 17.81511 16.53146 6.84243 0.001333 0.006759 -0.005152 17.89981 15.63386 8.37713 0.006328 -0.000593 -0.002818 16.87490 15.04127 7.05637 -0.000472 -0.002591 -0.002931 19.37747 15.04614 4.38544 0.002787 0.004748 -0.014607 20.70372 16.04368 7.51774 0.004704 0.040847 0.029070 19.40646 8.35181 5.06215 0.002790 -0.016108 -0.030657 20.23833 8.04570 7.33641 0.000442 -0.016690 -0.015491 15.86237 5.78495 5.95128 -0.012623 -0.011035 0.001819 16.86966 7.28145 4.26547 -0.001220 0.009541 -0.013766 15.84462 8.33007 8.48357 0.000043 -0.011291 -0.001952 16.44462 5.95258 8.55964 -0.006960 -0.018139 -0.007414 18.21224 8.68988 9.91255 -0.012634 -0.069536 -0.017999 18.82919 7.13349 9.88503 -0.061139 0.051670 -0.017996 18.90244 5.39117 4.23258 0.008584 -0.001474 -0.012360 18.44994 4.41258 5.51341 -0.000504 -0.009111 -0.004130 ----------------------------------------------------------------------------------- total drift: -0.021706 -0.032735 -0.012594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3593911776 eV energy without entropy= -383.4097076846 energy(sigma->0) = -383.37616335 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.499 0.013 2.185 5 0.674 1.512 0.017 2.202 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.318 1.948 9 0.678 0.960 0.266 1.904 10 0.680 0.985 0.238 1.903 11 0.679 0.982 0.235 1.897 12 0.667 0.967 0.339 1.973 13 0.672 0.960 0.319 1.951 14 0.674 0.966 0.275 1.915 15 0.679 0.980 0.235 1.893 16 0.680 0.980 0.237 1.897 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 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.004 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.201 25 0.974 2.196 0.006 3.176 26 0.963 2.234 0.014 3.212 27 0.970 2.229 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.239 0.014 3.214 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.151 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 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 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 0.152 0.001 0.000 0.153 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 33.11 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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): 742.459 User time (sec): 652.392 System time (sec): 90.067 Elapsed time (sec): 742.283 Maximum memory used (kb): 1305752. Average memory used (kb): N/A Minor page faults: 384002 Major page faults: 0 Voluntary context switches: 14299