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 01:47:58 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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.641 0.477- 53 1.10 52 1.10 12 1.84 13 1.85 5 0.548 0.585 0.487- 56 1.09 55 1.09 57 1.10 12 1.84 6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.453 0.472 0.367- 45 1.48 44 1.50 25 1.73 27 1.74 11 0.381 0.421 0.495- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.602 0.577 0.430- 22 1.64 21 1.66 5 1.84 4 1.84 13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.596 0.585 0.321- 54 0.98 12 1.66 22 0.619 0.501 0.453- 12 1.64 14 1.64 23 0.632 0.716 0.321- 61 0.97 13 1.68 24 0.684 0.768 0.448- 62 0.97 13 1.67 25 0.400 0.475 0.412- 10 1.73 11 1.75 9 1.75 26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.72 27 0.469 0.555 0.364- 51 1.01 50 1.03 10 1.74 28 0.584 0.371 0.443- 14 1.73 15 1.75 16 1.76 29 0.595 0.387 0.637- 70 1.02 69 1.02 16 1.72 30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.48 43 0.365 0.597 0.431- 9 1.49 44 0.480 0.423 0.422- 10 1.50 45 0.458 0.454 0.272- 10 1.48 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.534- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.624- 26 1.02 50 0.498 0.567 0.330- 27 1.03 51 0.474 0.577 0.425- 27 1.01 52 0.635 0.641 0.549- 4 1.10 53 0.674 0.622 0.464- 4 1.10 54 0.609 0.627 0.298- 21 0.98 55 0.545 0.574 0.558- 5 1.09 56 0.532 0.542 0.456- 5 1.09 57 0.530 0.631 0.469- 5 1.10 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.640 0.753 0.284- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.641 0.419 0.329- 14 1.50 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.418 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.625 0.271 0.273- 30 1.02 72 0.610 0.222 0.359- 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) 0.221154810 0.525775170 0.335846950 0.273117300 0.395588060 0.287011780 0.142903720 0.454542300 0.237109270 0.640154040 0.640668980 0.476730640 0.547897100 0.585114950 0.486730360 0.589141220 0.777129590 0.476665520 0.275100000 0.488795160 0.294101670 0.174500490 0.534224730 0.254828120 0.366471730 0.538126940 0.369845700 0.453437290 0.471602160 0.367274090 0.380661440 0.420724630 0.495120920 0.602145320 0.577163710 0.430345220 0.636812070 0.726817210 0.431864470 0.629903830 0.423327370 0.425391190 0.565082280 0.322030410 0.354991630 0.559864370 0.368015880 0.549988190 0.287630660 0.521767930 0.196191020 0.314986290 0.509221720 0.364929170 0.198982780 0.560256090 0.160592240 0.139106520 0.595251900 0.281830720 0.596488880 0.584826040 0.320781600 0.619478430 0.501225020 0.452981420 0.632464600 0.715827690 0.321439620 0.684329560 0.768189080 0.447565510 0.400309480 0.474545940 0.412328150 0.351687410 0.458612720 0.580234580 0.469269080 0.555039520 0.364337900 0.584499290 0.371389920 0.443330420 0.595225610 0.386817980 0.636522990 0.599902920 0.259272810 0.317274080 0.209539280 0.497147070 0.394302620 0.229017630 0.576618470 0.359988560 0.262157330 0.541984550 0.165432110 0.267952060 0.372579950 0.352819480 0.304826790 0.376513010 0.260272970 0.246337510 0.378509830 0.242323420 0.116395530 0.460761010 0.187044880 0.127363240 0.436814890 0.299311800 0.165301230 0.414727210 0.213498810 0.180425450 0.583198740 0.117356140 0.110718260 0.582963180 0.307892070 0.382828450 0.557930810 0.280283420 0.365455410 0.596734570 0.431109310 0.479703550 0.422629690 0.422416650 0.457759790 0.454459930 0.271693320 0.349484630 0.371751730 0.454278260 0.420394630 0.386689100 0.533563130 0.320121890 0.475176300 0.568898110 0.367748770 0.489109110 0.623978830 0.498226780 0.567125060 0.330472200 0.473631070 0.576591050 0.424969020 0.634915800 0.641478020 0.549497510 0.673831830 0.621673350 0.464417920 0.609320550 0.626534480 0.297732590 0.544654120 0.573679150 0.557820480 0.531598780 0.542365040 0.455746240 0.529731450 0.631053710 0.468998810 0.588352600 0.827584750 0.447267250 0.591158220 0.782694450 0.549616560 0.557039080 0.753068850 0.461519710 0.640397080 0.753297860 0.283514310 0.684662970 0.803173640 0.492248650 0.641392510 0.418620380 0.328608540 0.669090010 0.403357630 0.480184680 0.523273760 0.290283630 0.387849180 0.556813540 0.365018800 0.275674670 0.522823650 0.417531290 0.557156010 0.542640060 0.298601250 0.561756730 0.601615830 0.435320280 0.651905960 0.622141460 0.357786300 0.650134220 0.624619460 0.270625560 0.273285800 0.609507330 0.221647710 0.358781990 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) 0.22115481 0.52577517 0.33584695 0.27311730 0.39558806 0.28701178 0.14290372 0.45454230 0.23710927 0.64015404 0.64066898 0.47673064 0.54789710 0.58511495 0.48673036 0.58914122 0.77712959 0.47666552 0.27510000 0.48879516 0.29410167 0.17450049 0.53422473 0.25482812 0.36647173 0.53812694 0.36984570 0.45343729 0.47160216 0.36727409 0.38066144 0.42072463 0.49512092 0.60214532 0.57716371 0.43034522 0.63681207 0.72681721 0.43186447 0.62990383 0.42332737 0.42539119 0.56508228 0.32203041 0.35499163 0.55986437 0.36801588 0.54998819 0.28763066 0.52176793 0.19619102 0.31498629 0.50922172 0.36492917 0.19898278 0.56025609 0.16059224 0.13910652 0.59525190 0.28183072 0.59648888 0.58482604 0.32078160 0.61947843 0.50122502 0.45298142 0.63246460 0.71582769 0.32143962 0.68432956 0.76818908 0.44756551 0.40030948 0.47454594 0.41232815 0.35168741 0.45861272 0.58023458 0.46926908 0.55503952 0.36433790 0.58449929 0.37138992 0.44333042 0.59522561 0.38681798 0.63652299 0.59990292 0.25927281 0.31727408 0.20953928 0.49714707 0.39430262 0.22901763 0.57661847 0.35998856 0.26215733 0.54198455 0.16543211 0.26795206 0.37257995 0.35281948 0.30482679 0.37651301 0.26027297 0.24633751 0.37850983 0.24232342 0.11639553 0.46076101 0.18704488 0.12736324 0.43681489 0.29931180 0.16530123 0.41472721 0.21349881 0.18042545 0.58319874 0.11735614 0.11071826 0.58296318 0.30789207 0.38282845 0.55793081 0.28028342 0.36545541 0.59673457 0.43110931 0.47970355 0.42262969 0.42241665 0.45775979 0.45445993 0.27169332 0.34948463 0.37175173 0.45427826 0.42039463 0.38668910 0.53356313 0.32012189 0.47517630 0.56889811 0.36774877 0.48910911 0.62397883 0.49822678 0.56712506 0.33047220 0.47363107 0.57659105 0.42496902 0.63491580 0.64147802 0.54949751 0.67383183 0.62167335 0.46441792 0.60932055 0.62653448 0.29773259 0.54465412 0.57367915 0.55782048 0.53159878 0.54236504 0.45574624 0.52973145 0.63105371 0.46899881 0.58835260 0.82758475 0.44726725 0.59115822 0.78269445 0.54961656 0.55703908 0.75306885 0.46151971 0.64039708 0.75329786 0.28351431 0.68466297 0.80317364 0.49224865 0.64139251 0.41862038 0.32860854 0.66909001 0.40335763 0.48018468 0.52327376 0.29028363 0.38784918 0.55681354 0.36501880 0.27567467 0.52282365 0.41753129 0.55715601 0.54264006 0.29860125 0.56175673 0.60161583 0.43532028 0.65190596 0.62214146 0.35778630 0.65013422 0.62461946 0.27062556 0.27328580 0.60950733 0.22164771 0.35878199 position of ions in cartesian coordinates (Angst): 6.63464430 10.51550340 5.03770425 8.19351900 7.91176120 4.30517670 4.28711160 9.09084600 3.55663905 19.20462120 12.81337960 7.15095960 16.43691300 11.70229900 7.30095540 17.67423660 15.54259180 7.14998280 8.25300000 9.77590320 4.41152505 5.23501470 10.68449460 3.82242180 10.99415190 10.76253880 5.54768550 13.60311870 9.43204320 5.50911135 11.41984320 8.41449260 7.42681380 18.06435960 11.54327420 6.45517830 19.10436210 14.53634420 6.47796705 18.89711490 8.46654740 6.38086785 16.95246840 6.44060820 5.32487445 16.79593110 7.36031760 8.24982285 8.62891980 10.43535860 2.94286530 9.44958870 10.18443440 5.47393755 5.96948340 11.20512180 2.40888360 4.17319560 11.90503800 4.22746080 17.89466640 11.69652080 4.81172400 18.58435290 10.02450040 6.79472130 18.97393800 14.31655380 4.82159430 20.52988680 15.36378160 6.71348265 12.00928440 9.49091880 6.18492225 10.55062230 9.17225440 8.70351870 14.07807240 11.10079040 5.46506850 17.53497870 7.42779840 6.64995630 17.85676830 7.73635960 9.54784485 17.99708760 5.18545620 4.75911120 6.28617840 9.94294140 5.91453930 6.87052890 11.53236940 5.39982840 7.86471990 10.83969100 2.48148165 8.03856180 7.45159900 5.29229220 9.14480370 7.53026020 3.90409455 7.39012530 7.57019660 3.63485130 3.49186590 9.21522020 2.80567320 3.82089720 8.73629780 4.48967700 4.95903690 8.29454420 3.20248215 5.41276350 11.66397480 1.76034210 3.32154780 11.65926360 4.61838105 11.48485350 11.15861620 4.20425130 10.96366230 11.93469140 6.46663965 14.39110650 8.45259380 6.33624975 13.73279370 9.08919860 4.07539980 10.48453890 7.43503460 6.81417390 12.61183890 7.73378200 8.00344695 9.60365670 9.50352600 8.53347165 11.03246310 9.78218220 9.35968245 14.94680340 11.34250120 4.95708300 14.20893210 11.53182100 6.37453530 19.04747400 12.82956040 8.24246265 20.21495490 12.43346700 6.96626880 18.27961650 12.53068960 4.46598885 16.33962360 11.47358300 8.36730720 15.94796340 10.84730080 6.83619360 15.89194350 12.62107420 7.03498215 17.65057800 16.55169500 6.70900875 17.73474660 15.65388900 8.24424840 16.71117240 15.06137700 6.92279565 19.21191240 15.06595720 4.25271465 20.53988910 16.06347280 7.38372975 19.24177530 8.37240760 4.92912810 20.07270030 8.06715260 7.20277020 15.69821280 5.80567260 5.81773770 16.70440620 7.30037600 4.13512005 15.68470950 8.35062580 8.35734015 16.27920180 5.97202500 8.42635095 18.04847490 8.70640560 9.77858940 18.66424380 7.15572600 9.75201330 18.73858380 5.41251120 4.09928700 18.28521990 4.43295420 5.38172985 -------------------------------------------------------------------------------------------------------- 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 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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 2392 Maximum index for augmentation-charges 1430 (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) : 0.1453043E+04 (-0.4426156E+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 = 15342.66675218 -Hartree energ DENC = -20854.93036229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.65803605 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02812541 eigenvalues EBANDS = -1105.17318647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.04306625 eV energy without entropy = 1453.07119166 energy(sigma->0) = 1453.05244138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223059E+04 (-0.1147547E+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 = 15342.66675218 -Hartree energ DENC = -20854.93036229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.65803605 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05837405 eigenvalues EBANDS = -2328.31826278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.98448939 eV energy without entropy = 229.92611535 energy(sigma->0) = 229.96503138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5905647E+03 (-0.5870900E+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 = 15342.66675218 -Hartree energ DENC = -20854.93036229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.65803605 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02713726 eigenvalues EBANDS = -2918.85171755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.58020216 eV energy without entropy = -360.60733942 energy(sigma->0) = -360.58924791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7222505E+02 (-0.7194479E+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 = 15342.66675218 -Hartree energ DENC = -20854.93036229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.65803605 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03755178 eigenvalues EBANDS = -2991.08717764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.80524773 eV energy without entropy = -432.84279951 energy(sigma->0) = -432.81776499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1642917E+01 (-0.1640163E+01) number of electron 184.0000034 magnetization augmentation part 8.2771596 magnetization Broyden mixing: rms(total) = 0.42732E+01 rms(broyden)= 0.42707E+01 rms(prec ) = 0.44327E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -20854.93036229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.65803605 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03802470 eigenvalues EBANDS = -2992.73056762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.44816479 eV energy without entropy = -434.48618949 energy(sigma->0) = -434.46083969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587719E+02 (-0.1475497E+02) number of electron 184.0000028 magnetization augmentation part 6.3857664 magnetization Broyden mixing: rms(total) = 0.20879E+01 rms(broyden)= 0.20871E+01 rms(prec ) = 0.21260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 1.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21283.16142119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.87437455 PAW double counting = 10162.45772502 -10016.97544045 entropy T*S EENTRO = 0.03614866 eigenvalues EBANDS = -2538.71082151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.57097714 eV energy without entropy = -388.60712580 energy(sigma->0) = -388.58302669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3471337E+01 (-0.1314008E+01) number of electron 184.0000028 magnetization augmentation part 6.0964099 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 1.2912 1.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21426.69745619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.06136992 PAW double counting = 15127.79708508 -14983.04902608 entropy T*S EENTRO = 0.01745256 eigenvalues EBANDS = -2399.13752292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.09963985 eV energy without entropy = -385.11709241 energy(sigma->0) = -385.10545737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1465486E+01 (-0.1828572E+00) number of electron 184.0000027 magnetization augmentation part 6.1891057 magnetization Broyden mixing: rms(total) = 0.42853E+00 rms(broyden)= 0.42847E+00 rms(prec ) = 0.44812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 2.2754 1.0759 1.0759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21501.12319010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.03544421 PAW double counting = 17391.38004888 -17246.84950104 entropy T*S EENTRO = 0.05053112 eigenvalues EBANDS = -2327.03594504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63415418 eV energy without entropy = -383.68468530 energy(sigma->0) = -383.65099789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5281282E+00 (-0.1284624E+00) number of electron 184.0000027 magnetization augmentation part 6.1666882 magnetization Broyden mixing: rms(total) = 0.11022E+00 rms(broyden)= 0.11008E+00 rms(prec ) = 0.12973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 2.3231 1.0603 1.0603 0.8480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21585.50638189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13880589 PAW double counting = 19075.63949839 -18931.41162060 entropy T*S EENTRO = 0.02824553 eigenvalues EBANDS = -2245.90303109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10602598 eV energy without entropy = -383.13427151 energy(sigma->0) = -383.11544116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6400700E-01 (-0.1476978E-01) number of electron 184.0000027 magnetization augmentation part 6.1529266 magnetization Broyden mixing: rms(total) = 0.88941E-01 rms(broyden)= 0.88869E-01 rms(prec ) = 0.10635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2215 2.3048 1.1677 0.9389 0.8481 0.8481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21604.60235607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67904514 PAW double counting = 19168.86793162 -19024.62229804 entropy T*S EENTRO = 0.03528358 eigenvalues EBANDS = -2227.30808298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04201898 eV energy without entropy = -383.07730255 energy(sigma->0) = -383.05378017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2556955E-01 (-0.1623076E-01) number of electron 184.0000026 magnetization augmentation part 6.1536672 magnetization Broyden mixing: rms(total) = 0.97653E-01 rms(broyden)= 0.97487E-01 rms(prec ) = 0.11275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1807 2.2381 1.3825 1.1133 1.1133 0.9077 0.3294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21614.79563341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83942216 PAW double counting = 19165.77614634 -19021.49080627 entropy T*S EENTRO = 0.04854660 eigenvalues EBANDS = -2217.30258263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01644943 eV energy without entropy = -383.06499603 energy(sigma->0) = -383.03263163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.2075387E-01 (-0.9428983E-02) number of electron 184.0000027 magnetization augmentation part 6.1512998 magnetization Broyden mixing: rms(total) = 0.10491E+00 rms(broyden)= 0.10466E+00 rms(prec ) = 0.11938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 2.0051 2.0051 1.0728 1.0728 0.7061 0.7061 0.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21628.16391578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04023958 PAW double counting = 19148.65679990 -19004.32028573 entropy T*S EENTRO = 0.04934019 eigenvalues EBANDS = -2204.16633150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99569556 eV energy without entropy = -383.04503576 energy(sigma->0) = -383.01214229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1648552E-01 (-0.2674467E-01) number of electron 184.0000027 magnetization augmentation part 6.1508896 magnetization Broyden mixing: rms(total) = 0.55514E-01 rms(broyden)= 0.55131E-01 rms(prec ) = 0.68930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1394 2.2759 2.2759 1.0957 1.0957 0.8105 0.8105 0.3754 0.3754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21637.80363998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20447428 PAW double counting = 19142.66945782 -18998.31285995 entropy T*S EENTRO = 0.04814155 eigenvalues EBANDS = -2194.69324155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97921004 eV energy without entropy = -383.02735160 energy(sigma->0) = -382.99525723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1427203E-01 (-0.3516477E-02) number of electron 184.0000027 magnetization augmentation part 6.1483435 magnetization Broyden mixing: rms(total) = 0.28986E-01 rms(broyden)= 0.28845E-01 rms(prec ) = 0.39706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 2.5390 2.5390 1.0921 1.0921 0.9427 0.9427 0.7846 0.3554 0.3554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21652.09944972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44368967 PAW double counting = 19141.85812047 -18997.47480345 entropy T*S EENTRO = 0.04972601 eigenvalues EBANDS = -2180.65067877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96493801 eV energy without entropy = -383.01466402 energy(sigma->0) = -382.98151335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1414611E-02 (-0.1175300E-02) number of electron 184.0000027 magnetization augmentation part 6.1456756 magnetization Broyden mixing: rms(total) = 0.21771E-01 rms(broyden)= 0.21761E-01 rms(prec ) = 0.29657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2389 2.8790 2.7039 1.1744 1.1744 1.0617 1.0617 0.9531 0.6554 0.3627 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21665.44792728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62665735 PAW double counting = 19127.33681159 -18982.93353512 entropy T*S EENTRO = 0.05100772 eigenvalues EBANDS = -2167.50499545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96352340 eV energy without entropy = -383.01453112 energy(sigma->0) = -382.98052597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7089585E-02 (-0.9558583E-03) number of electron 184.0000027 magnetization augmentation part 6.1449656 magnetization Broyden mixing: rms(total) = 0.26751E-01 rms(broyden)= 0.26718E-01 rms(prec ) = 0.31671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1731 3.0629 2.5884 1.1576 1.1576 1.0645 1.0645 0.9889 0.5504 0.5504 0.3592 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21676.94748794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73479972 PAW double counting = 19102.95940248 -18958.53876667 entropy T*S EENTRO = 0.04980199 eigenvalues EBANDS = -2156.13682035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97061298 eV energy without entropy = -383.02041497 energy(sigma->0) = -382.98721365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1467249E-02 (-0.4109662E-03) number of electron 184.0000027 magnetization augmentation part 6.1457304 magnetization Broyden mixing: rms(total) = 0.24876E-01 rms(broyden)= 0.24857E-01 rms(prec ) = 0.29620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2095 3.5094 2.4975 1.3548 1.1701 1.1701 1.0282 1.0282 0.9058 0.5647 0.5647 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21678.75085383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75393885 PAW double counting = 19103.05497044 -18958.63267001 entropy T*S EENTRO = 0.05090867 eigenvalues EBANDS = -2154.35683212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97208023 eV energy without entropy = -383.02298890 energy(sigma->0) = -382.98904979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1125528E-01 (-0.1410743E-02) number of electron 184.0000027 magnetization augmentation part 6.1450224 magnetization Broyden mixing: rms(total) = 0.22422E-01 rms(broyden)= 0.22296E-01 rms(prec ) = 0.25721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 4.0854 2.4666 1.9309 1.0268 1.0268 1.1356 1.1356 1.0110 0.6202 0.5500 0.5500 0.3592 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21687.64728562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82745916 PAW double counting = 19098.87936983 -18954.45535062 entropy T*S EENTRO = 0.05176396 eigenvalues EBANDS = -2145.54775001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98333552 eV energy without entropy = -383.03509948 energy(sigma->0) = -383.00059017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5309019E-02 (-0.1994853E-03) number of electron 184.0000027 magnetization augmentation part 6.1445614 magnetization Broyden mixing: rms(total) = 0.17041E-01 rms(broyden)= 0.17035E-01 rms(prec ) = 0.19110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 4.3636 2.4067 1.9524 1.1963 1.1963 1.1585 1.1585 0.8902 0.8655 0.8655 0.3596 0.3596 0.5121 0.5121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21691.63568972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85021126 PAW double counting = 19094.04990542 -18949.62392993 entropy T*S EENTRO = 0.05092043 eigenvalues EBANDS = -2141.58851977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98864453 eV energy without entropy = -383.03956497 energy(sigma->0) = -383.00561801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6977597E-02 (-0.1585800E-03) number of electron 184.0000027 magnetization augmentation part 6.1443845 magnetization Broyden mixing: rms(total) = 0.62433E-02 rms(broyden)= 0.62006E-02 rms(prec ) = 0.77147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 5.3287 2.6614 2.3326 1.2557 1.2557 1.3115 1.0776 1.0776 0.8721 0.8721 0.7585 0.5342 0.5342 0.3595 0.3595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21694.12536581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85429559 PAW double counting = 19095.59529531 -18951.16832909 entropy T*S EENTRO = 0.05051435 eigenvalues EBANDS = -2139.11049027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99562213 eV energy without entropy = -383.04613649 energy(sigma->0) = -383.01246025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7811785E-02 (-0.6837281E-04) number of electron 184.0000027 magnetization augmentation part 6.1441960 magnetization Broyden mixing: rms(total) = 0.36488E-02 rms(broyden)= 0.36385E-02 rms(prec ) = 0.45254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 6.2369 2.8436 2.3819 1.5027 1.3400 1.3400 1.0512 1.0512 0.8851 0.8851 0.8249 0.8249 0.3596 0.3596 0.5343 0.5343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21697.03149017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85478565 PAW double counting = 19095.53863912 -18951.11099763 entropy T*S EENTRO = 0.05083298 eigenvalues EBANDS = -2136.21366165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00343392 eV energy without entropy = -383.05426690 energy(sigma->0) = -383.02037824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4153453E-02 (-0.2992608E-04) number of electron 184.0000027 magnetization augmentation part 6.1445017 magnetization Broyden mixing: rms(total) = 0.26705E-02 rms(broyden)= 0.26609E-02 rms(prec ) = 0.31717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 6.4279 2.9396 2.3911 1.4870 1.4870 1.2574 1.1115 1.1115 0.8764 0.8764 0.8293 0.8157 0.8157 0.3596 0.3596 0.5346 0.5346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21698.15144304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85193628 PAW double counting = 19095.71489482 -18951.28618280 entropy T*S EENTRO = 0.05083278 eigenvalues EBANDS = -2135.09608319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00758737 eV energy without entropy = -383.05842015 energy(sigma->0) = -383.02453163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2292920E-02 (-0.7598474E-05) number of electron 184.0000027 magnetization augmentation part 6.1443621 magnetization Broyden mixing: rms(total) = 0.18765E-02 rms(broyden)= 0.18761E-02 rms(prec ) = 0.22978E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 6.9402 3.2296 2.3444 1.9075 1.9075 1.2923 1.2923 1.2262 0.8775 0.8775 0.9336 0.9336 0.8285 0.8285 0.3596 0.3596 0.5341 0.5341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21698.43578608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84952509 PAW double counting = 19096.87961711 -18952.45125112 entropy T*S EENTRO = 0.05079600 eigenvalues EBANDS = -2134.81123906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00988029 eV energy without entropy = -383.06067629 energy(sigma->0) = -383.02681229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3149903E-02 (-0.1817807E-04) number of electron 184.0000027 magnetization augmentation part 6.1442126 magnetization Broyden mixing: rms(total) = 0.18546E-02 rms(broyden)= 0.18532E-02 rms(prec ) = 0.21208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 7.4294 3.7427 2.3547 2.3547 1.4757 1.4757 1.1619 1.1619 0.9724 0.9724 0.8905 0.8905 0.9741 0.8051 0.8051 0.3596 0.3596 0.5341 0.5341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21698.89845544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84540828 PAW double counting = 19099.17244066 -18954.74413907 entropy T*S EENTRO = 0.05072680 eigenvalues EBANDS = -2134.34746920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01303019 eV energy without entropy = -383.06375700 energy(sigma->0) = -383.02993913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9653256E-03 (-0.4460112E-05) number of electron 184.0000027 magnetization augmentation part 6.1442057 magnetization Broyden mixing: rms(total) = 0.11892E-02 rms(broyden)= 0.11873E-02 rms(prec ) = 0.13434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 7.7921 4.0518 2.4668 2.4668 1.5755 1.5755 1.1515 1.1515 0.8824 0.8824 1.0929 1.0111 1.0111 0.9036 0.9036 0.7933 0.3596 0.3596 0.5339 0.5339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21699.03428174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84366082 PAW double counting = 19099.57721587 -18955.14882721 entropy T*S EENTRO = 0.05083865 eigenvalues EBANDS = -2134.21105968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01399552 eV energy without entropy = -383.06483417 energy(sigma->0) = -383.03094173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6407728E-03 (-0.3111283E-05) number of electron 184.0000027 magnetization augmentation part 6.1442216 magnetization Broyden mixing: rms(total) = 0.79890E-03 rms(broyden)= 0.79779E-03 rms(prec ) = 0.91618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5872 7.9754 4.4120 2.4834 2.4834 1.5169 1.5169 1.3427 1.2140 1.2140 1.1092 1.1092 0.8922 0.8922 0.8468 0.8468 0.8447 0.8447 0.3596 0.3596 0.5340 0.5340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21699.08174743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84187605 PAW double counting = 19098.80712140 -18954.37845738 entropy T*S EENTRO = 0.05085576 eigenvalues EBANDS = -2134.16274246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01463629 eV energy without entropy = -383.06549205 energy(sigma->0) = -383.03158821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3513662E-03 (-0.1310669E-05) number of electron 184.0000027 magnetization augmentation part 6.1442404 magnetization Broyden mixing: rms(total) = 0.69563E-03 rms(broyden)= 0.69315E-03 rms(prec ) = 0.78568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6274 8.2851 4.8101 2.4781 2.4781 2.0518 2.0518 1.2527 1.2527 1.0079 1.0079 1.0637 1.0637 0.8903 0.8903 0.9184 0.9184 0.7977 0.7977 0.3596 0.3596 0.5340 0.5340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21699.09514555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84108410 PAW double counting = 19098.45962986 -18954.03104610 entropy T*S EENTRO = 0.05081611 eigenvalues EBANDS = -2134.14878386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01498766 eV energy without entropy = -383.06580377 energy(sigma->0) = -383.03192636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2104926E-03 (-0.9206663E-06) number of electron 184.0000027 magnetization augmentation part 6.1442275 magnetization Broyden mixing: rms(total) = 0.42757E-03 rms(broyden)= 0.42636E-03 rms(prec ) = 0.47618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6424 8.3776 5.1215 2.6597 2.6597 2.0989 2.0989 1.2355 1.2355 1.1111 1.1111 1.0910 1.0910 0.8906 0.8906 1.0119 0.8608 0.8608 0.7911 0.7911 0.3596 0.3596 0.5340 0.5340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21699.12345888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84104978 PAW double counting = 19098.52447411 -18954.09594560 entropy T*S EENTRO = 0.05078194 eigenvalues EBANDS = -2134.12055728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01519815 eV energy without entropy = -383.06598009 energy(sigma->0) = -383.03212546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1087346E-03 (-0.4946155E-06) number of electron 184.0000027 magnetization augmentation part 6.1442222 magnetization Broyden mixing: rms(total) = 0.42696E-03 rms(broyden)= 0.42583E-03 rms(prec ) = 0.48106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6370 8.4724 5.3969 2.7053 2.7053 1.7658 1.7658 1.4315 1.4315 1.0919 1.0919 1.2014 1.2014 1.0802 0.9759 0.9759 0.8995 0.8995 0.8168 0.7959 0.7959 0.3596 0.3596 0.5340 0.5340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21699.13656363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84117485 PAW double counting = 19098.63109365 -18954.20258609 entropy T*S EENTRO = 0.05078408 eigenvalues EBANDS = -2134.10766753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01530689 eV energy without entropy = -383.06609097 energy(sigma->0) = -383.03223491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4299287E-04 (-0.2330405E-06) number of electron 184.0000027 magnetization augmentation part 6.1442200 magnetization Broyden mixing: rms(total) = 0.16883E-03 rms(broyden)= 0.16824E-03 rms(prec ) = 0.19636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6555 8.5305 5.5609 2.9099 2.6674 2.0615 2.0615 1.8334 1.0840 1.0840 1.1975 1.1975 1.1991 1.0729 1.0729 0.8865 0.8865 0.3596 0.3596 0.5340 0.5340 0.9738 0.8358 0.8358 0.8251 0.8251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21699.14140704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84119648 PAW double counting = 19098.79125165 -18954.36278704 entropy T*S EENTRO = 0.05079813 eigenvalues EBANDS = -2134.10285983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01534988 eV energy without entropy = -383.06614800 energy(sigma->0) = -383.03228259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4333125E-04 (-0.1725948E-06) number of electron 184.0000027 magnetization augmentation part 6.1442161 magnetization Broyden mixing: rms(total) = 0.21841E-03 rms(broyden)= 0.21775E-03 rms(prec ) = 0.24088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6973 8.6002 6.2135 3.3517 2.4933 2.2494 2.2494 1.5563 1.5563 1.1128 1.1128 1.2393 1.2393 1.0489 1.0489 0.8868 0.8868 1.0585 1.0585 0.3596 0.3596 0.5340 0.5340 0.8840 0.8840 0.8064 0.8064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21699.15103687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84132376 PAW double counting = 19098.86040935 -18954.43196805 entropy T*S EENTRO = 0.05080232 eigenvalues EBANDS = -2134.09338150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01539321 eV energy without entropy = -383.06619553 energy(sigma->0) = -383.03232732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2168634E-04 (-0.8777407E-07) number of electron 184.0000027 magnetization augmentation part 6.1442091 magnetization Broyden mixing: rms(total) = 0.11750E-03 rms(broyden)= 0.11740E-03 rms(prec ) = 0.13151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6993 8.6751 6.2045 3.7003 2.1750 2.1750 2.3471 2.2841 1.4243 1.4243 1.0451 1.0451 1.1430 1.1430 1.2072 0.8896 0.8896 0.3596 0.3596 0.5340 0.5340 1.0369 1.0369 0.9001 0.9001 0.8055 0.8055 0.8369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21699.15485423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84128603 PAW double counting = 19098.83400557 -18954.40556787 entropy T*S EENTRO = 0.05080457 eigenvalues EBANDS = -2134.08954674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01541490 eV energy without entropy = -383.06621947 energy(sigma->0) = -383.03234975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9723663E-05 (-0.4734931E-07) number of electron 184.0000027 magnetization augmentation part 6.1442091 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15342.66675218 -Hartree energ DENC = -21699.15876407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84127192 PAW double counting = 19098.72364577 -18954.29517791 entropy T*S EENTRO = 0.05080273 eigenvalues EBANDS = -2134.08566085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01542462 eV energy without entropy = -383.06622735 energy(sigma->0) = -383.03235886 -------------------------------------------------------------------------------------------------------- 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 -57.5420 2 -57.3798 3 -57.9383 4 -57.6322 5 -57.4921 6 -58.0516 7 -93.0088 8 -93.4866 9 -92.9701 10 -92.7190 11 -92.7159 12 -93.1741 13 -93.6133 14 -93.1642 15 -92.8070 16 -92.7870 17 -79.3140 18 -79.6354 19 -80.3972 20 -80.2105 21 -79.6894 22 -79.8988 23 -80.5420 24 -80.3110 25 -71.9475 26 -72.2101 27 -72.1181 28 -71.9511 29 -72.1644 30 -72.3142 31 -41.6618 32 -41.5656 33 -43.3660 34 -41.1783 35 -41.1332 36 -41.2393 37 -41.7369 38 -41.7710 39 -41.7040 40 -44.7230 41 -44.6613 42 -39.6680 43 -39.6981 44 -39.7847 45 -39.7349 46 -39.6780 47 -39.7868 48 -42.9094 49 -42.9320 50 -42.6156 51 -42.8565 52 -41.8395 53 -41.8024 54 -43.6779 55 -41.4894 56 -41.5515 57 -41.5740 58 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-5.8229 2.00007 89 -5.4106 2.06559 90 -5.3939 2.05418 91 -5.3541 1.99056 92 -5.3217 1.88959 93 -0.8406 -0.00000 94 -0.7379 -0.00000 95 -0.4076 -0.00000 96 -0.2774 -0.00000 97 -0.1891 -0.00000 98 -0.1128 -0.00000 99 -0.0208 -0.00000 100 0.0210 -0.00000 101 0.1743 0.00000 102 0.2431 0.00000 103 0.2645 0.00000 104 0.3519 0.00000 105 0.3824 0.00000 106 0.4234 0.00000 107 0.5157 0.00000 108 0.5619 0.00000 109 0.5882 0.00000 110 0.6251 0.00000 111 0.6717 0.00000 112 0.6737 0.00000 113 0.7025 0.00000 114 0.7250 0.00000 115 0.7698 0.00000 116 0.8027 0.00000 117 0.8123 0.00000 118 0.8377 0.00000 119 0.8486 0.00000 120 0.8862 0.00000 121 0.9093 0.00000 122 0.9337 0.00000 123 0.9783 0.00000 124 1.0591 0.00000 125 1.0773 0.00000 126 1.0871 0.00000 127 1.1213 0.00000 128 1.1406 0.00000 129 1.1696 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010 -0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003 0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632 total augmentation occupancy for first ion, spin component: 1 7.242 -3.067 0.100 0.201 -0.040 0.015 0.031 -0.006 -3.067 1.326 -0.075 -0.159 0.038 -0.008 -0.017 0.004 0.100 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 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 4801.27691 4671.19878 5870.17831 712.14185 -482.13339 1207.02463 Hartree 6756.53973 6796.24749 8146.37427 622.12092 -409.61026 1167.23681 E(xc) -724.29027 -724.76583 -724.60153 0.22923 -0.31782 -0.01140 Local -13546.36677-13456.38236-15988.35404 -1329.06843 870.60180 -2377.17836 n-local -65.58473 -61.64117 -63.14553 -0.85683 -0.03685 -2.24478 augment 10.81491 10.08705 10.00252 -0.31255 1.41152 -0.00409 Kinetic 2749.57007 2743.24157 2727.36250 -2.40423 21.09729 7.13252 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.2774045 -9.2517272 -9.4207481 1.8499564 1.0122857 1.9553272 in kB -0.9394820 -1.6469897 -1.6770788 0.3293287 0.1802068 0.3480868 external PRESSURE = -1.4211835 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.105E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.329E+01 0.891E-04 -.230E-04 0.141E-03 0.638E+02 0.184E+03 0.284E+02 -.635E+02 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-.308E+02 -.573E+02 -.570E+02 0.321E+02 0.643E+02 0.588E+02 -.130E+01 -.689E+01 -.172E+01 -.101E-04 -.996E-05 0.255E-04 -.779E+02 0.581E+02 -.461E+02 0.837E+02 -.623E+02 0.476E+02 -.569E+01 0.416E+01 -.154E+01 -.230E-04 0.452E-04 0.157E-04 -.718E+02 0.121E+02 0.651E+02 0.770E+02 -.106E+02 -.698E+02 -.515E+01 -.157E+01 0.473E+01 0.136E-03 0.603E-04 -.120E-03 -.365E+02 0.840E+02 -.328E+02 0.385E+02 -.893E+02 0.371E+02 -.195E+01 0.535E+01 -.433E+01 0.420E-04 -.125E-03 0.117E-03 ----------------------------------------------------------------------------------------------- 0.332E+02 -.538E+02 -.327E+02 -.249E-12 -.995E-13 -.924E-13 -.331E+02 0.538E+02 0.328E+02 -.117E-02 0.191E-02 0.104E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63464 10.51550 5.03770 -0.000914 0.000461 -0.000716 8.19352 7.91176 4.30518 0.000823 -0.002571 0.007017 4.28711 9.09085 3.55664 0.008020 0.002210 -0.001865 19.20462 12.81338 7.15096 0.339957 0.131488 0.033476 16.43691 11.70230 7.30096 -0.294253 -0.296690 -0.070152 17.67424 15.54259 7.14998 0.000874 -0.007771 -0.005312 8.25300 9.77590 4.41153 -0.011059 -0.006867 -0.016867 5.23501 10.68449 3.82242 0.000774 0.008657 0.004500 10.99415 10.76254 5.54769 -0.086366 0.001170 -0.016367 13.60312 9.43204 5.50911 0.117258 0.261160 -0.052201 11.41984 8.41449 7.42681 -0.037097 -0.108130 0.000674 18.06436 11.54327 6.45518 -0.126303 0.042402 0.207939 19.10436 14.53634 6.47797 0.050392 0.084403 -0.019908 18.89711 8.46655 6.38087 0.025486 -0.050178 -0.038074 16.95247 6.44061 5.32487 -0.055701 -0.001287 -0.038977 16.79593 7.36032 8.24982 -0.003670 -0.010073 0.002172 8.62892 10.43536 2.94287 0.004730 -0.012920 -0.010700 9.44959 10.18443 5.47394 -0.072891 0.025324 0.019523 5.96948 11.20512 2.40888 -0.001697 0.001203 0.011365 4.17320 11.90504 4.22746 0.003307 0.008604 0.003835 17.89467 11.69652 4.81172 0.003729 0.002594 0.168745 18.58435 10.02450 6.79472 0.154470 0.012943 -0.000262 18.97394 14.31655 4.82159 0.020637 0.003811 -0.007847 20.52989 15.36378 6.71348 0.039330 0.072243 -0.007675 12.00928 9.49092 6.18492 0.012148 -0.053782 -0.176800 10.55062 9.17225 8.70352 -0.048971 0.028365 0.060685 14.07807 11.10079 5.46507 0.704582 0.159133 -0.194291 17.53498 7.42780 6.64996 0.016597 0.025018 0.085355 17.85677 7.73636 9.54784 -0.012047 -0.016181 0.008274 17.99709 5.18546 4.75911 0.029947 -0.004253 0.011967 6.28618 9.94294 5.91454 -0.002319 0.003672 0.000726 6.87053 11.53237 5.39983 -0.000590 -0.006317 -0.005023 7.86472 10.83969 2.48148 -0.007639 0.001599 -0.005666 8.03856 7.45160 5.29229 -0.005238 -0.007445 0.009262 9.14480 7.53026 3.90409 0.000249 -0.000263 -0.002026 7.39013 7.57020 3.63485 -0.003154 0.001812 -0.003301 3.49187 9.21522 2.80567 -0.001705 0.001945 -0.001075 3.82090 8.73630 4.48968 0.000712 0.006857 -0.005330 4.95904 8.29454 3.20248 -0.004712 -0.007051 -0.001406 5.41276 11.66397 1.76034 -0.008608 0.005639 -0.004784 3.32155 11.65926 4.61838 -0.007927 -0.014669 0.005697 11.48485 11.15862 4.20425 -0.045595 -0.016157 -0.059747 10.96366 11.93469 6.46664 0.008363 0.031538 0.026657 14.39111 8.45259 6.33625 -0.038213 0.128492 -0.109624 13.73279 9.08920 4.07540 -0.158309 -0.362204 -0.218956 10.48454 7.43503 6.81417 -0.070906 -0.089942 0.024052 12.61184 7.73378 8.00345 0.007690 -0.009796 0.022601 9.60366 9.50353 8.53347 -0.003497 0.003144 0.014554 11.03246 9.78218 9.35968 -0.010529 0.011981 0.018950 14.94680 11.34250 4.95708 -0.527256 -0.219645 -0.147182 14.20893 11.53182 6.37454 -0.318641 0.144240 0.271532 19.04747 12.82956 8.24246 0.065824 -0.004255 -0.013373 20.21495 12.43347 6.96627 0.411395 0.109147 0.043614 18.27962 12.53069 4.46599 -0.058960 0.011669 -0.010396 16.33962 11.47358 8.36731 0.397815 0.312688 0.209061 15.94796 10.84730 6.83619 -0.541197 -0.174882 -0.140333 15.89194 12.62107 7.03498 0.030193 -0.068681 0.126297 17.65058 16.55169 6.70901 0.011984 -0.017196 0.001004 17.73475 15.65389 8.24425 0.006683 -0.000630 -0.006502 16.71117 15.06138 6.92280 0.000635 -0.005404 -0.002980 19.21191 15.06596 4.25271 -0.006106 -0.008594 -0.007391 20.53989 16.06347 7.38373 0.005222 0.017030 -0.002797 19.24178 8.37241 4.92913 0.005491 -0.015326 -0.005079 20.07270 8.06715 7.20277 0.028261 -0.034373 0.016261 15.69821 5.80567 5.81774 -0.008257 -0.020983 0.005240 16.70441 7.30038 4.13512 -0.000670 0.010586 -0.026259 15.68471 8.35063 8.35734 0.025577 -0.012486 0.012837 16.27920 5.97202 8.42635 0.005478 0.000399 -0.010722 18.04847 8.70641 9.77859 0.000169 0.051182 0.010806 18.66424 7.15573 9.75201 0.057691 -0.043068 0.016619 18.73858 5.41251 4.09929 -0.022084 -0.021066 0.018932 18.28522 4.43295 5.38173 0.000589 0.006325 -0.032259 ----------------------------------------------------------------------------------- total drift: 0.054711 -0.027458 0.041278 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0154246195 eV energy without entropy= -383.0662273512 energy(sigma->0) = -383.03235886 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.674 1.512 0.014 2.200 5 0.676 1.526 0.018 2.220 6 0.671 1.504 0.017 2.192 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.317 1.948 9 0.679 0.963 0.267 1.909 10 0.683 0.992 0.239 1.914 11 0.680 0.989 0.240 1.910 12 0.668 0.982 0.351 2.000 13 0.672 0.961 0.320 1.954 14 0.674 0.968 0.276 1.918 15 0.679 0.983 0.237 1.899 16 0.680 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.945 0.010 4.200 22 1.234 2.982 0.005 4.221 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.204 0.006 3.184 26 0.963 2.237 0.014 3.214 27 0.979 2.209 0.015 3.204 28 0.975 2.196 0.006 3.176 29 0.961 2.244 0.014 3.219 30 0.965 2.231 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.153 0.001 0.000 0.154 46 0.153 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 0.157 0.004 0.000 0.161 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.163 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.164 0.002 0.000 0.167 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.14 55.85 3.06 92.05 total amount of memory used by VASP MPI-rank0 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 714.467 User time (sec): 636.416 System time (sec): 78.052 Elapsed time (sec): 715.146 Maximum memory used (kb): 1305460. Average memory used (kb): N/A Minor page faults: 379225 Major page faults: 0 Voluntary context switches: 13486