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 07:59:32 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 0.335- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.273 0.395 0.287- 36 1.10 34 1.10 35 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 0.651 0.644 0.478- 53 1.11 52 1.12 12 1.83 13 1.88 5 0.562 0.584 0.518- 55 1.14 57 1.16 56 1.19 12 1.82 6 0.590 0.777 0.477- 59 1.10 60 1.10 58 1.10 13 1.89 7 0.274 0.489 0.293- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.174 0.535 0.254- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.365 0.538 0.368- 42 1.48 43 1.51 18 1.65 25 1.75 10 0.445 0.469 0.345- 45 1.51 44 1.58 25 1.72 27 1.93 11 0.379 0.419 0.496- 47 1.51 46 1.51 26 1.74 25 1.77 12 0.610 0.580 0.443- 22 1.65 21 1.70 5 1.82 4 1.83 13 0.639 0.729 0.431- 24 1.67 23 1.68 4 1.88 6 1.89 14 0.631 0.422 0.427- 64 1.49 63 1.51 22 1.65 28 1.74 15 0.565 0.322 0.355- 65 1.50 66 1.51 30 1.73 28 1.76 16 0.560 0.368 0.551- 67 1.48 68 1.50 29 1.72 28 1.76 17 0.287 0.519 0.194- 33 0.99 7 1.65 18 0.312 0.512 0.365- 9 1.65 7 1.65 19 0.199 0.562 0.161- 40 0.98 8 1.67 20 0.139 0.595 0.283- 41 0.98 8 1.66 21 0.592 0.588 0.336- 54 1.00 12 1.70 22 0.626 0.502 0.453- 14 1.65 12 1.65 23 0.633 0.716 0.321- 61 0.97 13 1.68 24 0.686 0.773 0.445- 62 0.96 13 1.67 25 0.396 0.470 0.406- 10 1.72 9 1.75 11 1.77 26 0.351 0.458 0.582- 48 1.01 49 1.02 11 1.74 27 0.445 0.563 0.318- 51 1.15 50 1.21 10 1.93 28 0.585 0.372 0.444- 14 1.74 15 1.76 16 1.76 29 0.596 0.386 0.636- 69 1.03 70 1.04 16 1.72 30 0.600 0.259 0.316- 72 1.01 71 1.01 15 1.73 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.359- 1 1.10 33 0.262 0.542 0.164- 17 0.99 34 0.268 0.372 0.353- 2 1.10 35 0.305 0.376 0.261- 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 0.584 0.117- 19 0.98 41 0.110 0.582 0.309- 20 0.98 42 0.381 0.557 0.278- 9 1.48 43 0.366 0.597 0.431- 9 1.51 44 0.479 0.436 0.411- 10 1.58 45 0.452 0.434 0.257- 10 1.51 46 0.348 0.368 0.457- 11 1.51 47 0.420 0.386 0.533- 11 1.51 48 0.320 0.475 0.569- 26 1.01 49 0.367 0.489 0.624- 26 1.02 50 0.485 0.560 0.314- 27 1.21 51 0.431 0.586 0.383- 27 1.15 52 0.639 0.642 0.548- 4 1.12 53 0.687 0.630 0.469- 4 1.11 54 0.606 0.624 0.300- 21 1.00 55 0.564 0.590 0.593- 5 1.14 56 0.557 0.528 0.495- 5 1.19 57 0.537 0.621 0.486- 5 1.16 58 0.589 0.827 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 0.282- 23 0.97 62 0.685 0.805 0.493- 24 0.96 63 0.642 0.418 0.328- 14 1.51 64 0.670 0.402 0.481- 14 1.49 65 0.523 0.290 0.389- 15 1.50 66 0.557 0.365 0.276- 15 1.51 67 0.524 0.417 0.562- 16 1.48 68 0.543 0.298 0.562- 16 1.50 69 0.602 0.435 0.653- 29 1.03 70 0.624 0.357 0.652- 29 1.04 71 0.624 0.270 0.273- 30 1.01 72 0.609 0.221 0.357- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.220702620 0.526117790 0.334914600 0.272951000 0.395305750 0.287392560 0.142861230 0.454775900 0.236695570 0.651010630 0.643659440 0.477528500 0.562367310 0.584305450 0.518025730 0.589647430 0.776586570 0.476933650 0.274151500 0.488638190 0.292884080 0.174208320 0.534663040 0.254443470 0.364570710 0.537904190 0.368178020 0.444817150 0.468628020 0.344570570 0.379199300 0.419076180 0.495563280 0.610257190 0.580370320 0.443182840 0.639123490 0.728907600 0.431037790 0.631144830 0.422258080 0.426557960 0.565470400 0.321560040 0.355365430 0.560324910 0.367570710 0.550776450 0.287043820 0.519467140 0.193906110 0.312467070 0.512014540 0.365351850 0.198597130 0.561611170 0.161153430 0.138781320 0.594684770 0.283141620 0.592313530 0.587653160 0.336111560 0.625706820 0.501702130 0.453450320 0.632871920 0.716173150 0.321031400 0.685637070 0.773264370 0.445385600 0.396470870 0.470358010 0.406143320 0.350638550 0.457937550 0.581920250 0.445295000 0.563292010 0.318073880 0.584866050 0.371506990 0.444106790 0.596393120 0.386472210 0.635845930 0.599595600 0.258553550 0.316191280 0.209416520 0.497459730 0.393523210 0.229239690 0.576677420 0.358985110 0.261987860 0.542104850 0.163971630 0.267665160 0.371969360 0.352979860 0.304670680 0.376237690 0.260634780 0.246211710 0.378672730 0.242376580 0.116299660 0.461095380 0.186707420 0.127221480 0.437455150 0.299099830 0.165028620 0.414511090 0.213470120 0.179627720 0.583894220 0.116845570 0.110206060 0.581551290 0.308856550 0.380635700 0.557339520 0.278471700 0.365897770 0.596716990 0.431362750 0.479122430 0.435655370 0.411072190 0.452106030 0.433715330 0.256652070 0.347637110 0.367955600 0.456514810 0.420259930 0.386387260 0.533368750 0.319747000 0.475456180 0.569403320 0.366759630 0.489483870 0.624053890 0.485419450 0.560316380 0.314474490 0.431463600 0.586295050 0.382551040 0.639336670 0.642325750 0.548353770 0.686520050 0.629739440 0.468661620 0.606233980 0.624446020 0.300291820 0.563973460 0.590349290 0.593296070 0.557246920 0.527912070 0.495105460 0.537258220 0.621468980 0.485776760 0.588763960 0.827146590 0.447307690 0.591492020 0.782842300 0.549863410 0.557195970 0.753174470 0.461840470 0.640292350 0.752946430 0.282043550 0.685128960 0.805344590 0.492910580 0.641613050 0.418042470 0.328300580 0.670346330 0.401997760 0.481341140 0.523489290 0.289864970 0.388623560 0.557058470 0.365472250 0.275590070 0.523797940 0.416940060 0.562096490 0.543046020 0.297838820 0.562381030 0.601600150 0.435450900 0.653251580 0.623729300 0.357054730 0.651784960 0.624259540 0.270034040 0.273160380 0.609185470 0.220942460 0.356587460 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) 0.22070262 0.52611779 0.33491460 0.27295100 0.39530575 0.28739256 0.14286123 0.45477590 0.23669557 0.65101063 0.64365944 0.47752850 0.56236731 0.58430545 0.51802573 0.58964743 0.77658657 0.47693365 0.27415150 0.48863819 0.29288408 0.17420832 0.53466304 0.25444347 0.36457071 0.53790419 0.36817802 0.44481715 0.46862802 0.34457057 0.37919930 0.41907618 0.49556328 0.61025719 0.58037032 0.44318284 0.63912349 0.72890760 0.43103779 0.63114483 0.42225808 0.42655796 0.56547040 0.32156004 0.35536543 0.56032491 0.36757071 0.55077645 0.28704382 0.51946714 0.19390611 0.31246707 0.51201454 0.36535185 0.19859713 0.56161117 0.16115343 0.13878132 0.59468477 0.28314162 0.59231353 0.58765316 0.33611156 0.62570682 0.50170213 0.45345032 0.63287192 0.71617315 0.32103140 0.68563707 0.77326437 0.44538560 0.39647087 0.47035801 0.40614332 0.35063855 0.45793755 0.58192025 0.44529500 0.56329201 0.31807388 0.58486605 0.37150699 0.44410679 0.59639312 0.38647221 0.63584593 0.59959560 0.25855355 0.31619128 0.20941652 0.49745973 0.39352321 0.22923969 0.57667742 0.35898511 0.26198786 0.54210485 0.16397163 0.26766516 0.37196936 0.35297986 0.30467068 0.37623769 0.26063478 0.24621171 0.37867273 0.24237658 0.11629966 0.46109538 0.18670742 0.12722148 0.43745515 0.29909983 0.16502862 0.41451109 0.21347012 0.17962772 0.58389422 0.11684557 0.11020606 0.58155129 0.30885655 0.38063570 0.55733952 0.27847170 0.36589777 0.59671699 0.43136275 0.47912243 0.43565537 0.41107219 0.45210603 0.43371533 0.25665207 0.34763711 0.36795560 0.45651481 0.42025993 0.38638726 0.53336875 0.31974700 0.47545618 0.56940332 0.36675963 0.48948387 0.62405389 0.48541945 0.56031638 0.31447449 0.43146360 0.58629505 0.38255104 0.63933667 0.64232575 0.54835377 0.68652005 0.62973944 0.46866162 0.60623398 0.62444602 0.30029182 0.56397346 0.59034929 0.59329607 0.55724692 0.52791207 0.49510546 0.53725822 0.62146898 0.48577676 0.58876396 0.82714659 0.44730769 0.59149202 0.78284230 0.54986341 0.55719597 0.75317447 0.46184047 0.64029235 0.75294643 0.28204355 0.68512896 0.80534459 0.49291058 0.64161305 0.41804247 0.32830058 0.67034633 0.40199776 0.48134114 0.52348929 0.28986497 0.38862356 0.55705847 0.36547225 0.27559007 0.52379794 0.41694006 0.56209649 0.54304602 0.29783882 0.56238103 0.60160015 0.43545090 0.65325158 0.62372930 0.35705473 0.65178496 0.62425954 0.27003404 0.27316038 0.60918547 0.22094246 0.35658746 position of ions in cartesian coordinates (Angst): 6.62107860 10.52235580 5.02371900 8.18853000 7.90611500 4.31088840 4.28583690 9.09551800 3.55043355 19.53031890 12.87318880 7.16292750 16.87101930 11.68610900 7.77038595 17.68942290 15.53173140 7.15400475 8.22454500 9.77276380 4.39326120 5.22624960 10.69326080 3.81665205 10.93712130 10.75808380 5.52267030 13.34451450 9.37256040 5.16855855 11.37597900 8.38152360 7.43344920 18.30771570 11.60740640 6.64774260 19.17370470 14.57815200 6.46556685 18.93434490 8.44516160 6.39836940 16.96411200 6.43120080 5.33048145 16.80974730 7.35141420 8.26164675 8.61131460 10.38934280 2.90859165 9.37401210 10.24029080 5.48027775 5.95791390 11.23222340 2.41730145 4.16343960 11.89369540 4.24712430 17.76940590 11.75306320 5.04167340 18.77120460 10.03404260 6.80175480 18.98615760 14.32346300 4.81547100 20.56911210 15.46528740 6.68078400 11.89412610 9.40716020 6.09214980 10.51915650 9.15875100 8.72880375 13.35885000 11.26584020 4.77110820 17.54598150 7.43013980 6.66160185 17.89179360 7.72944420 9.53768895 17.98786800 5.17107100 4.74286920 6.28249560 9.94919460 5.90284815 6.87719070 11.53354840 5.38477665 7.85963580 10.84209700 2.45957445 8.02995480 7.43938720 5.29469790 9.14012040 7.52475380 3.90952170 7.38635130 7.57345460 3.63564870 3.48898980 9.22190760 2.80061130 3.81664440 8.74910300 4.48649745 4.95085860 8.29022180 3.20205180 5.38883160 11.67788440 1.75268355 3.30618180 11.63102580 4.63284825 11.41907100 11.14679040 4.17707550 10.97693310 11.93433980 6.47044125 14.37367290 8.71310740 6.16608285 13.56318090 8.67430660 3.84978105 10.42911330 7.35911200 6.84772215 12.60779790 7.72774520 8.00053125 9.59241000 9.50912360 8.54104980 11.00278890 9.78967740 9.36080835 14.56258350 11.20632760 4.71711735 12.94390800 11.72590100 5.73826560 19.18010010 12.84651500 8.22530655 20.59560150 12.59478880 7.02992430 18.18701940 12.48892040 4.50437730 16.91920380 11.80698580 8.89944105 16.71740760 10.55824140 7.42658190 16.11774660 12.42937960 7.28665140 17.66291880 16.54293180 6.70961535 17.74476060 15.65684600 8.24795115 16.71587910 15.06348940 6.92760705 19.20877050 15.05892860 4.23065325 20.55386880 16.10689180 7.39365870 19.24839150 8.36084940 4.92450870 20.11038990 8.03995520 7.22011710 15.70467870 5.79729940 5.82935340 16.71175410 7.30944500 4.13385105 15.71393820 8.33880120 8.43144735 16.29138060 5.95677640 8.43571545 18.04800450 8.70901800 9.79877370 18.71187900 7.14109460 9.77677440 18.72778620 5.40068080 4.09740570 18.27556410 4.41884920 5.34881190 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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 2387 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) : 0.1434692E+04 (-0.4414745E+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 = 14942.21890516 -Hartree energ DENC = -20479.49336753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.33408606 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02872260 eigenvalues EBANDS = -1097.24644590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1434.69185258 eV energy without entropy = 1434.66312998 energy(sigma->0) = 1434.68227838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1199511E+04 (-0.1125109E+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 = 14942.21890516 -Hartree energ DENC = -20479.49336753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.33408606 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04017132 eigenvalues EBANDS = -2296.76891523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.18083196 eV energy without entropy = 235.14066064 energy(sigma->0) = 235.16744152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5969429E+03 (-0.5928884E+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 = 14942.21890516 -Hartree energ DENC = -20479.49336753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.33408606 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01504397 eigenvalues EBANDS = -2893.68668921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.76206937 eV energy without entropy = -361.77711334 energy(sigma->0) = -361.76708403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6654957E+02 (-0.6626713E+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 = 14942.21890516 -Hartree energ DENC = -20479.49336753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.33408606 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159662 eigenvalues EBANDS = -2960.23281559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.31164309 eV energy without entropy = -428.32323972 energy(sigma->0) = -428.31550863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1479001E+01 (-0.1475901E+01) number of electron 184.0000007 magnetization augmentation part 8.1832871 magnetization Broyden mixing: rms(total) = 0.41972E+01 rms(broyden)= 0.41948E+01 rms(prec ) = 0.43560E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -20479.49336753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.33408606 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159661 eigenvalues EBANDS = -2961.71181665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.79064417 eV energy without entropy = -429.80224078 energy(sigma->0) = -429.79450971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4440192E+02 (-0.1471193E+02) number of electron 184.0000012 magnetization augmentation part 6.2702862 magnetization Broyden mixing: rms(total) = 0.20484E+01 rms(broyden)= 0.20476E+01 rms(prec ) = 0.20858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 1.1373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -20901.37792652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.09887966 PAW double counting = 10012.31363083 -9866.67585532 entropy T*S EENTRO = 0.03764635 eigenvalues EBANDS = -2515.24571474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.38872899 eV energy without entropy = -385.42637534 energy(sigma->0) = -385.40127777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3251266E+01 (-0.1261026E+01) number of electron 184.0000011 magnetization augmentation part 6.0059515 magnetization Broyden mixing: rms(total) = 0.10274E+01 rms(broyden)= 0.10271E+01 rms(prec ) = 0.10528E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 1.2776 1.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21035.61486633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.73202101 PAW double counting = 14684.81386522 -14539.78706811 entropy T*S EENTRO = 0.03404357 eigenvalues EBANDS = -2384.77606873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.13746261 eV energy without entropy = -382.17150618 energy(sigma->0) = -382.14881047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1435502E+01 (-0.2024405E+00) number of electron 184.0000012 magnetization augmentation part 6.0943665 magnetization Broyden mixing: rms(total) = 0.42963E+00 rms(broyden)= 0.42956E+00 rms(prec ) = 0.44823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 2.2510 1.0633 1.0633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21110.18822023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.65714575 PAW double counting = 16830.05134922 -16685.22224061 entropy T*S EENTRO = 0.05714749 eigenvalues EBANDS = -2312.51775302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.70196066 eV energy without entropy = -380.75910815 energy(sigma->0) = -380.72100982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5435142E+00 (-0.8190246E-01) number of electron 184.0000011 magnetization augmentation part 6.0621788 magnetization Broyden mixing: rms(total) = 0.14614E+00 rms(broyden)= 0.14587E+00 rms(prec ) = 0.16844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 2.3085 1.0541 1.0541 0.7626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21191.70821471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.67857444 PAW double counting = 18454.50778191 -18309.94414550 entropy T*S EENTRO = 0.05153760 eigenvalues EBANDS = -2234.20459098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.15844650 eV energy without entropy = -380.20998410 energy(sigma->0) = -380.17562570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.5562594E-01 (-0.8187686E-01) number of electron 184.0000011 magnetization augmentation part 6.0623946 magnetization Broyden mixing: rms(total) = 0.87353E-01 rms(broyden)= 0.87120E-01 rms(prec ) = 0.10387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 2.2752 1.3184 1.0218 1.0218 0.5296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21208.87820968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.16247849 PAW double counting = 18544.83345107 -18400.24551036 entropy T*S EENTRO = 0.04624362 eigenvalues EBANDS = -2217.48188446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.10282056 eV energy without entropy = -380.14906418 energy(sigma->0) = -380.11823510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3117465E-01 (-0.5602240E-02) number of electron 184.0000011 magnetization augmentation part 6.0538499 magnetization Broyden mixing: rms(total) = 0.71308E-01 rms(broyden)= 0.71224E-01 rms(prec ) = 0.86722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 2.2909 1.2914 0.9124 0.9124 0.7385 0.6548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21224.28778660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.45999952 PAW double counting = 18554.30008493 -18409.66111993 entropy T*S EENTRO = 0.04700250 eigenvalues EBANDS = -2202.39043710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07164591 eV energy without entropy = -380.11864841 energy(sigma->0) = -380.08731341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1024218E-01 (-0.3830783E-02) number of electron 184.0000011 magnetization augmentation part 6.0577222 magnetization Broyden mixing: rms(total) = 0.64287E-01 rms(broyden)= 0.64196E-01 rms(prec ) = 0.78844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2104 2.1650 2.1650 1.0768 1.0768 0.7995 0.7995 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21231.20403572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.57961557 PAW double counting = 18555.88491785 -18411.22940750 entropy T*S EENTRO = 0.05418485 eigenvalues EBANDS = -2195.60728953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.06140373 eV energy without entropy = -380.11558858 energy(sigma->0) = -380.07946535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2982995E-01 (-0.3919968E-02) number of electron 184.0000011 magnetization augmentation part 6.0554453 magnetization Broyden mixing: rms(total) = 0.31631E-01 rms(broyden)= 0.31589E-01 rms(prec ) = 0.44528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 2.3840 2.3840 1.0678 1.0678 0.9084 0.9084 0.6394 0.4026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21252.80982970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.91408905 PAW double counting = 18529.50532882 -18384.78683160 entropy T*S EENTRO = 0.05850654 eigenvalues EBANDS = -2174.37344765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.03157378 eV energy without entropy = -380.09008032 energy(sigma->0) = -380.05107596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2717514E-02 (-0.1893433E-02) number of electron 184.0000011 magnetization augmentation part 6.0491278 magnetization Broyden mixing: rms(total) = 0.39507E-01 rms(broyden)= 0.39418E-01 rms(prec ) = 0.48201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1970 2.5547 2.5547 1.1068 1.1068 0.8259 0.8259 0.7993 0.5330 0.4662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21264.39706838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08759878 PAW double counting = 18520.02724718 -18375.29099006 entropy T*S EENTRO = 0.05227301 eigenvalues EBANDS = -2162.96852755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.02885626 eV energy without entropy = -380.08112927 energy(sigma->0) = -380.04628060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2309312E-03 (-0.6982025E-03) number of electron 184.0000011 magnetization augmentation part 6.0528636 magnetization Broyden mixing: rms(total) = 0.23425E-01 rms(broyden)= 0.23334E-01 rms(prec ) = 0.31031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 3.1971 2.5332 1.1555 1.1555 1.0713 1.0713 1.0515 0.6674 0.4604 0.4604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21273.26641466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19620833 PAW double counting = 18514.92893425 -18370.17459440 entropy T*S EENTRO = 0.05589478 eigenvalues EBANDS = -2154.22926439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.02862533 eV energy without entropy = -380.08452011 energy(sigma->0) = -380.04725693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7329133E-02 (-0.8079098E-03) number of electron 184.0000011 magnetization augmentation part 6.0506033 magnetization Broyden mixing: rms(total) = 0.15436E-01 rms(broyden)= 0.15421E-01 rms(prec ) = 0.20291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 3.4761 2.5104 1.3368 1.1835 1.1835 1.0073 1.0073 0.7387 0.5322 0.4998 0.4998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21286.11963753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.33140005 PAW double counting = 18497.89160161 -18353.12293508 entropy T*S EENTRO = 0.05406730 eigenvalues EBANDS = -2141.53106156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.03595447 eV energy without entropy = -380.09002177 energy(sigma->0) = -380.05397690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6950547E-02 (-0.3130980E-03) number of electron 184.0000011 magnetization augmentation part 6.0494342 magnetization Broyden mixing: rms(total) = 0.95924E-02 rms(broyden)= 0.95574E-02 rms(prec ) = 0.13283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 3.9417 2.4769 1.5194 1.0777 1.0777 1.0578 1.0578 1.0681 0.8513 0.4900 0.4917 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21291.61590126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37033732 PAW double counting = 18489.42749895 -18344.65795148 entropy T*S EENTRO = 0.05241383 eigenvalues EBANDS = -2136.07991313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.04290501 eV energy without entropy = -380.09531885 energy(sigma->0) = -380.06037629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8406763E-02 (-0.1715820E-03) number of electron 184.0000011 magnetization augmentation part 6.0488484 magnetization Broyden mixing: rms(total) = 0.10053E-01 rms(broyden)= 0.10044E-01 rms(prec ) = 0.12432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 4.5545 2.5028 1.8529 1.5409 1.1245 1.1245 0.9392 0.9392 1.0200 0.7952 0.5381 0.4915 0.4915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21297.19546486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40297516 PAW double counting = 18483.38396327 -18338.61213066 entropy T*S EENTRO = 0.05181475 eigenvalues EBANDS = -2130.54308017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.05131178 eV energy without entropy = -380.10312652 energy(sigma->0) = -380.06858336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9412466E-02 (-0.9612562E-04) number of electron 184.0000011 magnetization augmentation part 6.0491307 magnetization Broyden mixing: rms(total) = 0.56906E-02 rms(broyden)= 0.56864E-02 rms(prec ) = 0.69686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 5.6488 2.5177 2.5177 1.2845 1.2845 0.9779 0.9779 1.0449 1.0449 1.0212 0.7432 0.4922 0.4922 0.5193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21301.78601736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41917722 PAW double counting = 18481.75958336 -18336.98732090 entropy T*S EENTRO = 0.05215577 eigenvalues EBANDS = -2125.97891309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.06072424 eV energy without entropy = -380.11288001 energy(sigma->0) = -380.07810950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5517678E-02 (-0.5757762E-04) number of electron 184.0000011 magnetization augmentation part 6.0494259 magnetization Broyden mixing: rms(total) = 0.31048E-02 rms(broyden)= 0.30910E-02 rms(prec ) = 0.39371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 6.0973 2.8033 2.4421 1.4224 1.4224 1.1449 0.9540 0.9540 1.0369 1.0369 0.8086 0.8086 0.4924 0.4924 0.5224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21303.99517714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42405269 PAW double counting = 18482.63135657 -18337.85865274 entropy T*S EENTRO = 0.05247708 eigenvalues EBANDS = -2123.78090912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.06624192 eV energy without entropy = -380.11871900 energy(sigma->0) = -380.08373428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4240149E-02 (-0.1914608E-04) number of electron 184.0000011 magnetization augmentation part 6.0492168 magnetization Broyden mixing: rms(total) = 0.30976E-02 rms(broyden)= 0.30944E-02 rms(prec ) = 0.37381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5540 6.8101 3.1504 2.4351 1.5760 1.5760 0.9857 0.9857 1.0526 1.0526 1.0895 0.9538 0.9538 0.7378 0.4923 0.4923 0.5205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21304.69338424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41788275 PAW double counting = 18485.98727102 -18341.21441723 entropy T*S EENTRO = 0.05217265 eigenvalues EBANDS = -2123.08061778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07048207 eV energy without entropy = -380.12265472 energy(sigma->0) = -380.08787295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3536693E-02 (-0.1647768E-04) number of electron 184.0000011 magnetization augmentation part 6.0492293 magnetization Broyden mixing: rms(total) = 0.13700E-02 rms(broyden)= 0.13677E-02 rms(prec ) = 0.18203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6028 7.2916 3.5423 2.3190 2.3190 1.2291 1.2291 1.1915 1.1915 0.9640 0.9640 0.9384 0.9384 0.8622 0.7608 0.4924 0.4924 0.5212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21305.31859242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41395214 PAW double counting = 18489.29802192 -18344.52504879 entropy T*S EENTRO = 0.05229802 eigenvalues EBANDS = -2122.45526038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07401876 eV energy without entropy = -380.12631678 energy(sigma->0) = -380.09145144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2459798E-02 (-0.1283179E-04) number of electron 184.0000011 magnetization augmentation part 6.0493899 magnetization Broyden mixing: rms(total) = 0.10595E-02 rms(broyden)= 0.10558E-02 rms(prec ) = 0.12970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6473 7.7059 3.9159 2.4763 2.4763 1.4063 1.4063 0.9698 0.9698 1.0305 1.0305 1.1081 1.0464 1.0464 0.7780 0.7780 0.4925 0.4925 0.5215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21305.50897040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40774448 PAW double counting = 18490.76378724 -18345.99016697 entropy T*S EENTRO = 0.05245299 eigenvalues EBANDS = -2122.26193665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07647856 eV energy without entropy = -380.12893155 energy(sigma->0) = -380.09396289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1146301E-02 (-0.4530607E-05) number of electron 184.0000011 magnetization augmentation part 6.0493346 magnetization Broyden mixing: rms(total) = 0.87618E-03 rms(broyden)= 0.87583E-03 rms(prec ) = 0.10446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6763 7.9025 4.4233 2.5440 2.5440 1.5407 1.5407 1.1562 1.1562 0.9687 0.9687 0.9831 0.9831 0.9751 0.9751 0.9316 0.7505 0.4924 0.4924 0.5213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21305.64622885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40660043 PAW double counting = 18490.52074670 -18345.74719705 entropy T*S EENTRO = 0.05246618 eigenvalues EBANDS = -2122.12462303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07762486 eV energy without entropy = -380.13009105 energy(sigma->0) = -380.09511359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5581443E-03 (-0.1596453E-05) number of electron 184.0000011 magnetization augmentation part 6.0492582 magnetization Broyden mixing: rms(total) = 0.40452E-03 rms(broyden)= 0.40399E-03 rms(prec ) = 0.51401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7209 8.2417 4.9183 2.6725 2.6725 1.6197 1.6197 1.2791 1.2791 0.9696 0.9696 1.0753 1.0753 1.0474 0.9567 0.9567 0.4924 0.4924 0.5214 0.7791 0.7791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21305.68928954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40590767 PAW double counting = 18490.05630394 -18345.28299055 entropy T*S EENTRO = 0.05242171 eigenvalues EBANDS = -2122.08114700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07818301 eV energy without entropy = -380.13060472 energy(sigma->0) = -380.09565691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2781700E-03 (-0.8510306E-06) number of electron 184.0000011 magnetization augmentation part 6.0492316 magnetization Broyden mixing: rms(total) = 0.23408E-03 rms(broyden)= 0.23274E-03 rms(prec ) = 0.29835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7464 8.3020 5.3833 2.6596 2.6596 1.8532 1.8532 1.2879 1.2879 1.3199 0.9723 0.9723 1.0601 1.0601 1.0004 1.0004 0.8734 0.8734 0.7499 0.4924 0.4924 0.5214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21305.73615403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40594126 PAW double counting = 18489.73693849 -18344.96360987 entropy T*S EENTRO = 0.05238547 eigenvalues EBANDS = -2122.03457326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07846118 eV energy without entropy = -380.13084665 energy(sigma->0) = -380.09592300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1437276E-03 (-0.4651382E-06) number of electron 184.0000011 magnetization augmentation part 6.0492418 magnetization Broyden mixing: rms(total) = 0.12553E-03 rms(broyden)= 0.12533E-03 rms(prec ) = 0.17326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7943 8.6336 5.7487 3.2663 2.5662 2.3928 1.6102 1.6102 1.2396 1.2396 0.9722 0.9722 1.1733 1.0042 1.0042 1.0450 1.0450 0.4924 0.4924 0.5214 0.8480 0.8480 0.7490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21305.75343608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40594174 PAW double counting = 18489.59058672 -18344.81736985 entropy T*S EENTRO = 0.05240012 eigenvalues EBANDS = -2122.01733831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07860490 eV energy without entropy = -380.13100502 energy(sigma->0) = -380.09607161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7206714E-04 (-0.2841618E-06) number of electron 184.0000011 magnetization augmentation part 6.0492254 magnetization Broyden mixing: rms(total) = 0.21333E-03 rms(broyden)= 0.21281E-03 rms(prec ) = 0.24454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7861 8.6285 5.9505 3.4320 2.4321 2.4321 1.9664 1.4430 1.4430 1.1978 1.1978 0.9708 0.9708 1.1235 1.1235 0.9693 0.9693 0.4924 0.4924 0.5214 0.8912 0.8912 0.7480 0.7937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21305.77004859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40598824 PAW double counting = 18489.38277371 -18344.60955889 entropy T*S EENTRO = 0.05237271 eigenvalues EBANDS = -2122.00081490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07867697 eV energy without entropy = -380.13104968 energy(sigma->0) = -380.09613454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2531022E-04 (-0.1300239E-06) number of electron 184.0000011 magnetization augmentation part 6.0492442 magnetization Broyden mixing: rms(total) = 0.11793E-03 rms(broyden)= 0.11714E-03 rms(prec ) = 0.13494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8144 8.6274 6.3851 3.7128 2.5762 2.5762 2.3457 1.5214 1.5214 1.2278 1.2278 0.9723 0.9723 1.1821 1.0260 1.0260 1.0033 1.0033 0.9412 0.8215 0.7577 0.4924 0.4924 0.5214 0.6127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21305.77415035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40599414 PAW double counting = 18489.47139104 -18344.69814993 entropy T*S EENTRO = 0.05240001 eigenvalues EBANDS = -2121.99679794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07870228 eV energy without entropy = -380.13110229 energy(sigma->0) = -380.09616895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2013857E-04 (-0.9274510E-07) number of electron 184.0000011 magnetization augmentation part 6.0492416 magnetization Broyden mixing: rms(total) = 0.74816E-04 rms(broyden)= 0.74808E-04 rms(prec ) = 0.84692E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8275 8.7735 6.6964 4.2856 2.5890 2.5890 1.8956 1.6189 1.4584 1.4584 1.2655 1.2655 0.9710 0.9710 1.0194 1.0194 1.0184 1.0184 1.0462 0.4924 0.4924 0.5214 0.8801 0.8801 0.7580 0.7032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21305.77779485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40594324 PAW double counting = 18489.53556627 -18344.76231729 entropy T*S EENTRO = 0.05239525 eigenvalues EBANDS = -2121.99312579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07872242 eV energy without entropy = -380.13111767 energy(sigma->0) = -380.09618750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7494811E-05 (-0.4181881E-07) number of electron 184.0000011 magnetization augmentation part 6.0492416 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14942.21890516 -Hartree energ DENC = -21305.78137076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40596178 PAW double counting = 18489.50515697 -18344.73190718 entropy T*S EENTRO = 0.05239334 eigenvalues EBANDS = -2121.98957482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07872992 eV energy without entropy = -380.13112326 energy(sigma->0) = -380.09619436 -------------------------------------------------------------------------------------------------------- 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 -57.4896 2 -57.4074 3 -57.9278 4 -57.7196 5 -57.7002 6 -58.1008 7 -92.9947 8 -93.4260 9 -93.0809 10 -93.2696 11 -92.9146 12 -93.1322 13 -93.6866 14 -93.1270 15 -92.8484 16 -92.8044 17 -79.3485 18 -79.6203 19 -80.4233 20 -80.2034 21 -79.3835 22 -79.7222 23 -80.4521 24 -80.2718 25 -71.9473 26 -72.3845 27 -72.5402 28 -71.9705 29 -72.2390 30 -72.2801 31 -41.6582 32 -41.5550 33 -43.3436 34 -41.1906 35 -41.1625 36 -41.2685 37 -41.7260 38 -41.7579 39 -41.6920 40 -44.6139 41 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----------------------------------------------------------------------------------- 6.62108 10.52236 5.02372 -0.032980 -0.053881 -0.039582 8.18853 7.90611 4.31089 0.010445 0.017729 0.016392 4.28584 9.09552 3.55043 -0.038698 -0.017385 -0.011278 19.53032 12.87319 7.16293 -0.198563 0.119512 0.242181 16.87102 11.68611 7.77039 -1.540422 -0.537757 -0.689165 17.68942 15.53173 7.15400 0.107797 -0.098633 -0.030295 8.22455 9.77276 4.39326 -0.024492 0.000435 0.086128 5.22625 10.69326 3.81665 -0.032329 -0.171287 0.137508 10.93712 10.75808 5.52267 -1.084570 -0.522476 0.100143 13.34451 9.37256 5.16856 0.652035 1.409328 0.894905 11.37598 8.38152 7.43345 -0.160115 -0.278134 -0.362168 18.30772 11.60741 6.64774 -0.028673 -0.269730 -1.480585 19.17370 14.57815 6.46557 0.176442 -0.197798 -0.007982 18.93434 8.44516 6.39837 0.286191 0.232764 -0.247303 16.96411 6.43120 5.33048 -0.152752 0.266727 -0.168676 16.80975 7.35141 8.26165 0.095868 -0.222913 -0.016973 8.61131 10.38934 2.90859 -0.221570 0.135148 -0.130634 9.37401 10.24029 5.48028 -0.107082 0.105331 0.139810 5.95791 11.23222 2.41730 -0.256810 0.310421 -0.555169 4.16344 11.89370 4.24712 -0.487931 0.071659 0.169612 17.76941 11.75306 5.04167 0.635159 0.616982 0.284824 18.77120 10.03404 6.80175 0.342584 -0.144662 0.039616 18.98616 14.32346 4.81547 0.104800 -0.054612 0.313914 20.56911 15.46529 6.68078 -0.122892 -0.103296 -0.475107 11.89413 9.40716 6.09215 -0.528932 -0.162173 0.108477 10.51916 9.15875 8.72880 0.523399 -0.208128 -0.300249 13.35885 11.26584 4.77111 3.940442 -1.944632 1.823310 17.54598 7.43014 6.66160 0.009798 0.105621 0.030868 17.89179 7.72944 9.53769 0.765315 -0.102757 0.426700 17.98787 5.17107 4.74287 -0.346329 0.251537 0.063111 6.28250 9.94919 5.90285 -0.022313 -0.000218 0.015857 6.87719 11.53355 5.38478 -0.007997 0.007206 -0.006149 7.85964 10.84210 2.45957 0.187979 -0.130166 0.113541 8.02995 7.43939 5.29470 -0.008195 0.033616 -0.002110 9.14012 7.52475 3.90952 -0.011305 0.014822 -0.007490 7.38635 7.57345 3.63565 -0.010825 -0.054098 -0.021022 3.48899 9.22191 2.80061 0.006485 -0.022701 0.001512 3.81664 8.74910 4.48650 0.012403 0.017295 -0.032198 4.95086 8.29022 3.20205 -0.008276 0.026437 -0.006348 5.38883 11.67788 1.75268 0.320539 -0.249047 0.374995 3.30618 11.63103 4.63285 0.305611 0.093262 -0.140722 11.41907 11.14679 4.17708 -0.643491 0.046216 -0.107863 10.97693 11.93434 6.47044 0.067861 -0.183161 -0.077740 14.37367 8.71311 6.16608 -0.394776 0.648634 -0.828667 13.56318 8.67431 3.84978 -0.346548 0.150938 0.145604 10.42911 7.35911 6.84772 0.166524 0.151122 0.307927 12.60780 7.72775 8.00053 -0.191177 0.152820 -0.101982 9.59241 9.50912 8.54105 -0.448620 0.113491 -0.084761 11.00279 9.78968 9.36081 0.120389 0.030518 0.072564 14.56258 11.20633 4.71712 -3.461051 1.358947 0.626569 12.94391 11.72590 5.73827 2.264996 -0.895523 -2.331878 19.18010 12.84651 8.22531 0.897506 0.298207 -0.155941 20.59560 12.59479 7.02992 -0.311616 0.248084 0.194889 18.18702 12.48892 4.50438 -0.461274 -0.665008 0.820716 16.91920 11.80699 8.89944 0.077305 -0.287379 -1.321946 16.71741 10.55824 7.42658 -1.159850 1.875025 1.203542 16.11775 12.42938 7.28665 0.706175 -1.408891 0.927070 17.66292 16.54293 6.70962 0.056890 -0.088447 0.010223 17.74476 15.65685 8.24795 0.036057 -0.026840 -0.030656 16.71588 15.06349 6.92761 0.184594 -0.067897 -0.018977 19.20877 15.05893 4.23065 0.035373 0.206881 -0.168046 20.55387 16.10689 7.39366 0.064493 0.437389 0.363934 19.24839 8.36085 4.92451 -0.022711 -0.092140 0.217108 20.11039 8.03996 7.22012 -0.016147 -0.212291 -0.055086 15.70468 5.79730 5.82935 0.072793 0.035556 -0.011541 16.71175 7.30945 4.13385 0.033854 -0.157634 0.196273 15.71394 8.33880 8.43145 -0.111055 0.075215 -0.106815 16.29138 5.95678 8.43572 0.042688 0.088408 -0.025890 18.04800 8.70902 9.79877 -0.024245 -0.404674 -0.066099 18.71188 7.14109 9.77677 -0.654287 0.517670 -0.231352 18.72779 5.40068 4.09741 0.282893 0.117400 -0.286824 18.27556 4.41885 5.34881 0.087216 -0.351986 0.273449 ----------------------------------------------------------------------------------- total drift: -0.002727 -0.032468 0.043348 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.0787299155 eV energy without entropy= -380.1311232559 energy(sigma->0) = -380.09619436 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.183 2 0.672 1.504 0.017 2.194 3 0.672 1.503 0.017 2.192 4 0.672 1.492 0.013 2.177 5 0.662 1.452 0.014 2.128 6 0.670 1.494 0.017 2.181 7 0.668 0.964 0.336 1.969 8 0.673 0.968 0.325 1.967 9 0.683 0.966 0.273 1.922 10 0.683 0.916 0.195 1.794 11 0.676 0.963 0.224 1.863 12 0.670 0.965 0.341 1.976 13 0.670 0.945 0.310 1.925 14 0.671 0.956 0.272 1.899 15 0.677 0.973 0.233 1.882 16 0.680 0.981 0.238 1.899 17 1.244 2.946 0.010 4.200 18 1.238 2.973 0.005 4.216 19 1.242 2.948 0.010 4.200 20 1.245 2.943 0.010 4.199 21 1.244 2.920 0.009 4.173 22 1.233 2.982 0.004 4.219 23 1.243 2.950 0.010 4.203 24 1.246 2.948 0.011 4.205 25 0.973 2.202 0.006 3.182 26 0.966 2.231 0.014 3.211 27 1.017 1.976 0.011 3.004 28 0.974 2.189 0.006 3.169 29 0.959 2.230 0.013 3.202 30 0.966 2.242 0.014 3.222 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 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 0.163 39 0.161 0.002 0.000 0.163 40 0.151 0.005 0.000 0.156 41 0.153 0.006 0.000 0.159 42 0.150 0.001 0.000 0.151 43 0.150 0.001 0.000 0.151 44 0.142 0.001 0.000 0.142 45 0.148 0.001 0.000 0.148 46 0.150 0.001 0.000 0.151 47 0.149 0.001 0.000 0.150 48 0.163 0.004 0.000 0.168 49 0.162 0.004 0.000 0.166 50 0.126 0.002 0.000 0.128 51 0.136 0.002 0.000 0.138 52 0.156 0.002 0.000 0.159 53 0.156 0.002 0.000 0.159 54 0.143 0.005 0.000 0.148 55 0.153 0.002 0.000 0.155 56 0.145 0.002 0.000 0.147 57 0.149 0.002 0.000 0.151 58 0.160 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.156 0.006 0.000 0.162 62 0.158 0.006 0.000 0.165 63 0.150 0.001 0.000 0.151 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.150 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.158 0.004 0.000 0.162 70 0.156 0.004 0.000 0.160 71 0.163 0.004 0.000 0.168 72 0.164 0.004 0.000 0.168 -------------------------------------------------- tot 33.02 55.32 2.98 91.32 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 671.758 User time (sec): 595.784 System time (sec): 75.974 Elapsed time (sec): 672.090 Maximum memory used (kb): 1294996. Average memory used (kb): N/A Minor page faults: 362435 Major page faults: 0 Voluntary context switches: 13234