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 10:59:31 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 0.225 0.525 0.347- 31 1.10 32 1.10 8 1.83 7 1.84 2 0.281 0.394 0.301- 34 1.10 35 1.10 36 1.11 7 1.86 3 0.151 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.86 4 0.664 0.649 0.466- 52 1.12 53 1.13 13 1.96 12 2.05 5 0.583 0.575 0.551- 55 1.08 57 1.10 56 1.15 12 1.86 6 0.586 0.773 0.463- 59 1.10 58 1.10 60 1.11 13 1.96 7 0.278 0.487 0.306- 17 1.66 18 1.69 1 1.84 2 1.86 8 0.180 0.534 0.266- 20 1.66 19 1.67 1 1.83 3 1.86 9 0.363 0.531 0.382- 43 1.43 18 1.65 25 1.76 10 0.439 0.463 0.321- 44 1.48 45 1.67 27 1.71 25 1.82 11 0.383 0.412 0.502- 46 1.44 47 1.46 26 1.73 25 1.82 12 0.615 0.578 0.445- 21 1.63 22 1.71 5 1.86 4 2.05 13 0.641 0.733 0.417- 23 1.67 24 1.68 4 1.96 6 1.96 14 0.629 0.423 0.414- 64 1.46 63 1.49 22 1.63 28 1.77 15 0.558 0.326 0.345- 66 1.49 65 1.50 30 1.74 28 1.81 16 0.555 0.368 0.540- 67 1.49 68 1.51 29 1.74 28 1.76 17 0.294 0.516 0.207- 33 0.99 7 1.66 18 0.308 0.517 0.391- 9 1.65 7 1.69 19 0.206 0.561 0.175- 40 0.98 8 1.67 20 0.145 0.594 0.296- 41 0.98 8 1.66 21 0.580 0.596 0.366- 54 1.04 12 1.63 22 0.639 0.501 0.440- 14 1.63 12 1.71 23 0.630 0.722 0.309- 61 0.97 13 1.67 24 0.678 0.796 0.424- 62 0.95 13 1.68 25 0.391 0.454 0.396- 9 1.76 11 1.82 10 1.82 26 0.359 0.456 0.589- 48 1.00 49 1.02 11 1.73 27 0.430 0.535 0.262- 50 1.14 10 1.71 28 0.579 0.379 0.434- 16 1.76 14 1.77 15 1.81 29 0.592 0.385 0.626- 69 1.00 70 1.03 16 1.74 30 0.591 0.262 0.304- 71 1.02 72 1.02 15 1.74 31 0.217 0.496 0.407- 1 1.10 32 0.237 0.574 0.370- 1 1.10 33 0.270 0.541 0.176- 17 0.99 34 0.276 0.371 0.367- 2 1.10 35 0.313 0.375 0.274- 2 1.10 36 0.254 0.376 0.255- 2 1.11 37 0.124 0.459 0.199- 3 1.10 38 0.135 0.436 0.312- 3 1.10 39 0.173 0.413 0.226- 3 1.10 40 0.188 0.583 0.130- 19 0.98 41 0.118 0.579 0.324- 20 0.98 42 0.368 0.556 0.273- 43 0.376 0.585 0.439- 9 1.43 44 0.480 0.469 0.374- 10 1.48 45 0.439 0.394 0.259- 10 1.67 46 0.353 0.358 0.487- 11 1.44 47 0.425 0.388 0.541- 11 1.46 48 0.328 0.474 0.587- 26 1.00 49 0.375 0.485 0.634- 26 1.02 50 0.441 0.583 0.298- 27 1.14 51 0.370 0.617 0.277- 52 0.662 0.657 0.539- 4 1.12 53 0.700 0.660 0.474- 4 1.13 54 0.589 0.622 0.309- 21 1.04 55 0.596 0.616 0.590- 5 1.08 56 0.577 0.536 0.605- 5 1.15 57 0.548 0.574 0.530- 5 1.10 58 0.583 0.823 0.433- 6 1.10 59 0.585 0.782 0.535- 6 1.10 60 0.554 0.750 0.446- 6 1.11 61 0.631 0.756 0.264- 23 0.97 62 0.680 0.818 0.480- 24 0.95 63 0.634 0.414 0.316- 14 1.49 64 0.665 0.392 0.465- 14 1.46 65 0.516 0.291 0.376- 15 1.50 66 0.549 0.367 0.264- 15 1.49 67 0.520 0.418 0.562- 16 1.49 68 0.536 0.299 0.549- 16 1.51 69 0.595 0.433 0.644- 29 1.00 70 0.621 0.359 0.643- 29 1.03 71 0.616 0.272 0.259- 30 1.02 72 0.601 0.221 0.342- 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) 0.225475900 0.524540770 0.346983970 0.280797570 0.393677460 0.300757070 0.150665230 0.453007030 0.248898580 0.663686280 0.648772470 0.465644940 0.582751480 0.574844300 0.550827040 0.586211410 0.773245400 0.463014120 0.277523700 0.486720870 0.305810620 0.180254420 0.533907420 0.266491070 0.362652920 0.530634320 0.382117020 0.438643910 0.462982170 0.320759770 0.383053410 0.412095770 0.501908490 0.615163460 0.578077500 0.445262860 0.641311470 0.733118050 0.417234230 0.629031790 0.422996770 0.413925920 0.557982870 0.325503490 0.345078230 0.555126560 0.368333410 0.540360500 0.293548930 0.515670910 0.207345180 0.308464660 0.517023900 0.391045360 0.206298310 0.561271120 0.174840840 0.145287030 0.593997400 0.295931930 0.580057930 0.595916410 0.365706630 0.639328140 0.500690150 0.440449040 0.629961420 0.721815740 0.309457140 0.678073380 0.796434460 0.423534890 0.391236400 0.454417800 0.396017160 0.358983540 0.456047120 0.588551830 0.430148100 0.535265170 0.261969440 0.578863130 0.378601440 0.433842700 0.592312020 0.385078090 0.626367640 0.591466810 0.261555950 0.304303620 0.216685270 0.495727530 0.406804010 0.237287640 0.573648440 0.370024400 0.270200710 0.541054010 0.175909160 0.275597980 0.370671940 0.366701170 0.312813290 0.375329110 0.274220320 0.254382520 0.375626140 0.255226190 0.124148710 0.459078370 0.199016150 0.135361000 0.436402820 0.311849870 0.172997510 0.412755930 0.226271770 0.187588470 0.582981290 0.130208460 0.117643320 0.578919170 0.323580750 0.368132440 0.555671380 0.272877030 0.375537440 0.585107880 0.438576060 0.479925670 0.469480640 0.374351990 0.439018310 0.393598040 0.259366750 0.352524510 0.357711250 0.487114550 0.424569620 0.388087930 0.540831010 0.327732060 0.473812910 0.586812590 0.374764990 0.485191530 0.634258170 0.440586760 0.582883630 0.297544400 0.369551720 0.617045040 0.277439530 0.661631250 0.656918590 0.539107950 0.700231640 0.659902800 0.474496130 0.589247390 0.622405120 0.308649600 0.595618760 0.615558080 0.590312900 0.576791790 0.535589720 0.605148110 0.547522760 0.574221720 0.529864310 0.583058020 0.823448300 0.433063850 0.584823400 0.782207130 0.534985750 0.553868490 0.749945900 0.446338150 0.631400410 0.756262490 0.263703380 0.680287890 0.817861230 0.480177040 0.633864310 0.414409760 0.315780230 0.664879310 0.391922290 0.465406500 0.516248810 0.291242200 0.376299840 0.548751470 0.366959610 0.264283240 0.519513280 0.417906830 0.561573720 0.536472700 0.298706570 0.549363470 0.594923070 0.432977010 0.643998810 0.620768330 0.358769210 0.642646300 0.615820230 0.271704800 0.259218090 0.600542480 0.221355970 0.341968410 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) 0.22547590 0.52454077 0.34698397 0.28079757 0.39367746 0.30075707 0.15066523 0.45300703 0.24889858 0.66368628 0.64877247 0.46564494 0.58275148 0.57484430 0.55082704 0.58621141 0.77324540 0.46301412 0.27752370 0.48672087 0.30581062 0.18025442 0.53390742 0.26649107 0.36265292 0.53063432 0.38211702 0.43864391 0.46298217 0.32075977 0.38305341 0.41209577 0.50190849 0.61516346 0.57807750 0.44526286 0.64131147 0.73311805 0.41723423 0.62903179 0.42299677 0.41392592 0.55798287 0.32550349 0.34507823 0.55512656 0.36833341 0.54036050 0.29354893 0.51567091 0.20734518 0.30846466 0.51702390 0.39104536 0.20629831 0.56127112 0.17484084 0.14528703 0.59399740 0.29593193 0.58005793 0.59591641 0.36570663 0.63932814 0.50069015 0.44044904 0.62996142 0.72181574 0.30945714 0.67807338 0.79643446 0.42353489 0.39123640 0.45441780 0.39601716 0.35898354 0.45604712 0.58855183 0.43014810 0.53526517 0.26196944 0.57886313 0.37860144 0.43384270 0.59231202 0.38507809 0.62636764 0.59146681 0.26155595 0.30430362 0.21668527 0.49572753 0.40680401 0.23728764 0.57364844 0.37002440 0.27020071 0.54105401 0.17590916 0.27559798 0.37067194 0.36670117 0.31281329 0.37532911 0.27422032 0.25438252 0.37562614 0.25522619 0.12414871 0.45907837 0.19901615 0.13536100 0.43640282 0.31184987 0.17299751 0.41275593 0.22627177 0.18758847 0.58298129 0.13020846 0.11764332 0.57891917 0.32358075 0.36813244 0.55567138 0.27287703 0.37553744 0.58510788 0.43857606 0.47992567 0.46948064 0.37435199 0.43901831 0.39359804 0.25936675 0.35252451 0.35771125 0.48711455 0.42456962 0.38808793 0.54083101 0.32773206 0.47381291 0.58681259 0.37476499 0.48519153 0.63425817 0.44058676 0.58288363 0.29754440 0.36955172 0.61704504 0.27743953 0.66163125 0.65691859 0.53910795 0.70023164 0.65990280 0.47449613 0.58924739 0.62240512 0.30864960 0.59561876 0.61555808 0.59031290 0.57679179 0.53558972 0.60514811 0.54752276 0.57422172 0.52986431 0.58305802 0.82344830 0.43306385 0.58482340 0.78220713 0.53498575 0.55386849 0.74994590 0.44633815 0.63140041 0.75626249 0.26370338 0.68028789 0.81786123 0.48017704 0.63386431 0.41440976 0.31578023 0.66487931 0.39192229 0.46540650 0.51624881 0.29124220 0.37629984 0.54875147 0.36695961 0.26428324 0.51951328 0.41790683 0.56157372 0.53647270 0.29870657 0.54936347 0.59492307 0.43297701 0.64399881 0.62076833 0.35876921 0.64264630 0.61582023 0.27170480 0.25921809 0.60054248 0.22135597 0.34196841 position of ions in cartesian coordinates (Angst): 6.76427700 10.49081540 5.20475955 8.42392710 7.87354920 4.51135605 4.51995690 9.06014060 3.73347870 19.91058840 12.97544940 6.98467410 17.48254440 11.49688600 8.26240560 17.58634230 15.46490800 6.94521180 8.32571100 9.73441740 4.58715930 5.40763260 10.67814840 3.99736605 10.87958760 10.61268640 5.73175530 13.15931730 9.25964340 4.81139655 11.49160230 8.24191540 7.52862735 18.45490380 11.56155000 6.67894290 19.23934410 14.66236100 6.25851345 18.87095370 8.45993540 6.20888880 16.73948610 6.51006980 5.17617345 16.65379680 7.36666820 8.10540750 8.80646790 10.31341820 3.11017770 9.25393980 10.34047800 5.86568040 6.18894930 11.22542240 2.62261260 4.35861090 11.87994800 4.43897895 17.40173790 11.91832820 5.48559945 19.17984420 10.01380300 6.60673560 18.89884260 14.43631480 4.64185710 20.34220140 15.92868920 6.35302335 11.73709200 9.08835600 5.94025740 10.76950620 9.12094240 8.82827745 12.90444300 10.70530340 3.92954160 17.36589390 7.57202880 6.50764050 17.76936060 7.70156180 9.39551460 17.74400430 5.23111900 4.56455430 6.50055810 9.91455060 6.10206015 7.11862920 11.47296880 5.55036600 8.10602130 10.82108020 2.63863740 8.26793940 7.41343880 5.50051755 9.38439870 7.50658220 4.11330480 7.63147560 7.51252280 3.82839285 3.72446130 9.18156740 2.98524225 4.06083000 8.72805640 4.67774805 5.18992530 8.25511860 3.39407655 5.62765410 11.65962580 1.95312690 3.52929960 11.57838340 4.85371125 11.04397320 11.11342760 4.09315545 11.26612320 11.70215760 6.57864090 14.39777010 9.38961280 5.61527985 13.17054930 7.87196080 3.89050125 10.57573530 7.15422500 7.30671825 12.73708860 7.76175860 8.11246515 9.83196180 9.47625820 8.80218885 11.24294970 9.70383060 9.51387255 13.21760280 11.65767260 4.46316600 11.08655160 12.34090080 4.16159295 19.84893750 13.13837180 8.08661925 21.00694920 13.19805600 7.11744195 17.67742170 12.44810240 4.62974400 17.86856280 12.31116160 8.85469350 17.30375370 10.71179440 9.07722165 16.42568280 11.48443440 7.94796465 17.49174060 16.46896600 6.49595775 17.54470200 15.64414260 8.02478625 16.61605470 14.99891800 6.69507225 18.94201230 15.12524980 3.95555070 20.40863670 16.35722460 7.20265560 19.01592930 8.28819520 4.73670345 19.94637930 7.83844580 6.98109750 15.48746430 5.82484400 5.64449760 16.46254410 7.33919220 3.96424860 15.58539840 8.35813660 8.42360580 16.09418100 5.97413140 8.24045205 17.84769210 8.65954020 9.65998215 18.62304990 7.17538420 9.63969450 18.47460690 5.43409600 3.88827135 18.01627440 4.42711940 5.12952615 -------------------------------------------------------------------------------------------------------- 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 563056. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8024. 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 2422 Maximum index for augmentation-charges 1422 (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) : 0.1429622E+04 (-0.4404348E+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 = 14841.63950264 -Hartree energ DENC = -20391.73391179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.13151438 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05487674 eigenvalues EBANDS = -1088.21017362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1429.62200705 eV energy without entropy = 1429.67688379 energy(sigma->0) = 1429.64029930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1201420E+04 (-0.1126705E+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 = 14841.63950264 -Hartree energ DENC = -20391.73391179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.13151438 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04988050 eigenvalues EBANDS = -2289.73527967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.20165825 eV energy without entropy = 228.15177774 energy(sigma->0) = 228.18503141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5830952E+03 (-0.5784099E+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 = 14841.63950264 -Hartree energ DENC = -20391.73391179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.13151438 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2872.79218865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.89353543 eV energy without entropy = -354.90513124 energy(sigma->0) = -354.89740070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6927564E+02 (-0.6889199E+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 = 14841.63950264 -Hartree energ DENC = -20391.73391179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.13151438 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2942.06782823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.16917500 eV energy without entropy = -424.18077082 energy(sigma->0) = -424.17304027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1614056E+01 (-0.1610245E+01) number of electron 184.0000150 magnetization augmentation part 8.1968915 magnetization Broyden mixing: rms(total) = 0.41905E+01 rms(broyden)= 0.41880E+01 rms(prec ) = 0.43553E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -20391.73391179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.13151438 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2943.68188467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.78323143 eV energy without entropy = -425.79482726 energy(sigma->0) = -425.78709671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4519225E+02 (-0.1597120E+02) number of electron 184.0000125 magnetization augmentation part 6.1506071 magnetization Broyden mixing: rms(total) = 0.20806E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0669 1.0669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -20814.40672214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.07598672 PAW double counting = 9892.42629541 -9746.69357445 entropy T*S EENTRO = 0.01219025 eigenvalues EBANDS = -2495.88636181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.59097778 eV energy without entropy = -380.60316803 energy(sigma->0) = -380.59504120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3045425E+01 (-0.1920905E+01) number of electron 184.0000127 magnetization augmentation part 6.0247917 magnetization Broyden mixing: rms(total) = 0.10742E+01 rms(broyden)= 0.10737E+01 rms(prec ) = 0.11046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1849 1.0379 1.3320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -20923.56377577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.51395534 PAW double counting = 14051.46791230 -13906.13143239 entropy T*S EENTRO = 0.02750469 eigenvalues EBANDS = -2389.74092495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.54555255 eV energy without entropy = -377.57305724 energy(sigma->0) = -377.55472078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1572083E+01 (-0.5219762E+00) number of electron 184.0000125 magnetization augmentation part 5.9818319 magnetization Broyden mixing: rms(total) = 0.55665E+00 rms(broyden)= 0.55615E+00 rms(prec ) = 0.57858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 1.8728 1.2395 0.7289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21005.69588069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.94836139 PAW double counting = 16322.27411164 -16177.21119226 entropy T*S EENTRO = 0.01220089 eigenvalues EBANDS = -2310.18227867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.97346947 eV energy without entropy = -375.98567036 energy(sigma->0) = -375.97753644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5799224E+00 (-0.2586607E+00) number of electron 184.0000127 magnetization augmentation part 6.0554867 magnetization Broyden mixing: rms(total) = 0.18192E+00 rms(broyden)= 0.18118E+00 rms(prec ) = 0.20283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 2.2954 1.0908 1.0908 0.6334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21061.98849201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.79710091 PAW double counting = 17589.59345879 -17444.62979697 entropy T*S EENTRO = 0.01162685 eigenvalues EBANDS = -2256.05865285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.39354705 eV energy without entropy = -375.40517390 energy(sigma->0) = -375.39742267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1765491E+00 (-0.4725619E-01) number of electron 184.0000126 magnetization augmentation part 6.0126845 magnetization Broyden mixing: rms(total) = 0.82344E-01 rms(broyden)= 0.82230E-01 rms(prec ) = 0.98743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 2.1510 1.5764 1.0624 1.0624 0.6175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21103.04958098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.48736238 PAW double counting = 18077.53599308 -17932.65628268 entropy T*S EENTRO = 0.01162083 eigenvalues EBANDS = -2216.42731878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.21699792 eV energy without entropy = -375.22861874 energy(sigma->0) = -375.22087153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3561450E-01 (-0.5677600E-02) number of electron 184.0000126 magnetization augmentation part 6.0051899 magnetization Broyden mixing: rms(total) = 0.49945E-01 rms(broyden)= 0.49935E-01 rms(prec ) = 0.65242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 2.2883 2.2883 1.1170 1.1170 0.9255 0.6201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21123.12832255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.83819248 PAW double counting = 18018.17960875 -17873.23432908 entropy T*S EENTRO = 0.01161065 eigenvalues EBANDS = -2196.72935191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.18138341 eV energy without entropy = -375.19299406 energy(sigma->0) = -375.18525363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2545014E-01 (-0.1646514E-02) number of electron 184.0000126 magnetization augmentation part 6.0073084 magnetization Broyden mixing: rms(total) = 0.22318E-01 rms(broyden)= 0.22313E-01 rms(prec ) = 0.37060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 2.5974 2.5974 0.6207 1.1219 1.1219 1.0144 0.9090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21144.84208628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.19299300 PAW double counting = 17977.26009915 -17832.25951640 entropy T*S EENTRO = 0.01160775 eigenvalues EBANDS = -2175.40023872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.15593327 eV energy without entropy = -375.16754103 energy(sigma->0) = -375.15980252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3810926E-02 (-0.1241921E-02) number of electron 184.0000125 magnetization augmentation part 6.0055543 magnetization Broyden mixing: rms(total) = 0.16377E-01 rms(broyden)= 0.16370E-01 rms(prec ) = 0.26410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 2.7113 2.7113 0.6216 1.1629 1.1629 1.0710 1.0710 0.9132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21161.42284740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44050839 PAW double counting = 17951.52805735 -17806.50416702 entropy T*S EENTRO = 0.01160821 eigenvalues EBANDS = -2159.08649010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.15212235 eV energy without entropy = -375.16373056 energy(sigma->0) = -375.15599175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9722590E-02 (-0.6763175E-03) number of electron 184.0000125 magnetization augmentation part 6.0039917 magnetization Broyden mixing: rms(total) = 0.11534E-01 rms(broyden)= 0.11530E-01 rms(prec ) = 0.18319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 3.2113 2.5350 1.8999 0.6215 1.0586 1.0586 1.0881 1.0881 0.8979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21173.36548839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.55150146 PAW double counting = 17930.32233403 -17785.28759502 entropy T*S EENTRO = 0.01160790 eigenvalues EBANDS = -2147.27541314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.16184493 eV energy without entropy = -375.17345283 energy(sigma->0) = -375.16571423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1243714E-01 (-0.3659699E-03) number of electron 184.0000125 magnetization augmentation part 6.0030064 magnetization Broyden mixing: rms(total) = 0.66943E-02 rms(broyden)= 0.66883E-02 rms(prec ) = 0.10748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6628 4.7298 2.6057 2.3597 0.6218 1.0586 1.0586 1.1016 1.1016 1.0950 0.8959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21184.64205361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.64918133 PAW double counting = 17926.33429320 -17781.29223248 entropy T*S EENTRO = 0.01160875 eigenvalues EBANDS = -2136.11628750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.17428207 eV energy without entropy = -375.18589082 energy(sigma->0) = -375.17815166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8637613E-02 (-0.3456842E-03) number of electron 184.0000125 magnetization augmentation part 6.0029927 magnetization Broyden mixing: rms(total) = 0.43803E-02 rms(broyden)= 0.43769E-02 rms(prec ) = 0.62117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 5.5342 2.6384 2.4168 1.4657 0.6219 1.0343 1.0343 1.1397 1.1397 0.9178 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21192.91882789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.70335048 PAW double counting = 17921.43892434 -17776.39164869 entropy T*S EENTRO = 0.01160809 eigenvalues EBANDS = -2127.90753426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.18291969 eV energy without entropy = -375.19452778 energy(sigma->0) = -375.18678905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8998271E-02 (-0.1286655E-03) number of electron 184.0000125 magnetization augmentation part 6.0034070 magnetization Broyden mixing: rms(total) = 0.40534E-02 rms(broyden)= 0.40501E-02 rms(prec ) = 0.49812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6669 5.7394 2.7530 2.5036 0.9640 0.9640 1.2548 1.2548 1.2233 0.9840 0.9840 0.6220 0.7562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21195.53660402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.70338873 PAW double counting = 17926.30346688 -17781.25435157 entropy T*S EENTRO = 0.01160821 eigenvalues EBANDS = -2125.30063442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.19191796 eV energy without entropy = -375.20352617 energy(sigma->0) = -375.19578736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4594698E-02 (-0.1764902E-04) number of electron 184.0000125 magnetization augmentation part 6.0033062 magnetization Broyden mixing: rms(total) = 0.24267E-02 rms(broyden)= 0.24263E-02 rms(prec ) = 0.32592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8241 6.9660 3.2412 2.3883 2.1543 1.0384 1.0384 0.6219 1.2085 1.2085 1.0362 1.0362 0.8879 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21196.30203689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.70036947 PAW double counting = 17933.25230337 -17788.20419032 entropy T*S EENTRO = 0.01160810 eigenvalues EBANDS = -2124.53577461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.19651266 eV energy without entropy = -375.20812076 energy(sigma->0) = -375.20038202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6034925E-02 (-0.4212667E-04) number of electron 184.0000125 magnetization augmentation part 6.0033134 magnetization Broyden mixing: rms(total) = 0.16750E-02 rms(broyden)= 0.16742E-02 rms(prec ) = 0.20795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8095 7.0845 3.4999 2.3629 2.3629 1.3523 0.6219 1.0920 1.0920 0.9570 0.9570 1.0311 1.0311 0.9443 0.9443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.33848059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.69080966 PAW double counting = 17938.73886572 -17793.69018150 entropy T*S EENTRO = 0.01160796 eigenvalues EBANDS = -2123.49637706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20254758 eV energy without entropy = -375.21415554 energy(sigma->0) = -375.20641690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2108704E-02 (-0.1052775E-04) number of electron 184.0000125 magnetization augmentation part 6.0030284 magnetization Broyden mixing: rms(total) = 0.11420E-02 rms(broyden)= 0.11418E-02 rms(prec ) = 0.14340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8600 7.5186 3.9053 2.4274 2.4274 1.6905 1.0101 1.0101 1.1242 1.1242 0.6219 1.1934 1.0388 1.0388 0.8846 0.8846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.52558496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68903226 PAW double counting = 17939.52784588 -17794.47958997 entropy T*S EENTRO = 0.01160799 eigenvalues EBANDS = -2123.30917572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20465629 eV energy without entropy = -375.21626428 energy(sigma->0) = -375.20852562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1587919E-02 (-0.8743003E-05) number of electron 184.0000125 magnetization augmentation part 6.0030012 magnetization Broyden mixing: rms(total) = 0.88300E-03 rms(broyden)= 0.88251E-03 rms(prec ) = 0.10403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8195 7.5778 4.0298 2.5067 2.5067 1.3772 1.3772 0.9524 0.9524 0.6219 1.1502 1.1502 1.1588 0.8540 0.8540 1.0215 1.0215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.68027012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68494021 PAW double counting = 17938.06100269 -17793.01291850 entropy T*S EENTRO = 0.01160800 eigenvalues EBANDS = -2123.15181472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20624420 eV energy without entropy = -375.21785220 energy(sigma->0) = -375.21011354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3703833E-03 (-0.8698933E-06) number of electron 184.0000125 magnetization augmentation part 6.0029960 magnetization Broyden mixing: rms(total) = 0.64340E-03 rms(broyden)= 0.64333E-03 rms(prec ) = 0.78582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8870 7.9756 4.5267 2.6358 2.6358 1.7792 1.2678 1.2678 1.3324 1.0139 1.0139 0.6219 1.0936 1.0936 1.0189 1.0189 0.8920 0.8920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.73127187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68491239 PAW double counting = 17937.76809287 -17792.71992517 entropy T*S EENTRO = 0.01160801 eigenvalues EBANDS = -2123.10123904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20661459 eV energy without entropy = -375.21822259 energy(sigma->0) = -375.21048392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6566988E-03 (-0.3874777E-05) number of electron 184.0000125 magnetization augmentation part 6.0031133 magnetization Broyden mixing: rms(total) = 0.35583E-03 rms(broyden)= 0.35540E-03 rms(prec ) = 0.43684E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8958 8.1523 4.9833 2.6913 2.6913 2.1647 1.3150 1.3150 1.0154 1.0154 0.6219 1.1969 1.1969 1.0062 1.0062 0.9966 0.9966 0.8801 0.8801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.78406925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68296663 PAW double counting = 17936.70600728 -17791.65767719 entropy T*S EENTRO = 0.01160801 eigenvalues EBANDS = -2123.04731501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20727129 eV energy without entropy = -375.21887929 energy(sigma->0) = -375.21114062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1715526E-03 (-0.5983024E-06) number of electron 184.0000125 magnetization augmentation part 6.0030587 magnetization Broyden mixing: rms(total) = 0.27290E-03 rms(broyden)= 0.27277E-03 rms(prec ) = 0.32978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9129 8.3703 5.4756 3.0195 2.5057 2.2560 1.3134 1.3134 0.6219 1.0026 1.0026 1.1152 1.1152 1.1596 1.1596 1.2489 0.9553 0.9553 0.9296 0.8251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.82106052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68389065 PAW double counting = 17937.00477805 -17791.95664752 entropy T*S EENTRO = 0.01160801 eigenvalues EBANDS = -2123.01121975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20744284 eV energy without entropy = -375.21905085 energy(sigma->0) = -375.21131218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1059617E-03 (-0.4585457E-06) number of electron 184.0000125 magnetization augmentation part 6.0030263 magnetization Broyden mixing: rms(total) = 0.16552E-03 rms(broyden)= 0.16539E-03 rms(prec ) = 0.21015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9008 8.4976 5.7138 3.0836 2.4694 2.2491 1.2932 1.2932 1.6289 1.0221 1.0221 0.6219 1.0626 1.0626 1.1441 1.1441 1.0115 1.0115 0.9240 0.8802 0.8802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.83745756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68378113 PAW double counting = 17936.96515108 -17791.91705243 entropy T*S EENTRO = 0.01160800 eigenvalues EBANDS = -2122.99478725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20754880 eV energy without entropy = -375.21915680 energy(sigma->0) = -375.21141813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5149383E-04 (-0.1397632E-06) number of electron 184.0000125 magnetization augmentation part 6.0030351 magnetization Broyden mixing: rms(total) = 0.91517E-04 rms(broyden)= 0.91462E-04 rms(prec ) = 0.13295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9465 8.6322 6.0704 3.5115 2.4890 2.4890 1.9891 1.2839 1.2839 1.1890 1.1890 1.0078 1.0078 0.6219 1.0976 1.0976 1.1231 1.1231 0.9675 0.9675 0.8680 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.84477321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68348373 PAW double counting = 17936.87660953 -17791.82842254 entropy T*S EENTRO = 0.01160800 eigenvalues EBANDS = -2122.98731404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20760029 eV energy without entropy = -375.21920829 energy(sigma->0) = -375.21146963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6408564E-04 (-0.2421475E-06) number of electron 184.0000125 magnetization augmentation part 6.0030512 magnetization Broyden mixing: rms(total) = 0.94432E-04 rms(broyden)= 0.94390E-04 rms(prec ) = 0.10868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9486 8.6461 6.3800 3.7450 2.5725 2.5725 2.2010 1.2489 1.2489 0.6219 1.0263 1.0263 1.1396 1.1396 1.2154 1.2154 1.1042 1.1042 0.9927 0.9927 0.9048 0.9048 0.8660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.85562570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68346707 PAW double counting = 17936.81256508 -17791.76431390 entropy T*S EENTRO = 0.01160799 eigenvalues EBANDS = -2122.97657317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20766438 eV energy without entropy = -375.21927237 energy(sigma->0) = -375.21153371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1807386E-04 (-0.8562434E-07) number of electron 184.0000125 magnetization augmentation part 6.0030431 magnetization Broyden mixing: rms(total) = 0.51780E-04 rms(broyden)= 0.51767E-04 rms(prec ) = 0.62597E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9749 8.7094 6.7667 4.2854 2.5919 2.5919 2.1131 1.3151 1.3151 1.4949 1.4949 1.1366 1.1366 1.0176 1.0176 1.1382 1.1382 0.6219 1.0339 1.0339 0.8909 0.8909 0.8436 0.8436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.86087524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68357959 PAW double counting = 17936.96677786 -17791.91855329 entropy T*S EENTRO = 0.01160799 eigenvalues EBANDS = -2122.97142759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20768245 eV energy without entropy = -375.21929044 energy(sigma->0) = -375.21155178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1119654E-04 (-0.6878479E-07) number of electron 184.0000125 magnetization augmentation part 6.0030320 magnetization Broyden mixing: rms(total) = 0.67027E-04 rms(broyden)= 0.66994E-04 rms(prec ) = 0.72203E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9721 8.8074 6.8974 4.4738 2.8941 2.4684 2.0571 2.0571 1.2281 1.2281 1.2132 1.2132 1.0142 1.0142 1.1051 1.1051 1.1899 1.1899 0.6219 0.9944 0.9944 0.8802 0.8802 0.9012 0.9012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.86519282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68368096 PAW double counting = 17936.98613051 -17791.93791166 entropy T*S EENTRO = 0.01160799 eigenvalues EBANDS = -2122.96721687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20769365 eV energy without entropy = -375.21930164 energy(sigma->0) = -375.21156298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5130561E-05 (-0.2734255E-07) number of electron 184.0000125 magnetization augmentation part 6.0030320 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.63950264 -Hartree energ DENC = -21197.86584077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.68360515 PAW double counting = 17936.93202452 -17791.88379145 entropy T*S EENTRO = 0.01160799 eigenvalues EBANDS = -2122.96651245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20769878 eV energy without entropy = -375.21930677 energy(sigma->0) = -375.21156811 -------------------------------------------------------------------------------------------------------- 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 -57.6414 2 -57.7450 3 -58.1154 4 -57.9907 5 -57.6616 6 -57.5307 7 -93.4487 8 -93.5616 9 -94.2722 10 -92.6031 11 -92.9832 12 -93.8785 13 -93.5897 14 -92.9780 15 -92.8626 16 -92.8036 17 -79.8507 18 -80.3417 19 -80.6422 20 -80.4142 21 -80.3512 22 -79.6898 23 -80.1788 24 -80.0857 25 -72.0394 26 -72.4825 27 -71.3677 28 -71.9244 29 -72.1677 30 -72.2196 31 -41.9686 32 -41.8158 33 -43.7979 34 -41.4635 35 -41.3928 36 -41.5346 37 -41.9256 38 -41.9781 39 -41.9163 40 -44.8855 41 -44.7839 42 -41.5959 43 -40.9874 44 -39.4988 45 -38.9931 46 -40.0538 47 -40.1791 48 -43.2797 49 -43.1473 50 -41.4539 51 -40.6199 52 -41.7175 53 -41.7980 54 -43.7753 55 -41.7283 56 -41.3177 57 -41.4304 58 -41.2239 59 -41.2820 60 -41.1283 61 -44.5481 62 -44.7411 63 -39.7543 64 -39.6278 65 -39.8208 66 -39.6651 67 -39.6937 68 -39.8118 69 -43.0995 70 -42.7432 71 -42.9075 72 -42.8965 E-fermi : -4.3750 XC(G=0): -1.0397 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2049 2.00000 2 -24.7598 2.00000 3 -24.6720 2.00000 4 -24.5725 2.00000 5 -24.4737 2.00000 6 -24.2587 2.00000 7 -24.0623 2.00000 8 -23.5998 2.00000 9 -20.6440 2.00000 10 -20.3625 2.00000 11 -20.2437 2.00000 12 -19.6429 2.00000 13 -19.3007 2.00000 14 -18.0845 2.00000 15 -17.4986 2.00000 16 -17.0357 2.00000 17 -16.9527 2.00000 18 -16.5622 2.00000 19 -16.5373 2.00000 20 -16.2291 2.00000 21 -13.7675 2.00000 22 -13.5604 2.00000 23 -13.4201 2.00000 24 -13.2973 2.00000 25 -12.9150 2.00000 26 -12.7236 2.00000 27 -12.6902 2.00000 28 -12.5733 2.00000 29 -12.4782 2.00000 30 -12.3051 2.00000 31 -11.8916 2.00000 32 -11.3577 2.00000 33 -11.3448 2.00000 34 -11.2598 2.00000 35 -11.2424 2.00000 36 -11.0242 2.00000 37 -10.6769 2.00000 38 -10.4548 2.00000 39 -10.2440 2.00000 40 -10.2043 2.00000 41 -10.0424 2.00000 42 -9.9137 2.00000 43 -9.8560 2.00000 44 -9.6942 2.00000 45 -9.6847 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0.108079 -0.194372 0.134823 5.40763 10.67815 3.99737 0.104041 -0.142119 0.076594 10.87959 10.61269 5.73176 0.958350 -1.443210 -0.221666 13.15932 9.25964 4.81140 -0.215187 -1.367571 -0.363104 11.49160 8.24192 7.52863 0.063413 0.962822 -0.627485 18.45490 11.56155 6.67894 2.801178 -1.441778 1.237655 19.23934 14.66236 6.25851 -1.027350 0.523203 0.362566 18.87095 8.45994 6.20889 -0.243359 -0.880093 -0.207147 16.73949 6.51007 5.17617 0.251846 0.351246 0.049640 16.65380 7.36667 8.10541 0.472357 0.064381 0.363476 8.80647 10.31342 3.11018 -0.137758 0.066347 0.202294 9.25394 10.34048 5.86568 1.317500 0.172106 -0.821063 6.18895 11.22542 2.62261 -0.265528 0.170476 -0.295991 4.35861 11.87995 4.43898 -0.599336 0.006006 0.049251 17.40174 11.91833 5.48560 0.626723 1.400991 -2.317758 19.17984 10.01380 6.60674 -0.955303 1.686990 -0.507317 18.89884 14.43631 4.64186 0.323357 -0.438239 -0.292206 20.34220 15.92869 6.35302 0.024752 -0.883882 -0.790289 11.73709 9.08836 5.94026 0.112291 0.707463 0.558265 10.76951 9.12094 8.82828 0.232787 0.433759 0.177274 12.90444 10.70530 3.92954 -0.516622 1.593547 1.552607 17.36589 7.57203 6.50764 -0.331565 -0.313651 -0.350924 17.76936 7.70156 9.39551 0.251464 -1.235169 -0.211893 17.74400 5.23112 4.56455 0.014980 0.044009 0.240779 6.50056 9.91455 6.10206 -0.241254 0.001586 0.064535 7.11863 11.47297 5.55037 -0.153549 0.119151 0.014594 8.10602 10.82108 2.63864 0.146687 -0.045231 0.154004 8.26794 7.41344 5.50052 -0.007885 0.001551 -0.068775 9.38440 7.50658 4.11330 -0.046326 0.161508 0.052135 7.63148 7.51252 3.82839 0.102856 -0.011020 0.111655 3.72446 9.18157 2.98524 -0.103274 -0.123992 -0.040781 4.06083 8.72806 4.67775 -0.056504 -0.028675 -0.016417 5.18993 8.25512 3.39408 0.012187 0.089114 -0.010706 5.62765 11.65963 1.95313 0.175626 -0.079802 0.112647 3.52930 11.57838 4.85371 0.145438 0.192199 -0.101755 11.04397 11.11343 4.09316 1.234400 2.730289 -0.495868 11.26612 11.70216 6.57864 0.197341 0.718584 0.466130 14.39777 9.38961 5.61528 0.298649 -0.408964 0.256786 13.17055 7.87196 3.89050 0.019007 1.725110 1.014626 10.57574 7.15423 7.30672 -0.601152 -0.768867 -0.294044 12.73709 7.76176 8.11247 0.670895 -0.143991 -0.063729 9.83196 9.47626 8.80219 -0.836612 -0.060802 -0.324609 11.24295 9.70383 9.51387 0.554625 -0.159561 -0.147149 13.21760 11.65767 4.46317 -0.815788 -2.648737 -1.276663 11.08655 12.34090 4.16159 -1.330533 -2.060280 0.301014 19.84894 13.13837 8.08662 -1.079156 -0.073356 0.135513 21.00695 13.19806 7.11744 -0.117407 -1.248894 -1.619081 17.67742 12.44810 4.62974 -0.445053 -1.224335 2.318094 17.86856 12.31116 8.85469 -0.681458 1.106283 0.301478 17.30375 10.71179 9.07722 1.325879 0.021827 -1.274187 16.42568 11.48443 7.94796 -0.164623 1.269528 0.046317 17.49174 16.46897 6.49596 0.330055 0.010444 -0.128893 17.54470 15.64414 8.02479 0.213863 -0.104044 0.299041 16.61605 14.99892 6.69507 0.352179 -0.427804 -0.073910 18.94201 15.12525 3.95555 0.061727 -0.040832 0.446019 20.40864 16.35722 7.20266 0.076537 0.445225 0.739233 19.01593 8.28820 4.73670 0.130835 0.011362 -0.141373 19.94638 7.83845 6.98110 0.377037 -0.499697 0.114107 15.48746 5.82484 5.64450 0.198351 0.240492 0.180149 16.46254 7.33919 3.96425 0.044856 0.042583 0.149536 15.58540 8.35814 8.42361 -0.103216 0.031480 -0.232220 16.09418 5.97413 8.24045 0.168042 0.203201 -0.115747 17.84769 8.65954 9.65998 0.170887 0.851428 0.372784 18.62305 7.17538 9.63969 -0.585961 0.288190 -0.316317 18.47461 5.43410 3.88827 0.033143 0.109943 -0.045736 18.01627 4.42712 5.12953 -0.105187 0.088883 0.029808 ----------------------------------------------------------------------------------- total drift: 0.051737 0.005711 0.004854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -375.2076987805 eV energy without entropy= -375.2193067703 energy(sigma->0) = -375.21156811 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.675 1.522 0.014 2.211 2 0.671 1.501 0.017 2.189 3 0.672 1.508 0.017 2.197 4 0.663 1.405 0.013 2.081 5 0.670 1.502 0.016 2.188 6 0.671 1.477 0.017 2.165 7 0.676 0.965 0.321 1.962 8 0.676 0.982 0.332 1.990 9 0.680 0.891 0.268 1.838 10 0.677 0.930 0.218 1.825 11 0.681 0.981 0.227 1.889 12 0.656 0.891 0.303 1.850 13 0.665 0.902 0.290 1.857 14 0.675 0.963 0.276 1.914 15 0.676 0.951 0.216 1.844 16 0.678 0.968 0.231 1.876 17 1.244 2.944 0.010 4.198 18 1.254 2.926 0.007 4.187 19 1.243 2.949 0.010 4.202 20 1.247 2.942 0.011 4.200 21 1.245 2.917 0.009 4.171 22 1.244 2.940 0.005 4.190 23 1.235 2.959 0.009 4.203 24 1.246 2.946 0.011 4.203 25 0.984 2.128 0.006 3.118 26 0.965 2.240 0.014 3.219 27 1.020 1.994 0.009 3.024 28 0.974 2.156 0.006 3.136 29 0.961 2.237 0.014 3.212 30 0.965 2.227 0.014 3.205 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.146 0.006 0.000 0.152 34 0.161 0.002 0.000 0.163 35 0.160 0.002 0.000 0.162 36 0.161 0.002 0.000 0.163 37 0.162 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 0.153 0.006 0.000 0.159 41 0.153 0.006 0.000 0.159 42 0.114 0.001 0.000 0.116 43 0.157 0.001 0.000 0.157 44 0.152 0.001 0.000 0.153 45 0.134 0.000 0.000 0.135 46 0.159 0.001 0.000 0.159 47 0.155 0.001 0.000 0.155 48 0.166 0.004 0.000 0.170 49 0.161 0.004 0.000 0.165 50 0.137 0.002 0.000 0.139 51 0.112 0.000 0.000 0.112 52 0.158 0.002 0.000 0.161 53 0.151 0.002 0.000 0.153 54 0.131 0.004 0.000 0.135 55 0.166 0.002 0.000 0.168 56 0.152 0.002 0.000 0.154 57 0.160 0.002 0.000 0.162 58 0.162 0.002 0.000 0.164 59 0.164 0.002 0.000 0.166 60 0.161 0.002 0.000 0.163 61 0.152 0.006 0.000 0.158 62 0.160 0.006 0.000 0.167 63 0.153 0.001 0.000 0.154 64 0.156 0.001 0.000 0.157 65 0.150 0.001 0.000 0.150 66 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.150 0.001 0.000 0.150 69 0.167 0.004 0.000 0.171 70 0.157 0.004 0.000 0.161 71 0.161 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.04 54.95 2.92 90.91 total amount of memory used by VASP MPI-rank0 563056. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8024. 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): 720.971 User time (sec): 637.507 System time (sec): 83.464 Elapsed time (sec): 720.576 Maximum memory used (kb): 1292760. Average memory used (kb): N/A Minor page faults: 361847 Major page faults: 0 Voluntary context switches: 12616