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 09:47:06 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 0.226 0.525 0.347- 31 1.10 32 1.10 8 1.81 7 1.87 2 0.281 0.394 0.300- 34 1.10 35 1.11 36 1.11 7 1.88 3 0.151 0.453 0.249- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.662 0.648 0.465- 52 1.10 53 1.10 13 1.93 12 1.96 5 0.581 0.577 0.547- 56 1.14 55 1.20 57 1.24 12 1.89 6 0.585 0.774 0.463- 59 1.11 60 1.11 58 1.12 13 1.96 7 0.279 0.488 0.306- 17 1.65 18 1.67 1 1.87 2 1.88 8 0.181 0.533 0.267- 20 1.67 19 1.68 1 1.81 3 1.87 9 0.362 0.529 0.378- 42 1.58 43 1.58 18 1.58 25 1.75 10 0.441 0.468 0.332- 44 1.48 25 1.88 27 1.98 11 0.383 0.412 0.505- 46 1.40 47 1.45 26 1.70 25 1.75 12 0.617 0.579 0.444- 22 1.56 21 1.83 5 1.89 4 1.96 13 0.640 0.731 0.418- 24 1.69 23 1.69 4 1.93 6 1.96 14 0.628 0.420 0.411- 63 1.43 64 1.45 28 1.73 22 1.77 15 0.557 0.325 0.343- 66 1.46 65 1.51 30 1.75 28 1.84 16 0.555 0.367 0.541- 68 1.50 67 1.53 29 1.69 28 1.76 17 0.294 0.517 0.207- 33 0.98 7 1.65 18 0.311 0.516 0.390- 9 1.58 7 1.67 19 0.206 0.561 0.174- 40 0.96 8 1.68 20 0.145 0.594 0.296- 41 0.96 8 1.67 21 0.580 0.597 0.350- 54 0.87 12 1.83 22 0.634 0.505 0.443- 12 1.56 14 1.77 23 0.628 0.721 0.309- 61 0.96 13 1.69 24 0.678 0.792 0.425- 62 0.96 13 1.69 25 0.391 0.456 0.405- 9 1.75 11 1.75 10 1.88 26 0.359 0.455 0.590- 49 1.02 48 1.02 11 1.70 27 0.429 0.549 0.260- 50 1.01 10 1.98 28 0.579 0.378 0.434- 14 1.73 16 1.76 15 1.84 29 0.591 0.384 0.624- 70 1.03 69 1.07 16 1.69 30 0.592 0.261 0.304- 72 1.02 71 1.03 15 1.75 31 0.217 0.496 0.407- 1 1.10 32 0.237 0.574 0.371- 1 1.10 33 0.270 0.541 0.176- 17 0.98 34 0.276 0.371 0.367- 2 1.10 35 0.313 0.375 0.274- 2 1.11 36 0.254 0.376 0.255- 2 1.11 37 0.124 0.459 0.199- 3 1.09 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 0.96 41 0.118 0.579 0.323- 20 0.96 42 0.371 0.551 0.278- 9 1.58 43 0.375 0.589 0.441- 9 1.58 44 0.482 0.463 0.386- 10 1.48 45 0.445 0.396 0.250- 46 0.354 0.361 0.483- 11 1.40 47 0.425 0.387 0.542- 11 1.45 48 0.328 0.474 0.586- 26 1.02 49 0.374 0.486 0.635- 26 1.02 50 0.448 0.576 0.303- 27 1.01 51 0.374 0.612 0.292- 52 0.654 0.653 0.536- 4 1.10 53 0.699 0.655 0.473- 4 1.10 54 0.590 0.622 0.307- 21 0.87 55 0.591 0.615 0.606- 5 1.20 56 0.584 0.528 0.586- 5 1.14 57 0.543 0.585 0.515- 5 1.24 58 0.582 0.825 0.434- 6 1.12 59 0.584 0.783 0.536- 6 1.11 60 0.552 0.752 0.447- 6 1.11 61 0.632 0.756 0.264- 23 0.96 62 0.679 0.815 0.481- 24 0.96 63 0.634 0.416 0.317- 14 1.43 64 0.664 0.396 0.466- 14 1.45 65 0.516 0.291 0.376- 15 1.51 66 0.549 0.366 0.265- 15 1.46 67 0.519 0.419 0.561- 16 1.53 68 0.536 0.299 0.550- 16 1.50 69 0.595 0.435 0.644- 29 1.07 70 0.620 0.359 0.643- 29 1.03 71 0.616 0.272 0.259- 30 1.03 72 0.601 0.221 0.343- 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) 0.225968170 0.524735770 0.346896740 0.280756450 0.393654110 0.300368840 0.150616210 0.452989960 0.248859230 0.662302360 0.647893980 0.465390940 0.580963150 0.576929530 0.546880970 0.585246490 0.773986880 0.462717980 0.279438910 0.487585690 0.305804300 0.181116430 0.533326270 0.266785480 0.362454470 0.529169580 0.377635070 0.440798410 0.467611290 0.331749040 0.383373570 0.411931060 0.505214240 0.617097320 0.578839270 0.443573620 0.639763510 0.731112470 0.418414170 0.627774880 0.420282870 0.411447470 0.557472250 0.325462170 0.343464180 0.555181630 0.367355190 0.540699400 0.293861890 0.516524010 0.206754600 0.310730910 0.515769590 0.389614140 0.206311440 0.561234660 0.174180970 0.145499530 0.593803990 0.296114970 0.579743900 0.596557960 0.349741170 0.634064030 0.504924520 0.442517490 0.628456750 0.721121660 0.308699470 0.678447010 0.792400150 0.424985480 0.390697240 0.455688770 0.405093800 0.359448570 0.455245940 0.589820900 0.428785630 0.549009140 0.260447250 0.578985040 0.377989710 0.434405730 0.591324130 0.384084660 0.624324600 0.591621030 0.260662400 0.303977040 0.216993090 0.495736120 0.406599780 0.237362600 0.574035380 0.370500530 0.269950360 0.540916600 0.175962000 0.275556940 0.370654260 0.366501680 0.312803110 0.375024280 0.273781090 0.254156290 0.376070030 0.254924790 0.124265990 0.459337900 0.199309580 0.135269190 0.436278180 0.311764050 0.172898250 0.412752000 0.226168340 0.187678810 0.582609020 0.130451270 0.118040630 0.579324590 0.322689000 0.370900880 0.551174230 0.277934030 0.375317560 0.589156600 0.441431990 0.481884330 0.462577940 0.385918830 0.444508890 0.396031430 0.250497830 0.353648770 0.360570170 0.483144590 0.424763270 0.387438120 0.542120470 0.327809230 0.474344200 0.586259340 0.374005650 0.486130860 0.635152880 0.447566010 0.576228370 0.303366460 0.374153160 0.611852820 0.291612980 0.654260110 0.653156250 0.536343040 0.698530690 0.655204520 0.472551140 0.590331960 0.621559420 0.306827120 0.590632680 0.614718920 0.605504370 0.583772070 0.527966130 0.586014730 0.543329830 0.585278560 0.514806880 0.582107420 0.825233610 0.433526880 0.584345710 0.782959090 0.535792630 0.552093400 0.751736180 0.447206990 0.631567990 0.755695390 0.264454760 0.679468740 0.815022430 0.481097940 0.633659540 0.415636010 0.316737010 0.664017550 0.395535020 0.466308980 0.515928250 0.290733690 0.375946570 0.548934870 0.366353490 0.264892440 0.518922880 0.418676170 0.561234110 0.535974070 0.298668010 0.549779470 0.594768580 0.435340430 0.643548680 0.619843890 0.358781320 0.642535420 0.616356810 0.271749450 0.259061920 0.600996520 0.221172770 0.342966150 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) 0.22596817 0.52473577 0.34689674 0.28075645 0.39365411 0.30036884 0.15061621 0.45298996 0.24885923 0.66230236 0.64789398 0.46539094 0.58096315 0.57692953 0.54688097 0.58524649 0.77398688 0.46271798 0.27943891 0.48758569 0.30580430 0.18111643 0.53332627 0.26678548 0.36245447 0.52916958 0.37763507 0.44079841 0.46761129 0.33174904 0.38337357 0.41193106 0.50521424 0.61709732 0.57883927 0.44357362 0.63976351 0.73111247 0.41841417 0.62777488 0.42028287 0.41144747 0.55747225 0.32546217 0.34346418 0.55518163 0.36735519 0.54069940 0.29386189 0.51652401 0.20675460 0.31073091 0.51576959 0.38961414 0.20631144 0.56123466 0.17418097 0.14549953 0.59380399 0.29611497 0.57974390 0.59655796 0.34974117 0.63406403 0.50492452 0.44251749 0.62845675 0.72112166 0.30869947 0.67844701 0.79240015 0.42498548 0.39069724 0.45568877 0.40509380 0.35944857 0.45524594 0.58982090 0.42878563 0.54900914 0.26044725 0.57898504 0.37798971 0.43440573 0.59132413 0.38408466 0.62432460 0.59162103 0.26066240 0.30397704 0.21699309 0.49573612 0.40659978 0.23736260 0.57403538 0.37050053 0.26995036 0.54091660 0.17596200 0.27555694 0.37065426 0.36650168 0.31280311 0.37502428 0.27378109 0.25415629 0.37607003 0.25492479 0.12426599 0.45933790 0.19930958 0.13526919 0.43627818 0.31176405 0.17289825 0.41275200 0.22616834 0.18767881 0.58260902 0.13045127 0.11804063 0.57932459 0.32268900 0.37090088 0.55117423 0.27793403 0.37531756 0.58915660 0.44143199 0.48188433 0.46257794 0.38591883 0.44450889 0.39603143 0.25049783 0.35364877 0.36057017 0.48314459 0.42476327 0.38743812 0.54212047 0.32780923 0.47434420 0.58625934 0.37400565 0.48613086 0.63515288 0.44756601 0.57622837 0.30336646 0.37415316 0.61185282 0.29161298 0.65426011 0.65315625 0.53634304 0.69853069 0.65520452 0.47255114 0.59033196 0.62155942 0.30682712 0.59063268 0.61471892 0.60550437 0.58377207 0.52796613 0.58601473 0.54332983 0.58527856 0.51480688 0.58210742 0.82523361 0.43352688 0.58434571 0.78295909 0.53579263 0.55209340 0.75173618 0.44720699 0.63156799 0.75569539 0.26445476 0.67946874 0.81502243 0.48109794 0.63365954 0.41563601 0.31673701 0.66401755 0.39553502 0.46630898 0.51592825 0.29073369 0.37594657 0.54893487 0.36635349 0.26489244 0.51892288 0.41867617 0.56123411 0.53597407 0.29866801 0.54977947 0.59476858 0.43534043 0.64354868 0.61984389 0.35878132 0.64253542 0.61635681 0.27174945 0.25906192 0.60099652 0.22117277 0.34296615 position of ions in cartesian coordinates (Angst): 6.77904510 10.49471540 5.20345110 8.42269350 7.87308220 4.50553260 4.51848630 9.05979920 3.73288845 19.86907080 12.95787960 6.98086410 17.42889450 11.53859060 8.20321455 17.55739470 15.47973760 6.94076970 8.38316730 9.75171380 4.58706450 5.43349290 10.66652540 4.00178220 10.87363410 10.58339160 5.66452605 13.22395230 9.35222580 4.97623560 11.50120710 8.23862120 7.57821360 18.51291960 11.57678540 6.65360430 19.19290530 14.62224940 6.27621255 18.83324640 8.40565740 6.17171205 16.72416750 6.50924340 5.15196270 16.65544890 7.34710380 8.11049100 8.81585670 10.33048020 3.10131900 9.32192730 10.31539180 5.84421210 6.18934320 11.22469320 2.61271455 4.36498590 11.87607980 4.44172455 17.39231700 11.93115920 5.24611755 19.02192090 10.09849040 6.63776235 18.85370250 14.42243320 4.63049205 20.35341030 15.84800300 6.37478220 11.72091720 9.11377540 6.07640700 10.78345710 9.10491880 8.84731350 12.86356890 10.98018280 3.90670875 17.36955120 7.55979420 6.51608595 17.73972390 7.68169320 9.36486900 17.74863090 5.21324800 4.55965560 6.50979270 9.91472240 6.09899670 7.12087800 11.48070760 5.55750795 8.09851080 10.81833200 2.63943000 8.26670820 7.41308520 5.49752520 9.38409330 7.50048560 4.10671635 7.62468870 7.52140060 3.82387185 3.72797970 9.18675800 2.98964370 4.05807570 8.72556360 4.67646075 5.18694750 8.25504000 3.39252510 5.63036430 11.65218040 1.95676905 3.54121890 11.58649180 4.84033500 11.12702640 11.02348460 4.16901045 11.25952680 11.78313200 6.62147985 14.45652990 9.25155880 5.78878245 13.33526670 7.92062860 3.75746745 10.60946310 7.21140340 7.24716885 12.74289810 7.74876240 8.13180705 9.83427690 9.48688400 8.79389010 11.22016950 9.72261720 9.52729320 13.42698030 11.52456740 4.55049690 11.22459480 12.23705640 4.37419470 19.62780330 13.06312500 8.04514560 20.95592070 13.10409040 7.08826710 17.70995880 12.43118840 4.60240680 17.71898040 12.29437840 9.08256555 17.51316210 10.55932260 8.79022095 16.29989490 11.70557120 7.72210320 17.46322260 16.50467220 6.50290320 17.53037130 15.65918180 8.03688945 16.56280200 15.03472360 6.70810485 18.94703970 15.11390780 3.96682140 20.38406220 16.30044860 7.21646910 19.00978620 8.31272020 4.75105515 19.92052650 7.91070040 6.99463470 15.47784750 5.81467380 5.63919855 16.46804610 7.32706980 3.97338660 15.56768640 8.37352340 8.41851165 16.07922210 5.97336020 8.24669205 17.84305740 8.70680860 9.65323020 18.59531670 7.17562640 9.63803130 18.49070430 5.43498900 3.88592880 18.02989560 4.42345540 5.14449225 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2389 Maximum index for augmentation-charges 1420 (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) : 0.1431487E+04 (-0.4403712E+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 = 14900.94879572 -Hartree energ DENC = -20450.11777695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.05454654 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06513960 eigenvalues EBANDS = -1087.18306635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1431.48731155 eV energy without entropy = 1431.55245115 energy(sigma->0) = 1431.50902475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1200940E+04 (-0.1127556E+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 = 14900.94879572 -Hartree energ DENC = -20450.11777695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.05454654 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05988349 eigenvalues EBANDS = -2288.24834655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.54705444 eV energy without entropy = 230.48717095 energy(sigma->0) = 230.52709328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5834499E+03 (-0.5782111E+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 = 14900.94879572 -Hartree energ DENC = -20450.11777695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.05454654 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2871.64994773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.90283442 eV energy without entropy = -352.91443023 energy(sigma->0) = -352.90669969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6835370E+02 (-0.6794941E+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 = 14900.94879572 -Hartree energ DENC = -20450.11777695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.05454654 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160048 eigenvalues EBANDS = -2940.00364905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.25653107 eV energy without entropy = -421.26813155 energy(sigma->0) = -421.26039790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1590877E+01 (-0.1587383E+01) number of electron 183.9999952 magnetization augmentation part 8.2291742 magnetization Broyden mixing: rms(total) = 0.41999E+01 rms(broyden)= 0.41973E+01 rms(prec ) = 0.43639E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -20450.11777695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.05454654 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160512 eigenvalues EBANDS = -2941.59453059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.84740797 eV energy without entropy = -422.85901309 energy(sigma->0) = -422.85127634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4459057E+02 (-0.1608643E+02) number of electron 183.9999964 magnetization augmentation part 6.0964779 magnetization Broyden mixing: rms(total) = 0.21931E+01 rms(broyden)= 0.21915E+01 rms(prec ) = 0.22418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0016 1.0016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -20873.76113360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.09676687 PAW double counting = 9866.53880984 -9720.84592758 entropy T*S EENTRO = 0.01336762 eigenvalues EBANDS = -2493.48922040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.25683592 eV energy without entropy = -378.27020355 energy(sigma->0) = -378.26129180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1889007E+01 (-0.4535897E+01) number of electron 183.9999959 magnetization augmentation part 6.0813266 magnetization Broyden mixing: rms(total) = 0.12388E+01 rms(broyden)= 0.12376E+01 rms(prec ) = 0.12829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0367 1.2822 0.7912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -20968.18778993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.72073056 PAW double counting = 13733.95305083 -13588.58633674 entropy T*S EENTRO = 0.04341261 eigenvalues EBANDS = -2402.50139729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.36782864 eV energy without entropy = -376.41124125 energy(sigma->0) = -376.38229951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) : 0.2745419E+01 (-0.4071216E+00) number of electron 183.9999960 magnetization augmentation part 5.9793671 magnetization Broyden mixing: rms(total) = 0.63590E+00 rms(broyden)= 0.63567E+00 rms(prec ) = 0.65527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2330 1.8344 1.2031 0.6613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21045.72370769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.92312269 PAW double counting = 15847.70025123 -15702.63463216 entropy T*S EENTRO = 0.01244900 eigenvalues EBANDS = -2326.09039409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.62240970 eV energy without entropy = -373.63485870 energy(sigma->0) = -373.62655937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6377598E+00 (-0.1935350E+00) number of electron 183.9999962 magnetization augmentation part 5.9988348 magnetization Broyden mixing: rms(total) = 0.30959E+00 rms(broyden)= 0.30931E+00 rms(prec ) = 0.33005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 2.0758 0.7771 1.1612 1.0370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21117.44117738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.55415712 PAW double counting = 17545.24790790 -17400.30370431 entropy T*S EENTRO = 0.04109479 eigenvalues EBANDS = -2257.27342934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.98464991 eV energy without entropy = -373.02574470 energy(sigma->0) = -372.99834818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.7626292E-01 (-0.3425750E+00) number of electron 183.9999960 magnetization augmentation part 6.0557363 magnetization Broyden mixing: rms(total) = 0.26619E+00 rms(broyden)= 0.26525E+00 rms(prec ) = 0.28838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1926 2.2791 1.0648 1.0648 0.7772 0.7772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21151.57906104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.85214088 PAW double counting = 17833.01797371 -17688.11236145 entropy T*S EENTRO = 0.01159599 eigenvalues EBANDS = -2224.28917640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.90838699 eV energy without entropy = -372.91998298 energy(sigma->0) = -372.91225232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1648712E+00 (-0.1332971E+00) number of electron 183.9999961 magnetization augmentation part 5.9929751 magnetization Broyden mixing: rms(total) = 0.12127E+00 rms(broyden)= 0.12049E+00 rms(prec ) = 0.13363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 2.2242 1.4808 0.9996 0.9996 0.6540 0.6540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21171.32506619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.49849346 PAW double counting = 17989.45618679 -17844.56769346 entropy T*S EENTRO = 0.02191698 eigenvalues EBANDS = -2205.01785465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.74351575 eV energy without entropy = -372.76543274 energy(sigma->0) = -372.75082141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2509570E-01 (-0.1525788E-01) number of electron 183.9999961 magnetization augmentation part 6.0049341 magnetization Broyden mixing: rms(total) = 0.45279E-01 rms(broyden)= 0.45136E-01 rms(prec ) = 0.59989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 2.3867 2.3867 1.0512 1.0512 0.7014 0.7014 0.6778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21183.98297855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.69530666 PAW double counting = 17944.64987571 -17799.71733158 entropy T*S EENTRO = 0.01549290 eigenvalues EBANDS = -2192.56928650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.71842005 eV energy without entropy = -372.73391295 energy(sigma->0) = -372.72358435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2005215E-01 (-0.2349803E-02) number of electron 183.9999961 magnetization augmentation part 6.0082269 magnetization Broyden mixing: rms(total) = 0.25471E-01 rms(broyden)= 0.25447E-01 rms(prec ) = 0.37405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 2.5883 2.5883 1.0512 1.0512 0.9443 0.6448 0.6448 0.7691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21206.20956979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.01764498 PAW double counting = 17880.73725543 -17735.74707129 entropy T*S EENTRO = 0.01601552 eigenvalues EBANDS = -2170.70314406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.69836790 eV energy without entropy = -372.71438342 energy(sigma->0) = -372.70370641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4071684E-03 (-0.1051704E-02) number of electron 183.9999961 magnetization augmentation part 6.0059010 magnetization Broyden mixing: rms(total) = 0.17317E-01 rms(broyden)= 0.17303E-01 rms(prec ) = 0.26589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 2.6864 2.6864 1.1745 1.1745 0.9360 0.9360 0.6575 0.6575 0.7950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21218.18150693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.18345549 PAW double counting = 17864.44376259 -17719.43956084 entropy T*S EENTRO = 0.01724024 eigenvalues EBANDS = -2158.91185259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.69796073 eV energy without entropy = -372.71520097 energy(sigma->0) = -372.70370748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9259787E-02 (-0.7048713E-03) number of electron 183.9999961 magnetization augmentation part 6.0021574 magnetization Broyden mixing: rms(total) = 0.13562E-01 rms(broyden)= 0.13521E-01 rms(prec ) = 0.19629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 3.3435 2.6028 1.8443 1.0210 1.0210 1.0383 1.0383 0.6737 0.6737 0.7436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21229.44650626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.29025005 PAW double counting = 17851.63486269 -17706.62022848 entropy T*S EENTRO = 0.01863803 eigenvalues EBANDS = -2147.77473785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.70722052 eV energy without entropy = -372.72585854 energy(sigma->0) = -372.71343319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1247917E-01 (-0.4445219E-03) number of electron 183.9999961 magnetization augmentation part 6.0016358 magnetization Broyden mixing: rms(total) = 0.72446E-02 rms(broyden)= 0.72418E-02 rms(prec ) = 0.10688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 4.7291 2.5415 2.3952 0.9965 0.9965 1.0661 1.0220 1.0220 0.6671 0.6671 0.7476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21241.63906899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.39132897 PAW double counting = 17840.72518509 -17695.70211830 entropy T*S EENTRO = 0.01829667 eigenvalues EBANDS = -2135.70382444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.71969968 eV energy without entropy = -372.73799636 energy(sigma->0) = -372.72579857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8091988E-02 (-0.3167726E-03) number of electron 183.9999961 magnetization augmentation part 6.0016556 magnetization Broyden mixing: rms(total) = 0.47346E-02 rms(broyden)= 0.47278E-02 rms(prec ) = 0.63606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 5.2688 2.6823 2.4023 1.1199 1.1199 1.1386 0.9565 0.9565 0.6684 0.6684 0.9437 0.7867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21248.98871661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44186616 PAW double counting = 17838.70627319 -17693.67967827 entropy T*S EENTRO = 0.01813390 eigenvalues EBANDS = -2128.41617136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.72779167 eV energy without entropy = -372.74592557 energy(sigma->0) = -372.73383631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8060361E-02 (-0.9477326E-04) number of electron 183.9999961 magnetization augmentation part 6.0027017 magnetization Broyden mixing: rms(total) = 0.43665E-02 rms(broyden)= 0.43606E-02 rms(prec ) = 0.52508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6043 5.7104 2.7378 2.5653 1.5225 1.3187 0.9874 0.9874 1.0478 1.0478 0.6684 0.6684 0.8483 0.7462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21251.26163207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.43743927 PAW double counting = 17841.48074648 -17696.45247743 entropy T*S EENTRO = 0.01802972 eigenvalues EBANDS = -2126.14845931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.73585203 eV energy without entropy = -372.75388175 energy(sigma->0) = -372.74186194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5835328E-02 (-0.3399859E-04) number of electron 183.9999961 magnetization augmentation part 6.0026477 magnetization Broyden mixing: rms(total) = 0.33363E-02 rms(broyden)= 0.33356E-02 rms(prec ) = 0.39326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6873 6.9192 3.0004 2.2723 2.0176 1.2053 1.2053 1.0133 1.0133 0.6689 0.6689 0.7735 0.8722 0.9961 0.9961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21252.56623857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.43675465 PAW double counting = 17847.56341014 -17702.53507428 entropy T*S EENTRO = 0.01805105 eigenvalues EBANDS = -2124.84909167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.74168736 eV energy without entropy = -372.75973841 energy(sigma->0) = -372.74770438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3120708E-02 (-0.1198737E-04) number of electron 183.9999961 magnetization augmentation part 6.0024932 magnetization Broyden mixing: rms(total) = 0.23153E-02 rms(broyden)= 0.23149E-02 rms(prec ) = 0.27463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7026 7.0678 3.3707 2.2896 2.2896 0.9873 0.9873 1.1672 1.1672 0.6685 0.6685 1.1514 1.0280 1.0280 0.7569 0.9107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.24554962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.43060611 PAW double counting = 17847.35965786 -17702.32998816 entropy T*S EENTRO = 0.01809177 eigenvalues EBANDS = -2124.16812734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.74480807 eV energy without entropy = -372.76289984 energy(sigma->0) = -372.75083866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2937874E-02 (-0.2309318E-04) number of electron 183.9999961 magnetization augmentation part 6.0019455 magnetization Broyden mixing: rms(total) = 0.10956E-02 rms(broyden)= 0.10866E-02 rms(prec ) = 0.13891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7583 7.5736 3.8246 2.3947 2.3947 1.2730 1.2730 1.3372 1.0058 1.0058 1.1086 0.9954 0.9954 0.6685 0.6685 0.7606 0.8534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.56336772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42760501 PAW double counting = 17850.35837068 -17705.32911111 entropy T*S EENTRO = 0.01827038 eigenvalues EBANDS = -2123.85001450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.74774594 eV energy without entropy = -372.76601632 energy(sigma->0) = -372.75383607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1504244E-02 (-0.7105931E-05) number of electron 183.9999961 magnetization augmentation part 6.0018382 magnetization Broyden mixing: rms(total) = 0.11512E-02 rms(broyden)= 0.11501E-02 rms(prec ) = 0.13131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7851 7.7028 4.3132 2.5687 2.5687 1.5449 1.5449 0.9944 0.9944 1.0726 1.0726 0.6687 0.6687 1.0199 1.0199 0.7615 0.9159 0.9159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.76112674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42508071 PAW double counting = 17850.47257741 -17705.44350661 entropy T*S EENTRO = 0.01829556 eigenvalues EBANDS = -2123.65107182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.74925019 eV energy without entropy = -372.76754574 energy(sigma->0) = -372.75534871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7486719E-03 (-0.3036846E-05) number of electron 183.9999961 magnetization augmentation part 6.0019053 magnetization Broyden mixing: rms(total) = 0.65575E-03 rms(broyden)= 0.65546E-03 rms(prec ) = 0.76199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8318 7.9712 4.9897 2.6161 2.6161 1.8558 1.2418 1.2418 1.2611 1.2611 0.9975 0.9975 1.0101 1.0101 0.6686 0.6686 0.7599 0.9029 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.80170231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42330435 PAW double counting = 17849.37183946 -17704.34267362 entropy T*S EENTRO = 0.01823863 eigenvalues EBANDS = -2123.60950668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.74999886 eV energy without entropy = -372.76823749 energy(sigma->0) = -372.75607840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3621395E-03 (-0.1955910E-05) number of electron 183.9999961 magnetization augmentation part 6.0019800 magnetization Broyden mixing: rms(total) = 0.34990E-03 rms(broyden)= 0.34740E-03 rms(prec ) = 0.41406E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8596 8.2813 5.2326 2.7313 2.7313 2.0581 1.5252 1.5252 1.0516 1.0516 1.0328 1.0328 0.6686 0.6686 0.9856 0.9856 1.0713 1.0713 0.7614 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.83809936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42250373 PAW double counting = 17849.01321937 -17703.98408797 entropy T*S EENTRO = 0.01817436 eigenvalues EBANDS = -2123.57257245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.75036100 eV energy without entropy = -372.76853536 energy(sigma->0) = -372.75641912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1773061E-03 (-0.8063315E-06) number of electron 183.9999961 magnetization augmentation part 6.0019558 magnetization Broyden mixing: rms(total) = 0.32240E-03 rms(broyden)= 0.32206E-03 rms(prec ) = 0.36187E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8565 8.4776 5.5591 2.9542 2.5741 2.1827 1.4568 1.4568 1.1744 1.1744 0.9919 0.9919 1.1594 1.1594 0.6686 0.6686 0.9860 0.9860 0.7597 0.8744 0.8744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.86754581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42235049 PAW double counting = 17848.75467802 -17703.72558404 entropy T*S EENTRO = 0.01821223 eigenvalues EBANDS = -2123.54315051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.75053830 eV energy without entropy = -372.76875053 energy(sigma->0) = -372.75660905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5353761E-04 (-0.3659291E-06) number of electron 183.9999961 magnetization augmentation part 6.0020004 magnetization Broyden mixing: rms(total) = 0.22042E-03 rms(broyden)= 0.21977E-03 rms(prec ) = 0.25028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8528 8.4465 5.7909 3.0572 2.5514 2.2815 1.4221 1.4221 1.2131 1.2131 1.3147 1.3147 1.0159 1.0159 1.0123 1.0123 0.6686 0.6686 0.9932 0.7596 0.8680 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.88325890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42245693 PAW double counting = 17848.70456768 -17703.67550169 entropy T*S EENTRO = 0.01818868 eigenvalues EBANDS = -2123.52754586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.75059184 eV energy without entropy = -372.76878053 energy(sigma->0) = -372.75665474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5408314E-04 (-0.2571354E-06) number of electron 183.9999961 magnetization augmentation part 6.0019846 magnetization Broyden mixing: rms(total) = 0.14079E-03 rms(broyden)= 0.14070E-03 rms(prec ) = 0.16139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8866 8.5817 6.2491 3.6299 2.6135 2.3700 1.2672 1.2672 1.6004 1.4462 1.2171 1.2171 1.3143 1.0070 1.0070 0.6686 0.6686 0.9958 0.9958 0.7595 0.8864 0.8864 0.8563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.89496521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42265234 PAW double counting = 17848.68382884 -17703.65476449 entropy T*S EENTRO = 0.01819513 eigenvalues EBANDS = -2123.51609385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.75064592 eV energy without entropy = -372.76884105 energy(sigma->0) = -372.75671097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3561103E-04 (-0.1616127E-06) number of electron 183.9999961 magnetization augmentation part 6.0019685 magnetization Broyden mixing: rms(total) = 0.10560E-03 rms(broyden)= 0.10539E-03 rms(prec ) = 0.11780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8962 8.6426 6.4937 3.8873 2.5646 2.5646 2.0711 1.3260 1.3260 1.2529 1.2529 1.0135 1.0135 1.1709 1.1709 0.6686 0.6686 1.0636 1.0636 0.7595 0.8976 0.8976 0.9221 0.9221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.90426503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42266339 PAW double counting = 17848.66073094 -17703.63163569 entropy T*S EENTRO = 0.01820206 eigenvalues EBANDS = -2123.50687852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.75068154 eV energy without entropy = -372.76888359 energy(sigma->0) = -372.75674889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1438343E-04 (-0.7389206E-07) number of electron 183.9999961 magnetization augmentation part 6.0019669 magnetization Broyden mixing: rms(total) = 0.51827E-04 rms(broyden)= 0.51775E-04 rms(prec ) = 0.61470E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9191 8.7427 6.7226 4.3323 2.6108 2.6108 2.2186 1.3032 1.3032 1.5174 1.5174 1.0184 1.0184 1.0870 1.0870 0.6686 0.6686 1.1114 1.1114 0.9770 0.9770 0.7597 0.8720 0.9121 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.90999277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42267597 PAW double counting = 17848.73095023 -17703.70184089 entropy T*S EENTRO = 0.01819661 eigenvalues EBANDS = -2123.50118638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.75069592 eV energy without entropy = -372.76889253 energy(sigma->0) = -372.75676146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1012965E-04 (-0.4374952E-07) number of electron 183.9999961 magnetization augmentation part 6.0019734 magnetization Broyden mixing: rms(total) = 0.28501E-04 rms(broyden)= 0.28402E-04 rms(prec ) = 0.34973E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9198 8.7872 7.0191 4.5814 2.8248 2.4864 2.1971 1.2950 1.2950 1.4303 1.4303 1.3023 1.3023 1.1505 1.1505 1.0167 1.0167 0.6686 0.6686 1.0025 1.0025 0.7595 0.9245 0.9245 0.8788 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.91371286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42266298 PAW double counting = 17848.72570398 -17703.69658255 entropy T*S EENTRO = 0.01819238 eigenvalues EBANDS = -2123.49747130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.75070605 eV energy without entropy = -372.76889843 energy(sigma->0) = -372.75677018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4487632E-05 (-0.1922303E-07) number of electron 183.9999961 magnetization augmentation part 6.0019734 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14900.94879572 -Hartree energ DENC = -21253.91463256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42266538 PAW double counting = 17848.73730872 -17703.70818826 entropy T*S EENTRO = 0.01819183 eigenvalues EBANDS = -2123.49655697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.75071054 eV energy without entropy = -372.76890237 energy(sigma->0) = -372.75677448 -------------------------------------------------------------------------------------------------------- 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 -57.6685 2 -57.7736 3 -58.0861 4 -57.9059 5 -57.8098 6 -57.5638 7 -93.5528 8 -93.5588 9 -94.1258 10 -93.3633 11 -92.8394 12 -93.4953 13 -93.5541 14 -93.4766 15 -93.1687 16 -92.9899 17 -79.9618 18 -80.6356 19 -80.6202 20 -80.2796 21 -79.2947 22 -79.7890 23 -79.8181 24 -79.9456 25 -72.2162 26 -72.4342 27 -71.4590 28 -72.2677 29 -72.4935 30 -72.4507 31 -41.9498 32 -41.8123 33 -43.9089 34 -41.4556 35 -41.3830 36 -41.5371 37 -41.9508 38 -41.9423 39 -41.8880 40 -45.0263 41 -44.8438 42 -42.4161 43 -39.7271 44 -40.2050 45 -38.5790 46 -40.2598 47 -40.2925 48 -43.0477 49 -43.1275 50 -42.3732 51 -41.4638 52 -41.8541 53 -41.8610 54 -45.1201 55 -40.7603 56 -41.0839 57 -40.4996 58 -41.0956 59 -41.1149 60 -41.0013 61 -44.3438 62 -44.5811 63 -40.6657 64 -40.2025 65 -40.0418 66 -40.1985 67 -39.6142 68 -40.0714 69 -42.7316 70 -43.0483 71 -43.0200 72 -43.0800 E-fermi : -3.8647 XC(G=0): -1.0404 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2048 2.00000 2 -25.0840 2.00000 3 -24.5935 2.00000 4 -24.5266 2.00000 5 -24.2613 2.00000 6 -24.0835 2.00000 7 -23.9676 2.00000 8 -23.6491 2.00000 9 -20.6479 2.00000 10 -20.5707 2.00000 11 -20.3907 2.00000 12 -19.7627 2.00000 13 -19.6638 2.00000 14 -18.4123 2.00000 15 -17.4782 2.00000 16 -16.9912 2.00000 17 -16.9315 2.00000 18 -16.5412 2.00000 19 -16.2208 2.00000 20 -15.8267 2.00000 21 -13.8829 2.00000 22 -13.6181 2.00000 23 -13.5269 2.00000 24 -13.2206 2.00000 25 -13.0932 2.00000 26 -12.8985 2.00000 27 -12.7877 2.00000 28 -12.5132 2.00000 29 -12.3937 2.00000 30 -12.0382 2.00000 31 -11.7896 2.00000 32 -11.6360 2.00000 33 -11.4432 2.00000 34 -11.3438 2.00000 35 -11.3205 2.00000 36 -11.1202 2.00000 37 -10.7025 2.00000 38 -10.4789 2.00000 39 -10.2754 2.00000 40 -10.1219 2.00000 41 -10.1141 2.00000 42 -9.9952 2.00000 43 -9.8180 2.00000 44 -9.7509 2.00000 45 -9.6931 2.00000 46 -9.6470 2.00000 47 -9.6231 2.00000 48 -9.3178 2.00000 49 -9.2706 2.00000 50 -9.1837 2.00000 51 -9.1441 2.00000 52 -9.0056 2.00000 53 -8.9821 2.00000 54 -8.8793 2.00000 55 -8.8207 2.00000 56 -8.8148 2.00000 57 -8.7439 2.00000 58 -8.7192 2.00000 59 -8.6704 2.00000 60 -8.5429 2.00000 61 -8.4613 2.00000 62 -8.2993 2.00000 63 -8.1279 2.00000 64 -8.1078 2.00000 65 -8.0496 2.00000 66 -7.9587 2.00000 67 -7.8704 2.00000 68 -7.8323 2.00000 69 -7.7427 2.00000 70 -7.7273 2.00000 71 -7.6831 2.00000 72 -7.6053 2.00000 73 -7.4212 2.00000 74 -7.3120 2.00000 75 -7.2876 2.00000 76 -7.2375 2.00000 77 -7.0396 2.00000 78 -6.9759 2.00000 79 -6.9400 2.00000 80 -6.7304 2.00000 81 -6.5496 2.00000 82 -6.3603 2.00000 83 -6.2659 2.00000 84 -6.2433 2.00000 85 -6.1544 2.00000 86 -5.9657 2.00000 87 -5.8424 2.00000 88 -5.7170 2.00000 89 -5.6138 2.00000 90 -5.5038 2.00000 91 -5.3314 2.00000 92 -4.0380 2.01021 93 -3.4384 -0.01021 94 -0.8724 -0.00000 95 -0.7466 -0.00000 96 -0.4885 -0.00000 97 -0.4247 -0.00000 98 -0.3069 -0.00000 99 -0.1587 -0.00000 100 -0.1211 -0.00000 101 -0.0072 -0.00000 102 0.0733 -0.00000 103 0.1228 -0.00000 104 0.1880 -0.00000 105 0.2208 -0.00000 106 0.3103 -0.00000 107 0.3228 -0.00000 108 0.3404 -0.00000 109 0.3629 -0.00000 110 0.4020 -0.00000 111 0.4462 -0.00000 112 0.5028 -0.00000 113 0.5564 -0.00000 114 0.6018 -0.00000 115 0.6484 -0.00000 116 0.6530 -0.00000 117 0.6750 -0.00000 118 0.7358 -0.00000 119 0.7560 -0.00000 120 0.7942 -0.00000 121 0.8029 -0.00000 122 0.8257 -0.00000 123 0.8476 -0.00000 124 0.8893 -0.00000 125 0.9304 -0.00000 126 0.9579 -0.00000 127 1.0063 -0.00000 128 1.0217 -0.00000 129 1.0705 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.187 13.547 0.001 0.003 0.000 -0.003 -0.010 -0.000 13.547 18.013 0.001 0.004 0.000 -0.003 -0.013 -0.000 0.001 0.001 -4.319 0.002 -0.003 8.451 -0.003 0.006 0.003 0.004 0.002 -4.318 0.000 -0.003 8.448 -0.001 0.000 0.000 -0.003 0.000 -4.313 0.006 -0.001 8.439 -0.003 -0.003 8.451 -0.003 0.006 -18.668 0.006 -0.011 -0.010 -0.013 -0.003 8.448 -0.001 0.006 -18.663 0.002 -0.000 -0.000 0.006 -0.001 8.439 -0.011 0.002 -18.645 total augmentation occupancy for first ion, spin component: 1 7.507 -3.219 0.083 0.166 0.009 0.012 0.027 0.003 -3.219 1.408 -0.057 -0.137 -0.010 -0.006 -0.015 -0.002 0.083 -0.057 1.597 -0.010 -0.002 0.139 -0.005 0.007 0.166 -0.137 -0.010 1.615 0.038 -0.005 0.136 0.003 0.009 -0.010 -0.002 0.038 1.656 0.007 0.003 0.129 0.012 -0.006 0.139 -0.005 0.007 0.012 -0.001 0.001 0.027 -0.015 -0.005 0.136 0.003 -0.001 0.012 0.000 0.003 -0.002 0.007 0.003 0.129 0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4171.11114 4427.79821 6302.02708 437.72704 -647.82016 1163.76254 Hartree 6172.43020 6625.31922 8456.16706 413.78081 -518.21998 1080.30193 E(xc) -719.57822 -719.74863 -719.22594 0.03422 -0.36748 -0.02133 Local -12330.69338-13056.48557-16708.63212 -846.46575 1134.60629 -2234.93249 n-local -56.99383 -58.45765 -61.00832 -0.58421 -1.93642 4.27088 augment 10.39321 10.65686 8.59551 -0.32048 2.04707 -0.74125 Kinetic 2731.21102 2732.82760 2689.36897 -6.23124 30.08832 -17.13407 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.3571138 -25.3272119 -19.9450243 -2.0595978 -1.6023587 -4.4937984 in kB -1.6657506 -4.5087427 -3.5506073 -0.3666490 -0.2852514 -0.7999847 external PRESSURE = -3.2417002 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.124E+03 -.307E+02 -.106E+03 -.124E+03 0.298E+02 0.103E+03 0.536E+00 0.675E+00 0.315E+01 -.104E-04 -.207E-04 0.149E-04 0.694E+02 0.190E+03 0.275E+02 -.689E+02 -.188E+03 -.272E+02 -.433E+00 -.232E+01 -.225E+00 -.680E-05 0.411E-06 0.135E-04 0.164E+03 0.115E+03 0.287E+02 -.162E+03 -.113E+03 -.285E+02 -.167E+01 -.244E+01 -.960E-01 0.340E-04 0.356E-04 0.107E-04 -.185E+03 -.991E+01 -.393E+02 0.184E+03 0.748E+01 0.350E+02 -.636E+00 0.346E+01 0.423E+01 0.875E-05 -.683E-05 -.594E-04 0.298E+02 -.553E+02 -.150E+03 -.285E+02 0.559E+02 0.148E+03 -.310E+01 0.511E+00 0.335E+01 0.435E-04 0.282E-04 -.582E-04 0.559E+02 -.128E+03 -.567E+02 -.533E+02 0.125E+03 0.552E+02 -.272E+01 0.247E+01 0.182E+01 0.216E-04 -.718E-04 0.139E-04 0.931E+02 0.663E+02 0.101E+02 -.975E+02 -.682E+02 -.107E+02 0.318E+01 0.120E+01 0.606E+00 -.803E-05 -.660E-05 0.185E-04 0.136E+03 0.210E+02 -.107E+02 -.135E+03 -.239E+02 0.138E+02 -.117E+01 0.325E+01 -.322E+01 0.119E-04 -.141E-04 0.367E-04 -.468E+02 -.146E+03 -.984E+01 0.449E+02 0.145E+03 0.180E+02 0.525E+01 0.313E+01 -.515E+01 -.764E-04 0.663E-04 -.136E-05 -.797E+02 0.673E+02 0.741E+02 0.840E+02 -.670E+02 -.740E+02 -.553E+01 -.115E+01 -.350E+01 -.160E-04 -.783E-04 0.300E-04 -.433E+01 0.156E+03 -.905E+02 0.308E+01 -.159E+03 0.926E+02 0.164E+01 0.445E+01 -.236E+01 -.832E-04 0.104E-04 0.219E-04 -.856E+02 -.757E+02 -.162E+02 0.854E+02 0.713E+02 0.222E+02 -.143E+01 0.686E+01 -.689E+01 0.266E-04 0.555E-04 -.460E-04 -.576E+02 -.617E+02 -.513E+02 0.565E+02 0.633E+02 0.524E+02 0.177E+00 -.519E+00 -.189E+01 0.181E-04 -.731E-04 -.422E-05 -.182E+03 0.890E+02 0.651E+02 0.185E+03 -.945E+02 -.667E+02 -.300E+01 0.769E+01 0.319E+01 0.273E-04 -.442E-04 -.307E-04 0.408E+02 0.912E+02 0.795E+02 -.436E+02 -.924E+02 -.835E+02 0.329E+01 0.724E+00 0.480E+01 0.323E-04 0.198E-04 0.343E-04 0.680E+02 0.117E+03 -.874E+02 -.687E+02 -.116E+03 0.906E+02 0.855E-01 -.476E-01 -.333E+01 0.643E-04 -.112E-04 -.781E-04 -.542E+02 -.421E+02 0.277E+03 0.882E+02 0.338E+02 -.289E+03 -.338E+02 0.830E+01 0.124E+02 -.168E-04 -.244E-05 0.330E-04 0.129E+03 -.102E+03 -.186E+03 -.146E+03 0.106E+03 0.212E+03 0.165E+02 -.460E+01 -.260E+02 -.500E-05 0.178E-04 0.281E-04 0.806E+02 -.124E+03 0.245E+03 -.460E+02 0.118E+03 -.241E+03 -.344E+02 0.672E+01 -.308E+01 -.162E-04 -.818E-04 0.118E-05 0.252E+03 -.231E+03 -.523E+02 -.236E+03 0.265E+03 0.440E+02 -.154E+02 -.346E+02 0.798E+01 0.468E-04 -.973E-04 0.743E-04 0.869E+02 -.185E+02 0.163E+03 -.120E+03 -.521E+01 -.145E+03 0.329E+02 0.191E+02 -.102E+02 0.897E-04 0.153E-04 -.166E-04 -.271E+03 0.755E+02 -.429E+01 0.286E+03 -.852E+02 0.125E+02 -.143E+02 0.543E+01 -.962E+01 0.406E-04 -.403E-04 -.900E-04 -.679E+02 -.874E+02 0.250E+03 0.577E+02 0.548E+02 -.251E+03 0.106E+02 0.319E+02 0.154E+01 0.273E-04 -.104E-03 -.133E-04 -.266E+03 -.223E+03 0.159E+02 0.285E+03 0.225E+03 -.504E+02 -.186E+02 -.323E+01 0.339E+02 -.330E-04 -.175E-03 0.432E-04 -.297E+02 0.107E+03 -.148E+02 0.292E+02 -.114E+03 0.121E+02 0.227E+01 0.764E+01 0.876E+00 -.906E-04 0.206E-04 -.219E-04 0.752E+02 0.319E+02 -.210E+03 -.731E+02 -.456E+02 0.211E+03 -.316E+01 0.148E+02 -.670E+00 -.758E-04 0.252E-04 -.392E-04 -.459E+02 -.987E+02 0.194E+03 0.320E+02 0.959E+02 -.218E+03 0.141E+02 -.259E+01 0.252E+02 -.152E-03 0.266E-04 0.686E-05 -.334E+02 0.103E+03 0.157E+02 0.305E+02 -.102E+03 -.162E+02 0.206E+01 -.173E+01 -.380E+00 0.548E-04 0.252E-05 -.367E-04 -.836E+02 0.962E+02 -.205E+03 0.735E+02 -.101E+03 0.209E+03 0.115E+02 0.649E+01 -.243E+01 0.613E-04 -.256E-04 -.123E-03 -.721E+02 0.178E+03 0.100E+03 0.575E+02 -.179E+03 -.106E+03 0.146E+02 0.105E+01 0.589E+01 0.106E-04 0.886E-04 0.441E-04 0.468E+02 0.289E+02 -.740E+02 -.483E+02 -.316E+02 0.783E+02 0.126E+01 0.275E+01 -.436E+01 -.481E-05 0.358E-06 0.100E-04 0.118E+02 -.760E+02 -.424E+02 -.103E+02 0.809E+02 0.441E+02 -.166E+01 -.476E+01 -.178E+01 -.135E-05 -.958E-05 0.717E-05 0.455E+02 -.527E+02 0.798E+02 -.512E+02 0.567E+02 -.836E+02 0.571E+01 -.395E+01 0.393E+01 0.389E-05 -.779E-05 0.582E-05 0.296E+02 0.650E+02 -.496E+02 -.303E+02 -.672E+02 0.543E+02 0.710E+00 0.228E+01 -.479E+01 0.275E-05 -.196E-05 -.443E-06 -.321E+02 0.619E+02 0.339E+02 0.366E+02 -.636E+02 -.358E+02 -.466E+01 0.185E+01 0.193E+01 -.835E-05 -.737E-05 0.810E-05 0.517E+02 0.604E+02 0.418E+02 -.554E+02 -.621E+02 -.449E+02 0.376E+01 0.175E+01 0.326E+01 0.467E-05 -.117E-05 0.344E-05 0.745E+02 0.145E+02 0.477E+02 -.787E+02 -.139E+02 -.516E+02 0.398E+01 -.602E+00 0.375E+01 -.181E-05 0.558E-05 -.129E-04 0.593E+02 0.405E+02 -.479E+02 -.616E+02 -.422E+02 0.524E+02 0.224E+01 0.169E+01 -.455E+01 0.122E-05 0.455E-05 0.233E-04 0.576E+01 0.687E+02 0.277E+02 -.252E+01 -.726E+02 -.294E+02 -.323E+01 0.398E+01 0.168E+01 0.170E-04 -.457E-05 -.610E-05 0.682E+02 -.588E+02 0.956E+02 -.732E+02 0.629E+02 -.102E+03 0.480E+01 -.387E+01 0.594E+01 -.276E-05 -.981E-05 -.967E-05 0.115E+03 0.462E+01 -.471E+02 -.123E+03 -.704E+01 0.509E+02 0.743E+01 0.234E+01 -.359E+01 0.131E-04 -.110E-04 0.138E-04 0.799E+01 -.253E+02 0.402E+02 -.638E+01 0.278E+02 -.435E+02 -.149E+00 0.608E+00 0.226E+01 -.427E-04 0.295E-04 0.232E-04 -.310E+01 -.595E+02 -.346E+02 0.349E+01 0.605E+02 0.354E+02 -.636E+00 -.201E+01 -.162E+01 -.141E-04 0.118E-04 -.714E-05 -.219E+02 0.609E+01 -.659E+01 0.248E+02 -.616E+01 0.849E+01 -.265E+01 0.242E+00 -.166E+01 0.372E-05 -.117E-04 -.350E-06 -.367E+01 0.371E+02 0.375E+02 0.351E+01 -.362E+02 -.367E+02 -.108E+00 0.110E+01 0.103E+01 -.413E-05 -.125E-04 0.123E-04 0.293E+02 0.635E+02 -.105E+02 -.328E+02 -.677E+02 0.932E+01 0.230E+01 0.265E+01 0.885E+00 -.154E-04 -.725E-05 -.839E-05 -.213E+02 0.368E+02 -.330E+02 0.250E+02 -.382E+02 0.344E+02 -.286E+01 0.116E+01 -.138E+01 -.127E-04 -.175E-06 -.142E-04 0.833E+02 -.236E+02 -.358E+02 -.898E+02 0.258E+02 0.352E+02 0.649E+01 -.263E+01 0.249E+00 0.108E-04 -.495E-05 -.695E-06 -.192E+02 -.450E+02 -.797E+02 0.229E+02 0.491E+02 0.845E+02 -.297E+01 -.435E+01 -.490E+01 -.297E-04 -.609E-05 -.281E-04 -.430E+02 -.635E+02 -.190E+02 0.473E+02 0.686E+02 0.243E+02 -.412E+01 -.380E+01 -.421E+01 0.139E-04 0.492E-04 0.428E-04 0.417E+01 -.648E+02 0.160E+02 -.578E+01 0.642E+02 -.161E+02 -.717E+00 -.127E+01 0.200E+00 -.327E-04 0.219E-04 0.134E-04 -.281E+02 -.165E+02 -.778E+02 0.267E+02 0.170E+02 0.836E+02 0.105E+01 -.463E+00 -.521E+01 0.692E-05 0.319E-05 -.190E-04 -.962E+02 -.580E+01 -.159E+02 0.102E+03 0.582E+01 0.156E+02 -.523E+01 -.838E+00 -.725E+00 -.165E-04 -.585E-05 -.103E-04 -.277E+02 -.531E+02 0.106E+03 0.344E+02 0.640E+02 -.120E+03 -.405E+01 -.677E+01 0.880E+01 0.481E-05 -.102E-04 0.117E-04 -.111E+02 -.401E+02 -.710E+02 0.112E+02 0.417E+02 0.721E+02 -.105E+01 -.253E+01 -.317E+01 0.346E-05 0.795E-05 -.136E-04 -.464E+01 0.257E+02 -.618E+02 0.466E+01 -.288E+02 0.632E+02 -.371E+00 0.399E+01 -.253E+01 0.859E-05 0.877E-05 -.187E-04 0.548E+02 -.206E+02 -.117E+02 -.558E+02 0.207E+02 0.120E+02 0.344E+01 -.513E+00 0.161E+01 0.130E-04 0.898E-05 -.392E-05 0.172E+02 -.791E+02 0.137E+02 -.173E+02 0.834E+02 -.157E+02 0.552E+00 -.468E+01 0.195E+01 0.182E-06 -.219E-04 0.620E-05 0.943E+01 -.367E+02 -.701E+02 -.946E+01 0.374E+02 0.750E+02 0.223E+00 -.866E+00 -.511E+01 0.392E-05 -.863E-05 0.170E-04 0.631E+02 -.124E+02 0.165E+01 -.671E+02 0.100E+02 -.278E+01 0.471E+01 0.199E+01 0.108E+01 -.396E-05 -.141E-04 -.649E-06 -.192E+02 -.812E+02 0.960E+02 0.201E+02 0.875E+02 -.102E+03 -.761E+00 -.593E+01 0.604E+01 0.155E-05 -.257E-04 -.428E-05 -.365E+02 -.735E+02 -.872E+02 0.370E+02 0.782E+02 0.954E+02 -.461E+00 -.427E+01 -.755E+01 -.438E-05 -.265E-04 0.136E-04 -.413E+02 0.131E+02 0.553E+02 0.420E+02 -.133E+02 -.597E+02 -.418E+00 0.168E+00 0.342E+01 0.120E-04 0.120E-05 0.744E-06 -.704E+02 0.326E+02 -.174E+02 0.735E+02 -.341E+02 0.195E+02 -.249E+01 0.106E+01 -.196E+01 0.427E-05 -.122E-05 -.106E-04 0.332E+02 0.451E+02 0.632E+00 -.355E+02 -.462E+02 0.352E+00 0.253E+01 0.145E+01 -.875E+00 0.110E-05 0.150E-05 0.214E-05 0.449E+01 -.412E+00 0.526E+02 -.519E+01 0.266E+01 -.557E+02 0.648E+00 -.184E+01 0.271E+01 0.109E-04 0.556E-06 0.121E-04 0.306E+02 -.543E+01 -.299E+02 -.324E+02 0.700E+01 0.301E+02 0.206E+01 -.194E+01 -.647E+00 0.104E-04 -.470E-05 -.181E-04 0.164E+02 0.580E+02 -.234E+02 -.175E+02 -.608E+02 0.236E+02 0.125E+01 0.280E+01 -.350E+00 0.996E-05 -.112E-05 -.219E-04 -.223E+02 -.490E+02 -.579E+02 0.227E+02 0.530E+02 0.592E+02 -.545E+00 -.581E+01 -.171E+01 0.112E-04 -.133E-04 -.202E-04 -.786E+02 0.529E+02 -.481E+02 0.837E+02 -.562E+02 0.497E+02 -.569E+01 0.339E+01 -.192E+01 0.623E-05 0.401E-06 -.218E-04 -.696E+02 0.117E+02 0.651E+02 0.743E+02 -.103E+02 -.695E+02 -.497E+01 -.147E+01 0.468E+01 0.702E-05 0.208E-04 0.647E-05 -.345E+02 0.845E+02 -.296E+02 0.362E+02 -.898E+02 0.335E+02 -.188E+01 0.554E+01 -.399E+01 -.319E-05 0.231E-04 0.627E-05 ----------------------------------------------------------------------------------------------- 0.174E+02 -.602E+02 -.166E+02 -.497E-13 -.711E-13 0.220E-12 -.174E+02 0.602E+02 0.166E+02 0.177E-04 -.471E-03 -.205E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.77905 10.49472 5.20345 0.501646 -0.222252 0.085932 8.42269 7.87308 4.50553 0.064072 0.106109 0.051469 4.51849 9.05980 3.73289 0.083055 0.036411 0.107407 19.86907 12.95788 6.98086 -1.697208 1.035420 -0.021379 17.42889 11.53859 8.20321 -1.777434 1.165595 0.976254 17.55739 15.47974 6.94077 -0.107078 0.053679 0.331914 8.38317 9.75171 4.58706 -1.246390 -0.638906 -0.030258 5.43349 10.66653 4.00178 -0.545033 0.267684 -0.114779 10.87363 10.58339 5.66453 3.328440 1.915270 2.965153 13.22395 9.35223 4.97624 -1.179033 -0.871747 -3.379170 11.50121 8.23862 7.57821 0.390765 1.175057 -0.251896 18.51292 11.57679 6.65360 -1.610649 2.496017 -0.934910 19.19291 14.62225 6.27621 -0.928365 1.042018 -0.768943 18.83325 8.40566 6.17171 -0.091106 2.136937 1.517278 16.72417 6.50924 5.15196 0.483246 -0.450174 0.746067 16.65545 7.34710 8.11049 -0.694756 0.550719 -0.159000 8.81586 10.33048 3.10132 0.141424 0.036665 0.238812 9.32193 10.31539 5.84421 -1.089576 -0.236187 -0.652771 6.18934 11.22469 2.61271 0.183972 -0.213142 0.277476 4.36499 11.87608 4.44172 0.380732 -0.024306 -0.356518 17.39232 11.93116 5.24612 -0.684053 -4.624697 7.610598 19.02192 10.09849 6.63776 0.678901 -4.281797 -1.407528 18.85370 14.42243 4.63049 0.440140 -0.694441 0.705305 20.35341 15.84800 6.37478 -0.148982 -0.896175 -0.621655 11.72092 9.11378 6.07641 1.724488 1.197254 -1.779356 10.78346 9.10492 8.84731 -1.052237 1.099303 0.908925 12.86357 10.98018 3.90671 0.211571 -5.347824 1.543433 17.36955 7.55979 6.51609 -0.794271 -0.838454 -0.853828 17.73972 7.68169 9.36487 1.374268 1.701233 1.487317 17.74863 5.21325 4.55966 0.085383 0.461681 0.095115 6.50979 9.91472 6.09900 -0.187672 0.007772 0.008691 7.12088 11.48071 5.55751 -0.185078 0.094716 -0.003650 8.09851 10.81833 2.63943 0.042465 0.044118 0.076920 8.26671 7.41309 5.49753 0.006042 0.056262 -0.135350 9.38409 7.50049 4.10672 -0.128219 0.099312 0.064794 7.62469 7.52140 3.82387 0.134202 0.049112 0.117553 3.72798 9.18676 2.98964 -0.221639 -0.067015 -0.177355 4.05808 8.72556 4.67646 -0.034395 -0.012508 -0.026240 5.18695 8.25504 3.39253 0.006462 0.033715 -0.025252 5.63036 11.65218 1.95677 -0.221967 0.213124 -0.324036 3.54122 11.58649 4.84033 -0.482836 -0.077515 0.208772 11.12703 11.02348 4.16901 1.465193 3.081123 -1.109332 11.25953 11.78313 6.62148 -0.251498 -0.998647 -0.822525 14.45653 9.25156 5.78878 0.167360 0.170073 0.233597 13.33527 7.92063 3.75747 -0.269180 2.017189 1.914227 10.60946 7.21140 7.24717 -1.178470 -1.509621 -0.322211 12.74290 7.74876 8.13181 0.871201 -0.264373 0.043634 9.83428 9.48688 8.79389 -0.029835 -0.461987 -0.355579 11.22017 9.72262 9.52729 0.687704 -0.245478 -0.114906 13.42698 11.52457 4.55050 0.226587 1.330626 1.034155 11.22459 12.23706 4.37419 -2.326412 -1.827062 0.086140 19.62780 13.06313 8.04515 -0.344719 0.109516 0.496812 20.95592 13.10409 7.08827 0.142231 -0.814197 -1.047871 17.70996 12.43119 4.60241 2.722360 4.159548 -5.061896 17.71898 12.29438 9.08257 -0.973730 -0.898158 -2.008279 17.51316 10.55932 8.79022 -0.350477 0.837164 -1.175990 16.29989 11.70557 7.72210 2.451784 -0.360082 1.818170 17.46322 16.50467 6.50290 0.466713 -0.425584 -0.030860 17.53037 15.65918 8.03689 0.194192 -0.173366 -0.146326 16.56280 15.03472 6.70810 0.618131 -0.356243 -0.050422 18.94704 15.11391 3.96682 0.108712 0.346822 0.094827 20.38406 16.30045 7.21647 0.064046 0.437795 0.637454 19.00979 8.31272 4.75106 0.259942 -0.054552 -1.033508 19.92053 7.91070 6.99463 0.591807 -0.487337 0.162224 15.47785 5.81467 5.63920 0.274728 0.319316 0.108026 16.46805 7.32707 3.97339 -0.046628 0.402004 -0.347704 15.56769 8.37352 8.41851 0.270831 -0.373807 -0.384038 16.07922 5.97336 8.24669 0.158788 0.024924 -0.155572 17.84306 8.70681 9.65323 -0.224347 -1.836191 -0.423886 18.59532 7.17563 9.63803 -0.540540 0.155689 -0.318846 18.49070 5.43499 3.88593 -0.249085 -0.058745 0.234207 18.02990 4.42346 5.14449 -0.110687 0.175601 -0.055032 ----------------------------------------------------------------------------------- total drift: -0.008804 0.000541 0.015648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -372.7507105366 eV energy without entropy= -372.7689023707 energy(sigma->0) = -372.75677448 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.516 0.014 2.204 2 0.670 1.495 0.017 2.181 3 0.672 1.509 0.017 2.199 4 0.669 1.446 0.014 2.129 5 0.661 1.396 0.013 2.069 6 0.668 1.459 0.017 2.144 7 0.674 0.965 0.328 1.966 8 0.675 0.975 0.325 1.975 9 0.665 0.934 0.309 1.908 10 0.680 0.813 0.142 1.634 11 0.689 1.028 0.258 1.975 12 0.662 0.907 0.311 1.881 13 0.665 0.893 0.279 1.837 14 0.680 0.947 0.242 1.869 15 0.679 0.949 0.207 1.836 16 0.679 0.980 0.243 1.902 17 1.243 2.949 0.010 4.202 18 1.256 2.963 0.008 4.227 19 1.241 2.957 0.010 4.209 20 1.246 2.946 0.011 4.203 21 1.249 2.948 0.012 4.209 22 1.240 2.965 0.005 4.210 23 1.237 2.954 0.009 4.200 24 1.247 2.940 0.011 4.198 25 0.983 2.140 0.006 3.130 26 0.965 2.242 0.014 3.221 27 1.053 1.941 0.012 3.006 28 0.975 2.167 0.006 3.148 29 0.961 2.218 0.012 3.191 30 0.964 2.213 0.014 3.191 31 0.159 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 0.159 0.002 0.000 0.161 36 0.160 0.002 0.000 0.163 37 0.163 0.002 0.000 0.165 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.157 0.006 0.000 0.163 41 0.158 0.006 0.000 0.165 42 0.121 0.001 0.000 0.123 43 0.142 0.001 0.000 0.142 44 0.150 0.001 0.000 0.151 45 0.121 0.000 0.000 0.121 46 0.164 0.001 0.000 0.165 47 0.156 0.001 0.000 0.157 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.165 0.004 0.000 0.169 51 0.105 0.000 0.000 0.106 52 0.162 0.002 0.000 0.165 53 0.156 0.002 0.000 0.159 54 0.189 0.010 0.001 0.199 55 0.146 0.001 0.000 0.147 56 0.154 0.002 0.000 0.156 57 0.137 0.001 0.000 0.139 58 0.158 0.002 0.000 0.161 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.155 0.006 0.000 0.162 62 0.160 0.006 0.000 0.166 63 0.158 0.001 0.000 0.159 64 0.157 0.001 0.000 0.158 65 0.149 0.001 0.000 0.149 66 0.154 0.001 0.000 0.155 67 0.148 0.001 0.000 0.149 68 0.151 0.001 0.000 0.151 69 0.148 0.003 0.000 0.152 70 0.157 0.004 0.000 0.161 71 0.159 0.004 0.000 0.163 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.09 54.87 2.88 90.84 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 681.308 User time (sec): 610.995 System time (sec): 70.312 Elapsed time (sec): 681.490 Maximum memory used (kb): 1291268. Average memory used (kb): N/A Minor page faults: 369501 Major page faults: 0 Voluntary context switches: 12065