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 09:59:03 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 1.82 7 1.87 2 0.281 0.394 0.300- 34 1.10 35 1.10 36 1.10 7 1.88 3 0.150 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.661 0.646 0.466- 52 1.09 53 1.12 12 1.91 13 1.94 5 0.578 0.578 0.545- 56 1.12 55 1.16 57 1.19 12 1.95 6 0.585 0.774 0.463- 59 1.11 60 1.11 58 1.12 13 1.97 7 0.279 0.487 0.305- 17 1.65 18 1.67 1 1.87 2 1.88 8 0.181 0.533 0.266- 20 1.67 19 1.68 1 1.82 3 1.87 9 0.364 0.530 0.379- 43 1.56 42 1.59 18 1.61 25 1.73 10 0.440 0.464 0.331- 44 1.55 25 1.83 27 1.98 11 0.384 0.414 0.504- 46 1.45 47 1.47 26 1.71 25 1.73 12 0.617 0.579 0.441- 22 1.59 21 1.76 4 1.91 5 1.95 13 0.639 0.730 0.419- 23 1.69 24 1.71 4 1.94 6 1.97 14 0.627 0.422 0.413- 63 1.47 64 1.47 22 1.70 28 1.74 15 0.558 0.325 0.344- 66 1.47 65 1.51 30 1.75 28 1.81 16 0.555 0.367 0.541- 68 1.50 67 1.52 29 1.70 28 1.77 17 0.294 0.517 0.206- 33 0.98 7 1.65 18 0.311 0.515 0.388- 9 1.61 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 0.581 0.596 0.350- 54 0.90 12 1.76 22 0.633 0.504 0.443- 12 1.59 14 1.70 23 0.628 0.721 0.309- 61 0.97 13 1.69 24 0.679 0.791 0.426- 62 0.97 13 1.71 25 0.392 0.457 0.405- 11 1.73 9 1.73 10 1.83 26 0.359 0.455 0.590- 49 1.01 48 1.02 11 1.71 27 0.429 0.549 0.267- 50 1.05 10 1.98 28 0.579 0.377 0.434- 14 1.74 16 1.77 15 1.81 29 0.592 0.385 0.625- 70 1.01 69 1.05 16 1.70 30 0.592 0.261 0.304- 72 1.02 71 1.02 15 1.75 31 0.217 0.496 0.406- 1 1.10 32 0.237 0.574 0.370- 1 1.10 33 0.270 0.541 0.176- 17 0.98 34 0.275 0.371 0.366- 2 1.10 35 0.312 0.375 0.273- 2 1.10 36 0.254 0.376 0.255- 2 1.10 37 0.124 0.459 0.199- 3 1.10 38 0.135 0.436 0.311- 3 1.10 39 0.173 0.413 0.226- 3 1.10 40 0.187 0.583 0.130- 19 0.96 41 0.118 0.579 0.322- 20 0.96 42 0.373 0.552 0.278- 9 1.59 43 0.375 0.590 0.441- 9 1.56 44 0.482 0.460 0.390- 10 1.55 45 0.446 0.400 0.253- 46 0.353 0.361 0.481- 11 1.45 47 0.425 0.387 0.542- 11 1.47 48 0.328 0.474 0.586- 26 1.02 49 0.374 0.486 0.635- 26 1.01 50 0.453 0.576 0.303- 27 1.05 51 0.379 0.611 0.303- 52 0.652 0.652 0.536- 4 1.09 53 0.698 0.653 0.472- 4 1.12 54 0.591 0.622 0.305- 21 0.90 55 0.588 0.613 0.603- 5 1.16 56 0.580 0.527 0.576- 5 1.12 57 0.542 0.588 0.511- 5 1.19 58 0.582 0.826 0.434- 6 1.12 59 0.585 0.783 0.536- 6 1.11 60 0.552 0.752 0.448- 6 1.11 61 0.632 0.756 0.265- 23 0.97 62 0.680 0.815 0.482- 24 0.97 63 0.634 0.416 0.316- 14 1.47 64 0.664 0.396 0.467- 14 1.47 65 0.516 0.291 0.376- 15 1.51 66 0.549 0.366 0.265- 15 1.47 67 0.519 0.419 0.561- 16 1.52 68 0.536 0.299 0.550- 16 1.50 69 0.595 0.435 0.643- 29 1.05 70 0.620 0.359 0.643- 29 1.01 71 0.617 0.272 0.260- 30 1.02 72 0.601 0.221 0.344- 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) 0.225994490 0.524722140 0.346515410 0.280509020 0.393655870 0.299883990 0.150396340 0.453076970 0.248540870 0.660725310 0.646164090 0.465892970 0.577904980 0.578209370 0.544904650 0.585043430 0.774409530 0.463327330 0.279150270 0.487461460 0.305162180 0.180894780 0.533349020 0.266345220 0.363765200 0.529690050 0.378646750 0.440093850 0.463813970 0.330702720 0.383779850 0.414029110 0.503853050 0.616669760 0.579499850 0.440785000 0.639272430 0.730322930 0.418830460 0.627365020 0.422462410 0.413017340 0.557927750 0.325062210 0.344177490 0.555220170 0.367476270 0.541376550 0.293750030 0.516915380 0.206304470 0.311136680 0.515440010 0.387890600 0.206109500 0.561136370 0.173711340 0.145411510 0.593760750 0.295555330 0.580867240 0.595956290 0.350162380 0.632919440 0.504034600 0.442693940 0.628349030 0.720855590 0.309171020 0.679129220 0.791115370 0.425636450 0.392268350 0.457162750 0.405401850 0.358963760 0.455312230 0.590416710 0.429158330 0.549008100 0.267361260 0.578916720 0.376920210 0.433836120 0.591707420 0.384622460 0.625228230 0.591949080 0.260655420 0.304475810 0.216775320 0.495799930 0.406146040 0.237057460 0.574258920 0.370262470 0.269669620 0.540921820 0.175705000 0.275294070 0.370754240 0.365912770 0.312497790 0.375063250 0.273286690 0.253905810 0.376312940 0.254553140 0.123980150 0.459421190 0.198879060 0.134977710 0.436272090 0.311303880 0.172621790 0.412816320 0.225707120 0.187409590 0.582608550 0.129965690 0.117808410 0.579492940 0.322084280 0.372857690 0.552100380 0.278461250 0.374881100 0.589971480 0.441012670 0.482296840 0.460389030 0.389595400 0.445791330 0.399782790 0.253414490 0.353203560 0.360502790 0.481252200 0.424934140 0.386942100 0.542441620 0.327649810 0.474414880 0.585637770 0.373676430 0.486342050 0.634805100 0.453077150 0.576192250 0.302964160 0.378786620 0.611025660 0.303314190 0.652396580 0.652266460 0.536472360 0.697632880 0.653344850 0.471782350 0.591201630 0.621555210 0.304969670 0.588031670 0.613325770 0.602983700 0.580126030 0.527122470 0.575536460 0.542447550 0.588028260 0.511048700 0.582177170 0.825749380 0.433990500 0.584567640 0.783029390 0.536447980 0.551948150 0.751959620 0.447756520 0.631927130 0.755637430 0.264987920 0.679560210 0.814578720 0.482069650 0.634012080 0.415760160 0.316354580 0.664321270 0.396117420 0.467147580 0.516057380 0.290634110 0.376377280 0.549203980 0.366444120 0.265004240 0.519011700 0.418652640 0.560920390 0.536131670 0.298613780 0.550167670 0.594917260 0.434842200 0.643400990 0.619524330 0.358986770 0.642637360 0.616649180 0.271661220 0.259688050 0.601331040 0.221306800 0.343551580 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) 0.22599449 0.52472214 0.34651541 0.28050902 0.39365587 0.29988399 0.15039634 0.45307697 0.24854087 0.66072531 0.64616409 0.46589297 0.57790498 0.57820937 0.54490465 0.58504343 0.77440953 0.46332733 0.27915027 0.48746146 0.30516218 0.18089478 0.53334902 0.26634522 0.36376520 0.52969005 0.37864675 0.44009385 0.46381397 0.33070272 0.38377985 0.41402911 0.50385305 0.61666976 0.57949985 0.44078500 0.63927243 0.73032293 0.41883046 0.62736502 0.42246241 0.41301734 0.55792775 0.32506221 0.34417749 0.55522017 0.36747627 0.54137655 0.29375003 0.51691538 0.20630447 0.31113668 0.51544001 0.38789060 0.20610950 0.56113637 0.17371134 0.14541151 0.59376075 0.29555533 0.58086724 0.59595629 0.35016238 0.63291944 0.50403460 0.44269394 0.62834903 0.72085559 0.30917102 0.67912922 0.79111537 0.42563645 0.39226835 0.45716275 0.40540185 0.35896376 0.45531223 0.59041671 0.42915833 0.54900810 0.26736126 0.57891672 0.37692021 0.43383612 0.59170742 0.38462246 0.62522823 0.59194908 0.26065542 0.30447581 0.21677532 0.49579993 0.40614604 0.23705746 0.57425892 0.37026247 0.26966962 0.54092182 0.17570500 0.27529407 0.37075424 0.36591277 0.31249779 0.37506325 0.27328669 0.25390581 0.37631294 0.25455314 0.12398015 0.45942119 0.19887906 0.13497771 0.43627209 0.31130388 0.17262179 0.41281632 0.22570712 0.18740959 0.58260855 0.12996569 0.11780841 0.57949294 0.32208428 0.37285769 0.55210038 0.27846125 0.37488110 0.58997148 0.44101267 0.48229684 0.46038903 0.38959540 0.44579133 0.39978279 0.25341449 0.35320356 0.36050279 0.48125220 0.42493414 0.38694210 0.54244162 0.32764981 0.47441488 0.58563777 0.37367643 0.48634205 0.63480510 0.45307715 0.57619225 0.30296416 0.37878662 0.61102566 0.30331419 0.65239658 0.65226646 0.53647236 0.69763288 0.65334485 0.47178235 0.59120163 0.62155521 0.30496967 0.58803167 0.61332577 0.60298370 0.58012603 0.52712247 0.57553646 0.54244755 0.58802826 0.51104870 0.58217717 0.82574938 0.43399050 0.58456764 0.78302939 0.53644798 0.55194815 0.75195962 0.44775652 0.63192713 0.75563743 0.26498792 0.67956021 0.81457872 0.48206965 0.63401208 0.41576016 0.31635458 0.66432127 0.39611742 0.46714758 0.51605738 0.29063411 0.37637728 0.54920398 0.36644412 0.26500424 0.51901170 0.41865264 0.56092039 0.53613167 0.29861378 0.55016767 0.59491726 0.43484220 0.64340099 0.61952433 0.35898677 0.64263736 0.61664918 0.27166122 0.25968805 0.60133104 0.22130680 0.34355158 position of ions in cartesian coordinates (Angst): 6.77983470 10.49444280 5.19773115 8.41527060 7.87311740 4.49825985 4.51189020 9.06153940 3.72811305 19.82175930 12.92328180 6.98839455 17.33714940 11.56418740 8.17356975 17.55130290 15.48819060 6.94990995 8.37450810 9.74922920 4.57743270 5.42684340 10.66698040 3.99517830 10.91295600 10.59380100 5.67970125 13.20281550 9.27627940 4.96054080 11.51339550 8.28058220 7.55779575 18.50009280 11.58999700 6.61177500 19.17817290 14.60645860 6.28245690 18.82095060 8.44924820 6.19526010 16.73783250 6.50124420 5.16266235 16.65660510 7.34952540 8.12064825 8.81250090 10.33830760 3.09456705 9.33410040 10.30880020 5.81835900 6.18328500 11.22272740 2.60567010 4.36234530 11.87521500 4.43332995 17.42601720 11.91912580 5.25243570 18.98758320 10.08069200 6.64040910 18.85047090 14.41711180 4.63756530 20.37387660 15.82230740 6.38454675 11.76805050 9.14325500 6.08102775 10.76891280 9.10624460 8.85625065 12.87474990 10.98016200 4.01041890 17.36750160 7.53840420 6.50754180 17.75122260 7.69244920 9.37842345 17.75847240 5.21310840 4.56713715 6.50325960 9.91599860 6.09219060 7.11172380 11.48517840 5.55393705 8.09008860 10.81843640 2.63557500 8.25882210 7.41508480 5.48869155 9.37493370 7.50126500 4.09930035 7.61717430 7.52625880 3.81829710 3.71940450 9.18842380 2.98318590 4.04933130 8.72544180 4.66955820 5.17865370 8.25632640 3.38560680 5.62228770 11.65217100 1.94948535 3.53425230 11.58985880 4.83126420 11.18573070 11.04200760 4.17691875 11.24643300 11.79942960 6.61519005 14.46890520 9.20778060 5.84393100 13.37373990 7.99565580 3.80121735 10.59610680 7.21005580 7.21878300 12.74802420 7.73884200 8.13662430 9.82949430 9.48829760 8.78456655 11.21029290 9.72684100 9.52207650 13.59231450 11.52384500 4.54446240 11.36359860 12.22051320 4.54971285 19.57189740 13.04532920 8.04708540 20.92898640 13.06689700 7.07673525 17.73604890 12.43110420 4.57454505 17.64095010 12.26651540 9.04475550 17.40378090 10.54244940 8.63304690 16.27342650 11.76056520 7.66573050 17.46531510 16.51498760 6.50985750 17.53702920 15.66058780 8.04671970 16.55844450 15.03919240 6.71634780 18.95781390 15.11274860 3.97481880 20.38680630 16.29157440 7.23104475 19.02036240 8.31520320 4.74531870 19.92963810 7.92234840 7.00721370 15.48172140 5.81268220 5.64565920 16.47611940 7.32888240 3.97506360 15.57035100 8.37305280 8.41380585 16.08395010 5.97227560 8.25251505 17.84751780 8.69684400 9.65101485 18.58572990 7.17973540 9.63956040 18.49947540 5.43322440 3.89532075 18.03993120 4.42613600 5.15327370 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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 2383 Maximum index for augmentation-charges 1428 (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) : 0.1432096E+04 (-0.4405059E+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 = 14958.32297643 -Hartree energ DENC = -20506.07490486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.35242899 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06688364 eigenvalues EBANDS = -1088.28711900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1432.09645011 eV energy without entropy = 1432.16333375 energy(sigma->0) = 1432.11874466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1201899E+04 (-0.1128742E+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 = 14958.32297643 -Hartree energ DENC = -20506.07490486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.35242899 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04452528 eigenvalues EBANDS = -2290.29747534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.19750269 eV energy without entropy = 230.15297741 energy(sigma->0) = 230.18266093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5843756E+03 (-0.5789602E+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 = 14958.32297643 -Hartree energ DENC = -20506.07490486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.35242899 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2874.64011151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.17806295 eV energy without entropy = -354.18965876 energy(sigma->0) = -354.18192822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6859366E+02 (-0.6821147E+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 = 14958.32297643 -Hartree energ DENC = -20506.07490486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.35242899 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2943.23377562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.77172706 eV energy without entropy = -422.78332287 energy(sigma->0) = -422.77559233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1595629E+01 (-0.1591588E+01) number of electron 183.9999911 magnetization augmentation part 8.2295725 magnetization Broyden mixing: rms(total) = 0.41901E+01 rms(broyden)= 0.41876E+01 rms(prec ) = 0.43533E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -20506.07490486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.35242899 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2944.82940440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.36735584 eV energy without entropy = -424.37895165 energy(sigma->0) = -424.37122111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4491048E+02 (-0.1555688E+02) number of electron 183.9999928 magnetization augmentation part 6.1324472 magnetization Broyden mixing: rms(total) = 0.21642E+01 rms(broyden)= 0.21628E+01 rms(prec ) = 0.22103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0175 1.0175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -20928.65697896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.32116787 PAW double counting = 9876.19908959 -9730.48525560 entropy T*S EENTRO = 0.02643075 eigenvalues EBANDS = -2497.42600664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.45687096 eV energy without entropy = -379.48330172 energy(sigma->0) = -379.46568121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1803778E+01 (-0.4123487E+01) number of electron 183.9999931 magnetization augmentation part 6.0800376 magnetization Broyden mixing: rms(total) = 0.11962E+01 rms(broyden)= 0.11953E+01 rms(prec ) = 0.12364E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 0.8313 1.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21027.29532130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.19537098 PAW double counting = 13828.09979610 -13682.72996990 entropy T*S EENTRO = 0.02184588 eigenvalues EBANDS = -2402.50949724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65309345 eV energy without entropy = -377.67493934 energy(sigma->0) = -377.66037542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.2611350E+01 (-0.4249371E+00) number of electron 183.9999931 magnetization augmentation part 6.0205566 magnetization Broyden mixing: rms(total) = 0.61238E+00 rms(broyden)= 0.61230E+00 rms(prec ) = 0.63208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 1.9507 1.1871 0.7412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21105.29572619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.37619665 PAW double counting = 15929.39693311 -15784.31977982 entropy T*S EENTRO = 0.02675956 eigenvalues EBANDS = -2325.79080920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.04174387 eV energy without entropy = -375.06850343 energy(sigma->0) = -375.05066372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2243350E+00 (-0.6539226E+00) number of electron 183.9999930 magnetization augmentation part 5.9214085 magnetization Broyden mixing: rms(total) = 0.90630E+00 rms(broyden)= 0.90461E+00 rms(prec ) = 0.96490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0450 1.8919 1.2330 0.5276 0.5276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21184.73741568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33174771 PAW double counting = 17743.28480974 -17598.36591727 entropy T*S EENTRO = 0.02495919 eigenvalues EBANDS = -2249.92027457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.81740886 eV energy without entropy = -374.84236806 energy(sigma->0) = -374.82572860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4677356E+00 (-0.1097374E+01) number of electron 183.9999931 magnetization augmentation part 6.0753861 magnetization Broyden mixing: rms(total) = 0.21528E+00 rms(broyden)= 0.20987E+00 rms(prec ) = 0.23109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0807 2.2226 1.0911 1.0911 0.5892 0.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21185.85452963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31109347 PAW double counting = 17677.75296409 -17532.81554315 entropy T*S EENTRO = 0.01198558 eigenvalues EBANDS = -2248.32032569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.34967331 eV energy without entropy = -374.36165889 energy(sigma->0) = -374.35366850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9456840E-01 (-0.2986150E-01) number of electron 183.9999931 magnetization augmentation part 6.0448935 magnetization Broyden mixing: rms(total) = 0.14545E+00 rms(broyden)= 0.14521E+00 rms(prec ) = 0.16211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0937 2.1819 1.4767 0.9721 0.9721 0.4797 0.4797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21220.53140013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.59771035 PAW double counting = 18009.91802136 -17865.03669816 entropy T*S EENTRO = 0.01483096 eigenvalues EBANDS = -2214.78225132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.25510492 eV energy without entropy = -374.26993588 energy(sigma->0) = -374.26004857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4834885E-01 (-0.3244360E-02) number of electron 183.9999931 magnetization augmentation part 6.0358834 magnetization Broyden mixing: rms(total) = 0.12444E+00 rms(broyden)= 0.12443E+00 rms(prec ) = 0.13899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2007 2.2413 2.2413 1.0419 1.0419 0.8398 0.4994 0.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21236.84531572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.92725239 PAW double counting = 17980.07308988 -17835.14849997 entropy T*S EENTRO = 0.02220415 eigenvalues EBANDS = -2198.80016881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.20675607 eV energy without entropy = -374.22896021 energy(sigma->0) = -374.21415745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5140505E-01 (-0.6741205E-02) number of electron 183.9999931 magnetization augmentation part 6.0337722 magnetization Broyden mixing: rms(total) = 0.81150E-01 rms(broyden)= 0.81119E-01 rms(prec ) = 0.91588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 2.5403 2.5403 0.9532 0.9532 0.9658 0.9658 0.4744 0.4744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21258.96677752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.27636218 PAW double counting = 17920.26316450 -17775.27591345 entropy T*S EENTRO = 0.04896747 eigenvalues EBANDS = -2177.06583621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.15535102 eV energy without entropy = -374.20431848 energy(sigma->0) = -374.17167351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3401842E-02 (-0.1656370E-02) number of electron 183.9999931 magnetization augmentation part 6.0357138 magnetization Broyden mixing: rms(total) = 0.90507E-01 rms(broyden)= 0.90503E-01 rms(prec ) = 0.99327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 2.6213 2.6213 1.1548 1.1548 1.0464 1.0464 0.4847 0.4847 0.7791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21273.25063436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.47882572 PAW double counting = 17883.04661949 -17738.03280113 entropy T*S EENTRO = 0.04789542 eigenvalues EBANDS = -2163.00653634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.15194918 eV energy without entropy = -374.19984459 energy(sigma->0) = -374.16791431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.3436581E-02 (-0.8274685E-02) number of electron 183.9999931 magnetization augmentation part 6.0169128 magnetization Broyden mixing: rms(total) = 0.32540E-01 rms(broyden)= 0.31908E-01 rms(prec ) = 0.37034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2494 2.7715 2.7715 1.4546 1.2163 1.0156 1.0156 0.8255 0.4841 0.4841 0.4554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21283.82150468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.61253774 PAW double counting = 17882.04132199 -17737.02369728 entropy T*S EENTRO = 0.02766868 eigenvalues EBANDS = -2152.54952107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.14851259 eV energy without entropy = -374.17618127 energy(sigma->0) = -374.15773549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8968757E-02 (-0.9255524E-03) number of electron 183.9999931 magnetization augmentation part 6.0189565 magnetization Broyden mixing: rms(total) = 0.97987E-02 rms(broyden)= 0.97930E-02 rms(prec ) = 0.14896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 3.8903 2.5306 2.1555 1.1073 0.9234 0.9234 0.9821 0.9821 0.4807 0.4807 0.6128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21293.66399762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.69997610 PAW double counting = 17870.66538227 -17725.63602801 entropy T*S EENTRO = 0.02596963 eigenvalues EBANDS = -2142.81346574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.15748135 eV energy without entropy = -374.18345098 energy(sigma->0) = -374.16613790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9695797E-02 (-0.4388072E-03) number of electron 183.9999931 magnetization augmentation part 6.0169340 magnetization Broyden mixing: rms(total) = 0.20844E-01 rms(broyden)= 0.20814E-01 rms(prec ) = 0.23007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 4.5323 2.4152 2.4152 1.0901 1.0901 1.0600 1.0600 0.8882 0.8882 0.4814 0.4814 0.5869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21302.70135227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.76878662 PAW double counting = 17870.30755558 -17725.27175258 entropy T*S EENTRO = 0.01941240 eigenvalues EBANDS = -2133.85450892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.16717715 eV energy without entropy = -374.18658955 energy(sigma->0) = -374.17364795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8026185E-02 (-0.2199895E-03) number of electron 183.9999931 magnetization augmentation part 6.0186613 magnetization Broyden mixing: rms(total) = 0.16694E-01 rms(broyden)= 0.16692E-01 rms(prec ) = 0.18254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 4.8569 2.6956 2.4069 1.1130 1.0982 1.0982 1.0310 1.0310 0.9002 0.9002 0.4810 0.4810 0.5806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21306.78394140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.78327208 PAW double counting = 17874.68783847 -17729.65018793 entropy T*S EENTRO = 0.02034140 eigenvalues EBANDS = -2129.79720798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.17520333 eV energy without entropy = -374.19554474 energy(sigma->0) = -374.18198380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6847921E-02 (-0.2263840E-03) number of electron 183.9999931 magnetization augmentation part 6.0209613 magnetization Broyden mixing: rms(total) = 0.87481E-02 rms(broyden)= 0.86596E-02 rms(prec ) = 0.95295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 5.8427 2.7425 2.3761 1.9876 1.1466 1.1466 1.0207 1.0207 0.9669 0.8566 0.8566 0.4810 0.4810 0.5965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21308.77429252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77785059 PAW double counting = 17879.27552043 -17734.23928647 entropy T*S EENTRO = 0.02590978 eigenvalues EBANDS = -2127.81243509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.18205126 eV energy without entropy = -374.20796103 energy(sigma->0) = -374.19068785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5319364E-02 (-0.4449523E-04) number of electron 183.9999931 magnetization augmentation part 6.0203301 magnetization Broyden mixing: rms(total) = 0.48508E-02 rms(broyden)= 0.48496E-02 rms(prec ) = 0.53766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5807 6.2418 3.2243 2.2946 2.2946 1.0497 1.0497 1.2207 1.0624 1.0624 0.8979 0.8979 0.8620 0.4810 0.4810 0.5899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21310.63296348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.78008375 PAW double counting = 17881.43961901 -17736.40245293 entropy T*S EENTRO = 0.02608420 eigenvalues EBANDS = -2125.96242319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.18737062 eV energy without entropy = -374.21345482 energy(sigma->0) = -374.19606535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3948825E-02 (-0.2821972E-04) number of electron 183.9999931 magnetization augmentation part 6.0202949 magnetization Broyden mixing: rms(total) = 0.44112E-02 rms(broyden)= 0.44105E-02 rms(prec ) = 0.47949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6135 6.6495 3.3467 2.1310 2.1310 2.1201 1.0489 1.0489 1.1089 1.1089 0.8525 0.8525 0.9318 0.9318 0.4810 0.4810 0.5921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21311.42332638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77621376 PAW double counting = 17882.43004558 -17737.39372434 entropy T*S EENTRO = 0.02681804 eigenvalues EBANDS = -2125.17202813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19131944 eV energy without entropy = -374.21813749 energy(sigma->0) = -374.20025879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1881388E-02 (-0.1983963E-04) number of electron 183.9999931 magnetization augmentation part 6.0196376 magnetization Broyden mixing: rms(total) = 0.15481E-02 rms(broyden)= 0.15240E-02 rms(prec ) = 0.17620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6296 6.9358 3.4915 2.3344 2.3344 2.1826 1.0181 1.0181 1.1186 1.1186 0.9616 0.9616 0.9008 0.9008 0.8725 0.4810 0.4810 0.5920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21311.87097821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77620776 PAW double counting = 17881.26719518 -17736.23107103 entropy T*S EENTRO = 0.02588281 eigenvalues EBANDS = -2124.72511936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19320083 eV energy without entropy = -374.21908364 energy(sigma->0) = -374.20182843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1043914E-02 (-0.3401736E-05) number of electron 183.9999931 magnetization augmentation part 6.0196232 magnetization Broyden mixing: rms(total) = 0.12243E-02 rms(broyden)= 0.12222E-02 rms(prec ) = 0.13948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6818 7.7459 4.0495 2.3022 2.3022 2.1266 1.1173 1.1173 1.1658 1.1658 1.0309 1.0309 0.8798 0.8798 0.9903 0.4810 0.4810 0.8152 0.5918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21312.05507927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77515013 PAW double counting = 17881.22140719 -17736.18511586 entropy T*S EENTRO = 0.02584570 eigenvalues EBANDS = -2124.54113465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19424475 eV energy without entropy = -374.22009045 energy(sigma->0) = -374.20285998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6470069E-03 (-0.3237223E-05) number of electron 183.9999931 magnetization augmentation part 6.0196754 magnetization Broyden mixing: rms(total) = 0.80058E-03 rms(broyden)= 0.79979E-03 rms(prec ) = 0.91333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7088 8.0297 4.2380 2.5047 2.5047 1.9474 1.6348 1.0957 1.0957 1.1542 1.1542 1.0183 1.0183 0.8655 0.8655 0.4810 0.4810 0.9329 0.8536 0.5920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21312.19205668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77389917 PAW double counting = 17881.56729512 -17736.53102315 entropy T*S EENTRO = 0.02603462 eigenvalues EBANDS = -2124.40372285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19489175 eV energy without entropy = -374.22092637 energy(sigma->0) = -374.20356996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4415653E-03 (-0.1318535E-05) number of electron 183.9999931 magnetization augmentation part 6.0196793 magnetization Broyden mixing: rms(total) = 0.53590E-03 rms(broyden)= 0.53578E-03 rms(prec ) = 0.62007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7299 8.1435 4.6195 2.5969 2.5969 1.9227 1.9227 1.1394 1.1394 0.4810 0.4810 1.0218 1.0218 1.1492 1.1492 0.8653 0.8653 1.0143 1.0143 0.8623 0.5919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21312.22546648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77282477 PAW double counting = 17881.13436562 -17736.09797424 entropy T*S EENTRO = 0.02596185 eigenvalues EBANDS = -2124.36972686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19533332 eV energy without entropy = -374.22129517 energy(sigma->0) = -374.20398727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2696765E-03 (-0.1724355E-05) number of electron 183.9999931 magnetization augmentation part 6.0197481 magnetization Broyden mixing: rms(total) = 0.57981E-03 rms(broyden)= 0.57869E-03 rms(prec ) = 0.62395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7357 8.0817 4.8838 2.7003 2.7003 2.1449 2.1449 1.0591 1.0591 1.2514 1.2514 1.0238 1.0238 1.0662 1.0662 0.4810 0.4810 0.8681 0.8681 0.5919 0.8510 0.8510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21312.24320493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77229077 PAW double counting = 17881.20480495 -17736.16837708 entropy T*S EENTRO = 0.02604507 eigenvalues EBANDS = -2124.35184380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19560300 eV energy without entropy = -374.22164807 energy(sigma->0) = -374.20428469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1143864E-03 (-0.4227965E-06) number of electron 183.9999931 magnetization augmentation part 6.0196927 magnetization Broyden mixing: rms(total) = 0.23595E-03 rms(broyden)= 0.23541E-03 rms(prec ) = 0.27177E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7708 8.3334 5.4520 3.1359 2.6453 2.1157 2.1157 1.5480 1.1342 1.1342 0.4810 0.4810 1.0489 1.0489 1.0956 1.0956 0.5919 0.8704 0.8704 1.0305 0.9369 0.9369 0.8549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21312.24585155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77215790 PAW double counting = 17881.42878251 -17736.39230498 entropy T*S EENTRO = 0.02595281 eigenvalues EBANDS = -2124.34913608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19571738 eV energy without entropy = -374.22167019 energy(sigma->0) = -374.20436832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7064480E-04 (-0.6186815E-06) number of electron 183.9999931 magnetization augmentation part 6.0196612 magnetization Broyden mixing: rms(total) = 0.29050E-03 rms(broyden)= 0.29026E-03 rms(prec ) = 0.30953E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7692 8.4408 5.6946 3.3806 2.5278 2.1641 1.9979 1.9979 1.0812 1.0812 1.0817 1.0817 0.4810 0.4810 1.0944 1.0944 0.9957 0.9957 0.8658 0.8658 0.5919 1.0254 0.8355 0.8355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21312.26041075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77224477 PAW double counting = 17881.50857219 -17736.47210924 entropy T*S EENTRO = 0.02593569 eigenvalues EBANDS = -2124.33470271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19578803 eV energy without entropy = -374.22172372 energy(sigma->0) = -374.20443326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2532559E-04 (-0.1252538E-06) number of electron 183.9999931 magnetization augmentation part 6.0196748 magnetization Broyden mixing: rms(total) = 0.15205E-03 rms(broyden)= 0.15197E-03 rms(prec ) = 0.16666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8187 8.6407 6.1917 3.8277 2.4878 2.3031 2.3031 2.0573 1.1239 1.1239 1.3020 0.4810 0.4810 1.1172 1.1172 1.0650 1.0650 0.5919 0.8713 0.8713 0.9513 0.9513 0.9921 0.8984 0.8340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21312.26981140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77224382 PAW double counting = 17881.40755660 -17736.37109628 entropy T*S EENTRO = 0.02594429 eigenvalues EBANDS = -2124.32533240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19581335 eV energy without entropy = -374.22175764 energy(sigma->0) = -374.20446145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2824352E-04 (-0.2407544E-06) number of electron 183.9999931 magnetization augmentation part 6.0196974 magnetization Broyden mixing: rms(total) = 0.17525E-03 rms(broyden)= 0.17507E-03 rms(prec ) = 0.18369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7857 8.6690 6.3922 3.8973 2.6542 2.2217 2.2217 1.6890 1.6890 1.0844 1.0844 1.1137 1.1137 1.0424 1.0424 0.4810 0.4810 1.0523 0.9367 0.9367 0.8541 0.8541 0.5919 0.9201 0.8097 0.8097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21312.27627117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77212611 PAW double counting = 17881.29553392 -17736.25905819 entropy T*S EENTRO = 0.02594874 eigenvalues EBANDS = -2124.31880303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19584160 eV energy without entropy = -374.22179034 energy(sigma->0) = -374.20449118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4883092E-05 (-0.4234728E-07) number of electron 183.9999931 magnetization augmentation part 6.0196974 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14958.32297643 -Hartree energ DENC = -21312.27616955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.77211777 PAW double counting = 17881.33194334 -17736.29547527 entropy T*S EENTRO = 0.02597134 eigenvalues EBANDS = -2124.31891612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19584648 eV energy without entropy = -374.22181782 energy(sigma->0) = -374.20450359 -------------------------------------------------------------------------------------------------------- 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 -57.6688 2 -57.7534 3 -58.0918 4 -58.0412 5 -57.5727 6 -57.6784 7 -93.4881 8 -93.5646 9 -94.0924 10 -93.2146 11 -92.8602 12 -93.5207 13 -93.7021 14 -93.3455 15 -93.0125 16 -92.9354 17 -79.9136 18 -80.4951 19 -80.6163 20 -80.3050 21 -79.5743 22 -79.9478 23 -79.9780 24 -79.9821 25 -72.3041 26 -72.4215 27 -71.1247 28 -72.1327 29 -72.4250 30 -72.3369 31 -41.9393 32 -41.7885 33 -43.8825 34 -41.4566 35 -41.4085 36 -41.5466 37 -41.9360 38 -41.9486 39 -41.8923 40 -44.9962 41 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----------------------------------------------------------------------------------- 6.77983 10.49444 5.19773 0.317678 -0.132680 0.076491 8.41527 7.87312 4.49826 0.034845 0.150800 0.028943 4.51189 9.06154 3.72811 0.006753 0.017770 0.034515 19.82176 12.92328 6.98839 -0.695993 1.487135 -0.137353 17.33715 11.56419 8.17357 -0.733121 0.856048 -0.532258 17.55130 15.48819 6.94991 0.005006 0.016135 0.244270 8.37451 9.74923 4.57743 -0.853671 -0.487357 -0.003809 5.42684 10.66698 3.99518 -0.399064 0.207196 -0.075244 10.91296 10.59380 5.67970 2.253423 2.214228 2.465494 13.20282 9.27628 4.96054 0.533862 0.467498 -2.318648 11.51340 8.28058 7.55780 -0.141139 -0.208620 0.323052 18.50009 11.59000 6.61177 -2.033899 1.517341 0.205262 19.17817 14.60646 6.28246 -0.683010 1.382096 -0.648335 18.82095 8.44925 6.19526 0.118482 0.715290 0.690594 16.73783 6.50124 5.16266 0.245981 -0.266649 0.445386 16.65661 7.34953 8.12065 -0.450941 0.446131 -0.282981 8.81250 10.33831 3.09457 0.134638 -0.019327 0.271605 9.33410 10.30880 5.81836 -0.263086 -0.156093 -0.572223 6.18328 11.22273 2.60567 0.111430 -0.161404 0.193918 4.36235 11.87522 4.43333 0.221542 0.008296 -0.271317 17.42602 11.91913 5.25244 0.064188 -2.892550 5.021262 18.98758 10.08069 6.64041 0.499962 -2.680026 -1.069665 18.85047 14.41711 4.63757 0.409653 -0.592187 0.479376 20.37388 15.82231 6.38455 -0.408799 -0.889997 -0.106136 11.76805 9.14326 6.08103 1.171595 0.733951 -1.628476 10.76891 9.10624 8.85625 -0.630916 0.705027 0.372739 12.87475 10.98016 4.01042 1.005261 -4.679990 1.525716 17.36750 7.53840 6.50754 -0.517086 -0.392019 -0.296839 17.75122 7.69245 9.37842 0.453684 1.226817 0.755101 17.75847 5.21311 4.56714 0.074572 0.331040 0.080275 6.50326 9.91600 6.09219 -0.174943 0.002102 0.009946 7.11172 11.48518 5.55394 -0.165446 0.028129 -0.030728 8.09009 10.81844 2.63558 0.006599 0.070804 0.019832 8.25882 7.41508 5.48869 0.000702 0.030042 -0.079356 9.37493 7.50126 4.09930 -0.090084 0.077856 0.042951 7.61717 7.52626 3.81830 0.086984 -0.008151 0.067078 3.71940 9.18842 2.98319 -0.161937 -0.068710 -0.125974 4.04933 8.72544 4.66956 -0.030295 -0.012476 -0.012034 5.17865 8.25633 3.38561 0.010808 0.032156 -0.020957 5.62229 11.65217 1.94949 -0.154792 0.161934 -0.248988 3.53425 11.58986 4.83126 -0.377562 -0.043682 0.158986 11.18573 11.04201 4.17692 1.394033 3.088177 -0.608274 11.24643 11.79943 6.61519 -0.142155 -0.886345 -0.499971 14.46891 9.20778 5.84393 -0.586849 0.075910 -0.414468 13.37374 7.99566 3.80122 -0.511388 1.585672 1.703845 10.59611 7.21006 7.21878 -0.502518 -0.663482 -0.106978 12.74802 7.73884 8.13662 0.526568 -0.052559 -0.116172 9.82949 9.48830 8.78457 -0.335077 -0.312930 -0.338322 11.21029 9.72684 9.52208 0.749492 -0.050717 0.076367 13.59231 11.52384 4.54446 -0.437418 0.243022 0.414897 11.36360 12.22051 4.54971 -2.620725 -1.954074 -0.323305 19.57190 13.04533 8.04709 -0.260250 0.031761 0.512198 20.92899 13.06690 7.07674 -0.439314 -0.833002 -0.970150 17.73605 12.43110 4.57455 1.632839 2.604035 -3.198725 17.64095 12.26652 9.04476 -0.856025 -0.578205 -1.454450 17.40378 10.54245 8.63305 -0.351289 0.572914 -0.547303 16.27343 11.76057 7.66573 1.787580 -0.302176 1.684500 17.46532 16.51499 6.50986 0.448153 -0.495449 0.008368 17.53703 15.66059 8.04672 0.151812 -0.156649 -0.151137 16.55844 15.03919 6.71635 0.609879 -0.306853 -0.024192 18.95781 15.11275 3.97482 0.091791 0.205676 0.226277 20.38681 16.29157 7.23104 0.028212 0.139278 0.109940 19.02036 8.31520 4.74532 0.153377 0.032386 -0.390896 19.92964 7.92235 7.00721 0.274690 -0.341202 0.003334 15.48172 5.81268 5.64566 0.319814 0.304992 0.076814 16.47612 7.32888 3.97506 -0.014835 0.241352 -0.171352 15.57035 8.37305 8.41381 0.242657 -0.317228 -0.331533 16.08395 5.97228 8.25252 0.159382 0.055668 -0.103562 17.84752 8.69684 9.65101 -0.100556 -1.080480 -0.156155 18.58573 7.17974 9.63956 0.062961 -0.140312 -0.109023 18.49948 5.43322 3.89532 -0.187172 -0.026497 0.176734 18.03993 4.42614 5.15327 -0.089531 0.123416 -0.028775 ----------------------------------------------------------------------------------- total drift: -0.008971 0.021390 0.001222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -374.1958464788 eV energy without entropy= -374.2218178192 energy(sigma->0) = -374.20450359 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.515 0.014 2.202 2 0.670 1.498 0.017 2.185 3 0.672 1.509 0.017 2.198 4 0.670 1.450 0.014 2.133 5 0.661 1.418 0.014 2.093 6 0.668 1.458 0.016 2.142 7 0.674 0.966 0.328 1.968 8 0.675 0.975 0.326 1.976 9 0.658 0.936 0.302 1.896 10 0.674 0.828 0.153 1.655 11 0.684 1.011 0.253 1.947 12 0.659 0.913 0.313 1.885 13 0.665 0.886 0.273 1.825 14 0.674 0.947 0.254 1.875 15 0.678 0.953 0.214 1.846 16 0.678 0.974 0.236 1.888 17 1.243 2.948 0.010 4.202 18 1.254 2.955 0.008 4.216 19 1.242 2.956 0.010 4.208 20 1.246 2.946 0.011 4.203 21 1.247 2.948 0.012 4.207 22 1.239 2.976 0.005 4.220 23 1.237 2.954 0.009 4.200 24 1.248 2.925 0.011 4.183 25 0.982 2.172 0.007 3.161 26 0.967 2.240 0.014 3.222 27 1.043 1.952 0.010 3.006 28 0.974 2.165 0.006 3.144 29 0.961 2.234 0.013 3.209 30 0.964 2.218 0.014 3.196 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 34 0.161 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 0.163 0.002 0.000 0.165 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.157 0.006 0.000 0.164 42 0.118 0.001 0.000 0.119 43 0.144 0.001 0.000 0.144 44 0.144 0.001 0.000 0.145 45 0.128 0.000 0.000 0.128 46 0.158 0.001 0.000 0.159 47 0.154 0.001 0.000 0.154 48 0.162 0.004 0.000 0.166 49 0.162 0.004 0.000 0.167 50 0.154 0.004 0.000 0.158 51 0.101 0.001 0.000 0.102 52 0.162 0.002 0.000 0.165 53 0.153 0.002 0.000 0.155 54 0.176 0.008 0.001 0.185 55 0.151 0.002 0.000 0.153 56 0.159 0.002 0.000 0.161 57 0.144 0.002 0.000 0.145 58 0.158 0.002 0.000 0.160 59 0.161 0.002 0.000 0.163 60 0.158 0.002 0.000 0.161 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.154 0.001 0.000 0.155 64 0.155 0.001 0.000 0.156 65 0.148 0.001 0.000 0.149 66 0.153 0.001 0.000 0.153 67 0.149 0.001 0.000 0.149 68 0.150 0.001 0.000 0.151 69 0.154 0.004 0.000 0.158 70 0.162 0.004 0.000 0.166 71 0.159 0.004 0.000 0.163 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.03 54.93 2.89 90.85 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 712.924 User time (sec): 642.725 System time (sec): 70.198 Elapsed time (sec): 714.259 Maximum memory used (kb): 1293056. Average memory used (kb): N/A Minor page faults: 390194 Major page faults: 0 Voluntary context switches: 12057