vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 10:11:12 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 0.346- 31 1.10 32 1.10 8 1.82 7 1.86 2 0.280 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 0.645 0.466- 52 1.10 53 1.15 12 1.92 13 1.95 5 0.577 0.577 0.545- 56 1.11 57 1.16 55 1.18 12 1.97 6 0.585 0.774 0.463- 59 1.11 60 1.12 58 1.12 13 1.98 7 0.279 0.487 0.305- 17 1.66 18 1.67 1 1.86 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 0.529 0.379- 43 1.56 42 1.62 18 1.63 25 1.72 10 0.439 0.462 0.328- 44 1.58 45 1.69 25 1.81 27 1.95 11 0.384 0.415 0.503- 47 1.48 46 1.48 26 1.72 25 1.72 12 0.617 0.579 0.440- 22 1.60 21 1.73 4 1.92 5 1.97 13 0.640 0.730 0.419- 23 1.69 24 1.73 4 1.95 6 1.98 14 0.627 0.424 0.414- 64 1.48 63 1.49 22 1.67 28 1.76 15 0.558 0.325 0.344- 66 1.48 65 1.52 30 1.75 28 1.80 16 0.555 0.368 0.542- 68 1.50 67 1.52 29 1.71 28 1.78 17 0.294 0.517 0.206- 33 0.98 7 1.66 18 0.311 0.516 0.388- 9 1.63 7 1.67 19 0.206 0.561 0.174- 40 0.97 8 1.68 20 0.145 0.594 0.296- 41 0.96 8 1.67 21 0.581 0.596 0.353- 54 0.92 12 1.73 22 0.634 0.504 0.443- 12 1.60 14 1.67 23 0.628 0.721 0.309- 61 0.97 13 1.69 24 0.679 0.792 0.425- 62 0.98 13 1.73 25 0.392 0.457 0.404- 9 1.72 11 1.72 10 1.81 26 0.359 0.455 0.591- 49 1.01 48 1.01 11 1.72 27 0.429 0.547 0.267- 50 1.06 10 1.95 28 0.579 0.377 0.434- 14 1.76 16 1.78 15 1.80 29 0.592 0.385 0.626- 70 1.01 69 1.03 16 1.71 30 0.592 0.261 0.305- 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 0.97 41 0.118 0.579 0.322- 20 0.96 42 0.372 0.552 0.278- 9 1.62 43 0.375 0.590 0.441- 9 1.56 44 0.482 0.462 0.388- 10 1.58 45 0.445 0.399 0.255- 10 1.69 46 0.353 0.360 0.482- 11 1.48 47 0.425 0.387 0.542- 11 1.48 48 0.328 0.474 0.586- 26 1.01 49 0.374 0.486 0.635- 26 1.01 50 0.453 0.578 0.301- 27 1.06 51 0.378 0.613 0.303- 52 0.654 0.653 0.537- 4 1.10 53 0.699 0.655 0.473- 4 1.15 54 0.591 0.621 0.305- 21 0.92 55 0.590 0.615 0.601- 5 1.18 56 0.578 0.527 0.578- 5 1.11 57 0.543 0.586 0.513- 5 1.16 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 1.12 61 0.632 0.756 0.265- 23 0.97 62 0.680 0.815 0.482- 24 0.98 63 0.634 0.415 0.316- 14 1.49 64 0.665 0.396 0.467- 14 1.48 65 0.516 0.291 0.376- 15 1.52 66 0.549 0.367 0.265- 15 1.48 67 0.519 0.419 0.561- 16 1.52 68 0.536 0.299 0.550- 16 1.50 69 0.595 0.434 0.643- 29 1.03 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 0.343- 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) 0.225890990 0.524703280 0.346428480 0.280497960 0.393579260 0.299900920 0.150413760 0.453092560 0.248536390 0.661179490 0.645149310 0.465982860 0.577384740 0.577217780 0.545496540 0.585145040 0.774301600 0.463336930 0.278789230 0.487334270 0.304954310 0.180772250 0.533407680 0.266271280 0.363805270 0.529183820 0.379408830 0.439095720 0.461814430 0.328038060 0.383898050 0.414822470 0.502647180 0.616662320 0.579282060 0.440216250 0.639701730 0.729956610 0.418899620 0.627456570 0.423626850 0.413638150 0.558045840 0.325063470 0.344467430 0.555257800 0.367506170 0.541560310 0.293718810 0.516844060 0.206187750 0.310503370 0.515829350 0.388213040 0.206097990 0.561178050 0.173752660 0.145386290 0.593761740 0.295570040 0.580883900 0.596282830 0.352966180 0.633932710 0.503690560 0.442849680 0.628475180 0.721149000 0.309268970 0.679461840 0.792305480 0.424928420 0.392396000 0.456821490 0.403821580 0.358871820 0.455169850 0.590516180 0.429386440 0.546922010 0.267475710 0.578932330 0.376833930 0.433583720 0.592029900 0.384648590 0.625664060 0.591939510 0.260723380 0.304518200 0.216753060 0.495806770 0.406132850 0.237061930 0.574238530 0.370194660 0.269662500 0.540933400 0.175641420 0.275275250 0.370765540 0.365920200 0.312488260 0.375088390 0.273300220 0.253911660 0.376304360 0.254557560 0.123969710 0.459419630 0.198839760 0.134972700 0.436304660 0.311266760 0.172603670 0.412794440 0.225685420 0.187374630 0.582641280 0.129958850 0.117777440 0.579412710 0.322143630 0.372458360 0.552358850 0.277601180 0.374926410 0.589753560 0.440706830 0.482292360 0.461892270 0.388207550 0.444890470 0.398577180 0.254529600 0.352837880 0.359738000 0.481818140 0.424845370 0.386894870 0.542472750 0.327733120 0.474474390 0.585925950 0.373538400 0.486235050 0.634603750 0.452869080 0.577993360 0.300898740 0.377940210 0.613179730 0.303044900 0.653703850 0.652900400 0.536706620 0.698833280 0.654792740 0.472848160 0.590819660 0.621303200 0.305449380 0.589651010 0.614761490 0.601236890 0.577548310 0.527312260 0.577763340 0.542758340 0.585975350 0.512906430 0.582220410 0.825719930 0.433932290 0.584644920 0.782970740 0.536463400 0.552038750 0.751792680 0.447651190 0.631904320 0.755766800 0.264518730 0.679715470 0.815243150 0.482469030 0.634078340 0.415444900 0.316000340 0.664563320 0.395564140 0.467199660 0.516013980 0.290556670 0.376462410 0.549196820 0.366531340 0.264894210 0.519110950 0.418623000 0.561282330 0.536194400 0.298549480 0.550177080 0.594947550 0.434449860 0.643427050 0.619603990 0.359114210 0.642741030 0.616617970 0.271618220 0.259723870 0.601316850 0.221303730 0.343404100 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) 0.22589099 0.52470328 0.34642848 0.28049796 0.39357926 0.29990092 0.15041376 0.45309256 0.24853639 0.66117949 0.64514931 0.46598286 0.57738474 0.57721778 0.54549654 0.58514504 0.77430160 0.46333693 0.27878923 0.48733427 0.30495431 0.18077225 0.53340768 0.26627128 0.36380527 0.52918382 0.37940883 0.43909572 0.46181443 0.32803806 0.38389805 0.41482247 0.50264718 0.61666232 0.57928206 0.44021625 0.63970173 0.72995661 0.41889962 0.62745657 0.42362685 0.41363815 0.55804584 0.32506347 0.34446743 0.55525780 0.36750617 0.54156031 0.29371881 0.51684406 0.20618775 0.31050337 0.51582935 0.38821304 0.20609799 0.56117805 0.17375266 0.14538629 0.59376174 0.29557004 0.58088390 0.59628283 0.35296618 0.63393271 0.50369056 0.44284968 0.62847518 0.72114900 0.30926897 0.67946184 0.79230548 0.42492842 0.39239600 0.45682149 0.40382158 0.35887182 0.45516985 0.59051618 0.42938644 0.54692201 0.26747571 0.57893233 0.37683393 0.43358372 0.59202990 0.38464859 0.62566406 0.59193951 0.26072338 0.30451820 0.21675306 0.49580677 0.40613285 0.23706193 0.57423853 0.37019466 0.26966250 0.54093340 0.17564142 0.27527525 0.37076554 0.36592020 0.31248826 0.37508839 0.27330022 0.25391166 0.37630436 0.25455756 0.12396971 0.45941963 0.19883976 0.13497270 0.43630466 0.31126676 0.17260367 0.41279444 0.22568542 0.18737463 0.58264128 0.12995885 0.11777744 0.57941271 0.32214363 0.37245836 0.55235885 0.27760118 0.37492641 0.58975356 0.44070683 0.48229236 0.46189227 0.38820755 0.44489047 0.39857718 0.25452960 0.35283788 0.35973800 0.48181814 0.42484537 0.38689487 0.54247275 0.32773312 0.47447439 0.58592595 0.37353840 0.48623505 0.63460375 0.45286908 0.57799336 0.30089874 0.37794021 0.61317973 0.30304490 0.65370385 0.65290040 0.53670662 0.69883328 0.65479274 0.47284816 0.59081966 0.62130320 0.30544938 0.58965101 0.61476149 0.60123689 0.57754831 0.52731226 0.57776334 0.54275834 0.58597535 0.51290643 0.58222041 0.82571993 0.43393229 0.58464492 0.78297074 0.53646340 0.55203875 0.75179268 0.44765119 0.63190432 0.75576680 0.26451873 0.67971547 0.81524315 0.48246903 0.63407834 0.41544490 0.31600034 0.66456332 0.39556414 0.46719966 0.51601398 0.29055667 0.37646241 0.54919682 0.36653134 0.26489421 0.51911095 0.41862300 0.56128233 0.53619440 0.29854948 0.55017708 0.59494755 0.43444986 0.64342705 0.61960399 0.35911421 0.64274103 0.61661797 0.27161822 0.25972387 0.60131685 0.22130373 0.34340410 position of ions in cartesian coordinates (Angst): 6.77672970 10.49406560 5.19642720 8.41493880 7.87158520 4.49851380 4.51241280 9.06185120 3.72804585 19.83538470 12.90298620 6.98974290 17.32154220 11.54435560 8.18244810 17.55435120 15.48603200 6.95005395 8.36367690 9.74668540 4.57431465 5.42316750 10.66815360 3.99406920 10.91415810 10.58367640 5.69113245 13.17287160 9.23628860 4.92057090 11.51694150 8.29644940 7.53970770 18.49986960 11.58564120 6.60324375 19.19105190 14.59913220 6.28349430 18.82369710 8.47253700 6.20457225 16.74137520 6.50126940 5.16701145 16.65773400 7.35012340 8.12340465 8.81156430 10.33688120 3.09281625 9.31510110 10.31658700 5.82319560 6.18293970 11.22356100 2.60628990 4.36158870 11.87523480 4.43355060 17.42651700 11.92565660 5.29449270 19.01798130 10.07381120 6.64274520 18.85425540 14.42298000 4.63903455 20.38385520 15.84610960 6.37392630 11.77188000 9.13642980 6.05732370 10.76615460 9.10339700 8.85774270 12.88159320 10.93844020 4.01213565 17.36796990 7.53667860 6.50375580 17.76089700 7.69297180 9.38496090 17.75818530 5.21446760 4.56777300 6.50259180 9.91613540 6.09199275 7.11185790 11.48477060 5.55291990 8.08987500 10.81866800 2.63462130 8.25825750 7.41531080 5.48880300 9.37464780 7.50176780 4.09950330 7.61734980 7.52608720 3.81836340 3.71909130 9.18839260 2.98259640 4.04918100 8.72609320 4.66900140 5.17811010 8.25588880 3.38528130 5.62123890 11.65282560 1.94938275 3.53332320 11.58825420 4.83215445 11.17375080 11.04717700 4.16401770 11.24779230 11.79507120 6.61060245 14.46877080 9.23784540 5.82311325 13.34671410 7.97154360 3.81794400 10.58513640 7.19476000 7.22727210 12.74536110 7.73789740 8.13709125 9.83199360 9.48948780 8.78888925 11.20615200 9.72470100 9.51905625 13.58607240 11.55986720 4.51348110 11.33820630 12.26359460 4.54567350 19.61111550 13.05800800 8.05059930 20.96499840 13.09585480 7.09272240 17.72458980 12.42606400 4.58174070 17.68953030 12.29522980 9.01855335 17.32644930 10.54624520 8.66645010 16.28275020 11.71950700 7.69359645 17.46661230 16.51439860 6.50898435 17.53934760 15.65941480 8.04695100 16.56116250 15.03585360 6.71476785 18.95712960 15.11533600 3.96778095 20.39146410 16.30486300 7.23703545 19.02235020 8.30889800 4.74000510 19.93689960 7.91128280 7.00799490 15.48041940 5.81113340 5.64693615 16.47590460 7.33062680 3.97341315 15.57332850 8.37246000 8.41923495 16.08583200 5.97098960 8.25265620 17.84842650 8.68899720 9.65140575 18.58811970 7.18228420 9.64111545 18.49853910 5.43236440 3.89585805 18.03950550 4.42607460 5.15106150 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2385 Maximum index for augmentation-charges 1437 (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) : 0.1430168E+04 (-0.4403207E+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 = 14929.12616899 -Hartree energ DENC = -20480.30030864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.16521775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06682120 eigenvalues EBANDS = -1086.60579582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1430.16841325 eV energy without entropy = 1430.23523445 energy(sigma->0) = 1430.19068699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1204319E+04 (-0.1131109E+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 = 14929.12616899 -Hartree energ DENC = -20480.30030864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.16521775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03780611 eigenvalues EBANDS = -2291.02898695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.84984944 eV energy without entropy = 225.81204333 energy(sigma->0) = 225.83724740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5770584E+03 (-0.5715739E+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 = 14929.12616899 -Hartree energ DENC = -20480.30030864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.16521775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2868.06113241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.20850632 eV energy without entropy = -351.22010213 energy(sigma->0) = -351.21237159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7145254E+02 (-0.7106458E+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 = 14929.12616899 -Hartree energ DENC = -20480.30030864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.16521775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2939.51366748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.66104139 eV energy without entropy = -422.67263720 energy(sigma->0) = -422.66490666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1713494E+01 (-0.1709390E+01) number of electron 183.9999954 magnetization augmentation part 8.2189804 magnetization Broyden mixing: rms(total) = 0.41760E+01 rms(broyden)= 0.41735E+01 rms(prec ) = 0.43392E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -20480.30030864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.16521775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2941.22716150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.37453541 eV energy without entropy = -424.38613122 energy(sigma->0) = -424.37840068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4450263E+02 (-0.1575078E+02) number of electron 183.9999955 magnetization augmentation part 6.1242613 magnetization Broyden mixing: rms(total) = 0.21769E+01 rms(broyden)= 0.21755E+01 rms(prec ) = 0.22251E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0085 1.0085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -20901.51601215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.06279351 PAW double counting = 9855.23148057 -9709.48169307 entropy T*S EENTRO = 0.01782803 eigenvalues EBANDS = -2495.55417378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.87190230 eV energy without entropy = -379.88973033 energy(sigma->0) = -379.87784497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1874945E+01 (-0.4462586E+01) number of electron 183.9999962 magnetization augmentation part 6.0803980 magnetization Broyden mixing: rms(total) = 0.12086E+01 rms(broyden)= 0.12077E+01 rms(prec ) = 0.12505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0491 1.2873 0.8110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -20997.62371044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.84306488 PAW double counting = 13734.73431311 -13589.30880808 entropy T*S EENTRO = 0.02787968 eigenvalues EBANDS = -2403.03757079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.99695706 eV energy without entropy = -378.02483674 energy(sigma->0) = -378.00625029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.2680423E+01 (-0.5364690E+00) number of electron 183.9999962 magnetization augmentation part 6.0039622 magnetization Broyden mixing: rms(total) = 0.61910E+00 rms(broyden)= 0.61897E+00 rms(prec ) = 0.63817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 1.8698 1.2070 0.7001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21075.60881846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.03451059 PAW double counting = 15843.46549645 -15698.33537764 entropy T*S EENTRO = 0.01276168 eigenvalues EBANDS = -2326.25298115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.31653395 eV energy without entropy = -375.32929562 energy(sigma->0) = -375.32078784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5131317E+00 (-0.3125519E+00) number of electron 183.9999959 magnetization augmentation part 5.9721935 magnetization Broyden mixing: rms(total) = 0.53135E+00 rms(broyden)= 0.53052E+00 rms(prec ) = 0.56542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 1.8553 1.2845 0.8170 0.8170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21148.76874470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.73131840 PAW double counting = 17556.80585792 -17411.80658589 entropy T*S EENTRO = 0.04282901 eigenvalues EBANDS = -2256.17595157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.80340225 eV energy without entropy = -374.84623125 energy(sigma->0) = -374.81767858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) :-0.1009498E+00 (-0.1222894E+01) number of electron 183.9999964 magnetization augmentation part 6.0914156 magnetization Broyden mixing: rms(total) = 0.38484E+00 rms(broyden)= 0.38315E+00 rms(prec ) = 0.41316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 2.2707 1.0884 1.0884 0.6539 0.6539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21164.92257200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28609027 PAW double counting = 17614.28177275 -17469.28126099 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2240.64785244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.90435201 eV energy without entropy = -374.91594782 energy(sigma->0) = -374.90821728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.4181058E+00 (-0.1128608E+00) number of electron 183.9999963 magnetization augmentation part 6.0334469 magnetization Broyden mixing: rms(total) = 0.13219E+00 rms(broyden)= 0.13213E+00 rms(prec ) = 0.14801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 2.1450 1.6693 0.9702 0.9702 0.6594 0.6594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21193.86876932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.40401553 PAW double counting = 17932.97434814 -17788.03110552 entropy T*S EENTRO = 0.01238597 eigenvalues EBANDS = -2212.34499563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.48624623 eV energy without entropy = -374.49863221 energy(sigma->0) = -374.49037489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3508376E-01 (-0.8292355E-02) number of electron 183.9999963 magnetization augmentation part 6.0249917 magnetization Broyden mixing: rms(total) = 0.83286E-01 rms(broyden)= 0.83253E-01 rms(prec ) = 0.96699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 2.4043 2.4043 1.0429 1.0429 0.8878 0.6795 0.6795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21210.12988200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.67540284 PAW double counting = 17878.53656618 -17733.53685757 entropy T*S EENTRO = 0.01612721 eigenvalues EBANDS = -2196.38039373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.45116247 eV energy without entropy = -374.46728968 energy(sigma->0) = -374.45653821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2770276E-01 (-0.1605929E-01) number of electron 183.9999962 magnetization augmentation part 6.0138579 magnetization Broyden mixing: rms(total) = 0.47084E-01 rms(broyden)= 0.46596E-01 rms(prec ) = 0.54875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 2.4990 2.4990 0.6881 0.6881 1.0320 1.0320 1.0159 0.6444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21233.59896743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.01816158 PAW double counting = 17806.52885912 -17661.46729918 entropy T*S EENTRO = 0.04782758 eigenvalues EBANDS = -2173.31991597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42345971 eV energy without entropy = -374.47128729 energy(sigma->0) = -374.43940224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1136683E-03 (-0.2446627E-02) number of electron 183.9999963 magnetization augmentation part 6.0180541 magnetization Broyden mixing: rms(total) = 0.20613E-01 rms(broyden)= 0.20584E-01 rms(prec ) = 0.30018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 2.5868 2.5868 0.6875 0.6875 1.1002 1.1002 0.9044 0.9044 0.6942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21241.68931219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.15114105 PAW double counting = 17804.95624672 -17659.88812945 entropy T*S EENTRO = 0.04372306 eigenvalues EBANDS = -2165.36511716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42357338 eV energy without entropy = -374.46729644 energy(sigma->0) = -374.43814773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5309930E-02 (-0.5826450E-03) number of electron 183.9999963 magnetization augmentation part 6.0138554 magnetization Broyden mixing: rms(total) = 0.17854E-01 rms(broyden)= 0.17838E-01 rms(prec ) = 0.24790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 3.3488 2.5923 1.9091 0.6863 0.6863 1.1788 0.9820 0.9820 0.9139 0.5912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21250.88681258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.25799893 PAW double counting = 17796.10090239 -17651.02571623 entropy T*S EENTRO = 0.05034884 eigenvalues EBANDS = -2156.29347924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42888331 eV energy without entropy = -374.47923215 energy(sigma->0) = -374.44566625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1178256E-01 (-0.6637106E-03) number of electron 183.9999963 magnetization augmentation part 6.0131743 magnetization Broyden mixing: rms(total) = 0.92289E-02 rms(broyden)= 0.92188E-02 rms(prec ) = 0.13338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 3.7340 2.4809 1.7429 1.4537 0.6857 0.6857 1.0060 1.0060 0.9478 0.9478 0.6019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21264.89122107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.39537670 PAW double counting = 17785.15212925 -17640.06502854 entropy T*S EENTRO = 0.05030067 eigenvalues EBANDS = -2142.45009747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.44066587 eV energy without entropy = -374.49096654 energy(sigma->0) = -374.45743276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7597991E-02 (-0.5681250E-03) number of electron 183.9999963 magnetization augmentation part 6.0119204 magnetization Broyden mixing: rms(total) = 0.17861E-01 rms(broyden)= 0.17840E-01 rms(prec ) = 0.20121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 3.9171 2.5236 2.1530 1.3318 0.6875 0.6875 1.0717 1.0717 0.9491 0.9491 0.6499 0.5599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21269.70681920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42507988 PAW double counting = 17782.70757830 -17637.61746039 entropy T*S EENTRO = 0.05011799 eigenvalues EBANDS = -2137.67463503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.44826386 eV energy without entropy = -374.49838185 energy(sigma->0) = -374.46496986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7032769E-02 (-0.3455974E-03) number of electron 183.9999963 magnetization augmentation part 6.0142590 magnetization Broyden mixing: rms(total) = 0.54761E-02 rms(broyden)= 0.53982E-02 rms(prec ) = 0.73341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 4.9679 2.4469 2.4469 1.3796 1.3796 0.6877 0.6877 1.0586 1.0586 0.8992 0.8992 0.8128 0.5744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21273.17809139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.43399853 PAW double counting = 17785.20807686 -17640.11802000 entropy T*S EENTRO = 0.05034068 eigenvalues EBANDS = -2134.21947590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.45529663 eV energy without entropy = -374.50563731 energy(sigma->0) = -374.47207686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6342735E-02 (-0.9073871E-04) number of electron 183.9999963 magnetization augmentation part 6.0145871 magnetization Broyden mixing: rms(total) = 0.66307E-02 rms(broyden)= 0.66216E-02 rms(prec ) = 0.74570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5897 6.0614 3.0912 2.0836 2.0275 1.2492 1.2492 0.6877 0.6877 1.0354 1.0354 0.8426 0.8133 0.8133 0.5788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21277.49658377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.45809604 PAW double counting = 17786.61792719 -17641.52491722 entropy T*S EENTRO = 0.05034467 eigenvalues EBANDS = -2129.93438087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.46163937 eV energy without entropy = -374.51198404 energy(sigma->0) = -374.47842092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5982051E-02 (-0.8394407E-04) number of electron 183.9999963 magnetization augmentation part 6.0135912 magnetization Broyden mixing: rms(total) = 0.23965E-02 rms(broyden)= 0.23720E-02 rms(prec ) = 0.29238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6082 6.5631 3.1342 2.3558 1.7996 1.3561 1.3561 0.6876 0.6876 1.0710 1.0710 0.8603 0.8603 0.8704 0.8704 0.5789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21279.33107468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.45317532 PAW double counting = 17787.77662045 -17642.68342728 entropy T*S EENTRO = 0.05032282 eigenvalues EBANDS = -2128.10111262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.46762142 eV energy without entropy = -374.51794423 energy(sigma->0) = -374.48439569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1985909E-02 (-0.2471788E-04) number of electron 183.9999963 magnetization augmentation part 6.0140357 magnetization Broyden mixing: rms(total) = 0.28032E-02 rms(broyden)= 0.27980E-02 rms(prec ) = 0.31795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6125 6.8585 3.3406 2.3852 1.9136 1.3948 1.3948 1.1238 1.1238 0.6879 0.6879 0.8192 0.8192 1.0343 0.9237 0.7131 0.5801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21279.75532858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.45321852 PAW double counting = 17788.90124141 -17643.80789978 entropy T*S EENTRO = 0.05034363 eigenvalues EBANDS = -2127.67905711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.46960733 eV energy without entropy = -374.51995095 energy(sigma->0) = -374.48638853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.2241657E-02 (-0.1690681E-04) number of electron 183.9999963 magnetization augmentation part 6.0136130 magnetization Broyden mixing: rms(total) = 0.12205E-02 rms(broyden)= 0.12111E-02 rms(prec ) = 0.15022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6685 7.3958 3.7664 2.3979 2.3979 1.5888 1.3469 1.0792 1.0792 0.6878 0.6878 0.9801 0.9801 0.8858 0.8858 0.8123 0.8123 0.5804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21280.09117083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.45048655 PAW double counting = 17789.96956600 -17644.87617971 entropy T*S EENTRO = 0.05032706 eigenvalues EBANDS = -2127.34275264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47184898 eV energy without entropy = -374.52217604 energy(sigma->0) = -374.48862467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1396215E-02 (-0.6694380E-05) number of electron 183.9999963 magnetization augmentation part 6.0134358 magnetization Broyden mixing: rms(total) = 0.18345E-02 rms(broyden)= 0.18326E-02 rms(prec ) = 0.20118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7228 7.9527 4.1185 2.5426 2.5426 1.7928 1.2583 1.2583 0.6879 0.6879 1.0669 1.0669 1.0313 1.0313 0.8211 0.8211 0.8872 0.8635 0.5801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21280.30136681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44839695 PAW double counting = 17789.96837269 -17644.87480728 entropy T*S EENTRO = 0.05032131 eigenvalues EBANDS = -2127.13203664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47324520 eV energy without entropy = -374.52356650 energy(sigma->0) = -374.49001896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7765154E-03 (-0.6460308E-05) number of electron 183.9999963 magnetization augmentation part 6.0136505 magnetization Broyden mixing: rms(total) = 0.47689E-03 rms(broyden)= 0.46751E-03 rms(prec ) = 0.57425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7441 8.1383 4.5714 2.4832 2.4832 2.0599 1.4074 1.4074 1.1316 1.1316 0.6879 0.6879 1.0763 1.0763 0.8292 0.8292 0.9213 0.8181 0.8181 0.5801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21280.39144110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44721907 PAW double counting = 17789.84449059 -17644.75093695 entropy T*S EENTRO = 0.05033354 eigenvalues EBANDS = -2127.04156146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47402171 eV energy without entropy = -374.52435525 energy(sigma->0) = -374.49079956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3086771E-03 (-0.9535695E-06) number of electron 183.9999963 magnetization augmentation part 6.0136018 magnetization Broyden mixing: rms(total) = 0.28328E-03 rms(broyden)= 0.28320E-03 rms(prec ) = 0.36166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7792 8.3490 4.9451 2.9305 2.6472 1.8630 1.8630 1.2474 1.2474 0.6879 0.6879 1.0587 1.0587 1.1094 1.1094 0.8217 0.8217 0.5801 0.9224 0.8163 0.8163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21280.40134605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44627534 PAW double counting = 17790.02290262 -17644.92947427 entropy T*S EENTRO = 0.05033224 eigenvalues EBANDS = -2127.03089484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47433039 eV energy without entropy = -374.52466263 energy(sigma->0) = -374.49110780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1923906E-03 (-0.1160478E-05) number of electron 183.9999963 magnetization augmentation part 6.0136551 magnetization Broyden mixing: rms(total) = 0.36269E-03 rms(broyden)= 0.36225E-03 rms(prec ) = 0.39773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7863 8.3181 5.6222 3.1177 2.5007 1.9086 1.9086 1.3971 1.3971 1.0757 1.0757 0.6879 0.6879 1.0502 1.0502 0.8335 0.8335 0.5801 0.9330 0.8472 0.8472 0.8406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21280.40601733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44563800 PAW double counting = 17789.55275739 -17644.45918347 entropy T*S EENTRO = 0.05033314 eigenvalues EBANDS = -2127.02592509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47452278 eV energy without entropy = -374.52485592 energy(sigma->0) = -374.49130049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6037877E-04 (-0.2519885E-06) number of electron 183.9999963 magnetization augmentation part 6.0136020 magnetization Broyden mixing: rms(total) = 0.15238E-03 rms(broyden)= 0.15208E-03 rms(prec ) = 0.18530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8048 8.4252 5.8812 3.1160 2.7104 2.1214 2.1214 1.4022 1.4022 1.1945 1.1945 0.6879 0.6879 1.0606 1.0606 0.8244 0.8244 0.5801 0.9561 0.9561 0.8458 0.8458 0.8074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21280.41239844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44579301 PAW double counting = 17789.68461594 -17644.59109865 entropy T*S EENTRO = 0.05033283 eigenvalues EBANDS = -2127.01970243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47458316 eV energy without entropy = -374.52491598 energy(sigma->0) = -374.49136077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5413789E-04 (-0.3765720E-06) number of electron 183.9999963 magnetization augmentation part 6.0135944 magnetization Broyden mixing: rms(total) = 0.27236E-03 rms(broyden)= 0.27218E-03 rms(prec ) = 0.28832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8029 8.4859 6.1810 3.5258 2.4331 2.2828 2.2828 1.3507 1.3507 1.0575 1.0575 1.2992 0.6879 0.6879 1.0429 1.0429 0.8315 0.8315 0.9768 0.9768 0.5801 0.8690 0.8166 0.8166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21280.42469384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44576100 PAW double counting = 17789.63176324 -17644.53825974 entropy T*S EENTRO = 0.05033387 eigenvalues EBANDS = -2127.00741642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47463730 eV energy without entropy = -374.52497117 energy(sigma->0) = -374.49141525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2152241E-04 (-0.9640324E-07) number of electron 183.9999963 magnetization augmentation part 6.0135971 magnetization Broyden mixing: rms(total) = 0.16620E-03 rms(broyden)= 0.16618E-03 rms(prec ) = 0.17794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8134 8.6095 6.3999 3.6364 2.6191 2.4651 1.9850 1.6046 1.3884 1.3884 1.1334 1.1334 0.6879 0.6879 1.0656 1.0656 0.8277 0.8277 1.0118 1.0118 0.5801 0.8457 0.8457 0.8503 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21280.43392217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44581570 PAW double counting = 17789.55340279 -17644.45986938 entropy T*S EENTRO = 0.05033331 eigenvalues EBANDS = -2126.99829365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47465882 eV energy without entropy = -374.52499212 energy(sigma->0) = -374.49143659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1449452E-04 (-0.1377220E-06) number of electron 183.9999963 magnetization augmentation part 6.0136117 magnetization Broyden mixing: rms(total) = 0.10095E-03 rms(broyden)= 0.10073E-03 rms(prec ) = 0.10898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8028 8.6879 6.5227 3.8365 2.5873 2.4924 1.8653 1.8653 1.0754 1.0754 1.2929 1.2929 1.1999 1.1999 0.6879 0.6879 1.0665 1.0665 0.8250 0.8250 0.5801 0.9550 0.9550 0.7981 0.8141 0.8141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21280.43867702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44577184 PAW double counting = 17789.53852913 -17644.44498109 entropy T*S EENTRO = 0.05033281 eigenvalues EBANDS = -2126.99352357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47467331 eV energy without entropy = -374.52500612 energy(sigma->0) = -374.49145092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7364677E-05 (-0.3270863E-07) number of electron 183.9999963 magnetization augmentation part 6.0136117 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14929.12616899 -Hartree energ DENC = -21280.44159899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44583707 PAW double counting = 17789.53158401 -17644.43804371 entropy T*S EENTRO = 0.05033294 eigenvalues EBANDS = -2126.99066659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47468068 eV energy without entropy = -374.52501362 energy(sigma->0) = -374.49145833 -------------------------------------------------------------------------------------------------------- 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 -57.6811 2 -57.7842 3 -58.1069 4 -58.1746 5 -57.5609 6 -57.6976 7 -93.5079 8 -93.5736 9 -94.1915 10 -93.1705 11 -92.9240 12 -93.6263 13 -93.7842 14 -93.3110 15 -92.9627 16 -92.9256 17 -79.9330 18 -80.5091 19 -80.6288 20 -80.3283 21 -79.8296 22 -80.0498 23 -80.0228 24 -79.9562 25 -72.4216 26 -72.4368 27 -71.2084 28 -72.0840 29 -72.3850 30 -72.2902 31 -41.9567 32 -41.7908 33 -43.8991 34 -41.4892 35 -41.4510 36 -41.5835 37 -41.9434 38 -41.9663 39 -41.9108 40 -44.9974 41 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----------------------------------------------------------------------------------- 6.77673 10.49407 5.19643 0.232828 -0.090640 0.086579 8.41494 7.87159 4.49851 0.016640 0.179114 0.020317 4.51241 9.06185 3.72805 -0.039399 0.009948 -0.003231 19.83538 12.90299 6.98974 -0.004402 1.969002 -0.079976 17.32154 11.54436 8.18245 0.090681 1.358205 -0.440782 17.55435 15.48603 6.95005 0.044735 0.021335 0.226214 8.36368 9.74669 4.57431 -0.680299 -0.419214 0.020797 5.42317 10.66815 3.99407 -0.325357 0.183666 -0.060132 10.91416 10.58368 5.69113 1.865089 2.555531 2.141826 13.17287 9.23629 4.92057 1.424428 1.034090 -1.765575 11.51694 8.29645 7.53971 -0.433033 -0.855176 0.675398 18.49987 11.58564 6.60324 -1.827031 0.988224 0.977044 19.19105 14.59913 6.28349 -0.607496 1.697687 -0.644899 18.82370 8.47254 6.20457 0.225296 -0.214800 0.328577 16.74138 6.50127 5.16701 0.162760 -0.204843 0.311903 16.65773 7.35012 8.12340 -0.260834 0.415816 -0.253843 8.81156 10.33688 3.09282 0.112706 -0.062549 0.324160 9.31510 10.31659 5.82320 0.413563 -0.106894 -0.708867 6.18294 11.22356 2.60629 0.073911 -0.143106 0.163037 4.36159 11.87523 4.43355 0.136787 0.022916 -0.243747 17.42652 11.92566 5.29449 0.336555 -2.043672 3.694827 19.01798 10.07381 6.64275 0.332008 -1.818287 -0.997734 18.85426 14.42298 4.63903 0.423719 -0.576277 0.357136 20.38386 15.84611 6.37393 -0.611731 -1.002620 0.293887 11.77188 9.13643 6.05732 0.863240 0.522168 -1.458527 10.76615 9.10340 8.85774 -0.457451 0.552500 0.090039 12.88159 10.93844 4.01214 0.917060 -4.700914 1.450231 17.36797 7.53668 6.50376 -0.405320 -0.174521 -0.074012 17.76090 7.69297 9.38496 -0.072893 1.020578 0.368053 17.75819 5.21447 4.56777 0.073743 0.286873 0.074892 6.50259 9.91614 6.09199 -0.182904 0.001245 0.006858 7.11186 11.48477 5.55292 -0.172207 -0.004449 -0.050139 8.08988 10.81867 2.63462 0.010121 0.085887 0.009143 8.25826 7.41531 5.48880 -0.001003 0.016728 -0.061840 9.37465 7.50177 4.09950 -0.079061 0.073795 0.038160 7.61735 7.52609 3.81836 0.074230 -0.033496 0.054582 3.71909 9.18839 2.98260 -0.144672 -0.076113 -0.108288 4.04918 8.72609 4.66900 -0.032261 -0.014971 -0.004182 5.17811 8.25589 3.38528 0.015509 0.037429 -0.019177 5.62124 11.65283 1.94938 -0.126450 0.146165 -0.226504 3.53332 11.58825 4.83215 -0.342022 -0.022526 0.141482 11.17375 11.04718 4.16402 1.788955 3.127449 -0.516588 11.24779 11.79507 6.61060 -0.136185 -0.956391 -0.409145 14.46877 9.23785 5.82311 -0.902660 -0.125215 -0.644389 13.34671 7.97154 3.81794 -0.542261 1.447178 1.501824 10.58514 7.19476 7.22727 -0.199154 -0.270015 -0.061576 12.74536 7.73790 8.13709 0.426486 0.046835 -0.207140 9.83199 9.48949 8.78889 -0.508758 -0.267713 -0.373665 11.20615 9.72470 9.51906 0.852878 0.051468 0.174665 13.58607 11.55987 4.51348 -1.042804 -0.279777 0.245019 11.33821 12.26359 4.54567 -2.892330 -1.665031 -0.227790 19.61112 13.05801 8.05060 -0.397202 -0.066683 0.514539 20.96500 13.09585 7.09272 -1.099889 -1.075815 -1.113378 17.72459 12.42606 4.58174 1.154256 1.832772 -2.371171 17.68953 12.29523 9.01855 -1.224859 -1.021385 -1.589602 17.32645 10.54625 8.66645 -0.002535 0.276364 -0.371219 16.28275 11.71951 7.69360 1.238205 0.104041 1.379355 17.46661 16.51440 6.50898 0.472997 -0.552029 0.024161 17.53935 15.65941 8.04695 0.143643 -0.161161 -0.157940 16.56116 15.03585 6.71477 0.642223 -0.304273 -0.010306 18.95713 15.11534 3.96778 0.092918 0.104520 0.363350 20.39146 16.30486 7.23704 0.021552 -0.069119 -0.268819 19.02235 8.30890 4.74001 0.108376 0.113516 -0.120203 19.93690 7.91128 7.00799 0.117634 -0.256008 -0.078668 15.48042 5.81113 5.64694 0.365222 0.325287 0.067228 16.47590 7.33063 3.97341 -0.000295 0.176605 -0.088062 15.57333 8.37246 8.41923 0.234116 -0.295421 -0.317549 16.08583 5.97099 8.25266 0.161567 0.080128 -0.092033 17.84843 8.68900 9.65141 -0.027145 -0.723924 -0.034524 18.58812 7.18228 9.64112 0.368987 -0.309824 -0.015986 18.49854 5.43236 3.89586 -0.165026 -0.004634 0.153790 18.03951 4.42607 5.15106 -0.088693 0.104421 -0.007864 ----------------------------------------------------------------------------------- total drift: -0.010058 0.017459 -0.020874 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -374.4746806775 eV energy without entropy= -374.5250136206 energy(sigma->0) = -374.49145833 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.203 2 0.670 1.499 0.017 2.186 3 0.672 1.509 0.017 2.198 4 0.668 1.434 0.013 2.115 5 0.661 1.421 0.014 2.097 6 0.668 1.454 0.016 2.138 7 0.674 0.966 0.326 1.966 8 0.675 0.977 0.327 1.979 9 0.658 0.924 0.293 1.875 10 0.671 0.841 0.159 1.672 11 0.681 1.001 0.249 1.931 12 0.658 0.912 0.315 1.884 13 0.665 0.874 0.264 1.803 14 0.672 0.946 0.260 1.877 15 0.677 0.953 0.216 1.846 16 0.678 0.969 0.232 1.878 17 1.243 2.947 0.010 4.201 18 1.254 2.944 0.007 4.206 19 1.242 2.955 0.010 4.207 20 1.246 2.946 0.011 4.203 21 1.247 2.949 0.011 4.206 22 1.241 2.978 0.005 4.223 23 1.236 2.954 0.009 4.198 24 1.250 2.910 0.010 4.170 25 0.982 2.183 0.007 3.173 26 0.969 2.238 0.015 3.221 27 1.037 1.952 0.009 2.998 28 0.974 2.160 0.006 3.140 29 0.961 2.241 0.014 3.216 30 0.964 2.219 0.014 3.198 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.162 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 0.115 0.001 0.000 0.117 43 0.144 0.001 0.000 0.144 44 0.141 0.001 0.000 0.142 45 0.131 0.000 0.000 0.131 46 0.155 0.001 0.000 0.155 47 0.152 0.001 0.000 0.153 48 0.163 0.004 0.000 0.167 49 0.163 0.004 0.000 0.168 50 0.150 0.003 0.000 0.154 51 0.105 0.000 0.000 0.105 52 0.162 0.002 0.000 0.164 53 0.147 0.002 0.000 0.149 54 0.169 0.008 0.001 0.177 55 0.148 0.002 0.000 0.149 56 0.161 0.002 0.000 0.163 57 0.149 0.002 0.000 0.151 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 0.160 61 0.153 0.006 0.000 0.159 62 0.154 0.006 0.000 0.160 63 0.153 0.001 0.000 0.153 64 0.154 0.001 0.000 0.154 65 0.148 0.001 0.000 0.149 66 0.152 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 0.156 0.004 0.000 0.160 70 0.164 0.004 0.000 0.168 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.00 54.88 2.88 90.75 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 714.822 User time (sec): 645.232 System time (sec): 69.590 Elapsed time (sec): 715.996 Maximum memory used (kb): 1292472. Average memory used (kb): N/A Minor page faults: 382980 Major page faults: 0 Voluntary context switches: 12070