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 01:35:33 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.370 0.576 0.412- 32 1.10 31 1.10 8 1.85 7 1.87 2 0.365 0.464 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.459 0.503 0.393- 37 1.09 39 1.11 38 1.11 8 1.88 4 0.623 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.589 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.634 0.722 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.346 0.549 0.522- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.431 0.586 0.407- 20 1.66 19 1.68 1 1.85 3 1.88 9 0.241 0.552 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.222 0.406 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.580 0.555 0.389- 22 1.64 21 1.67 5 1.87 4 1.87 13 0.616 0.705 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.572 0.429 0.249- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.50 30 1.71 28 1.77 16 0.639 0.326 0.317- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.360 0.606 0.598- 33 0.98 7 1.66 18 0.292 0.548 0.515- 9 1.64 7 1.65 19 0.444 0.622 0.505- 40 0.97 8 1.68 20 0.443 0.639 0.326- 41 0.97 8 1.66 21 0.532 0.597 0.383- 54 0.98 12 1.67 22 0.579 0.490 0.322- 12 1.64 14 1.65 23 0.561 0.721 0.376- 61 0.97 13 1.69 24 0.643 0.755 0.318- 62 0.97 13 1.66 25 0.221 0.474 0.591- 9 1.75 10 1.76 11 1.76 26 0.216 0.428 0.405- 48 1.02 49 1.02 11 1.72 27 0.148 0.505 0.718- 50 1.02 51 1.02 10 1.73 28 0.585 0.351 0.292- 14 1.73 16 1.75 15 1.77 29 0.681 0.372 0.266- 70 1.01 69 1.02 16 1.72 30 0.517 0.252 0.228- 72 1.02 71 1.02 15 1.71 31 0.360 0.540 0.359- 1 1.10 32 0.354 0.624 0.395- 1 1.10 33 0.389 0.624 0.589- 17 0.98 34 0.357 0.425 0.508- 2 1.10 35 0.350 0.450 0.621- 2 1.10 36 0.402 0.463 0.567- 2 1.10 37 0.495 0.512 0.390- 3 1.09 38 0.451 0.479 0.328- 3 1.11 39 0.454 0.467 0.449- 3 1.11 40 0.475 0.635 0.513- 19 0.97 41 0.474 0.639 0.309- 20 0.97 42 0.239 0.596 0.637- 9 1.49 43 0.212 0.580 0.485- 9 1.49 44 0.192 0.393 0.713- 10 1.49 45 0.230 0.495 0.764- 10 1.49 46 0.265 0.370 0.522- 11 1.49 47 0.184 0.362 0.542- 11 1.49 48 0.243 0.442 0.369- 26 1.02 49 0.188 0.451 0.383- 26 1.02 50 0.148 0.554 0.733- 27 1.02 51 0.120 0.491 0.685- 27 1.02 52 0.656 0.599 0.370- 4 1.10 53 0.621 0.617 0.277- 4 1.10 54 0.535 0.646 0.379- 21 0.98 55 0.621 0.495 0.507- 5 1.10 56 0.563 0.487 0.524- 5 1.10 57 0.590 0.563 0.553- 5 1.10 58 0.628 0.775 0.523- 6 1.10 59 0.669 0.711 0.514- 6 1.10 60 0.615 0.692 0.553- 6 1.10 61 0.550 0.766 0.373- 23 0.97 62 0.661 0.790 0.343- 24 0.97 63 0.525 0.427 0.220- 14 1.49 64 0.602 0.445 0.171- 14 1.49 65 0.561 0.244 0.376- 15 1.50 66 0.504 0.333 0.359- 15 1.49 67 0.649 0.332 0.414- 16 1.49 68 0.643 0.254 0.289- 16 1.49 69 0.694 0.413 0.296- 29 1.02 70 0.683 0.375 0.198- 29 1.01 71 0.495 0.275 0.187- 30 1.02 72 0.535 0.216 0.194- 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) 0.369509780 0.576067450 0.411826740 0.365260640 0.464117960 0.557087110 0.459396100 0.502675540 0.393077310 0.622642430 0.617171990 0.350941420 0.589395960 0.522134530 0.503905750 0.633620950 0.722254280 0.505097290 0.346395870 0.549321410 0.522118330 0.430769890 0.585788660 0.407473780 0.241020990 0.552231770 0.556573250 0.198884690 0.465677870 0.698246120 0.221869230 0.406304080 0.515643790 0.580270270 0.554858830 0.388725120 0.615813710 0.705245330 0.387940010 0.572393600 0.429346100 0.248826770 0.541173890 0.294872840 0.315079300 0.639376550 0.325898550 0.316969570 0.359553400 0.606037590 0.598492410 0.291537390 0.547648720 0.515282390 0.444023310 0.621692530 0.505432070 0.443231500 0.638527150 0.325508250 0.532457170 0.597364670 0.383462450 0.578964200 0.490291820 0.321528360 0.560857530 0.720718600 0.376417550 0.643257110 0.754605440 0.318013760 0.221338530 0.474026800 0.590769690 0.215797140 0.427615730 0.405273960 0.148419020 0.504685410 0.718405330 0.585017960 0.351359160 0.291753420 0.680561450 0.372179020 0.265744510 0.517453770 0.251944440 0.228348100 0.359741940 0.540224890 0.359471010 0.354125460 0.624309090 0.394712330 0.389369800 0.624404320 0.588614730 0.356628470 0.425467560 0.507695680 0.349555000 0.450244190 0.620784880 0.401575260 0.462847130 0.566962040 0.495126750 0.511610100 0.390058950 0.450691680 0.479183560 0.328219600 0.453639210 0.467398120 0.448784140 0.474826860 0.635165960 0.513018840 0.474475660 0.638644610 0.309249550 0.239270790 0.596301380 0.636883340 0.212078790 0.580217430 0.484996790 0.192180680 0.392621890 0.712517530 0.230418980 0.494918000 0.764242910 0.265144050 0.369759110 0.521514970 0.184272260 0.361720800 0.542253820 0.242794150 0.442174320 0.369201850 0.187765900 0.450974900 0.383058020 0.147654220 0.554304210 0.733366270 0.120376270 0.490941670 0.684800840 0.655894350 0.598815210 0.369643450 0.620567920 0.617455000 0.277463000 0.535172760 0.645942830 0.379246430 0.621397330 0.495364270 0.507145990 0.562929140 0.486934660 0.523500120 0.590023330 0.562857100 0.553263080 0.628378720 0.775042340 0.523250970 0.669217270 0.710831700 0.514403650 0.614665390 0.691685980 0.552860560 0.550134130 0.766389580 0.373331120 0.661151920 0.790321190 0.342998210 0.524735310 0.427467670 0.220016960 0.601625950 0.445462510 0.171328130 0.561246410 0.244239060 0.376439210 0.504428360 0.333065680 0.358553650 0.648769360 0.332037270 0.414441590 0.643301490 0.254487340 0.288844940 0.693816120 0.412920230 0.296179510 0.683497970 0.375081190 0.198465990 0.495193980 0.275029680 0.187401000 0.534798920 0.216408270 0.194402100 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) 0.36950978 0.57606745 0.41182674 0.36526064 0.46411796 0.55708711 0.45939610 0.50267554 0.39307731 0.62264243 0.61717199 0.35094142 0.58939596 0.52213453 0.50390575 0.63362095 0.72225428 0.50509729 0.34639587 0.54932141 0.52211833 0.43076989 0.58578866 0.40747378 0.24102099 0.55223177 0.55657325 0.19888469 0.46567787 0.69824612 0.22186923 0.40630408 0.51564379 0.58027027 0.55485883 0.38872512 0.61581371 0.70524533 0.38794001 0.57239360 0.42934610 0.24882677 0.54117389 0.29487284 0.31507930 0.63937655 0.32589855 0.31696957 0.35955340 0.60603759 0.59849241 0.29153739 0.54764872 0.51528239 0.44402331 0.62169253 0.50543207 0.44323150 0.63852715 0.32550825 0.53245717 0.59736467 0.38346245 0.57896420 0.49029182 0.32152836 0.56085753 0.72071860 0.37641755 0.64325711 0.75460544 0.31801376 0.22133853 0.47402680 0.59076969 0.21579714 0.42761573 0.40527396 0.14841902 0.50468541 0.71840533 0.58501796 0.35135916 0.29175342 0.68056145 0.37217902 0.26574451 0.51745377 0.25194444 0.22834810 0.35974194 0.54022489 0.35947101 0.35412546 0.62430909 0.39471233 0.38936980 0.62440432 0.58861473 0.35662847 0.42546756 0.50769568 0.34955500 0.45024419 0.62078488 0.40157526 0.46284713 0.56696204 0.49512675 0.51161010 0.39005895 0.45069168 0.47918356 0.32821960 0.45363921 0.46739812 0.44878414 0.47482686 0.63516596 0.51301884 0.47447566 0.63864461 0.30924955 0.23927079 0.59630138 0.63688334 0.21207879 0.58021743 0.48499679 0.19218068 0.39262189 0.71251753 0.23041898 0.49491800 0.76424291 0.26514405 0.36975911 0.52151497 0.18427226 0.36172080 0.54225382 0.24279415 0.44217432 0.36920185 0.18776590 0.45097490 0.38305802 0.14765422 0.55430421 0.73336627 0.12037627 0.49094167 0.68480084 0.65589435 0.59881521 0.36964345 0.62056792 0.61745500 0.27746300 0.53517276 0.64594283 0.37924643 0.62139733 0.49536427 0.50714599 0.56292914 0.48693466 0.52350012 0.59002333 0.56285710 0.55326308 0.62837872 0.77504234 0.52325097 0.66921727 0.71083170 0.51440365 0.61466539 0.69168598 0.55286056 0.55013413 0.76638958 0.37333112 0.66115192 0.79032119 0.34299821 0.52473531 0.42746767 0.22001696 0.60162595 0.44546251 0.17132813 0.56124641 0.24423906 0.37643921 0.50442836 0.33306568 0.35855365 0.64876936 0.33203727 0.41444159 0.64330149 0.25448734 0.28884494 0.69381612 0.41292023 0.29617951 0.68349797 0.37508119 0.19846599 0.49519398 0.27502968 0.18740100 0.53479892 0.21640827 0.19440210 position of ions in cartesian coordinates (Angst): 11.08529340 11.52134900 6.17740110 10.95781920 9.28235920 8.35630665 13.78188300 10.05351080 5.89615965 18.67927290 12.34343980 5.26412130 17.68187880 10.44269060 7.55858625 19.00862850 14.44508560 7.57645935 10.39187610 10.98642820 7.83177495 12.92309670 11.71577320 6.11210670 7.23062970 11.04463540 8.34859875 5.96654070 9.31355740 10.47369180 6.65607690 8.12608160 7.73465685 17.40810810 11.09717660 5.83087680 18.47441130 14.10490660 5.81910015 17.17180800 8.58692200 3.73240155 16.23521670 5.89745680 4.72618950 19.18129650 6.51797100 4.75454355 10.78660200 12.12075180 8.97738615 8.74612170 10.95297440 7.72923585 13.32069930 12.43385060 7.58148105 13.29694500 12.77054300 4.88262375 15.97371510 11.94729340 5.75193675 17.36892600 9.80583640 4.82292540 16.82572590 14.41437200 5.64626325 19.29771330 15.09210880 4.77020640 6.64015590 9.48053600 8.86154535 6.47391420 8.55231460 6.07910940 4.45257060 10.09370820 10.77607995 17.55053880 7.02718320 4.37630130 20.41684350 7.44358040 3.98616765 15.52361310 5.03888880 3.42522150 10.79225820 10.80449780 5.39206515 10.62376380 12.48618180 5.92068495 11.68109400 12.48808640 8.82922095 10.69885410 8.50935120 7.61543520 10.48665000 9.00488380 9.31177320 12.04725780 9.25694260 8.50443060 14.85380250 10.23220200 5.85088425 13.52075040 9.58367120 4.92329400 13.60917630 9.34796240 6.73176210 14.24480580 12.70331920 7.69528260 14.23426980 12.77289220 4.63874325 7.17812370 11.92602760 9.55325010 6.36236370 11.60434860 7.27495185 5.76542040 7.85243780 10.68776295 6.91256940 9.89836000 11.46364365 7.95432150 7.39518220 7.82272455 5.52816780 7.23441600 8.13380730 7.28382450 8.84348640 5.53802775 5.63297700 9.01949800 5.74587030 4.42962660 11.08608420 11.00049405 3.61128810 9.81883340 10.27201260 19.67683050 11.97630420 5.54465175 18.61703760 12.34910000 4.16194500 16.05518280 12.91885660 5.68869645 18.64191990 9.90728540 7.60718985 16.88787420 9.73869320 7.85250180 17.70069990 11.25714200 8.29894620 18.85136160 15.50084680 7.84876455 20.07651810 14.21663400 7.71605475 18.43996170 13.83371960 8.29290840 16.50402390 15.32779160 5.59996680 19.83455760 15.80642380 5.14497315 15.74205930 8.54935340 3.30025440 18.04877850 8.90925020 2.56992195 16.83739230 4.88478120 5.64658815 15.13285080 6.66131360 5.37830475 19.46308080 6.64074540 6.21662385 19.29904470 5.08974680 4.33267410 20.81448360 8.25840460 4.44269265 20.50493910 7.50162380 2.97698985 14.85581940 5.50059360 2.81101500 16.04396760 4.32816540 2.91603150 -------------------------------------------------------------------------------------------------------- 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 1508463. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2394 Maximum index for augmentation-charges 4247 (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 : 306 total energy-change (2. order) : 0.1630001E+04 (-0.4228119E+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 = 16499.76638388 -Hartree energ DENC = -22014.27024303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41906782 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02478852 eigenvalues EBANDS = -925.78937670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1630.00057267 eV energy without entropy = 1629.97578415 energy(sigma->0) = 1629.99230983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326357E+04 (-0.1248139E+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 = 16499.76638388 -Hartree energ DENC = -22014.27024303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41906782 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06831986 eigenvalues EBANDS = -2252.05334005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.64350094 eV energy without entropy = 303.71182080 energy(sigma->0) = 303.66627423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6587860E+03 (-0.6520273E+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 = 16499.76638388 -Hartree energ DENC = -22014.27024303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41906782 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01952989 eigenvalues EBANDS = -2910.92718787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.14249712 eV energy without entropy = -355.16202701 energy(sigma->0) = -355.14900708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7782676E+02 (-0.7754283E+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 = 16499.76638388 -Hartree energ DENC = -22014.27024303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41906782 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03397884 eigenvalues EBANDS = -2988.76839280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.96925311 eV energy without entropy = -433.00323195 energy(sigma->0) = -432.98057939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1767249E+01 (-0.1764012E+01) number of electron 184.0000053 magnetization augmentation part 8.2975050 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44204E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22014.27024303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41906782 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03429519 eigenvalues EBANDS = -2990.53595862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.73650257 eV energy without entropy = -434.77079776 energy(sigma->0) = -434.74793430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4586225E+02 (-0.1480726E+02) number of electron 184.0000043 magnetization augmentation part 6.4210240 magnetization Broyden mixing: rms(total) = 0.20782E+01 rms(broyden)= 0.20774E+01 rms(prec ) = 0.21161E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 1.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22439.39053515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.64623338 PAW double counting = 10131.24886482 -9985.77084858 entropy T*S EENTRO = 0.04471442 eigenvalues EBANDS = -2539.66077529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.87425692 eV energy without entropy = -388.91897134 energy(sigma->0) = -388.88916173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3490245E+01 (-0.1263431E+01) number of electron 184.0000040 magnetization augmentation part 6.1210994 magnetization Broyden mixing: rms(total) = 0.10385E+01 rms(broyden)= 0.10382E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 1.2902 1.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22581.46511173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.88548832 PAW double counting = 15065.93898346 -14921.22161023 entropy T*S EENTRO = 0.05257043 eigenvalues EBANDS = -2401.58242118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.38401144 eV energy without entropy = -385.43658187 energy(sigma->0) = -385.40153492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1416108E+01 (-0.3300408E+00) number of electron 184.0000042 magnetization augmentation part 6.2190897 magnetization Broyden mixing: rms(total) = 0.42996E+00 rms(broyden)= 0.42990E+00 rms(prec ) = 0.44885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 2.2524 1.0705 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22652.40623558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.80496875 PAW double counting = 17276.22416573 -17131.72014341 entropy T*S EENTRO = 0.01852331 eigenvalues EBANDS = -2332.89727202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.96790374 eV energy without entropy = -383.98642705 energy(sigma->0) = -383.97407818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5768290E+00 (-0.6954922E-01) number of electron 184.0000041 magnetization augmentation part 6.1903426 magnetization Broyden mixing: rms(total) = 0.98560E-01 rms(broyden)= 0.98480E-01 rms(prec ) = 0.11886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 2.2852 1.0101 1.0101 1.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22733.93265039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93282040 PAW double counting = 18940.72689227 -18796.53437320 entropy T*S EENTRO = 0.02622726 eigenvalues EBANDS = -2254.61808055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39107473 eV energy without entropy = -383.41730199 energy(sigma->0) = -383.39981715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5865370E-01 (-0.1800094E-01) number of electron 184.0000040 magnetization augmentation part 6.1783380 magnetization Broyden mixing: rms(total) = 0.83375E-01 rms(broyden)= 0.83224E-01 rms(prec ) = 0.99432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 2.2835 1.2677 0.9575 0.9575 0.6824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22756.37242210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54862492 PAW double counting = 19033.15683195 -18888.92675842 entropy T*S EENTRO = 0.02634275 eigenvalues EBANDS = -2232.77312961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33242103 eV energy without entropy = -383.35876378 energy(sigma->0) = -383.34120195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1734319E-01 (-0.1107862E-01) number of electron 184.0000041 magnetization augmentation part 6.1763395 magnetization Broyden mixing: rms(total) = 0.59870E-01 rms(broyden)= 0.59731E-01 rms(prec ) = 0.76051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 2.1037 1.8561 1.1192 1.1192 0.8774 0.4789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22764.55332038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69831468 PAW double counting = 19037.16177999 -18892.89985041 entropy T*S EENTRO = 0.02623899 eigenvalues EBANDS = -2224.75633019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31507784 eV energy without entropy = -383.34131683 energy(sigma->0) = -383.32382417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2840334E-01 (-0.1962815E-02) number of electron 184.0000041 magnetization augmentation part 6.1787504 magnetization Broyden mixing: rms(total) = 0.33525E-01 rms(broyden)= 0.33517E-01 rms(prec ) = 0.48712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.5638 2.5638 1.0736 1.0736 0.9173 0.8032 0.5516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22783.54365081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00048282 PAW double counting = 19012.78052644 -18868.44697923 entropy T*S EENTRO = 0.02580693 eigenvalues EBANDS = -2206.11095013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28667450 eV energy without entropy = -383.31248143 energy(sigma->0) = -383.29527681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1565690E-01 (-0.3010277E-02) number of electron 184.0000040 magnetization augmentation part 6.1747505 magnetization Broyden mixing: rms(total) = 0.25634E-01 rms(broyden)= 0.25541E-01 rms(prec ) = 0.34931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 2.6317 2.6317 1.0894 1.0894 1.0111 1.0111 0.6329 0.6329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22805.80332189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38697389 PAW double counting = 18999.74898807 -18855.37100796 entropy T*S EENTRO = 0.02472270 eigenvalues EBANDS = -2184.26546188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27101760 eV energy without entropy = -383.29574030 energy(sigma->0) = -383.27925850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7044096E-02 (-0.2675664E-02) number of electron 184.0000040 magnetization augmentation part 6.1701389 magnetization Broyden mixing: rms(total) = 0.20730E-01 rms(broyden)= 0.20660E-01 rms(prec ) = 0.27258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 3.2579 2.5102 1.1864 1.1864 0.9823 0.9823 0.9333 0.6193 0.6193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22816.31664366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50653375 PAW double counting = 18977.77898119 -18833.39856335 entropy T*S EENTRO = 0.02633169 eigenvalues EBANDS = -2173.88279081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27806170 eV energy without entropy = -383.30439339 energy(sigma->0) = -383.28683893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4885995E-02 (-0.4675428E-03) number of electron 184.0000040 magnetization augmentation part 6.1705421 magnetization Broyden mixing: rms(total) = 0.14368E-01 rms(broyden)= 0.14364E-01 rms(prec ) = 0.19067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 3.6489 2.4397 1.9451 0.9228 0.9228 1.1173 1.1173 0.9552 0.6297 0.6297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22825.27823214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59892317 PAW double counting = 18961.90339532 -18817.50792355 entropy T*S EENTRO = 0.02601020 eigenvalues EBANDS = -2165.03321018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28294769 eV energy without entropy = -383.30895789 energy(sigma->0) = -383.29161776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1215627E-01 (-0.3821269E-03) number of electron 184.0000040 magnetization augmentation part 6.1699141 magnetization Broyden mixing: rms(total) = 0.75447E-02 rms(broyden)= 0.75357E-02 rms(prec ) = 0.10706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5600 4.8904 2.4541 2.4541 1.1239 1.0729 1.0729 0.9611 0.9611 0.8765 0.6468 0.6468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22833.68184198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66514077 PAW double counting = 18955.64434320 -18811.24941446 entropy T*S EENTRO = 0.02579289 eigenvalues EBANDS = -2156.70721386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29510396 eV energy without entropy = -383.32089685 energy(sigma->0) = -383.30370159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1121827E-01 (-0.3540862E-03) number of electron 184.0000040 magnetization augmentation part 6.1707199 magnetization Broyden mixing: rms(total) = 0.78342E-02 rms(broyden)= 0.78066E-02 rms(prec ) = 0.91742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6049 5.6623 2.5947 2.4850 1.1410 1.1410 1.0624 0.9591 0.9591 1.0048 1.0048 0.6222 0.6222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22839.51137017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67901823 PAW double counting = 18948.17627633 -18803.77428363 entropy T*S EENTRO = 0.02545978 eigenvalues EBANDS = -2150.90951225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30632224 eV energy without entropy = -383.33178201 energy(sigma->0) = -383.31480883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6919144E-02 (-0.1230257E-03) number of electron 184.0000040 magnetization augmentation part 6.1708461 magnetization Broyden mixing: rms(total) = 0.40409E-02 rms(broyden)= 0.40310E-02 rms(prec ) = 0.49649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 5.6986 2.7542 2.4675 1.2919 1.2919 1.0084 1.0084 1.0838 1.0838 1.0393 0.6274 0.6274 0.7749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22841.26401918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67496854 PAW double counting = 18949.24007092 -18804.83602755 entropy T*S EENTRO = 0.02570384 eigenvalues EBANDS = -2149.16202742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31324138 eV energy without entropy = -383.33894522 energy(sigma->0) = -383.32180933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5594142E-02 (-0.4043856E-04) number of electron 184.0000040 magnetization augmentation part 6.1701486 magnetization Broyden mixing: rms(total) = 0.24463E-02 rms(broyden)= 0.24435E-02 rms(prec ) = 0.32337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6880 6.6788 3.1440 2.1920 2.1920 1.0397 1.0397 1.2154 1.2154 0.9638 0.9638 0.6260 0.6260 0.8679 0.8679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22841.86459818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67014483 PAW double counting = 18955.57437758 -18811.17143460 entropy T*S EENTRO = 0.02568582 eigenvalues EBANDS = -2148.56110046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31883552 eV energy without entropy = -383.34452135 energy(sigma->0) = -383.32739746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4878069E-02 (-0.2387443E-04) number of electron 184.0000040 magnetization augmentation part 6.1702943 magnetization Broyden mixing: rms(total) = 0.17456E-02 rms(broyden)= 0.17451E-02 rms(prec ) = 0.21990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7267 7.0661 3.5245 2.3452 2.3452 1.0907 1.0907 1.2476 1.1224 1.1224 0.9578 0.9578 0.8889 0.8889 0.6258 0.6258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.47197001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65752504 PAW double counting = 18958.00259055 -18813.59768817 entropy T*S EENTRO = 0.02568944 eigenvalues EBANDS = -2147.94794991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32371359 eV energy without entropy = -383.34940303 energy(sigma->0) = -383.33227674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2537985E-02 (-0.1486947E-04) number of electron 184.0000040 magnetization augmentation part 6.1702263 magnetization Broyden mixing: rms(total) = 0.14483E-02 rms(broyden)= 0.14476E-02 rms(prec ) = 0.17258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7283 7.3842 3.7334 2.3975 2.3975 1.2910 1.2910 1.0836 1.0836 1.0683 1.0683 0.9413 0.9413 0.6259 0.6259 0.8847 0.8359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.71719843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65503533 PAW double counting = 18959.18121935 -18814.77645503 entropy T*S EENTRO = 0.02568636 eigenvalues EBANDS = -2147.70262864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32625158 eV energy without entropy = -383.35193794 energy(sigma->0) = -383.33481370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1234855E-02 (-0.5099034E-05) number of electron 184.0000040 magnetization augmentation part 6.1701781 magnetization Broyden mixing: rms(total) = 0.76296E-03 rms(broyden)= 0.76180E-03 rms(prec ) = 0.97441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7979 7.8726 4.2360 2.5244 2.5244 1.5194 1.5194 1.1008 1.1008 1.1154 1.1154 0.9614 0.9614 1.0514 0.6260 0.6260 0.8549 0.8549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.79827650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65327673 PAW double counting = 18958.80994403 -18814.40527949 entropy T*S EENTRO = 0.02564423 eigenvalues EBANDS = -2147.62088491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32748643 eV energy without entropy = -383.35313066 energy(sigma->0) = -383.33603451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.8888955E-03 (-0.4106143E-05) number of electron 184.0000040 magnetization augmentation part 6.1702578 magnetization Broyden mixing: rms(total) = 0.43656E-03 rms(broyden)= 0.43475E-03 rms(prec ) = 0.57127E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8258 8.1706 4.8562 2.6642 2.4432 1.8935 1.3111 1.3111 1.1014 1.1014 0.9929 0.9929 1.0555 1.0555 0.6260 0.6260 0.8942 0.8942 0.8734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.82730521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65076889 PAW double counting = 18958.51911077 -18814.11418726 entropy T*S EENTRO = 0.02561648 eigenvalues EBANDS = -2147.59046847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32837533 eV energy without entropy = -383.35399181 energy(sigma->0) = -383.33691416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3775826E-03 (-0.1421049E-05) number of electron 184.0000040 magnetization augmentation part 6.1701918 magnetization Broyden mixing: rms(total) = 0.42276E-03 rms(broyden)= 0.42251E-03 rms(prec ) = 0.49729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8122 8.3039 4.9250 2.7017 2.5572 1.9393 1.2155 1.2155 1.1323 1.1323 1.1869 1.1869 0.9631 0.9631 0.6260 0.6260 1.0051 1.0051 0.8732 0.8732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.85669765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65166476 PAW double counting = 18958.33381365 -18813.92922822 entropy T*S EENTRO = 0.02560398 eigenvalues EBANDS = -2147.56199891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32875291 eV energy without entropy = -383.35435689 energy(sigma->0) = -383.33728757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1544920E-03 (-0.5080740E-06) number of electron 184.0000040 magnetization augmentation part 6.1701940 magnetization Broyden mixing: rms(total) = 0.22328E-03 rms(broyden)= 0.22307E-03 rms(prec ) = 0.28700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8486 8.3388 5.3930 2.9195 2.4941 1.8803 1.7397 1.4016 1.1085 1.1085 1.2207 1.2207 1.1399 1.1399 0.9658 0.9658 0.6260 0.6260 0.9236 0.8798 0.8798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.85648678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65145427 PAW double counting = 18957.82946853 -18813.42475890 entropy T*S EENTRO = 0.02560893 eigenvalues EBANDS = -2147.56228293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32890740 eV energy without entropy = -383.35451633 energy(sigma->0) = -383.33744371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1477596E-03 (-0.6456354E-06) number of electron 184.0000040 magnetization augmentation part 6.1701995 magnetization Broyden mixing: rms(total) = 0.20884E-03 rms(broyden)= 0.20841E-03 rms(prec ) = 0.23536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8642 8.5307 5.7640 3.2742 2.5894 2.2697 1.8619 1.1775 1.1775 1.1416 1.1416 1.2157 1.2157 0.9514 0.9514 0.6260 0.6260 1.0008 1.0008 0.9107 0.8605 0.8605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.84791696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65131195 PAW double counting = 18957.73875778 -18813.33404117 entropy T*S EENTRO = 0.02561113 eigenvalues EBANDS = -2147.57086738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32905516 eV energy without entropy = -383.35466629 energy(sigma->0) = -383.33759221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4133095E-04 (-0.2185130E-06) number of electron 184.0000040 magnetization augmentation part 6.1702037 magnetization Broyden mixing: rms(total) = 0.15288E-03 rms(broyden)= 0.15284E-03 rms(prec ) = 0.17087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8511 8.5210 6.0179 3.4622 2.4108 2.4108 1.3545 1.3545 1.4123 1.4123 1.0895 1.0895 0.6260 0.6260 0.9514 0.9514 1.0251 1.0251 1.1540 1.1540 0.8873 0.8873 0.9004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.84931951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65125974 PAW double counting = 18957.74631087 -18813.34159914 entropy T*S EENTRO = 0.02560533 eigenvalues EBANDS = -2147.56944325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32909649 eV energy without entropy = -383.35470183 energy(sigma->0) = -383.33763160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1826243E-04 (-0.1389990E-06) number of electron 184.0000040 magnetization augmentation part 6.1702067 magnetization Broyden mixing: rms(total) = 0.87840E-04 rms(broyden)= 0.87711E-04 rms(prec ) = 0.10386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8830 8.6537 6.3164 3.8009 2.5876 2.3307 1.7805 1.2799 1.2799 1.0973 1.0973 1.4114 0.9696 0.9696 1.0918 1.0918 1.2145 1.2145 1.2092 0.6260 0.6260 0.8803 0.8803 0.8999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.84846452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65135155 PAW double counting = 18957.80322775 -18813.39853876 entropy T*S EENTRO = 0.02560296 eigenvalues EBANDS = -2147.57038321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32911476 eV energy without entropy = -383.35471771 energy(sigma->0) = -383.33764907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2264584E-04 (-0.9247972E-07) number of electron 184.0000040 magnetization augmentation part 6.1702004 magnetization Broyden mixing: rms(total) = 0.85318E-04 rms(broyden)= 0.85255E-04 rms(prec ) = 0.94260E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8948 8.8390 6.5170 4.1801 2.5908 2.3989 2.1451 1.2652 1.2652 1.4481 1.4481 1.0735 1.0735 1.2229 1.2229 1.0447 1.0447 0.9695 0.9695 0.6260 0.6260 0.8897 0.8897 0.8816 0.8445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.85190545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65141815 PAW double counting = 18957.83945769 -18813.43479419 entropy T*S EENTRO = 0.02560510 eigenvalues EBANDS = -2147.56700817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32913740 eV energy without entropy = -383.35474250 energy(sigma->0) = -383.33767243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7218820E-05 (-0.3922723E-07) number of electron 184.0000040 magnetization augmentation part 6.1702004 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16499.76638388 -Hartree energ DENC = -22842.85384723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65146209 PAW double counting = 18957.87121419 -18813.46654891 entropy T*S EENTRO = 0.02560206 eigenvalues EBANDS = -2147.56511630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32914462 eV energy without entropy = -383.35474668 energy(sigma->0) = -383.33767864 -------------------------------------------------------------------------------------------------------- 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 -57.1080 2 -57.1777 3 -57.1593 4 -58.0464 5 -57.9647 6 -58.4051 7 -92.7990 8 -92.8740 9 -93.0004 10 -92.7724 11 -92.7410 12 -93.6532 13 -94.0142 14 -93.5415 15 -93.2072 16 -93.2710 17 -79.1236 18 -79.5747 19 -79.8541 20 -79.5355 21 -79.9672 22 -80.2512 23 -81.0522 24 -80.6560 25 -71.8810 26 -72.1067 27 -72.2587 28 -72.3474 29 -72.7630 30 -72.6483 31 -41.2591 32 -41.1918 33 -43.2328 34 -40.9830 35 -40.9563 36 -41.0249 37 -41.0238 38 -40.9561 39 -40.9913 40 -44.2280 41 -43.9194 42 -39.7848 43 -39.6959 44 -39.8171 45 -39.8016 46 -39.7164 47 -39.7655 48 -42.8381 49 -42.8458 50 -42.9579 51 -42.9704 52 -42.1852 53 -42.1292 54 -44.0409 55 -41.7626 56 -41.6938 57 -41.7909 58 -42.2167 59 -42.1867 60 -42.1739 61 -45.3322 62 -45.0749 63 -40.2778 64 -40.2282 65 -40.2427 66 -40.2066 67 -40.2009 68 -40.2094 69 -43.4998 70 -43.4739 71 -43.3246 72 -43.3516 E-fermi : -5.1103 XC(G=0): -1.0247 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5764 2.00000 2 -24.9690 2.00000 3 -24.6096 2.00000 4 -24.3803 2.00000 5 -24.1069 2.00000 6 -23.8805 2.00000 7 -23.7937 2.00000 8 -23.3365 2.00000 9 -20.9495 2.00000 10 -20.7660 2.00000 11 -20.4327 2.00000 12 -20.2590 2.00000 13 -19.9837 2.00000 14 -19.4483 2.00000 15 -17.7079 2.00000 16 -17.2124 2.00000 17 -16.8150 2.00000 18 -16.7215 2.00000 19 -16.1788 2.00000 20 -15.9024 2.00000 21 -14.3280 2.00000 22 -13.9007 2.00000 23 -13.3925 2.00000 24 -13.1963 2.00000 25 -13.1323 2.00000 26 -12.8052 2.00000 27 -12.7169 2.00000 28 -12.6948 2.00000 29 -12.2699 2.00000 30 -12.0749 2.00000 31 -11.9107 2.00000 32 -11.7652 2.00000 33 -11.7496 2.00000 34 -11.4215 2.00000 35 -11.3309 2.00000 36 -11.2487 2.00000 37 -11.0472 2.00000 38 -10.6873 2.00000 39 -10.4923 2.00000 40 -10.3189 2.00000 41 -10.2685 2.00000 42 -10.1640 2.00000 43 -10.0083 2.00000 44 -9.9088 2.00000 45 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-0.00000 98 -0.2296 -0.00000 99 -0.0839 -0.00000 100 0.0377 -0.00000 101 0.0674 -0.00000 102 0.0823 -0.00000 103 0.1381 -0.00000 104 0.2551 0.00000 105 0.3043 0.00000 106 0.3461 0.00000 107 0.3914 0.00000 108 0.4644 0.00000 109 0.5046 0.00000 110 0.5285 0.00000 111 0.5529 0.00000 112 0.6226 0.00000 113 0.6337 0.00000 114 0.6959 0.00000 115 0.7032 0.00000 116 0.7387 0.00000 117 0.7645 0.00000 118 0.8148 0.00000 119 0.8473 0.00000 120 0.8726 0.00000 121 0.8873 0.00000 122 0.9133 0.00000 123 0.9635 0.00000 124 0.9675 0.00000 125 0.9790 0.00000 126 1.0262 0.00000 127 1.0469 0.00000 128 1.0728 0.00000 129 1.1065 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.152 13.498 0.001 -0.003 -0.002 -0.002 0.009 0.005 13.498 17.948 0.001 -0.004 -0.002 -0.003 0.012 0.006 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4533.24122 5924.93548 6041.57733 1557.59928 983.16842 -2201.11519 Hartree 6285.65427 7980.10780 8577.08307 1298.48077 812.83610 -2020.13497 E(xc) -723.35114 -724.06214 -725.38863 0.72951 0.40659 -0.21159 Local -12753.87087-15881.39576-16654.06347 -2831.03327 -1768.62436 4225.67230 n-local -66.77079 -62.71385 -66.66683 0.54783 0.32721 0.63794 augment 8.39953 9.73898 13.56921 -1.28623 -1.10210 -0.10821 Kinetic 2696.95176 2729.44960 2789.36560 -22.46451 -27.25459 -4.85717 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.9832842 -11.1771585 -11.7609687 2.5733729 -0.2427329 -0.1168767 in kB -1.2431622 -1.9897544 -2.0936842 0.4581111 -0.0432112 -0.0208064 external PRESSURE = -1.7755336 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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7.83177 -0.030781 0.023504 0.129313 12.92310 11.71577 6.11211 0.173143 -0.272954 0.004912 7.23063 11.04464 8.34860 0.042394 -0.143996 0.001231 5.96654 9.31356 10.47369 -0.023454 0.060728 -0.073590 6.65608 8.12608 7.73466 -0.014448 0.082930 0.004087 17.40811 11.09718 5.83088 -0.303333 0.239649 0.037112 18.47441 14.10491 5.81910 0.081880 0.050153 -0.004452 17.17181 8.58692 3.73240 0.014943 0.170869 0.026601 16.23522 5.89746 4.72619 0.131921 0.169507 0.216544 19.18130 6.51797 4.75454 0.184242 0.031088 -0.019006 10.78660 12.12075 8.97739 -0.038911 -0.059738 -0.037378 8.74612 10.95297 7.72924 -0.180654 0.035889 0.025679 13.32070 12.43385 7.58148 -0.108983 -0.059982 0.139614 13.29695 12.77054 4.88262 -0.240673 -0.009516 -0.086372 15.97372 11.94729 5.75194 -0.038602 -0.642080 0.072594 17.36893 9.80584 4.82293 -0.018821 0.025032 -0.033649 16.82573 14.41437 5.64626 0.127052 0.122891 -0.000235 19.29771 15.09211 4.77021 0.047762 0.081159 -0.030513 6.64016 9.48054 8.86155 0.026481 0.030340 -0.011167 6.47391 8.55231 6.07911 -0.031811 -0.003331 -0.018134 4.45257 10.09371 10.77608 -0.007980 -0.017788 0.011752 17.55054 7.02718 4.37630 -0.189008 -0.066899 0.009625 20.41684 7.44358 3.98617 -0.101088 -0.075235 0.101434 15.52361 5.03889 3.42522 -0.065296 -0.058544 -0.197360 10.79226 10.80450 5.39207 -0.020885 -0.001393 0.004494 10.62376 12.48618 5.92068 -0.089129 0.099337 -0.017129 11.68109 12.48809 8.82922 0.054120 0.017770 -0.005676 10.69885 8.50935 7.61544 -0.005759 0.024375 0.016625 10.48665 9.00488 9.31177 -0.012285 0.011341 -0.007362 12.04726 9.25694 8.50443 0.016639 0.002924 0.013743 14.85380 10.23220 5.85088 0.028201 -0.081307 0.027610 13.52075 9.58367 4.92329 -0.151664 0.026114 0.394038 13.60918 9.34796 6.73176 -0.210633 0.107803 -0.292027 14.24481 12.70332 7.69528 0.081664 -0.062481 -0.030648 14.23427 12.77289 4.63874 0.141062 -0.135352 -0.106602 7.17812 11.92603 9.55325 0.011570 0.028688 0.005079 6.36236 11.60435 7.27495 0.006521 0.023079 -0.018520 5.76542 7.85244 10.68776 0.010453 -0.012528 0.003780 6.91257 9.89836 11.46364 0.005280 0.001776 0.014255 7.95432 7.39518 7.82272 0.005542 -0.012582 -0.009183 5.52817 7.23442 8.13381 -0.008023 -0.005942 0.005105 7.28382 8.84349 5.53803 0.001830 0.010023 0.003200 5.63298 9.01950 5.74587 0.042909 -0.015296 0.018907 4.42963 11.08608 11.00049 0.004661 -0.010651 -0.007273 3.61129 9.81883 10.27201 0.038841 0.008290 0.016986 19.67683 11.97630 5.54465 0.198998 0.099254 -0.091552 18.61704 12.34910 4.16194 0.113672 0.014501 -0.028169 16.05518 12.91886 5.68870 0.339595 0.459037 -0.018257 18.64192 9.90729 7.60719 0.011021 -0.028093 0.074363 16.88787 9.73869 7.85250 0.014516 0.028620 -0.051444 17.70070 11.25714 8.29895 0.023008 -0.017610 0.002635 18.85136 15.50085 7.84876 -0.001454 -0.005941 0.001914 20.07652 14.21663 7.71605 -0.000918 0.000541 0.010522 18.43996 13.83372 8.29291 -0.004497 -0.002371 0.001686 16.50402 15.32779 5.59997 0.023088 0.031312 -0.009908 19.83456 15.80642 5.14497 0.008460 0.026091 -0.013314 15.74206 8.54935 3.30025 0.020861 -0.002676 0.023905 18.04878 8.90925 2.56992 -0.008259 -0.006762 0.006287 16.83739 4.88478 5.64659 -0.019742 0.015931 -0.026203 15.13285 6.66131 5.37830 0.025921 -0.019331 -0.031944 19.46308 6.64075 6.21662 -0.007582 0.001310 -0.000019 19.29904 5.08975 4.33267 -0.005574 0.007079 -0.002573 20.81448 8.25840 4.44269 0.018011 0.015150 -0.000924 20.50494 7.50162 2.97699 0.011964 0.015828 -0.067803 14.85582 5.50059 2.81102 -0.004352 -0.012202 0.023965 16.04397 4.32817 2.91603 0.003685 -0.008477 0.013558 ----------------------------------------------------------------------------------- total drift: 0.017037 -0.000697 -0.016296 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3291446205 eV energy without entropy= -383.3547466830 energy(sigma->0) = -383.33767864 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.502 0.013 2.188 2 0.672 1.504 0.017 2.193 3 0.672 1.501 0.017 2.191 4 0.672 1.501 0.013 2.186 5 0.671 1.505 0.017 2.193 6 0.671 1.506 0.017 2.194 7 0.667 0.959 0.333 1.960 8 0.673 0.960 0.316 1.949 9 0.673 0.963 0.273 1.909 10 0.678 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.959 0.337 1.960 13 0.672 0.960 0.317 1.949 14 0.671 0.962 0.275 1.908 15 0.678 0.982 0.236 1.897 16 0.679 0.979 0.239 1.897 17 1.245 2.945 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.243 2.948 0.010 4.201 20 1.246 2.945 0.011 4.202 21 1.243 2.967 0.010 4.219 22 1.230 2.986 0.004 4.219 23 1.239 2.962 0.009 4.210 24 1.245 2.946 0.011 4.202 25 0.975 2.188 0.006 3.169 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.209 28 0.974 2.196 0.006 3.177 29 0.959 2.242 0.014 3.216 30 0.964 2.238 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.159 0.002 0.000 0.162 33 0.150 0.006 0.000 0.156 34 0.161 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.165 0.002 0.000 0.167 38 0.159 0.002 0.000 0.162 39 0.160 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.162 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.09 55.83 3.04 91.95 total amount of memory used by VASP MPI-rank0 1508463. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 314.314 User time (sec): 309.287 System time (sec): 5.027 Elapsed time (sec): 314.417 Maximum memory used (kb): 2877168. Average memory used (kb): N/A Minor page faults: 236326 Major page faults: 0 Voluntary context switches: 3515