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 01:10:19 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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 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) 0.202494760 0.529200650 0.305656210 0.254479980 0.399028020 0.256818570 0.124271770 0.457970970 0.206922050 0.657678060 0.636644590 0.507015380 0.561078220 0.578929110 0.508184520 0.607744650 0.773749220 0.506891480 0.256424090 0.492204050 0.263845020 0.155810350 0.537672190 0.224651590 0.347909010 0.541411000 0.339870100 0.437099840 0.476924120 0.340704100 0.362280660 0.424285710 0.464296870 0.618185860 0.572815230 0.459116290 0.655320660 0.723279650 0.462140460 0.648517890 0.420196320 0.455513420 0.583599730 0.318790480 0.385109810 0.578507710 0.364672500 0.580071740 0.269042480 0.525351120 0.166061900 0.296438350 0.512415930 0.334767330 0.180320780 0.563453820 0.130363310 0.120480610 0.598817980 0.251615370 0.615948220 0.581063710 0.349455860 0.637922480 0.498063140 0.483427180 0.651089800 0.712511290 0.351671340 0.702906140 0.764682370 0.477816030 0.382666970 0.478511800 0.381531370 0.333137270 0.462084610 0.549715410 0.459072070 0.556638080 0.346894410 0.603164990 0.367998510 0.473616180 0.613692890 0.383431010 0.667074250 0.618646370 0.256099550 0.347818040 0.190896660 0.500571810 0.364126360 0.210353050 0.580025190 0.329824990 0.243506880 0.545423700 0.135288240 0.249324140 0.376034090 0.322651010 0.286196180 0.379985870 0.230058420 0.227704530 0.381918900 0.212140700 0.097753980 0.464159040 0.156866620 0.108738340 0.440222140 0.269109200 0.146680140 0.418164110 0.183305560 0.161827670 0.586598930 0.087193910 0.092090930 0.586460520 0.277663530 0.364291630 0.561375040 0.250033380 0.346769660 0.600227220 0.400934880 0.461085080 0.424513600 0.393257820 0.439190440 0.459616700 0.243923810 0.330788370 0.375134300 0.424059750 0.401735750 0.390036670 0.503619490 0.301518110 0.478577080 0.538799270 0.349130690 0.492489910 0.593725130 0.481922020 0.571597620 0.300893170 0.464921670 0.578827290 0.406799610 0.653562120 0.638182390 0.580100250 0.691747860 0.617876490 0.494569590 0.628222070 0.623443510 0.327620800 0.561227770 0.568985650 0.580325950 0.539001710 0.541994460 0.476391830 0.546647070 0.628884040 0.497325490 0.606986850 0.824176160 0.477492000 0.609799890 0.779261990 0.579839360 0.575678150 0.749581230 0.491697940 0.659067160 0.749931440 0.313724730 0.703289170 0.799696830 0.522458740 0.660047320 0.415114400 0.358752570 0.687700450 0.399780650 0.510314060 0.541838460 0.286787220 0.417959190 0.575449730 0.361635120 0.305510130 0.541294010 0.414052810 0.586300660 0.561304080 0.295230420 0.591798180 0.620284820 0.432035210 0.681981400 0.640728210 0.354345270 0.680168180 0.643255490 0.267151060 0.303533680 0.628186890 0.218300130 0.389032990 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) 0.20249476 0.52920065 0.30565621 0.25447998 0.39902802 0.25681857 0.12427177 0.45797097 0.20692205 0.65767806 0.63664459 0.50701538 0.56107822 0.57892911 0.50818452 0.60774465 0.77374922 0.50689148 0.25642409 0.49220405 0.26384502 0.15581035 0.53767219 0.22465159 0.34790901 0.54141100 0.33987010 0.43709984 0.47692412 0.34070410 0.36228066 0.42428571 0.46429687 0.61818586 0.57281523 0.45911629 0.65532066 0.72327965 0.46214046 0.64851789 0.42019632 0.45551342 0.58359973 0.31879048 0.38510981 0.57850771 0.36467250 0.58007174 0.26904248 0.52535112 0.16606190 0.29643835 0.51241593 0.33476733 0.18032078 0.56345382 0.13036331 0.12048061 0.59881798 0.25161537 0.61594822 0.58106371 0.34945586 0.63792248 0.49806314 0.48342718 0.65108980 0.71251129 0.35167134 0.70290614 0.76468237 0.47781603 0.38266697 0.47851180 0.38153137 0.33313727 0.46208461 0.54971541 0.45907207 0.55663808 0.34689441 0.60316499 0.36799851 0.47361618 0.61369289 0.38343101 0.66707425 0.61864637 0.25609955 0.34781804 0.19089666 0.50057181 0.36412636 0.21035305 0.58002519 0.32982499 0.24350688 0.54542370 0.13528824 0.24932414 0.37603409 0.32265101 0.28619618 0.37998587 0.23005842 0.22770453 0.38191890 0.21214070 0.09775398 0.46415904 0.15686662 0.10873834 0.44022214 0.26910920 0.14668014 0.41816411 0.18330556 0.16182767 0.58659893 0.08719391 0.09209093 0.58646052 0.27766353 0.36429163 0.56137504 0.25003338 0.34676966 0.60022722 0.40093488 0.46108508 0.42451360 0.39325782 0.43919044 0.45961670 0.24392381 0.33078837 0.37513430 0.42405975 0.40173575 0.39003667 0.50361949 0.30151811 0.47857708 0.53879927 0.34913069 0.49248991 0.59372513 0.48192202 0.57159762 0.30089317 0.46492167 0.57882729 0.40679961 0.65356212 0.63818239 0.58010025 0.69174786 0.61787649 0.49456959 0.62822207 0.62344351 0.32762080 0.56122777 0.56898565 0.58032595 0.53900171 0.54199446 0.47639183 0.54664707 0.62888404 0.49732549 0.60698685 0.82417616 0.47749200 0.60979989 0.77926199 0.57983936 0.57567815 0.74958123 0.49169794 0.65906716 0.74993144 0.31372473 0.70328917 0.79969683 0.52245874 0.66004732 0.41511440 0.35875257 0.68770045 0.39978065 0.51031406 0.54183846 0.28678722 0.41795919 0.57544973 0.36163512 0.30551013 0.54129401 0.41405281 0.58630066 0.56130408 0.29523042 0.59179818 0.62028482 0.43203521 0.68198140 0.64072821 0.35434527 0.68016818 0.64325549 0.26715106 0.30353368 0.62818689 0.21830013 0.38903299 position of ions in cartesian coordinates (Angst): 6.07484280 10.58401300 4.58484315 7.63439940 7.98056040 3.85227855 3.72815310 9.15941940 3.10383075 19.73034180 12.73289180 7.60523070 16.83234660 11.57858220 7.62276780 18.23233950 15.47498440 7.60337220 7.69272270 9.84408100 3.95767530 4.67431050 10.75344380 3.36977385 10.43727030 10.82822000 5.09805150 13.11299520 9.53848240 5.11056150 10.86841980 8.48571420 6.96445305 18.54557580 11.45630460 6.88674435 19.65961980 14.46559300 6.93210690 19.45553670 8.40392640 6.83270130 17.50799190 6.37580960 5.77664715 17.35523130 7.29345000 8.70107610 8.07127440 10.50702240 2.49092850 8.89315050 10.24831860 5.02150995 5.40962340 11.26907640 1.95544965 3.61441830 11.97635960 3.77423055 18.47844660 11.62127420 5.24183790 19.13767440 9.96126280 7.25140770 19.53269400 14.25022580 5.27507010 21.08718420 15.29364740 7.16724045 11.48000910 9.57023600 5.72297055 9.99411810 9.24169220 8.24573115 13.77216210 11.13276160 5.20341615 18.09494970 7.35997020 7.10424270 18.41078670 7.66862020 10.00611375 18.55939110 5.12199100 5.21727060 5.72689980 10.01143620 5.46189540 6.31059150 11.60050380 4.94737485 7.30520640 10.90847400 2.02932360 7.47972420 7.52068180 4.83976515 8.58588540 7.59971740 3.45087630 6.83113590 7.63837800 3.18211050 2.93261940 9.28318080 2.35299930 3.26215020 8.80444280 4.03663800 4.40040420 8.36328220 2.74958340 4.85483010 11.73197860 1.30790865 2.76272790 11.72921040 4.16495295 10.92874890 11.22750080 3.75050070 10.40308980 12.00454440 6.01402320 13.83255240 8.49027200 5.89886730 13.17571320 9.19233400 3.65885715 9.92365110 7.50268600 6.36089625 12.05207250 7.80073340 7.55429235 9.04554330 9.57154160 8.08198905 10.47392070 9.84979820 8.90587695 14.45766060 11.43195240 4.51339755 13.94765010 11.57654580 6.10199415 19.60686360 12.76364780 8.70150375 20.75243580 12.35752980 7.41854385 18.84666210 12.46887020 4.91431200 16.83683310 11.37971300 8.70488925 16.17005130 10.83988920 7.14587745 16.39941210 12.57768080 7.45988235 18.20960550 16.48352320 7.16238000 18.29399670 15.58523980 8.69759040 17.27034450 14.99162460 7.37546910 19.77201480 14.99862880 4.70587095 21.09867510 15.99393660 7.83688110 19.80141960 8.30228800 5.38128855 20.63101350 7.99561300 7.65471090 16.25515380 5.73574440 6.26938785 17.26349190 7.23270240 4.58265195 16.23882030 8.28105620 8.79450990 16.83912240 5.90460840 8.87697270 18.60854460 8.64070420 10.22972100 19.22184630 7.08690540 10.20252270 19.29766470 5.34302120 4.55300520 18.84560670 4.36600260 5.83549485 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2377 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447272E+04 (-0.4419403E+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 = 13801.57626537 -Hartree energ DENC = -19320.17432368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72763960 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02408908 eigenvalues EBANDS = -1103.73135376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.27226879 eV energy without entropy = 1447.24817971 energy(sigma->0) = 1447.26423910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223100E+04 (-0.1145936E+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 = 13801.57626537 -Hartree energ DENC = -19320.17432368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72763960 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03579117 eigenvalues EBANDS = -2326.84265489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.17266975 eV energy without entropy = 224.13687858 energy(sigma->0) = 224.16073936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872644E+03 (-0.5838299E+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 = 13801.57626537 -Hartree energ DENC = -19320.17432368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72763960 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03462521 eigenvalues EBANDS = -2914.10586187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09170319 eV energy without entropy = -363.12632840 energy(sigma->0) = -363.10324492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043095E+02 (-0.7015518E+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 = 13801.57626537 -Hartree energ DENC = -19320.17432368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72763960 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03918155 eigenvalues EBANDS = -2984.54136452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52264950 eV energy without entropy = -433.56183105 energy(sigma->0) = -433.53571002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572116E+01 (-0.1569620E+01) number of electron 184.0000062 magnetization augmentation part 8.2865938 magnetization Broyden mixing: rms(total) = 0.42612E+01 rms(broyden)= 0.42587E+01 rms(prec ) = 0.44214E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -19320.17432368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72763960 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940625 eigenvalues EBANDS = -2986.11370543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09476571 eV energy without entropy = -435.13417195 energy(sigma->0) = -435.10790112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599169E+02 (-0.1480754E+02) number of electron 184.0000046 magnetization augmentation part 6.3925846 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -19749.02834407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04390957 PAW double counting = 10122.04776219 -9976.55703229 entropy T*S EENTRO = 0.04809492 eigenvalues EBANDS = -2531.47544012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10307884 eV energy without entropy = -389.15117376 energy(sigma->0) = -389.11911048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474494E+01 (-0.1350626E+01) number of electron 184.0000043 magnetization augmentation part 6.0999188 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -19891.87832427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26582076 PAW double counting = 15016.33426218 -14871.56428906 entropy T*S EENTRO = 0.02839211 eigenvalues EBANDS = -2392.63241713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62858443 eV energy without entropy = -385.65697654 energy(sigma->0) = -385.63804847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477730E+01 (-0.2095345E+00) number of electron 184.0000044 magnetization augmentation part 6.1967000 magnetization Broyden mixing: rms(total) = 0.43235E+00 rms(broyden)= 0.43227E+00 rms(prec ) = 0.45194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 2.2745 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -19965.01888596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25575979 PAW double counting = 17232.91134095 -17088.35124710 entropy T*S EENTRO = 0.04081976 eigenvalues EBANDS = -2321.80661246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15085404 eV energy without entropy = -384.19167381 energy(sigma->0) = -384.16446063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5431848E+00 (-0.1689257E+00) number of electron 184.0000044 magnetization augmentation part 6.1677274 magnetization Broyden mixing: rms(total) = 0.13804E+00 rms(broyden)= 0.13787E+00 rms(prec ) = 0.15684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.2894 1.0827 0.9264 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20047.91288283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46689381 PAW double counting = 18918.81410603 -18774.56360123 entropy T*S EENTRO = 0.02537345 eigenvalues EBANDS = -2242.25552942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60766922 eV energy without entropy = -383.63304267 energy(sigma->0) = -383.61612704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6389721E-01 (-0.3611984E-01) number of electron 184.0000044 magnetization augmentation part 6.1601065 magnetization Broyden mixing: rms(total) = 0.10453E+00 rms(broyden)= 0.10434E+00 rms(prec ) = 0.12134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 2.3094 1.0942 1.0251 0.7568 0.7568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20063.98551130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87950523 PAW double counting = 18976.38949417 -18832.10775471 entropy T*S EENTRO = 0.03190672 eigenvalues EBANDS = -2226.56938309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54377201 eV energy without entropy = -383.57567873 energy(sigma->0) = -383.55440758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2843814E-01 (-0.2112189E-01) number of electron 184.0000044 magnetization augmentation part 6.1555084 magnetization Broyden mixing: rms(total) = 0.96873E-01 rms(broyden)= 0.96684E-01 rms(prec ) = 0.11438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 2.2487 1.3248 1.0965 1.0965 0.9133 0.3864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20073.09588690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09054407 PAW double counting = 19001.53961455 -18857.23402478 entropy T*S EENTRO = 0.04125024 eigenvalues EBANDS = -2217.67480201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51533387 eV energy without entropy = -383.55658411 energy(sigma->0) = -383.52908395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2197271E-01 (-0.2461992E-01) number of electron 184.0000044 magnetization augmentation part 6.1590988 magnetization Broyden mixing: rms(total) = 0.88021E-01 rms(broyden)= 0.87757E-01 rms(prec ) = 0.10138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 2.0666 1.8829 1.0627 1.0627 0.7505 0.7505 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20087.85482966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31791783 PAW double counting = 18984.18392203 -18839.82014356 entropy T*S EENTRO = 0.04463039 eigenvalues EBANDS = -2203.18282916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49336116 eV energy without entropy = -383.53799155 energy(sigma->0) = -383.50823795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1472204E-01 (-0.1717497E-01) number of electron 184.0000044 magnetization augmentation part 6.1541610 magnetization Broyden mixing: rms(total) = 0.74121E-01 rms(broyden)= 0.73845E-01 rms(prec ) = 0.87084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 2.1330 2.1330 1.0928 1.0928 0.7793 0.7793 0.4276 0.4276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20097.93205144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50419018 PAW double counting = 18974.64595977 -18830.25846604 entropy T*S EENTRO = 0.04600670 eigenvalues EBANDS = -2193.30224925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47863912 eV energy without entropy = -383.52464582 energy(sigma->0) = -383.49397468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1371305E-01 (-0.5227381E-02) number of electron 184.0000044 magnetization augmentation part 6.1528292 magnetization Broyden mixing: rms(total) = 0.41982E-01 rms(broyden)= 0.41789E-01 rms(prec ) = 0.52173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 2.5761 2.5761 1.0977 1.0977 0.9349 0.9349 0.8409 0.3877 0.3877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20109.54388741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69823394 PAW double counting = 18968.74576488 -18824.33261023 entropy T*S EENTRO = 0.04408257 eigenvalues EBANDS = -2181.89448079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46492607 eV energy without entropy = -383.50900863 energy(sigma->0) = -383.47962026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2581507E-02 (-0.1968454E-02) number of electron 184.0000044 magnetization augmentation part 6.1502931 magnetization Broyden mixing: rms(total) = 0.31016E-01 rms(broyden)= 0.30872E-01 rms(prec ) = 0.38034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2117 2.9343 2.6048 1.1311 1.1311 1.0755 0.9253 0.9253 0.5739 0.4080 0.4080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20127.00657545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95206083 PAW double counting = 18946.94542483 -18802.49699323 entropy T*S EENTRO = 0.04505806 eigenvalues EBANDS = -2164.71929058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46234456 eV energy without entropy = -383.50740262 energy(sigma->0) = -383.47736392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4747726E-02 (-0.1171493E-02) number of electron 184.0000044 magnetization augmentation part 6.1493174 magnetization Broyden mixing: rms(total) = 0.20210E-01 rms(broyden)= 0.20153E-01 rms(prec ) = 0.25723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 3.3755 2.5249 1.1617 1.1617 0.9776 0.9776 0.9544 0.7972 0.7217 0.4008 0.4008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20135.36137426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04739520 PAW double counting = 18932.42421624 -18787.96780084 entropy T*S EENTRO = 0.04657087 eigenvalues EBANDS = -2156.47407047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46709229 eV energy without entropy = -383.51366315 energy(sigma->0) = -383.48261591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6869094E-02 (-0.2653942E-03) number of electron 184.0000044 magnetization augmentation part 6.1486923 magnetization Broyden mixing: rms(total) = 0.16370E-01 rms(broyden)= 0.16328E-01 rms(prec ) = 0.20432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2442 3.6453 2.5086 1.2517 1.2314 1.2314 1.0244 1.0244 0.8158 0.8158 0.5667 0.4074 0.4074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20141.82183138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09832827 PAW double counting = 18919.21034053 -18774.74750420 entropy T*S EENTRO = 0.04858875 eigenvalues EBANDS = -2150.07985431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47396138 eV energy without entropy = -383.52255013 energy(sigma->0) = -383.49015763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.9477118E-02 (-0.3350697E-03) number of electron 184.0000044 magnetization augmentation part 6.1476210 magnetization Broyden mixing: rms(total) = 0.14677E-01 rms(broyden)= 0.14636E-01 rms(prec ) = 0.17548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 3.7734 2.5346 1.4579 1.4579 1.0547 1.0547 0.9914 0.9914 0.7956 0.7956 0.5739 0.4056 0.4056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20147.92109223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13735138 PAW double counting = 18912.50177617 -18768.03898007 entropy T*S EENTRO = 0.05091179 eigenvalues EBANDS = -2144.03137651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48343850 eV energy without entropy = -383.53435029 energy(sigma->0) = -383.50040910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6851491E-02 (-0.4165198E-03) number of electron 184.0000044 magnetization augmentation part 6.1484083 magnetization Broyden mixing: rms(total) = 0.13978E-01 rms(broyden)= 0.13938E-01 rms(prec ) = 0.15517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 4.0778 2.5482 1.9603 1.3424 1.0325 1.0325 1.0073 1.0073 0.8003 0.8003 0.4062 0.4062 0.5391 0.5391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20150.68147626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13940886 PAW double counting = 18910.94132734 -18766.47714459 entropy T*S EENTRO = 0.04962169 eigenvalues EBANDS = -2141.27999800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49028999 eV energy without entropy = -383.53991168 energy(sigma->0) = -383.50683055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3672494E-02 (-0.1086170E-03) number of electron 184.0000044 magnetization augmentation part 6.1483702 magnetization Broyden mixing: rms(total) = 0.14518E-01 rms(broyden)= 0.14514E-01 rms(prec ) = 0.15777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 4.5477 2.5557 2.0970 0.9799 0.9799 1.2207 1.0739 1.0739 0.7581 0.7581 0.8018 0.8018 0.5234 0.4061 0.4061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20152.86286652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15051581 PAW double counting = 18910.87251105 -18766.40784180 entropy T*S EENTRO = 0.04962975 eigenvalues EBANDS = -2139.11388174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49396249 eV energy without entropy = -383.54359223 energy(sigma->0) = -383.51050574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2024153E-02 (-0.1348663E-03) number of electron 184.0000044 magnetization augmentation part 6.1483822 magnetization Broyden mixing: rms(total) = 0.13878E-01 rms(broyden)= 0.13861E-01 rms(prec ) = 0.15658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 5.0556 2.7972 2.4312 1.4077 1.1782 1.1782 1.1210 1.1210 0.7062 0.7062 0.8373 0.8373 0.6425 0.6425 0.4060 0.4060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20154.32859522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15982682 PAW double counting = 18909.79164376 -18765.32598439 entropy T*S EENTRO = 0.05048683 eigenvalues EBANDS = -2137.66133542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49598664 eV energy without entropy = -383.54647347 energy(sigma->0) = -383.51281558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7055095E-02 (-0.1733140E-03) number of electron 184.0000044 magnetization augmentation part 6.1479097 magnetization Broyden mixing: rms(total) = 0.82228E-02 rms(broyden)= 0.81823E-02 rms(prec ) = 0.90796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 5.7008 2.7315 2.4216 1.2831 1.2831 1.3540 0.9968 0.9968 1.0060 1.0060 0.7198 0.7198 0.4059 0.4059 0.5743 0.6307 0.6307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20156.17741486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15926696 PAW double counting = 18916.55583673 -18772.09079039 entropy T*S EENTRO = 0.04949271 eigenvalues EBANDS = -2135.81740386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50304173 eV energy without entropy = -383.55253445 energy(sigma->0) = -383.51953931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1683629E-02 (-0.1724055E-04) number of electron 184.0000044 magnetization augmentation part 6.1478812 magnetization Broyden mixing: rms(total) = 0.43368E-02 rms(broyden)= 0.43324E-02 rms(prec ) = 0.49334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 6.4275 3.0372 2.3918 1.3258 1.3258 1.3162 1.1094 1.1094 1.1020 1.1020 0.6588 0.6588 0.6982 0.6982 0.6809 0.6086 0.4060 0.4060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20156.82397548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16095474 PAW double counting = 18915.91440344 -18771.44827881 entropy T*S EENTRO = 0.04977736 eigenvalues EBANDS = -2135.17557759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50472536 eV energy without entropy = -383.55450273 energy(sigma->0) = -383.52131782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3246495E-02 (-0.1625579E-04) number of electron 184.0000044 magnetization augmentation part 6.1478091 magnetization Broyden mixing: rms(total) = 0.33444E-02 rms(broyden)= 0.33435E-02 rms(prec ) = 0.37738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 6.6638 3.0429 2.0762 2.0762 1.5290 1.5290 1.1517 1.1517 0.9870 0.9870 0.9119 0.6948 0.6948 0.7674 0.4059 0.4059 0.5875 0.6268 0.6268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20157.59435794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15811113 PAW double counting = 18916.60951043 -18772.14276689 entropy T*S EENTRO = 0.04983384 eigenvalues EBANDS = -2134.40627339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50797186 eV energy without entropy = -383.55780569 energy(sigma->0) = -383.52458314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2520273E-02 (-0.3905140E-04) number of electron 184.0000044 magnetization augmentation part 6.1480450 magnetization Broyden mixing: rms(total) = 0.43550E-02 rms(broyden)= 0.43360E-02 rms(prec ) = 0.48776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 7.2561 3.4018 2.3522 2.3522 1.4079 1.4079 1.0544 1.0544 1.1493 1.1493 0.6769 0.6769 0.8919 0.8110 0.8110 0.6875 0.6875 0.4059 0.4059 0.5909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20157.84710445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15392286 PAW double counting = 18916.99240140 -18772.52454608 entropy T*S EENTRO = 0.05026071 eigenvalues EBANDS = -2134.15339754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51049213 eV energy without entropy = -383.56075284 energy(sigma->0) = -383.52724570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1379327E-02 (-0.9391476E-05) number of electron 184.0000044 magnetization augmentation part 6.1479018 magnetization Broyden mixing: rms(total) = 0.24858E-02 rms(broyden)= 0.24825E-02 rms(prec ) = 0.27142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 7.5097 3.5423 2.3469 2.3469 1.3871 1.3871 1.4454 1.0635 1.0635 1.0862 1.0862 0.6876 0.6876 0.8301 0.8301 0.4059 0.4059 0.6654 0.6654 0.6772 0.5953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.06403361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15168919 PAW double counting = 18917.90644465 -18773.43889318 entropy T*S EENTRO = 0.05014706 eigenvalues EBANDS = -2133.93519654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51187146 eV energy without entropy = -383.56201852 energy(sigma->0) = -383.52858714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6508585E-03 (-0.5233793E-05) number of electron 184.0000044 magnetization augmentation part 6.1477961 magnetization Broyden mixing: rms(total) = 0.10695E-02 rms(broyden)= 0.10649E-02 rms(prec ) = 0.12209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 7.6229 3.9518 2.3045 2.3045 1.8316 1.2627 1.2627 1.1763 1.1763 1.1243 1.1243 0.9573 0.9573 0.6895 0.6895 0.4059 0.4059 0.6674 0.6674 0.7242 0.7242 0.5944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.14351061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15104441 PAW double counting = 18918.03793556 -18773.57053832 entropy T*S EENTRO = 0.05002345 eigenvalues EBANDS = -2133.85544778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51252232 eV energy without entropy = -383.56254577 energy(sigma->0) = -383.52919680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5192421E-03 (-0.1972371E-05) number of electron 184.0000044 magnetization augmentation part 6.1478214 magnetization Broyden mixing: rms(total) = 0.90165E-03 rms(broyden)= 0.90095E-03 rms(prec ) = 0.10055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 8.0633 4.5123 2.4331 2.4331 1.4712 1.4712 1.4521 1.4521 1.1356 1.1356 0.9386 0.9386 1.0395 1.0395 0.6890 0.6890 0.4059 0.4059 0.6661 0.6661 0.7230 0.7230 0.5952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.18014420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14998030 PAW double counting = 18918.43522518 -18773.96799594 entropy T*S EENTRO = 0.05000648 eigenvalues EBANDS = -2133.81808435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51304156 eV energy without entropy = -383.56304804 energy(sigma->0) = -383.52971039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3558568E-03 (-0.1457846E-05) number of electron 184.0000044 magnetization augmentation part 6.1477946 magnetization Broyden mixing: rms(total) = 0.53060E-03 rms(broyden)= 0.52698E-03 rms(prec ) = 0.59508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 8.1640 5.0303 2.5730 2.5730 1.5108 1.5108 1.5867 1.5867 1.0183 1.0183 0.9911 0.9911 1.0855 1.0855 0.6893 0.6893 0.4059 0.4059 0.6707 0.6707 0.8725 0.8191 0.7202 0.5943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.23293074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14947923 PAW double counting = 18918.52522368 -18774.05818200 entropy T*S EENTRO = 0.04997399 eigenvalues EBANDS = -2133.76493254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51339742 eV energy without entropy = -383.56337141 energy(sigma->0) = -383.53005541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1866232E-03 (-0.6462658E-06) number of electron 184.0000044 magnetization augmentation part 6.1477617 magnetization Broyden mixing: rms(total) = 0.54469E-03 rms(broyden)= 0.54430E-03 rms(prec ) = 0.59660E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5743 8.3333 5.2538 2.6553 2.6553 1.8388 1.8388 1.4764 1.4764 1.1871 1.1871 0.6891 0.6891 1.0939 1.0939 0.9637 0.9637 0.4059 0.4059 0.8982 0.8982 0.6690 0.6690 0.5944 0.7100 0.7100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.24865179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14934684 PAW double counting = 18918.37880811 -18773.91182664 entropy T*S EENTRO = 0.04998353 eigenvalues EBANDS = -2133.74921506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51358404 eV energy without entropy = -383.56356757 energy(sigma->0) = -383.53024522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8645258E-04 (-0.4604306E-06) number of electron 184.0000044 magnetization augmentation part 6.1477325 magnetization Broyden mixing: rms(total) = 0.44090E-03 rms(broyden)= 0.44084E-03 rms(prec ) = 0.48147E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5867 8.4280 5.6316 2.7567 2.7567 1.9971 1.9971 1.4486 1.4486 1.0402 1.0402 1.0889 1.0889 1.0421 1.0421 0.9609 0.9609 0.6893 0.6893 0.9210 0.4059 0.4059 0.6683 0.6683 0.7415 0.7415 0.5945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.26576084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14936171 PAW double counting = 18918.20504793 -18773.73804564 entropy T*S EENTRO = 0.04998607 eigenvalues EBANDS = -2133.73223069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51367049 eV energy without entropy = -383.56365656 energy(sigma->0) = -383.53033251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4317771E-04 (-0.1618420E-06) number of electron 184.0000044 magnetization augmentation part 6.1477363 magnetization Broyden mixing: rms(total) = 0.35490E-03 rms(broyden)= 0.35482E-03 rms(prec ) = 0.38771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6076 8.5822 5.8096 3.0867 2.5487 2.0222 2.0222 1.5904 1.5904 1.1688 1.1688 1.1948 1.1948 0.6892 0.6892 0.9577 0.9577 1.0314 1.0314 1.0330 0.4059 0.4059 0.6684 0.6684 0.8225 0.5945 0.7346 0.7346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.27317490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14922369 PAW double counting = 18918.09216740 -18773.62516801 entropy T*S EENTRO = 0.04998112 eigenvalues EBANDS = -2133.72471394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51371367 eV energy without entropy = -383.56369479 energy(sigma->0) = -383.53037404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2842476E-04 (-0.2491202E-06) number of electron 184.0000044 magnetization augmentation part 6.1477913 magnetization Broyden mixing: rms(total) = 0.15747E-03 rms(broyden)= 0.15659E-03 rms(prec ) = 0.17209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 8.5849 5.9863 3.1900 2.5375 1.8247 1.8247 1.5532 1.5532 1.5705 1.0819 1.0819 1.1951 1.1951 0.6891 0.6891 0.9725 0.9725 0.8775 0.8775 0.9480 0.9480 0.4059 0.4059 0.6681 0.6681 0.5945 0.7291 0.7291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.27963571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14912231 PAW double counting = 18917.97664707 -18773.50959154 entropy T*S EENTRO = 0.04998785 eigenvalues EBANDS = -2133.71824305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51374209 eV energy without entropy = -383.56372995 energy(sigma->0) = -383.53040471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1235278E-04 (-0.7910566E-07) number of electron 184.0000044 magnetization augmentation part 6.1477829 magnetization Broyden mixing: rms(total) = 0.10786E-03 rms(broyden)= 0.10758E-03 rms(prec ) = 0.11969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6052 8.5946 6.1772 3.4589 2.5288 1.9895 1.9895 1.9683 1.1986 1.1986 1.3655 1.3655 1.1600 1.1600 0.6892 0.6892 0.9512 0.9512 0.9992 0.9992 1.0884 1.0345 0.4059 0.4059 0.6682 0.6682 0.5944 0.7556 0.7556 0.7406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.28341693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14928097 PAW double counting = 18917.95401689 -18773.48699202 entropy T*S EENTRO = 0.04999153 eigenvalues EBANDS = -2133.71460586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51375445 eV energy without entropy = -383.56374598 energy(sigma->0) = -383.53041829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1344898E-04 (-0.9875332E-07) number of electron 184.0000044 magnetization augmentation part 6.1477626 magnetization Broyden mixing: rms(total) = 0.19639E-03 rms(broyden)= 0.19617E-03 rms(prec ) = 0.21373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6078 8.7167 6.3092 3.5570 2.5273 2.3614 2.3614 1.5428 1.5428 1.0326 1.0326 1.0788 1.0788 1.2435 1.2435 1.2484 0.6892 0.6892 1.0196 1.0196 0.9308 0.9308 0.4059 0.4059 0.9380 0.9380 0.6682 0.6682 0.5945 0.7297 0.7297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.28655540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14933747 PAW double counting = 18917.93435449 -18773.46732337 entropy T*S EENTRO = 0.04999964 eigenvalues EBANDS = -2133.71155170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51376790 eV energy without entropy = -383.56376754 energy(sigma->0) = -383.53043444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8149065E-05 (-0.3239020E-07) number of electron 184.0000044 magnetization augmentation part 6.1477626 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.57626537 -Hartree energ DENC = -20158.28953706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14929885 PAW double counting = 18917.94971381 -18773.48266784 entropy T*S EENTRO = 0.04999483 eigenvalues EBANDS = -2133.70854960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51377605 eV energy without entropy = -383.56377087 energy(sigma->0) = -383.53044099 -------------------------------------------------------------------------------------------------------- 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 -57.5921 2 -57.4304 3 -57.9726 4 -57.6496 5 -57.5643 6 -58.0246 7 -93.0752 8 -93.5283 9 -93.0582 10 -92.7919 11 -92.7831 12 -93.1737 13 -93.5763 14 -93.1395 15 -92.8334 16 -92.8007 17 -79.3755 18 -79.7185 19 -80.4385 20 -80.2504 21 -79.4966 22 -79.8083 23 -80.5022 24 -80.2980 25 -71.9828 26 -72.2371 27 -72.2533 28 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0.585E+02 0.318E+02 0.184E-03 0.190E-02 0.263E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07484 10.58401 4.58484 0.007399 -0.001094 -0.002040 7.63440 7.98056 3.85228 -0.001949 -0.005844 0.002003 3.72815 9.15942 3.10383 -0.001727 -0.001212 -0.000534 19.73034 12.73289 7.60523 0.000871 0.005420 0.000856 16.83235 11.57858 7.62277 0.000453 -0.001001 0.001523 18.23234 15.47498 7.60337 -0.002481 0.001887 -0.000790 7.69272 9.84408 3.95768 0.006608 -0.002594 -0.004392 4.67431 10.75344 3.36977 0.001325 -0.000732 0.004429 10.43727 10.82822 5.09805 -0.001004 -0.012314 0.004410 13.11300 9.53848 5.11056 -0.001800 0.002811 0.000946 10.86842 8.48571 6.96445 -0.001665 0.003341 -0.000129 18.54558 11.45630 6.88674 0.003626 -0.003137 0.001598 19.65962 14.46559 6.93211 -0.007603 0.002196 -0.001868 19.45554 8.40393 6.83270 0.002568 0.002324 0.002604 17.50799 6.37581 5.77665 0.004143 0.006493 -0.003662 17.35523 7.29345 8.70108 -0.002069 -0.003682 0.011065 8.07127 10.50702 2.49093 -0.003384 -0.006575 -0.004544 8.89315 10.24832 5.02151 -0.000944 -0.003564 -0.004918 5.40962 11.26908 1.95545 -0.002012 -0.002996 -0.002839 3.61442 11.97636 3.77423 0.002045 -0.000273 0.004776 18.47845 11.62127 5.24184 0.001272 -0.000189 0.004107 19.13767 9.96126 7.25141 0.005496 0.001454 0.002717 19.53269 14.25023 5.27507 0.012782 -0.002806 -0.002379 21.08718 15.29365 7.16724 0.006321 0.008448 -0.003791 11.48001 9.57024 5.72297 -0.001806 -0.000417 0.005621 9.99412 9.24169 8.24573 -0.002374 -0.001336 0.000210 13.77216 11.13276 5.20342 0.006312 0.003785 0.002587 18.09495 7.35997 7.10424 0.003782 0.003856 -0.004082 18.41079 7.66862 10.00611 -0.001682 -0.000389 -0.000967 18.55939 5.12199 5.21727 -0.002476 0.001386 -0.001046 5.72690 10.01144 5.46190 -0.002558 0.001639 -0.000766 6.31059 11.60050 4.94737 0.000586 0.003042 -0.003170 7.30521 10.90847 2.02932 0.000456 0.000851 -0.003014 7.47972 7.52068 4.83977 -0.002203 -0.004539 0.003883 8.58589 7.59972 3.45088 -0.000310 -0.001255 0.000799 6.83114 7.63838 3.18211 -0.003426 0.000276 -0.001432 2.93262 9.28318 2.35300 -0.000645 0.002057 0.000161 3.26215 8.80444 4.03664 -0.001667 0.003540 -0.000734 4.40040 8.36328 2.74958 -0.003471 -0.001471 0.000176 4.85483 11.73198 1.30791 -0.001992 0.002080 -0.001053 2.76273 11.72921 4.16495 0.000494 -0.004388 0.001788 10.92875 11.22750 3.75050 0.005510 0.006137 -0.008446 10.40309 12.00454 6.01402 -0.001288 0.006493 0.004638 13.83255 8.49027 5.89887 0.002161 -0.009767 0.001986 13.17571 9.19233 3.65886 -0.000118 -0.002559 -0.003027 9.92365 7.50269 6.36090 0.002478 0.000062 -0.003173 12.05207 7.80073 7.55429 0.002364 -0.001358 -0.002104 9.04554 9.57154 8.08199 -0.001899 -0.004721 -0.004425 10.47392 9.84980 8.90588 -0.002115 0.000259 -0.001709 14.45766 11.43195 4.51340 0.004172 -0.001765 -0.005135 13.94765 11.57655 6.10199 0.002547 0.000042 0.005970 19.60686 12.76365 8.70150 0.001745 0.002418 0.000283 20.75244 12.35753 7.41854 0.001419 0.005172 -0.002974 18.84666 12.46887 4.91431 0.000022 -0.001233 -0.000283 16.83683 11.37971 8.70489 -0.005640 0.001629 0.005228 16.17005 10.83989 7.14588 -0.002419 -0.003306 0.003449 16.39941 12.57768 7.45988 -0.004450 0.000390 0.000950 18.20961 16.48352 7.16238 -0.000385 0.000918 0.000828 18.29400 15.58524 8.69759 0.001074 0.001978 -0.003161 17.27034 14.99162 7.37547 -0.001355 0.003073 0.002030 19.77201 14.99863 4.70587 0.004031 0.000643 -0.001402 21.09868 15.99394 7.83688 -0.002028 0.005270 0.004260 19.80142 8.30229 5.38129 -0.000286 0.001333 0.004875 20.63101 7.99561 7.65471 -0.000240 -0.000070 0.001843 16.25515 5.73574 6.26939 -0.005020 0.002245 0.001641 17.26349 7.23270 4.58265 -0.000661 0.000436 0.001399 16.23882 8.28106 8.79451 -0.002016 -0.007545 0.001164 16.83912 5.90461 8.87697 0.004684 -0.000961 -0.002255 18.60854 8.64070 10.22972 -0.003072 -0.002676 -0.003839 19.22185 7.08691 10.20252 -0.003553 0.003633 0.000552 19.29766 5.34302 4.55301 -0.006261 0.000384 -0.002139 18.84561 4.36600 5.83549 -0.004694 -0.001633 -0.005131 ----------------------------------------------------------------------------------- total drift: -0.000525 -0.010891 -0.004826 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5137760455 eV energy without entropy= -383.5637708733 energy(sigma->0) = -383.53044099 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 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 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 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 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 745.473 User time (sec): 670.049 System time (sec): 75.425 Elapsed time (sec): 747.578 Maximum memory used (kb): 1302900. Average memory used (kb): N/A Minor page faults: 399467 Major page faults: 0 Voluntary context switches: 13451