vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 00:28:37 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 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 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 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 S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (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 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.80 26 2.80 23 2.80 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.79 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.77 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 34 2.76 36 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 23 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77 39 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.77 27 2.77 23 2.77 21 2.78 35 2.79 16 2.81 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 46 2.77 32 2.77 26 2.77 19 2.77 22 2.77 39 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.80 35 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77 26 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 34 2.78 26 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 44 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.77 17 2.78 28 2.78 13 2.79 11 2.80 9 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 24 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.84 35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 57 2.79 20 2.79 51 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.082 0.157- 42 2.77 31 2.77 30 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.81 38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 35 2.77 37 2.77 23 2.77 21 2.77 33 2.77 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.76 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78 35 2.78 63 2.80 57 2.80 59 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77 37 2.78 54 2.80 59 2.80 52 2.80 49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79 50 2.79 53 2.80 51 2.80 50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 53 2.81 50 2.81 34 2.84 33 2.85 52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.77 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80 39 2.81 58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80 47 2.82 64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.514 0.365 0.318- 69 0.98 66 1.56 49 2.64 66 0.422 0.526 0.314- 69 0.99 65 1.56 67 2.40 49 2.67 62 2.74 67 0.251 0.454 0.321- 70 0.99 68 1.57 66 2.40 51 2.72 68 0.091 0.560 0.319- 70 0.98 67 1.57 51 2.72 69 0.419 0.442 0.324- 65 0.98 66 0.99 70 0.159 0.460 0.318- 68 0.98 67 0.99 71 0.564 0.448 0.405- 72 0.305 0.578 0.415- 73 0.435 0.447 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663976220 0.665108820 0.999909920 0.414199770 0.914890500 0.999802330 0.414180400 0.665165800 0.999854420 0.164028090 0.915190970 0.999647550 0.914189740 0.414963550 0.000233050 0.914081160 0.165169640 0.999888900 0.664277680 0.414911090 0.999775710 0.164130820 0.165210280 0.000313150 0.913863450 0.915218040 0.999647410 0.913942980 0.665015720 0.999977370 0.664101540 0.914964300 0.999760860 0.163968540 0.665130130 0.999805660 0.664310790 0.164823280 0.999839170 0.414184940 0.414842020 0.999796350 0.414099410 0.164862210 0.000163020 0.164024390 0.414858710 0.000230370 0.747661630 0.748014170 0.078829960 0.747820520 0.498220070 0.078874390 0.497767620 0.748132860 0.078926460 0.998082470 0.497990460 0.079406420 0.497593760 0.998077040 0.078876940 0.247605450 0.248690260 0.079652200 0.247831350 0.998420780 0.078772410 0.998451110 0.248842340 0.079404870 0.497799010 0.498050830 0.078523150 0.247597050 0.748429150 0.078505070 0.247595690 0.498108880 0.078835720 0.997634430 0.747978690 0.078583650 0.747912850 0.248274100 0.078812530 0.747457830 0.998429480 0.078768480 0.497088150 0.248366320 0.078838100 0.997521360 0.998881080 0.078562400 0.329973320 0.331871370 0.157150440 0.081171590 0.581422010 0.156937650 0.082131100 0.332302010 0.158397190 0.830990350 0.581186730 0.156819260 0.580997150 0.081628440 0.156623550 0.581367720 0.831304840 0.156623380 0.331124260 0.081012010 0.156938010 0.831123930 0.831937000 0.156257790 0.581631010 0.580756140 0.156553720 0.581841680 0.330626210 0.156034000 0.331254730 0.582209110 0.155867460 0.832170090 0.330875230 0.156604030 0.330730570 0.831935020 0.156352830 0.081124060 0.082107620 0.156677500 0.080273680 0.832794810 0.155820270 0.831291490 0.081726040 0.156636730 0.414613570 0.414518050 0.233383530 0.415312420 0.162670790 0.235843090 0.161442170 0.415696500 0.238087940 0.665056140 0.163856800 0.236001890 0.163769270 0.667845690 0.234343710 0.914255910 0.915206170 0.235700680 0.911951060 0.666904460 0.235377270 0.664454250 0.914560270 0.235835640 0.164721990 0.162982910 0.236453050 0.912465210 0.414768990 0.236341500 0.914598260 0.164319820 0.236040920 0.665415110 0.414341180 0.235576200 0.414786100 0.914157420 0.235955930 0.415188960 0.665520360 0.235554920 0.164678420 0.914845930 0.235605140 0.664186640 0.664699500 0.236001330 0.514365520 0.365022890 0.318113200 0.422076770 0.525983160 0.314152640 0.251253720 0.453786110 0.320972030 0.091206780 0.560299940 0.318556800 0.419281000 0.441788730 0.323791820 0.159156890 0.460026580 0.317899020 0.563737390 0.448347390 0.404536590 0.304708100 0.578237830 0.415242360 0.435305590 0.447005810 0.413302400 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 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura 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 = 2 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. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-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 = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 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 = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 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; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 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 = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 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 = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc 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 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 Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before 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 111 reciprocal 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 = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66397622 0.66510882 0.99990992 0.41419977 0.91489050 0.99980233 0.41418040 0.66516580 0.99985442 0.16402809 0.91519097 0.99964755 0.91418974 0.41496355 0.00023305 0.91408116 0.16516964 0.99988890 0.66427768 0.41491109 0.99977571 0.16413082 0.16521028 0.00031315 0.91386345 0.91521804 0.99964741 0.91394298 0.66501572 0.99997737 0.66410154 0.91496430 0.99976086 0.16396854 0.66513013 0.99980566 0.66431079 0.16482328 0.99983917 0.41418494 0.41484202 0.99979635 0.41409941 0.16486221 0.00016302 0.16402439 0.41485871 0.00023037 0.74766163 0.74801417 0.07882996 0.74782052 0.49822007 0.07887439 0.49776762 0.74813286 0.07892646 0.99808247 0.49799046 0.07940642 0.49759376 0.99807704 0.07887694 0.24760545 0.24869026 0.07965220 0.24783135 0.99842078 0.07877241 0.99845111 0.24884234 0.07940487 0.49779901 0.49805083 0.07852315 0.24759705 0.74842915 0.07850507 0.24759569 0.49810888 0.07883572 0.99763443 0.74797869 0.07858365 0.74791285 0.24827410 0.07881253 0.74745783 0.99842948 0.07876848 0.49708815 0.24836632 0.07883810 0.99752136 0.99888108 0.07856240 0.32997332 0.33187137 0.15715044 0.08117159 0.58142201 0.15693765 0.08213110 0.33230201 0.15839719 0.83099035 0.58118673 0.15681926 0.58099715 0.08162844 0.15662355 0.58136772 0.83130484 0.15662338 0.33112426 0.08101201 0.15693801 0.83112393 0.83193700 0.15625779 0.58163101 0.58075614 0.15655372 0.58184168 0.33062621 0.15603400 0.33125473 0.58220911 0.15586746 0.83217009 0.33087523 0.15660403 0.33073057 0.83193502 0.15635283 0.08112406 0.08210762 0.15667750 0.08027368 0.83279481 0.15582027 0.83129149 0.08172604 0.15663673 0.41461357 0.41451805 0.23338353 0.41531242 0.16267079 0.23584309 0.16144217 0.41569650 0.23808794 0.66505614 0.16385680 0.23600189 0.16376927 0.66784569 0.23434371 0.91425591 0.91520617 0.23570068 0.91195106 0.66690446 0.23537727 0.66445425 0.91456027 0.23583564 0.16472199 0.16298291 0.23645305 0.91246521 0.41476899 0.23634150 0.91459826 0.16431982 0.23604092 0.66541511 0.41434118 0.23557620 0.41478610 0.91415742 0.23595593 0.41518896 0.66552036 0.23555492 0.16467842 0.91484593 0.23560514 0.66418664 0.66469950 0.23600133 0.51436552 0.36502289 0.31811320 0.42207677 0.52598316 0.31415264 0.25125372 0.45378611 0.32097203 0.09120678 0.56029994 0.31855680 0.41928100 0.44178873 0.32379182 0.15915689 0.46002658 0.31789902 0.56373739 0.44834739 0.40453659 0.30470810 0.57823783 0.41524236 0.43530559 0.44700581 0.41330240 position of ions in cartesian coordinates (Angst): 11.04843508 6.38606684 29.04979357 9.66384082 8.78435485 29.04666782 8.27928974 6.38661394 29.04818116 6.89187814 8.78723982 29.04217109 12.43585954 3.98428782 0.00677066 11.04993574 1.58588238 29.04918289 9.66481879 3.98378412 29.04589444 2.73553682 1.58627259 0.00909776 15.20537762 8.78749974 29.04216702 13.81927538 6.38517294 29.05175315 12.43488578 8.78506344 29.04546302 5.50501821 6.38627145 29.04676456 8.27883667 1.58255680 29.04773811 6.89168278 3.98312094 29.04649409 5.50498400 1.58293058 0.00473612 4.11827037 3.98328119 0.00669280 12.43582847 7.18208562 2.29020037 11.05286902 4.78367836 2.29149116 9.66593659 7.18322522 2.29300392 13.82622533 4.78147375 2.30694792 11.04956203 9.58307348 2.29156525 4.12377875 2.38780870 2.31408842 8.28237674 9.58637391 2.28852840 12.44917232 2.38926890 2.30690289 8.27996744 4.78205340 2.28128680 6.89396304 7.18607006 2.28076153 5.50631013 4.78261077 2.29036771 15.20705514 7.18174496 2.28304447 9.66832975 2.38381292 2.28969398 13.82173364 9.58645744 2.28841422 6.88797268 2.38469837 2.29043685 16.59666634 9.59079350 2.28242710 5.49809337 3.18647519 4.56559911 4.12302497 5.58254485 4.55941705 2.75267876 3.19060999 4.60182020 12.43488610 5.58028580 4.55597753 6.89396028 0.78375847 4.55029169 11.05386221 7.98180405 4.55028675 4.12022747 0.77783980 4.55942751 13.82638860 7.98787376 4.53966548 9.66787715 5.57615148 4.54826296 8.28363013 3.17451974 4.53316384 6.90003491 5.59010222 4.52832545 11.06037653 3.17691071 4.54972458 8.27856664 7.98785475 4.54242662 1.35457378 0.78835934 4.55185906 5.50654242 7.99611006 4.52695447 9.66948957 0.78469558 4.55067460 6.89463905 3.98001033 6.78035414 5.50628449 1.56188958 6.85181029 4.09428581 3.99132526 6.91702859 8.28174266 1.57327710 6.85642381 5.51786249 6.41234500 6.80824969 15.20966299 8.78738577 6.84767294 13.80766130 6.40330775 6.83827710 12.43655653 8.78118413 6.85159385 2.72974375 1.56488642 6.86953110 12.41566132 3.98241974 6.86629030 11.05095784 1.57772281 6.85755773 9.67427009 3.97831211 6.84405649 9.66627761 8.77731615 6.85508856 8.29243703 6.39001826 6.84343826 6.89717557 8.78392691 6.84489727 11.04849894 6.38213674 6.85640754 7.72620498 3.50478073 9.24195531 7.59528403 5.05024669 9.12689149 5.30116529 4.35704406 9.32501121 4.11719498 5.37974052 9.25484296 7.09756002 4.24185077 9.40693291 4.31469071 4.41696216 9.23573286 8.73549113 4.30482399 11.75276312 6.58370050 5.55197183 12.06379155 7.30414366 4.29194276 12.00743103 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 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 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4686 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4216059E+04 (-0.2538052E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14402.731399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010704 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151247 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400652.35131472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29993904 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00237762 eigenvalues EBANDS = 2462.40869137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.05947155 eV energy without entropy = 4216.06184917 energy(sigma->0) = 4216.06026409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4322462E+04 (-0.3928808E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14402.731399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010704 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151247 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400652.35131472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29993904 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00137678 eigenvalues EBANDS = -1860.05442513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.40264411 eV energy without entropy = -106.40126733 energy(sigma->0) = -106.40218519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3210482E+03 (-0.3001523E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14402.731399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010704 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151247 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400652.35131472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29993904 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01196294 eigenvalues EBANDS = -2181.11599886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.45087812 eV energy without entropy = -427.46284106 energy(sigma->0) = -427.45486576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8453510E+01 (-0.8358899E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14402.731399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010704 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151247 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400652.35131472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29993904 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01293968 eigenvalues EBANDS = -2189.57048539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.90438792 eV energy without entropy = -435.91732759 energy(sigma->0) = -435.90870114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2730759E+00 (-0.2724043E+00) number of electron 674.0000008 magnetization 69.8745615 augmentation part 188.3493118 magnetization 53.6298461 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14402.731399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99370E+01 rms(broyden)= 0.99365E+01 rms(prec ) = 0.10012E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151247 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400652.35131472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29993904 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01295729 eigenvalues EBANDS = -2189.84357890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.17746381 eV energy without entropy = -436.19042110 energy(sigma->0) = -436.18178290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4697580E+02 (-0.1097585E+02) number of electron 674.0000009 magnetization 67.0856932 augmentation part 199.4487913 magnetization 50.8898871 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.830292 electrons x Angstroem Tr[quadrupol] -14389.973719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020168 eV added-field ion interaction 41.899137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72054E+01 rms(broyden)= 0.72047E+01 rms(prec ) = 0.77158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 0.9100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.53118491 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -399792.85865776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79745561 PAW double counting = 52062.89143419 -50354.74513248 entropy T*S EENTRO = 0.01964731 eigenvalues EBANDS = -2959.04869094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20166184 eV energy without entropy = -389.22130915 energy(sigma->0) = -389.20821094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11337 total energy-change (2. order) :-0.4044504E+03 (-0.4238708E+02) number of electron 674.0000008 magnetization 65.5345583 augmentation part 181.4132511 magnetization 47.3449861 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.467969 electrons x Angstroem Tr[quadrupol] -14391.299111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.223895 eV added-field ion interaction -461.480592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14822E+02 rms(broyden)= 0.14821E+02 rms(prec ) = 0.19948E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6077 1.0671 0.1483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 890.94772884 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400662.68525287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.78254264 PAW double counting = 55973.84867056 -54298.67039662 entropy T*S EENTRO = -0.00413105 eigenvalues EBANDS = -1949.08228694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -793.65202812 eV energy without entropy = -793.64789707 energy(sigma->0) = -793.65065110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10043 total energy-change (2. order) : 0.2977530E+03 (-0.1146922E+02) number of electron 674.0000008 magnetization 62.7144553 augmentation part 196.0454948 magnetization 50.3905049 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.550689 electrons x Angstroem Tr[quadrupol] -14405.832099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.190337 eV added-field ion interaction 136.326177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90697E+01 rms(broyden)= 0.90694E+01 rms(prec ) = 0.10260E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6292 1.4004 0.3306 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1489.78805612 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400358.48306849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.69291054 PAW double counting = 57884.47921354 -56233.53483862 entropy T*S EENTRO = -0.02385177 eigenvalues EBANDS = -2530.02856847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.89904985 eV energy without entropy = -495.87519808 energy(sigma->0) = -495.89109926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.8377091E+02 (-0.6681043E+01) number of electron 674.0000009 magnetization 60.2302377 augmentation part 200.5706298 magnetization 49.0521225 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.094565 electrons x Angstroem Tr[quadrupol] -14380.560662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction -5.336370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55485E+01 rms(broyden)= 0.55482E+01 rms(prec ) = 0.73213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7082 1.7038 0.6282 0.3807 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.31558460 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -399731.16108899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.92866565 PAW double counting = 60614.22979585 -58992.90458935 entropy T*S EENTRO = -0.01371291 eigenvalues EBANDS = -2906.73389335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.12814118 eV energy without entropy = -412.11442828 energy(sigma->0) = -412.12357021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) : 0.1885466E+02 (-0.4137878E+01) number of electron 674.0000009 magnetization 58.5962710 augmentation part 200.0585148 magnetization 43.6248674 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.255685 electrons x Angstroem Tr[quadrupol] -14406.417709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.148856 eV added-field ion interaction -100.368728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43982E+01 rms(broyden)= 0.43978E+01 rms(prec ) = 0.62596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6846 1.8412 0.6365 0.4290 0.3930 0.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1253.13463289 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400350.22182141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14558014 PAW double counting = 61150.74106985 -59522.86073999 entropy T*S EENTRO = -0.01962780 eigenvalues EBANDS = -2182.40367106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.27348007 eV energy without entropy = -393.25385227 energy(sigma->0) = -393.26693747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) : 0.7192857E+01 (-0.2297298E+01) number of electron 674.0000009 magnetization 56.8660701 augmentation part 199.4715625 magnetization 40.6495955 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.746641 electrons x Angstroem Tr[quadrupol] -14420.735644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016309 eV added-field ion interaction -26.539357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43556E+01 rms(broyden)= 0.43554E+01 rms(prec ) = 0.54823E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6693 2.1213 0.7146 0.4194 0.4194 0.1250 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.09655059 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400596.61475924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.59909083 PAW double counting = 61613.26636354 -59986.81993175 entropy T*S EENTRO = -0.01154473 eigenvalues EBANDS = -2002.80748981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.08062326 eV energy without entropy = -386.06907854 energy(sigma->0) = -386.07677502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10011 total energy-change (2. order) : 0.9940899E+01 (-0.7835288E+00) number of electron 674.0000009 magnetization 55.8337338 augmentation part 200.5155002 magnetization 39.7365245 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.089031 electrons x Angstroem Tr[quadrupol] -14411.907978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction 3.430250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28424E+01 rms(broyden)= 0.28414E+01 rms(prec ) = 0.36020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6379 2.0644 0.5932 0.5932 0.4189 0.4189 0.1244 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.08223468 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400388.65915905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63384450 PAW double counting = 62337.24616079 -60719.80213310 entropy T*S EENTRO = 0.01100976 eigenvalues EBANDS = -2219.86277961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.13972471 eV energy without entropy = -376.15073447 energy(sigma->0) = -376.14339463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.5700453E+00 (-0.3248574E+00) number of electron 674.0000009 magnetization 55.1963441 augmentation part 200.8802419 magnetization 39.2214636 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.372931 electrons x Angstroem Tr[quadrupol] -14406.098781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004069 eV added-field ion interaction 11.030445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23428E+01 rms(broyden)= 0.23427E+01 rms(prec ) = 0.30041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6007 2.0773 0.5274 0.5274 0.5581 0.3812 0.3812 0.1245 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.67859256 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400263.48922566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.52368594 PAW double counting = 62163.67304941 -60545.14292073 entropy T*S EENTRO = -0.00199402 eigenvalues EBANDS = -2352.02196420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.56967939 eV energy without entropy = -375.56768537 energy(sigma->0) = -375.56901471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.1138384E+01 (-0.1295367E+00) number of electron 674.0000009 magnetization 53.7821913 augmentation part 200.9433030 magnetization 38.0249494 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.418893 electrons x Angstroem Tr[quadrupol] -14402.759232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005134 eV added-field ion interaction 12.389887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15312E+01 rms(broyden)= 0.15312E+01 rms(prec ) = 0.18198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6254 2.1199 0.7594 0.7594 0.5928 0.4172 0.4172 0.1245 0.2466 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.03696997 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400197.88916284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.91463362 PAW double counting = 62166.46660851 -60548.01946855 entropy T*S EENTRO = -0.01351324 eigenvalues EBANDS = -2416.13846034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.43129557 eV energy without entropy = -374.41778233 energy(sigma->0) = -374.42679116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10440 total energy-change (2. order) :-0.3306768E+01 (-0.1193181E+00) number of electron 674.0000009 magnetization 51.7506223 augmentation part 201.0889808 magnetization 35.9766142 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.535465 electrons x Angstroem Tr[quadrupol] -14397.018634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008388 eV added-field ion interaction 15.837823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12214E+01 rms(broyden)= 0.12213E+01 rms(prec ) = 0.13378E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6313 2.0853 0.9264 0.9264 0.5415 0.5415 0.3644 0.3644 0.1245 0.2346 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.48165166 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400087.52797524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.64378560 PAW double counting = 62250.99172048 -60633.47603734 entropy T*S EENTRO = -0.00892191 eigenvalues EBANDS = -2529.05338450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.73806394 eV energy without entropy = -377.72914204 energy(sigma->0) = -377.73508997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10517 total energy-change (2. order) :-0.5483817E+01 (-0.1212024E+00) number of electron 674.0000009 magnetization 48.8466761 augmentation part 200.9878599 magnetization 33.5329234 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.735587 electrons x Angstroem Tr[quadrupol] -14395.604358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015830 eV added-field ion interaction 43.704191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12879E+01 rms(broyden)= 0.12878E+01 rms(prec ) = 0.15230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6560 1.8348 1.1840 1.1840 0.6789 0.6789 0.3823 0.3823 0.1245 0.3281 0.2504 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.34057753 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400057.68324657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.35055343 PAW double counting = 62220.97214802 -60602.05675472 entropy T*S EENTRO = -0.01173966 eigenvalues EBANDS = -2590.34451591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22188058 eV energy without entropy = -383.21014091 energy(sigma->0) = -383.21796735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11308 total energy-change (2. order) :-0.5502623E+01 (-0.2056330E+00) number of electron 674.0000009 magnetization 46.7215972 augmentation part 200.5402636 magnetization 31.9800735 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.810557 electrons x Angstroem Tr[quadrupol] -14396.731330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019221 eV added-field ion interaction 57.832119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93068E+00 rms(broyden)= 0.93065E+00 rms(prec ) = 0.10068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6697 1.8263 1.8263 0.9181 0.6890 0.6890 0.5635 0.3681 0.3681 0.1245 0.2529 0.2252 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.46511467 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400089.93254520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.87748500 PAW double counting = 62100.08584220 -60477.95553227 entropy T*S EENTRO = -0.00368240 eigenvalues EBANDS = -2577.47228311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.72450381 eV energy without entropy = -388.72082141 energy(sigma->0) = -388.72327634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10466 total energy-change (2. order) :-0.3129895E+01 (-0.7371946E-01) number of electron 674.0000009 magnetization 44.6330374 augmentation part 200.4309689 magnetization 30.2603927 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.890261 electrons x Angstroem Tr[quadrupol] -14396.811739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023187 eV added-field ion interaction 68.831308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63196E+00 rms(broyden)= 0.63194E+00 rms(prec ) = 0.65512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6715 1.9226 1.9226 0.8982 0.6637 0.6637 0.6972 0.3913 0.3913 0.3850 0.1245 0.2469 0.2371 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.46033793 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400090.19305622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.60814562 PAW double counting = 62081.96707376 -60459.13510320 entropy T*S EENTRO = -0.01061468 eigenvalues EBANDS = -2589.76227896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.85439843 eV energy without entropy = -391.84378376 energy(sigma->0) = -391.85086021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.2767567E+01 (-0.4850329E-01) number of electron 674.0000009 magnetization 41.4367687 augmentation part 200.4619519 magnetization 27.7312083 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.951352 electrons x Angstroem Tr[quadrupol] -14395.784061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026478 eV added-field ion interaction 73.554646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65360E+00 rms(broyden)= 0.65360E+00 rms(prec ) = 0.72324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 2.1169 2.1169 0.9032 0.9032 0.7089 0.7089 0.6362 0.3863 0.3863 0.1245 0.3105 0.2481 0.2295 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.18038384 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400067.40185539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.60398124 PAW double counting = 62102.96762337 -60480.60752449 entropy T*S EENTRO = -0.01340227 eigenvalues EBANDS = -2617.56226929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.62196568 eV energy without entropy = -394.60856341 energy(sigma->0) = -394.61749826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11614 total energy-change (2. order) :-0.3338816E+01 (-0.1034891E+00) number of electron 674.0000009 magnetization 38.2686057 augmentation part 200.4905247 magnetization 25.6954784 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.987372 electrons x Angstroem Tr[quadrupol] -14394.741514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028521 eV added-field ion interaction 70.447607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75504E+00 rms(broyden)= 0.75504E+00 rms(prec ) = 0.88061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7293 2.3038 2.3038 1.0691 1.0691 0.6940 0.6940 0.6116 0.3805 0.3805 0.1245 0.3566 0.2994 0.2426 0.2247 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.07130227 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400051.03621366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.42235636 PAW double counting = 62086.47866467 -60464.40290515 entropy T*S EENTRO = -0.01435868 eigenvalues EBANDS = -2631.69072484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.96078171 eV energy without entropy = -397.94642304 energy(sigma->0) = -397.95599549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11809 total energy-change (2. order) :-0.2685670E+01 (-0.9512642E-01) number of electron 674.0000009 magnetization 34.8335376 augmentation part 200.4326163 magnetization 23.4125330 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.970527 electrons x Angstroem Tr[quadrupol] -14394.573087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027556 eV added-field ion interaction 60.558656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73600E+00 rms(broyden)= 0.73599E+00 rms(prec ) = 0.86543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7602 2.5457 2.5457 1.2349 1.2349 0.6679 0.6679 0.5897 0.5897 0.3800 0.3800 0.1245 0.3345 0.2419 0.2332 0.1854 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.18331587 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400056.32485586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.64479919 PAW double counting = 62041.37708106 -60419.18639923 entropy T*S EENTRO = -0.01539940 eigenvalues EBANDS = -2617.53609066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.64645174 eV energy without entropy = -400.63105233 energy(sigma->0) = -400.64131860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12010 total energy-change (2. order) :-0.2909177E+01 (-0.9733372E-01) number of electron 674.0000009 magnetization 29.0624913 augmentation part 200.3035720 magnetization 18.9534886 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.859067 electrons x Angstroem Tr[quadrupol] -14395.598656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021590 eV added-field ion interaction 51.040667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65822E+00 rms(broyden)= 0.65821E+00 rms(prec ) = 0.77557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8397 3.9476 2.4189 1.3884 1.3884 0.6745 0.6745 0.6616 0.6616 0.3821 0.3821 0.4218 0.1245 0.2913 0.2486 0.2282 0.1855 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.67129350 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400081.44740316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.52727341 PAW double counting = 61959.68767535 -60337.00231652 entropy T*S EENTRO = -0.01804945 eigenvalues EBANDS = -2584.18519945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.55562901 eV energy without entropy = -403.53757956 energy(sigma->0) = -403.54961252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12925 total energy-change (2. order) :-0.4284425E+01 (-0.1939773E+00) number of electron 674.0000009 magnetization 26.3381967 augmentation part 200.0759940 magnetization 18.6952961 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.576767 electrons x Angstroem Tr[quadrupol] -14397.953352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009732 eV added-field ion interaction 30.826333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67689E+00 rms(broyden)= 0.67688E+00 rms(prec ) = 0.81656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 4.3830 2.4940 1.4233 1.4233 0.6792 0.6792 0.6497 0.6497 0.4830 0.3816 0.3816 0.1245 0.2843 0.2632 0.2254 0.2254 0.1853 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.46881779 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400132.18804623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.33254236 PAW double counting = 61815.07081652 -60191.58674272 entropy T*S EENTRO = -0.02488456 eigenvalues EBANDS = -2515.12365454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.84005407 eV energy without entropy = -407.81516951 energy(sigma->0) = -407.83175921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.1520248E+01 (-0.4253893E-01) number of electron 674.0000009 magnetization 25.6054595 augmentation part 199.9851014 magnetization 19.2415612 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.465059 electrons x Angstroem Tr[quadrupol] -14400.177323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006327 eV added-field ion interaction 40.119119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61630E+00 rms(broyden)= 0.61629E+00 rms(prec ) = 0.73003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8013 4.3562 2.4773 1.4180 1.4180 0.6788 0.6788 0.6548 0.6548 0.4894 0.3817 0.3817 0.1245 0.2892 0.2680 0.2321 0.2321 0.1854 0.1939 0.1102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.76500837 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400161.29834271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10173211 PAW double counting = 61747.62979541 -60123.84789848 entropy T*S EENTRO = -0.02326069 eigenvalues EBANDS = -2495.89843360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36030228 eV energy without entropy = -409.33704159 energy(sigma->0) = -409.35254871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10496 total energy-change (2. order) :-0.4415854E+00 (-0.4801111E-02) number of electron 674.0000009 magnetization 25.2964027 augmentation part 199.9727759 magnetization 19.2741460 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.454576 electrons x Angstroem Tr[quadrupol] -14401.093167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006045 eV added-field ion interaction 47.352556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58143E+00 rms(broyden)= 0.58143E+00 rms(prec ) = 0.67675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7891 4.3467 2.4671 1.4132 1.4132 0.6799 0.6799 0.4734 0.6567 0.6567 0.5153 0.3817 0.3817 0.1245 0.2851 0.2851 0.2331 0.2331 0.1851 0.1968 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.99872740 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400169.28614626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69386718 PAW double counting = 61731.34117027 -60107.52183590 entropy T*S EENTRO = -0.02428391 eigenvalues EBANDS = -2495.21448373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80188764 eV energy without entropy = -409.77760374 energy(sigma->0) = -409.79379301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) :-0.2506379E+00 (-0.1572936E-02) number of electron 674.0000009 magnetization 25.5095163 augmentation part 199.9673449 magnetization 19.6526196 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.453362 electrons x Angstroem Tr[quadrupol] -14401.396979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006013 eV added-field ion interaction 51.284039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57835E+00 rms(broyden)= 0.57835E+00 rms(prec ) = 0.66980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7978 4.3273 2.4494 1.4043 1.4043 1.1366 0.6829 0.6829 0.6517 0.6517 0.5533 0.3817 0.3817 0.1245 0.2865 0.2865 0.2671 0.2671 0.2244 0.2131 0.1854 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.93024231 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400172.08994698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45798215 PAW double counting = 61725.63740235 -60101.81820065 entropy T*S EENTRO = -0.02402678 eigenvalues EBANDS = -2496.35707526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05252556 eV energy without entropy = -410.02849878 energy(sigma->0) = -410.04451663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) : 0.6786603E-01 (-0.2924922E-03) number of electron 674.0000009 magnetization 28.4699998 augmentation part 199.9687341 magnetization 22.4915028 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.472708 electrons x Angstroem Tr[quadrupol] -14401.460696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006537 eV added-field ion interaction 54.882903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56373E+00 rms(broyden)= 0.56373E+00 rms(prec ) = 0.64758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8724 4.3896 2.9431 2.3499 1.3468 1.3468 0.6869 0.6869 0.6626 0.6626 0.6371 0.6371 0.3805 0.3805 0.3794 0.1245 0.2971 0.2549 0.2419 0.2300 0.1854 0.1943 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.52858284 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400170.74159934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.50566806 PAW double counting = 61729.31190214 -60105.49251250 entropy T*S EENTRO = -0.02489559 eigenvalues EBANDS = -2501.28290245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98465953 eV energy without entropy = -409.95976394 energy(sigma->0) = -409.97636100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15197 total energy-change (2. order) : 0.8123734E+00 (-0.1687345E-01) number of electron 674.0000009 magnetization 31.8210786 augmentation part 200.0347201 magnetization 24.1448237 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.535795 electrons x Angstroem Tr[quadrupol] -14399.112565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008399 eV added-field ion interaction 43.024095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62003E+00 rms(broyden)= 0.62002E+00 rms(prec ) = 0.74109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0007 5.2832 4.9591 2.3804 1.3545 1.3545 0.8647 0.8647 0.6831 0.6831 0.6500 0.6500 0.4881 0.3806 0.3806 0.1245 0.3201 0.3201 0.2482 0.2482 0.2285 0.1855 0.1935 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.66791266 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400145.13839377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36949808 PAW double counting = 61767.42244278 -60143.71961066 entropy T*S EENTRO = -0.02232196 eigenvalues EBANDS = -2514.96291060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.17228617 eV energy without entropy = -409.14996421 energy(sigma->0) = -409.16484552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15927 total energy-change (2. order) : 0.4781655E+00 (-0.1757766E-01) number of electron 674.0000009 magnetization 36.0162217 augmentation part 200.0622626 magnetization 26.6593360 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.593767 electrons x Angstroem Tr[quadrupol] -14397.266091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010314 eV added-field ion interaction 37.049695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65754E+00 rms(broyden)= 0.65753E+00 rms(prec ) = 0.77197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0584 7.2006 4.9979 2.4187 1.3644 1.3644 0.9298 0.9298 0.6801 0.6801 0.6535 0.6535 0.4906 0.3806 0.3806 0.1245 0.3194 0.3194 0.2551 0.2551 0.2271 0.2271 0.1854 0.1937 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.69159750 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400125.52837473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.24780074 PAW double counting = 61775.66425319 -60151.93277627 entropy T*S EENTRO = -0.00993407 eigenvalues EBANDS = -2529.03778435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69412067 eV energy without entropy = -408.68418661 energy(sigma->0) = -408.69080932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15454 total energy-change (2. order) : 0.7857798E+00 (-0.1378029E-01) number of electron 674.0000009 magnetization 26.5710381 augmentation part 200.0450805 magnetization 16.2222606 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.722941 electrons x Angstroem Tr[quadrupol] -14395.573298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015290 eV added-field ion interaction 38.638890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73377E+00 rms(broyden)= 0.73377E+00 rms(prec ) = 0.79638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9400 6.7733 2.3175 1.9335 1.5650 1.4062 1.4062 0.9183 0.9183 0.6817 0.6817 0.6266 0.6266 0.5767 0.3804 0.3804 0.1245 0.3358 0.3165 0.2666 0.2457 0.2412 0.2288 0.1855 0.1935 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.27581597 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400103.31071070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.34449879 PAW double counting = 61808.13593361 -60184.40816924 entropy T*S EENTRO = -0.00684990 eigenvalues EBANDS = -2553.14995669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.90834085 eV energy without entropy = -407.90149096 energy(sigma->0) = -407.90605756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17090 total energy-change (2. order) :-0.2989843E+01 (-0.7851649E-01) number of electron 674.0000009 magnetization 18.9813215 augmentation part 200.0004162 magnetization 11.5743991 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.384417 electrons x Angstroem Tr[quadrupol] -14400.804732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004323 eV added-field ion interaction 33.162407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64375E+00 rms(broyden)= 0.64373E+00 rms(prec ) = 0.72725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 9.3655 2.0574 2.0574 2.2555 1.4745 1.4745 0.9848 0.9848 0.6805 0.6805 0.6168 0.6168 0.5858 0.3805 0.3805 0.3944 0.1245 0.3507 0.3065 0.2472 0.2472 0.2286 0.1855 0.1933 0.2051 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.81030007 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400176.18231659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.17340500 PAW double counting = 61709.99513616 -60086.22575161 entropy T*S EENTRO = -0.02002788 eigenvalues EBANDS = -2474.66002667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89818421 eV energy without entropy = -410.87815632 energy(sigma->0) = -410.89150824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17172 total energy-change (2. order) :-0.1718199E+01 (-0.7908962E-01) number of electron 674.0000009 magnetization 10.3730122 augmentation part 199.8987386 magnetization 6.4809036 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.038247 electrons x Angstroem Tr[quadrupol] -14405.305593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 3.755933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63148E+00 rms(broyden)= 0.63145E+00 rms(prec ) = 0.64972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 12.1809 2.3179 2.3179 2.2075 1.5570 1.5570 1.0487 1.0487 0.6808 0.6808 0.6216 0.6216 0.5313 0.5313 0.3807 0.3807 0.3512 0.1245 0.3056 0.2765 0.2457 0.2457 0.2288 0.1935 0.1705 0.1855 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40810674 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400254.43272480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54870785 PAW double counting = 61639.50444292 -60015.80942907 entropy T*S EENTRO = -0.02020303 eigenvalues EBANDS = -2367.02638143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.61638351 eV energy without entropy = -412.59618048 energy(sigma->0) = -412.60964916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16926 total energy-change (2. order) :-0.2407073E+01 (-0.5224329E-01) number of electron 674.0000009 magnetization 5.7375848 augmentation part 199.8143264 magnetization 4.1725208 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.410778 electrons x Angstroem Tr[quadrupol] -14410.333620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004937 eV added-field ion interaction -40.338911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47381E+00 rms(broyden)= 0.47378E+00 rms(prec ) = 0.49982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1716 13.4969 2.3340 2.3340 2.1895 1.5888 1.5888 1.0326 1.0326 0.6809 0.6809 0.6265 0.6265 0.5111 0.5111 0.3807 0.3807 0.1245 0.3509 0.2918 0.2918 0.2898 0.2479 0.2479 0.2284 0.1702 0.1941 0.1856 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.30836920 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400344.04451719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33360714 PAW double counting = 61583.27290614 -59959.64007695 entropy T*S EENTRO = 0.01596243 eigenvalues EBANDS = -2233.48080501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02345692 eV energy without entropy = -415.03941935 energy(sigma->0) = -415.02877773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15308 total energy-change (2. order) :-0.8507909E+00 (-0.1239142E-01) number of electron 674.0000009 magnetization 5.6272676 augmentation part 199.7252271 magnetization 4.6402298 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.644882 electrons x Angstroem Tr[quadrupol] -14412.738797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012167 eV added-field ion interaction -61.404181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39804E+00 rms(broyden)= 0.39790E+00 rms(prec ) = 0.44768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1437 13.6232 2.3420 2.3420 2.1965 1.5958 1.5958 1.0054 1.0054 0.6807 0.6807 0.6324 0.6324 0.4984 0.4984 0.3816 0.3816 0.3479 0.3014 0.3014 0.1245 0.2999 0.2526 0.2516 0.2373 0.2293 0.1934 0.1855 0.1707 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.23586916 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400381.13252392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55102929 PAW double counting = 61557.54877585 -59934.03604464 entropy T*S EENTRO = 0.00977685 eigenvalues EBANDS = -2175.26222770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87424781 eV energy without entropy = -415.88402466 energy(sigma->0) = -415.87750676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) : 0.3276722E-01 (-0.7576677E-03) number of electron 674.0000009 magnetization 5.1942985 augmentation part 199.8153929 magnetization 4.2971254 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.627842 electrons x Angstroem Tr[quadrupol] -14412.597282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011532 eV added-field ion interaction -59.781699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36552E+00 rms(broyden)= 0.36548E+00 rms(prec ) = 0.41513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 14.3095 2.4186 2.4186 2.0476 1.6146 1.6146 1.0098 1.0098 0.6777 0.6777 0.6339 0.6339 0.6508 0.6508 0.5195 0.5195 0.3807 0.3807 0.1245 0.3422 0.3138 0.2875 0.2459 0.2459 0.2291 0.2129 0.1937 0.1854 0.1704 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.85898586 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400372.78121283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55016903 PAW double counting = 61554.77432274 -59931.29320332 entropy T*S EENTRO = 0.00852294 eigenvalues EBANDS = -2185.17016233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84148059 eV energy without entropy = -415.85000353 energy(sigma->0) = -415.84432157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12180 total energy-change (2. order) :-0.1882402E+00 (-0.1897885E-02) number of electron 674.0000009 magnetization 4.3415269 augmentation part 199.8426158 magnetization 3.6061919 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.642097 electrons x Angstroem Tr[quadrupol] -14412.846644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012062 eV added-field ion interaction -61.138972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34911E+00 rms(broyden)= 0.34910E+00 rms(prec ) = 0.41157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 15.6096 2.5264 2.5264 1.8100 1.8100 1.6497 1.0065 1.0065 0.9643 0.9643 0.6787 0.6787 0.6175 0.6175 0.5308 0.5308 0.3805 0.3805 0.1245 0.3413 0.3413 0.3177 0.2749 0.2449 0.2449 0.2288 0.2078 0.1935 0.1855 0.1704 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.50118263 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400369.83852571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28563488 PAW double counting = 61602.29910041 -59979.32331698 entropy T*S EENTRO = 0.00751902 eigenvalues EBANDS = -2186.17241238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02972082 eV energy without entropy = -416.03723984 energy(sigma->0) = -416.03222716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13100 total energy-change (2. order) :-0.2180778E+00 (-0.3103953E-02) number of electron 674.0000009 magnetization 3.3498173 augmentation part 199.8497395 magnetization 2.8197254 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.689913 electrons x Angstroem Tr[quadrupol] -14413.386183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013925 eV added-field ion interaction -63.633452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31200E+00 rms(broyden)= 0.31199E+00 rms(prec ) = 0.37746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 17.6187 2.3750 2.3750 2.1499 2.1499 1.3548 1.3548 1.3774 0.9183 0.9183 0.6801 0.6801 0.5888 0.5888 0.5917 0.4964 0.4964 0.3803 0.3803 0.3481 0.1245 0.3190 0.2881 0.2286 0.2470 0.2470 0.2405 0.1936 0.1853 0.1853 0.1705 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.00484006 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400369.41216168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93327348 PAW double counting = 61654.33052345 -60031.95297201 entropy T*S EENTRO = 0.00461699 eigenvalues EBANDS = -2183.36701621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24779859 eV energy without entropy = -416.25241559 energy(sigma->0) = -416.24933759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13864 total energy-change (2. order) :-0.2790841E+00 (-0.4472586E-02) number of electron 674.0000009 magnetization 2.0444322 augmentation part 199.9814675 magnetization 1.6888618 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.676144 electrons x Angstroem Tr[quadrupol] -14413.225022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013375 eV added-field ion interaction -60.346147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26679E+00 rms(broyden)= 0.26676E+00 rms(prec ) = 0.33716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 19.8332 2.3545 2.3545 2.1063 2.1063 1.4824 1.3944 1.3944 0.9036 0.9036 0.6809 0.6809 0.6223 0.6223 0.5685 0.5474 0.5474 0.3805 0.3805 0.3795 0.1245 0.3313 0.3313 0.2984 0.2506 0.2437 0.2437 0.2286 0.1937 0.1854 0.1839 0.1708 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.29269490 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400340.65957948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39128836 PAW double counting = 61676.71809568 -60054.86544779 entropy T*S EENTRO = 0.00371957 eigenvalues EBANDS = -2214.61875127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52688272 eV energy without entropy = -416.53060229 energy(sigma->0) = -416.52812258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11999 total energy-change (2. order) :-0.6138408E-01 (-0.1562286E-02) number of electron 674.0000009 magnetization 1.2564990 augmentation part 200.0119935 magnetization 1.1523769 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.701310 electrons x Angstroem Tr[quadrupol] -14413.389661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014389 eV added-field ion interaction -60.499793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23688E+00 rms(broyden)= 0.23687E+00 rms(prec ) = 0.30046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 21.0781 2.5058 2.5058 2.0503 2.0503 1.5815 1.3807 1.3807 0.9182 0.9182 0.6823 0.6823 0.7415 0.7415 0.5440 0.5440 0.4907 0.4907 0.3805 0.3805 0.3461 0.3461 0.1245 0.3047 0.2705 0.2449 0.2449 0.2282 0.2370 0.1936 0.1854 0.1837 0.1705 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.13803466 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400332.02609086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23417284 PAW double counting = 61663.46086807 -60041.63968984 entropy T*S EENTRO = 0.00367019 eigenvalues EBANDS = -2222.97032916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58826679 eV energy without entropy = -416.59193698 energy(sigma->0) = -416.58949019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11234 total energy-change (2. order) :-0.5570260E-01 (-0.9319181E-03) number of electron 674.0000009 magnetization 1.3798704 augmentation part 200.0387495 magnetization 1.4110188 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.691238 electrons x Angstroem Tr[quadrupol] -14413.089213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013979 eV added-field ion interaction -57.568479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18955E+00 rms(broyden)= 0.18954E+00 rms(prec ) = 0.23507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 21.0541 2.5052 2.5052 2.0563 2.0563 1.6032 1.4339 1.4339 0.9273 0.9273 0.6831 0.6831 0.7613 0.7613 0.5597 0.5597 0.3804 0.3804 0.4663 0.4663 0.4513 0.3598 0.1245 0.3081 0.2606 0.2606 0.2556 0.2286 0.2433 0.2433 0.1937 0.1854 0.1836 0.1707 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.06975929 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400316.73232162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05644943 PAW double counting = 61664.48626690 -60042.74779103 entropy T*S EENTRO = 0.00286889 eigenvalues EBANDS = -2240.99029856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64396939 eV energy without entropy = -416.64683829 energy(sigma->0) = -416.64492569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10502 total energy-change (2. order) :-0.1584217E+00 (-0.3556082E-03) number of electron 674.0000009 magnetization 1.5722011 augmentation part 200.0544801 magnetization 1.5719713 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.653787 electrons x Angstroem Tr[quadrupol] -14412.588952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012505 eV added-field ion interaction -52.498803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16460E+00 rms(broyden)= 0.16460E+00 rms(prec ) = 0.20356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 21.1458 2.5331 2.5331 2.0497 2.0497 1.5961 1.4877 1.4877 1.0053 1.0053 0.8207 0.8207 0.6813 0.6813 0.5973 0.5973 0.5414 0.4949 0.4949 0.3804 0.3804 0.3639 0.1245 0.3140 0.3140 0.2998 0.2559 0.2447 0.2447 0.2288 0.2233 0.1937 0.1854 0.1836 0.1706 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.14090858 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400301.41869972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82487302 PAW double counting = 61669.36046070 -60047.66310209 entropy T*S EENTRO = 0.00251914 eigenvalues EBANDS = -2261.26044801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80239108 eV energy without entropy = -416.80491022 energy(sigma->0) = -416.80323079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.1018361E+00 (-0.3885722E-03) number of electron 674.0000009 magnetization 1.7004860 augmentation part 200.0724795 magnetization 1.6508166 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.602117 electrons x Angstroem Tr[quadrupol] -14411.946350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010606 eV added-field ion interaction -46.553235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15451E+00 rms(broyden)= 0.15451E+00 rms(prec ) = 0.19205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 21.5207 2.6337 2.6337 2.0562 2.0562 1.5848 1.4384 1.4384 1.2059 1.2059 0.8719 0.8719 0.6808 0.6808 0.5923 0.5923 0.5408 0.5408 0.5396 0.3804 0.3804 0.3915 0.1245 0.3331 0.3331 0.2988 0.2701 0.2455 0.2455 0.2285 0.2347 0.1936 0.1706 0.1717 0.1854 0.1841 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.08837488 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400282.69334289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64731173 PAW double counting = 61670.70840186 -60049.02066026 entropy T*S EENTRO = 0.00280383 eigenvalues EBANDS = -2285.84821364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90422719 eV energy without entropy = -416.90703101 energy(sigma->0) = -416.90516179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.8190559E-01 (-0.5754234E-03) number of electron 674.0000009 magnetization 1.5599348 augmentation part 200.0986118 magnetization 1.4595283 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.527588 electrons x Angstroem Tr[quadrupol] -14411.429123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008143 eV added-field ion interaction -29.772002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13501E+00 rms(broyden)= 0.13500E+00 rms(prec ) = 0.17010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 22.0014 2.7760 2.7760 2.0753 2.0753 1.5919 1.3768 1.3768 1.3058 1.3058 0.9099 0.9099 0.6811 0.6811 0.6320 0.6320 0.5806 0.5806 0.4843 0.4843 0.3804 0.3804 0.3468 0.3468 0.1245 0.3197 0.2885 0.2529 0.2455 0.2455 0.2283 0.2335 0.1937 0.1854 0.1836 0.1706 0.1720 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.87207094 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400256.95548209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46183948 PAW double counting = 61669.16830958 -60047.48491555 entropy T*S EENTRO = 0.00232263 eigenvalues EBANDS = -2328.26137509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98613277 eV energy without entropy = -416.98845541 energy(sigma->0) = -416.98690699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.8588523E-01 (-0.5521873E-03) number of electron 674.0000009 magnetization 1.8245808 augmentation part 200.1248103 magnetization 1.7063537 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.461067 electrons x Angstroem Tr[quadrupol] -14410.261949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006219 eV added-field ion interaction -28.769509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97448E-01 rms(broyden)= 0.97446E-01 rms(prec ) = 0.11880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 21.8735 2.9172 2.9172 2.0782 2.0782 1.9096 1.4691 1.4691 1.2727 1.2727 1.0080 1.0080 0.6816 0.6816 0.7056 0.7056 0.5738 0.5738 0.5150 0.5150 0.3804 0.3804 0.4190 0.1245 0.3314 0.3314 0.2986 0.2986 0.2521 0.2451 0.2451 0.2282 0.2320 0.1937 0.1854 0.1836 0.1706 0.1720 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.87648796 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400231.37551864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26934157 PAW double counting = 61667.21595222 -60045.55877412 entropy T*S EENTRO = 0.00219331 eigenvalues EBANDS = -2354.71279760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07201800 eV energy without entropy = -417.07421131 energy(sigma->0) = -417.07274910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12592 total energy-change (2. order) :-0.1903537E+00 (-0.1035871E-02) number of electron 674.0000009 magnetization 2.0425274 augmentation part 200.1491838 magnetization 1.8012482 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.330689 electrons x Angstroem Tr[quadrupol] -14408.418806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003199 eV added-field ion interaction -18.660901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67836E-01 rms(broyden)= 0.67831E-01 rms(prec ) = 0.73785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 21.7037 3.2009 3.2009 2.3727 2.0853 2.0853 1.6622 1.6622 1.3014 1.3014 0.9741 0.9741 0.6815 0.6815 0.7004 0.7004 0.5772 0.5772 0.5346 0.5346 0.5272 0.3804 0.3804 0.1245 0.3573 0.3353 0.3353 0.3073 0.2869 0.2508 0.2447 0.2447 0.2283 0.2324 0.1937 0.1854 0.1836 0.1706 0.1720 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.98811608 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400189.35900617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95623794 PAW double counting = 61671.68816455 -60050.04870202 entropy T*S EENTRO = 0.00194377 eigenvalues EBANDS = -2406.70022318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26237173 eV energy without entropy = -417.26431550 energy(sigma->0) = -417.26301965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13422 total energy-change (2. order) :-0.6483769E-01 (-0.1664401E-02) number of electron 674.0000009 magnetization 1.3253610 augmentation part 200.1790919 magnetization 0.9582688 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.144404 electrons x Angstroem Tr[quadrupol] -14405.815935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000610 eV added-field ion interaction -5.132838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65023E-01 rms(broyden)= 0.65015E-01 rms(prec ) = 0.66184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 22.0550 3.8379 2.8793 2.8793 2.0965 2.0965 1.8359 1.8359 1.3399 1.3399 0.9414 0.9414 0.6815 0.6815 0.7568 0.7568 0.5807 0.5807 0.6234 0.6234 0.4871 0.4871 0.3804 0.3804 0.1245 0.3544 0.3266 0.3266 0.2893 0.2893 0.2503 0.2448 0.2448 0.2282 0.2320 0.1937 0.1854 0.1836 0.1706 0.1720 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.51876884 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400129.24012108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74646973 PAW double counting = 61681.90840792 -60060.30570001 entropy T*S EENTRO = 0.00256907 eigenvalues EBANDS = -2480.16870120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32720942 eV energy without entropy = -417.32977849 energy(sigma->0) = -417.32806578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11792 total energy-change (2. order) :-0.5455131E-01 (-0.6570541E-03) number of electron 674.0000009 magnetization 0.7549652 augmentation part 200.1932538 magnetization 0.5004849 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.088059 electrons x Angstroem Tr[quadrupol] -14404.706207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction -2.604579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48848E-01 rms(broyden)= 0.48845E-01 rms(prec ) = 0.50572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 22.3305 4.9369 2.6922 2.0980 2.0980 2.2744 2.2744 1.7016 1.3645 1.3645 0.9173 0.9173 0.8227 0.8227 0.6815 0.6815 0.6958 0.6958 0.5780 0.5780 0.5022 0.5022 0.3804 0.3804 0.3768 0.1245 0.3357 0.3357 0.3093 0.2933 0.2739 0.2503 0.2446 0.2446 0.2282 0.2321 0.1937 0.1854 0.1836 0.1706 0.1720 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04741115 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400103.09293938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62238005 PAW double counting = 61689.14555279 -60067.61475504 entropy T*S EENTRO = 0.00167570 eigenvalues EBANDS = -2508.70218331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38176073 eV energy without entropy = -417.38343643 energy(sigma->0) = -417.38231930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10985 total energy-change (2. order) :-0.7395099E-01 (-0.3246206E-03) number of electron 674.0000009 magnetization 0.6296713 augmentation part 200.1996419 magnetization 0.4978843 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.084838 electrons x Angstroem Tr[quadrupol] -14404.485765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -2.256180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35429E-01 rms(broyden)= 0.35428E-01 rms(prec ) = 0.38487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 22.2873 5.9587 2.5413 2.0983 2.0983 2.2796 2.2796 1.4440 1.4440 1.3684 1.2069 0.9506 0.9506 0.6815 0.6815 0.7964 0.7964 0.5749 0.5749 0.6148 0.6148 0.4964 0.4964 0.3804 0.3804 0.1245 0.3721 0.3341 0.3341 0.3098 0.2888 0.2700 0.2503 0.2447 0.2447 0.2282 0.2321 0.1937 0.1854 0.1836 0.1706 0.1720 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39582616 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400096.79976760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52752930 PAW double counting = 61694.70426070 -60073.24170952 entropy T*S EENTRO = 0.00119143 eigenvalues EBANDS = -2515.25413950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45571171 eV energy without entropy = -417.45690314 energy(sigma->0) = -417.45610886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11606 total energy-change (2. order) :-0.8970543E-01 (-0.4795224E-03) number of electron 674.0000009 magnetization 0.5965430 augmentation part 200.2043162 magnetization 0.5074019 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.057610 electrons x Angstroem Tr[quadrupol] -14403.610538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -3.938502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29929E-01 rms(broyden)= 0.29927E-01 rms(prec ) = 0.33664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 22.2679 7.9253 2.5046 2.5046 2.0996 2.0996 2.2050 1.5427 1.5427 1.3625 1.3625 0.9735 0.9735 0.8950 0.8950 0.6815 0.6815 0.6630 0.6630 0.5773 0.5773 0.5099 0.5099 0.3804 0.3804 0.4339 0.1245 0.3524 0.3291 0.3291 0.3059 0.2905 0.2658 0.2501 0.2446 0.2446 0.2282 0.2322 0.1937 0.1854 0.1836 0.1706 0.1720 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.71361758 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400084.42823072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42809778 PAW double counting = 61703.66618098 -60082.25939424 entropy T*S EENTRO = 0.00113473 eigenvalues EBANDS = -2525.87792056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54541714 eV energy without entropy = -417.54655187 energy(sigma->0) = -417.54579539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12543 total energy-change (2. order) :-0.9256399E-01 (-0.8554788E-03) number of electron 674.0000009 magnetization 0.1666319 augmentation part 200.2087534 magnetization 0.0830814 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.019483 electrons x Angstroem Tr[quadrupol] -14402.543107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.680755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36731E-01 rms(broyden)= 0.36730E-01 rms(prec ) = 0.38524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 22.9347 6.1910 2.0182 2.0182 2.5982 2.3391 1.6207 1.6207 1.1814 1.1814 0.9119 0.9119 0.5828 0.5828 0.6984 0.6609 0.6609 0.5307 0.5307 0.5383 0.4501 0.3747 0.3747 0.3217 0.3217 0.1568 0.1568 0.3110 0.1655 0.1727 0.1836 0.1887 0.1924 0.2865 0.2787 0.2584 0.2467 0.2467 0.2292 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.97145085 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400064.53301809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32525812 PAW double counting = 61711.52984237 -60090.15585420 entropy T*S EENTRO = 0.00109910 eigenvalues EBANDS = -2547.98785659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63798113 eV energy without entropy = -417.63908023 energy(sigma->0) = -417.63834750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11751 total energy-change (2. order) : 0.1940561E-02 (-0.3663806E-03) number of electron 674.0000009 magnetization 0.1942454 augmentation part 200.1944493 magnetization 0.1978521 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.067468 electrons x Angstroem Tr[quadrupol] -14403.262323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction -4.008545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20796E-01 rms(broyden)= 0.20794E-01 rms(prec ) = 0.25164E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 22.7998 7.5646 2.7739 2.0254 2.0254 1.9984 1.8272 1.8272 1.3031 1.3031 0.8999 0.8999 0.8494 0.5788 0.5788 0.6998 0.6998 0.5866 0.5157 0.5157 0.4558 0.4355 0.3744 0.3466 0.3171 0.3171 0.1596 0.1596 0.3079 0.1655 0.1727 0.1835 0.1893 0.1921 0.2788 0.2767 0.2574 0.2480 0.2450 0.2293 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64353804 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400080.91480721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38056651 PAW double counting = 61702.54514370 -60081.10856638 entropy T*S EENTRO = 0.00120502 eigenvalues EBANDS = -2529.39421756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63604057 eV energy without entropy = -417.63724559 energy(sigma->0) = -417.63644225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10969 total energy-change (2. order) :-0.4811166E-01 (-0.1633961E-03) number of electron 674.0000009 magnetization 0.2037778 augmentation part 200.1895571 magnetization 0.1852442 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.057870 electrons x Angstroem Tr[quadrupol] -14402.919691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -2.747631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13948E-01 rms(broyden)= 0.13947E-01 rms(prec ) = 0.14744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 22.7540 8.9628 2.7997 2.0209 2.0209 1.9986 1.9986 1.8706 1.3840 1.3840 0.8990 0.8990 0.9128 0.7569 0.7569 0.5778 0.5778 0.5846 0.5325 0.5325 0.4638 0.4638 0.4005 0.3583 0.3457 0.3159 0.3159 0.3060 0.1618 0.1618 0.1655 0.1728 0.1835 0.1897 0.1920 0.2786 0.2682 0.2294 0.2329 0.2460 0.2460 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90448771 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400074.58523098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34365646 PAW double counting = 61700.92584313 -60079.44590397 entropy T*S EENTRO = 0.00113132 eigenvalues EBANDS = -2537.03923320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68415224 eV energy without entropy = -417.68528356 energy(sigma->0) = -417.68452934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.4586107E-01 (-0.1385995E-03) number of electron 674.0000009 magnetization 0.0406826 augmentation part 200.1865656 magnetization 0.0104422 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.049402 electrons x Angstroem Tr[quadrupol] -14402.541450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction -3.672129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10521E-01 rms(broyden)= 0.10521E-01 rms(prec ) = 0.11339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 22.9512 9.8184 2.7802 1.9949 1.9949 1.9916 1.9916 2.0219 1.5353 1.5353 1.0431 0.8951 0.8951 0.7795 0.7795 0.5928 0.5928 0.5805 0.5805 0.5882 0.4977 0.4977 0.4256 0.3643 0.3643 0.3353 0.3157 0.3157 0.1631 0.1631 0.3037 0.1655 0.1728 0.1835 0.1898 0.1920 0.2753 0.2688 0.2295 0.2330 0.2484 0.2484 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98001667 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400070.34591168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30782017 PAW double counting = 61699.67269639 -60078.16272601 entropy T*S EENTRO = 0.00105944 eigenvalues EBANDS = -2540.39406558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73001330 eV energy without entropy = -417.73107274 energy(sigma->0) = -417.73036645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.4042253E-01 (-0.5320091E-04) number of electron 674.0000009 magnetization -0.0204703 augmentation part 200.1889872 magnetization -0.0230742 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.060821 electrons x Angstroem Tr[quadrupol] -14402.438714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -5.428298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90369E-02 rms(broyden)= 0.90364E-02 rms(prec ) = 0.10731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4574 22.9577 10.5890 1.9964 1.9964 2.6788 2.1295 2.1295 2.1365 1.5289 1.5289 1.0946 0.8910 0.8910 0.8400 0.8400 0.5907 0.5907 0.6703 0.6703 0.5779 0.4966 0.4966 0.4294 0.4171 0.3728 0.3587 0.1603 0.1603 0.1655 0.1727 0.1835 0.1898 0.1917 0.3170 0.3170 0.3172 0.3045 0.2766 0.2295 0.2332 0.2463 0.2463 0.2476 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.22381041 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400069.31156440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26269258 PAW double counting = 61697.42524642 -60075.91464845 entropy T*S EENTRO = 0.00108117 eigenvalues EBANDS = -2539.66815087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77043583 eV energy without entropy = -417.77151700 energy(sigma->0) = -417.77079622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.4092251E-01 (-0.4018101E-04) number of electron 674.0000009 magnetization 0.0643432 augmentation part 200.1908423 magnetization 0.0712946 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.069267 electrons x Angstroem Tr[quadrupol] -14402.371052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction -6.595449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11077E-01 rms(broyden)= 0.11077E-01 rms(prec ) = 0.15234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 19.4849 8.2544 1.9775 1.9775 2.5002 2.1898 2.1898 1.4565 1.4565 1.3481 0.8170 0.8170 0.7979 0.7979 0.6824 0.6824 0.5309 0.5309 0.5203 0.5203 0.4734 0.4060 0.1250 0.3765 0.3434 0.1658 0.1702 0.1813 0.1813 0.1953 0.2087 0.3099 0.3067 0.2969 0.2885 0.2757 0.2273 0.2594 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.05662731 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400068.61090318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21985112 PAW double counting = 61696.08426581 -60074.57435832 entropy T*S EENTRO = 0.00107600 eigenvalues EBANDS = -2539.19901438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81135834 eV energy without entropy = -417.81243434 energy(sigma->0) = -417.81171701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) :-0.6589948E-02 (-0.1201224E-04) number of electron 674.0000009 magnetization 0.0535857 augmentation part 200.1899977 magnetization 0.0423840 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.068017 electrons x Angstroem Tr[quadrupol] -14402.354596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -6.679339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75426E-02 rms(broyden)= 0.75425E-02 rms(prec ) = 0.99065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 19.4032 9.2503 1.9638 1.9638 2.3932 2.3932 2.2793 1.4810 1.4810 1.4916 0.8380 0.8380 0.8257 0.8257 0.6526 0.6526 0.5407 0.5407 0.5825 0.5106 0.5106 0.4671 0.3986 0.1243 0.3684 0.3417 0.1658 0.1699 0.1794 0.1826 0.1937 0.2072 0.3137 0.3021 0.2969 0.2798 0.2274 0.2669 0.2532 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.97274194 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400068.90883382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21745829 PAW double counting = 61696.55629717 -60075.04531371 entropy T*S EENTRO = 0.00115486 eigenvalues EBANDS = -2538.82255034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81794829 eV energy without entropy = -417.81910315 energy(sigma->0) = -417.81833324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10361 total energy-change (2. order) :-0.2228882E-01 (-0.1872884E-04) number of electron 674.0000009 magnetization 0.0138747 augmentation part 200.1896454 magnetization 0.0052400 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.074896 electrons x Angstroem Tr[quadrupol] -14402.379581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction -7.354853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48828E-02 rms(broyden)= 0.48824E-02 rms(prec ) = 0.57058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 19.3602 10.0369 2.5312 2.5312 1.9712 1.9712 2.3077 1.4896 1.4896 1.3174 1.3174 0.8497 0.8497 0.7231 0.7231 0.6870 0.6870 0.5293 0.5293 0.5262 0.5262 0.4649 0.4357 0.1182 0.3686 0.3522 0.1658 0.1701 0.1791 0.1827 0.1935 0.2006 0.3147 0.3147 0.2970 0.2892 0.2274 0.2704 0.2551 0.2551 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.29719945 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400069.83812170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19727747 PAW double counting = 61696.99864260 -60075.49308090 entropy T*S EENTRO = 0.00115664 eigenvalues EBANDS = -2537.21440797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84023712 eV energy without entropy = -417.84139375 energy(sigma->0) = -417.84062266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10097 total energy-change (2. order) :-0.1336112E-01 (-0.1704512E-04) number of electron 674.0000009 magnetization 0.0091945 augmentation part 200.1890682 magnetization 0.0081865 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.089536 electrons x Angstroem Tr[quadrupol] -14402.564411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -6.922584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33325E-02 rms(broyden)= 0.33321E-02 rms(prec ) = 0.43275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 19.6711 10.1934 2.5843 2.5843 2.4478 1.9673 1.9673 1.4966 1.4966 1.5710 1.3003 0.8544 0.8544 0.7986 0.7986 0.6615 0.6615 0.5180 0.5180 0.5737 0.5151 0.5151 0.4527 0.4239 0.1231 0.3779 0.3456 0.1658 0.1698 0.1798 0.1824 0.1935 0.2008 0.3140 0.3140 0.2968 0.2859 0.2718 0.2275 0.2546 0.2486 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.72939817 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400072.19536715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18744645 PAW double counting = 61696.77298695 -60075.27234695 entropy T*S EENTRO = 0.00117624 eigenvalues EBANDS = -2535.28798926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85359824 eV energy without entropy = -417.85477448 energy(sigma->0) = -417.85399032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8669 total energy-change (2. order) :-0.2972022E-02 (-0.5457488E-05) number of electron 674.0000009 magnetization -0.0133607 augmentation part 200.1888414 magnetization -0.0144260 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.096832 electrons x Angstroem Tr[quadrupol] -14402.643531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction -7.197719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22978E-02 rms(broyden)= 0.22974E-02 rms(prec ) = 0.27917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4029 19.9104 10.3118 2.8601 2.7133 1.9661 1.9661 2.4580 1.7937 1.4804 1.4804 1.2543 0.8469 0.8469 0.9451 0.9451 0.7120 0.6472 0.6472 0.5265 0.5265 0.5266 0.5266 0.4584 0.4310 0.1236 0.3752 0.3477 0.1658 0.1698 0.1794 0.1826 0.1935 0.2009 0.3168 0.3168 0.2997 0.2934 0.2934 0.2277 0.2687 0.2528 0.2493 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.45422310 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400073.62567132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18650411 PAW double counting = 61696.16933626 -60074.66739506 entropy T*S EENTRO = 0.00116944 eigenvalues EBANDS = -2533.58583410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85657026 eV energy without entropy = -417.85773970 energy(sigma->0) = -417.85696007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8428 total energy-change (2. order) :-0.1979273E-02 (-0.5938344E-05) number of electron 674.0000009 magnetization -0.0077011 augmentation part 200.1890377 magnetization -0.0044915 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.104178 electrons x Angstroem Tr[quadrupol] -14402.695980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction -8.365476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24234E-02 rms(broyden)= 0.24229E-02 rms(prec ) = 0.31028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 14.0310 10.0954 2.9321 2.5785 1.6028 1.6028 1.8651 1.8651 1.7249 1.1710 0.9759 0.9759 0.7208 0.6490 0.6490 0.5971 0.5971 0.6111 0.5155 0.5155 0.4871 0.0791 0.3811 0.3680 0.3488 0.1656 0.1739 0.1703 0.1835 0.1962 0.3218 0.3016 0.2877 0.2261 0.2386 0.2456 0.2456 0.2510 0.2741 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.28642312 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400075.33462833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18608453 PAW double counting = 61695.24743134 -60073.74430740 entropy T*S EENTRO = 0.00121078 eigenvalues EBANDS = -2530.71186088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85854953 eV energy without entropy = -417.85976031 energy(sigma->0) = -417.85895312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7153 total energy-change (2. order) :-0.5945022E-03 (-0.2001416E-05) number of electron 674.0000009 magnetization 0.0035449 augmentation part 200.1888705 magnetization 0.0059382 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.106524 electrons x Angstroem Tr[quadrupol] -14402.688565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction -9.189461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16727E-02 rms(broyden)= 0.16724E-02 rms(prec ) = 0.21136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 13.9660 10.6146 3.3449 2.5764 1.5942 1.5942 1.8575 1.8575 1.7782 1.0598 1.0437 1.0437 0.7882 0.6434 0.6434 0.7051 0.6030 0.6030 0.5143 0.5143 0.4856 0.0814 0.4058 0.3831 0.3730 0.3493 0.1656 0.1701 0.1733 0.1835 0.1964 0.3184 0.3050 0.2906 0.2262 0.2660 0.2693 0.2385 0.2507 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.46242375 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400075.91393355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18669061 PAW double counting = 61694.98908371 -60073.48469959 entropy T*S EENTRO = 0.00119745 eigenvalues EBANDS = -2529.31100372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85914403 eV energy without entropy = -417.86034148 energy(sigma->0) = -417.85954318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6698 total energy-change (2. order) :-0.3366713E-03 (-0.1010716E-05) number of electron 674.0000009 magnetization 0.0052340 augmentation part 200.1886243 magnetization 0.0052022 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.108067 electrons x Angstroem Tr[quadrupol] -14402.686289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -9.645013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85553E-03 rms(broyden)= 0.85499E-03 rms(prec ) = 0.94976E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 13.9970 10.8870 3.5561 2.5919 1.6004 1.6004 1.8633 1.8633 1.8028 1.3201 1.3201 0.9253 0.9253 0.7015 0.6330 0.6330 0.5804 0.5804 0.5849 0.5849 0.5015 0.5015 0.0873 0.3828 0.3720 0.3491 0.1656 0.1693 0.1727 0.1837 0.1951 0.3209 0.2971 0.2971 0.3010 0.2262 0.2694 0.2645 0.2377 0.2508 0.2454 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.00686203 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400076.27820864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18736200 PAW double counting = 61694.91402069 -60073.40849450 entropy T*S EENTRO = 0.00118848 eigenvalues EBANDS = -2528.49330808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85948070 eV energy without entropy = -417.86066919 energy(sigma->0) = -417.85987687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6194 total energy-change (2. order) :-0.3299811E-03 (-0.9977260E-06) number of electron 674.0000009 magnetization 0.0024531 augmentation part 200.1886808 magnetization 0.0014384 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.110053 electrons x Angstroem Tr[quadrupol] -14402.689378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -10.150676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69734E-03 rms(broyden)= 0.69674E-03 rms(prec ) = 0.84330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 14.0597 10.9558 3.6404 2.6273 1.6117 1.6117 1.8831 1.8831 1.7409 1.4496 1.4496 0.9505 0.9505 0.6075 0.6075 0.7042 0.6206 0.6206 0.6540 0.5570 0.5102 0.5102 0.0918 0.3911 0.3911 0.3758 0.3492 0.1656 0.1690 0.1727 0.1837 0.1943 0.3221 0.3027 0.3027 0.2912 0.2261 0.2696 0.2625 0.2372 0.2510 0.2454 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.50118620 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400076.67769577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18741291 PAW double counting = 61694.66627875 -60073.15923482 entropy T*S EENTRO = 0.00119224 eigenvalues EBANDS = -2527.59004749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85981069 eV energy without entropy = -417.86100292 energy(sigma->0) = -417.86020810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6200 total energy-change (2. order) :-0.1180347E-03 (-0.5027754E-06) number of electron 674.0000009 magnetization 0.0017342 augmentation part 200.1886935 magnetization 0.0008632 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.112842 electrons x Angstroem Tr[quadrupol] -14402.917977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -6.031056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20997E-02 rms(broyden)= 0.20995E-02 rms(prec ) = 0.30838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2971 14.5236 11.1439 3.7973 2.6406 1.5744 1.5744 1.8874 1.8874 1.7074 1.4617 1.4617 1.0222 1.0222 0.6294 0.6294 0.7018 0.7018 0.6913 0.5685 0.5685 0.5097 0.5013 0.5013 0.0707 0.4028 0.3790 0.3597 0.3354 0.1656 0.1689 0.1723 0.1831 0.1963 0.3053 0.3053 0.2918 0.2918 0.2266 0.2377 0.2454 0.2454 0.2501 0.2629 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.62078762 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400076.86591473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18729457 PAW double counting = 61694.55891496 -60073.05130376 entropy T*S EENTRO = 0.00118438 eigenvalues EBANDS = -2531.52198907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85992872 eV energy without entropy = -417.86111310 energy(sigma->0) = -417.86032351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3405 total energy-change (2. order) :-0.4229870E-04 (-0.1006172E-06) number of electron 674.0000009 magnetization -0.0054688 augmentation part 200.1886839 magnetization -0.0062705 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.113287 electrons x Angstroem Tr[quadrupol] -14403.028629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction -4.026797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12612E-02 rms(broyden)= 0.12609E-02 rms(prec ) = 0.18621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 11.7754 8.0993 3.8925 2.1834 2.0375 1.8337 1.8337 1.7107 1.0006 1.0006 1.0923 1.0923 0.7824 0.5768 0.5768 0.6627 0.6627 0.0371 0.6052 0.5669 0.5669 0.5177 0.4642 0.4642 0.3684 0.3552 0.1655 0.1692 0.1841 0.1941 0.3090 0.3090 0.2224 0.2909 0.2836 0.2698 0.2652 0.2360 0.2417 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62504460 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400077.02803675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18731028 PAW double counting = 61694.57465652 -60073.06729607 entropy T*S EENTRO = 0.00118947 eigenvalues EBANDS = -2533.36393638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85997102 eV energy without entropy = -417.86116049 energy(sigma->0) = -417.86036751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6249 total energy-change (2. order) :-0.1168019E-03 (-0.5125096E-06) number of electron 674.0000009 magnetization -0.0039375 augmentation part 200.1887789 magnetization -0.0032705 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.113623 electrons x Angstroem Tr[quadrupol] -14403.091532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -3.360723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10276E-02 rms(broyden)= 0.10269E-02 rms(prec ) = 0.14820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 11.7022 8.5075 4.0339 2.2133 2.0311 1.8747 1.8747 1.7158 0.9952 0.9952 1.0806 1.0806 0.8740 0.5756 0.5756 0.6224 0.6224 0.6505 0.6505 0.0180 0.5529 0.5529 0.4764 0.4764 0.3885 0.3639 0.1655 0.1692 0.1844 0.1934 0.3366 0.3109 0.3067 0.2219 0.2326 0.2885 0.2785 0.2691 0.2607 0.2412 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29111595 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400077.50050939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18735012 PAW double counting = 61694.52835458 -60073.02142085 entropy T*S EENTRO = 0.00120260 eigenvalues EBANDS = -2533.55727814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86008782 eV energy without entropy = -417.86129042 energy(sigma->0) = -417.86048869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3620 total energy-change (2. order) :-0.4845099E-04 (-0.1270562E-06) number of electron 674.0000009 magnetization -0.0019921 augmentation part 200.1887448 magnetization -0.0015066 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.113747 electrons x Angstroem Tr[quadrupol] -14403.097371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -3.364364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82546E-03 rms(broyden)= 0.82499E-03 rms(prec ) = 0.12154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1958 11.6884 8.8024 4.0732 2.4174 1.9180 1.9180 1.7639 1.7639 0.9960 0.9960 1.0668 1.0668 0.9962 0.6898 0.6898 0.5757 0.5757 0.0222 0.6837 0.6352 0.5341 0.5341 0.5204 0.4736 0.4242 0.3835 0.1655 0.1691 0.1860 0.1895 0.3460 0.3258 0.3048 0.3048 0.2223 0.2786 0.2764 0.2340 0.2398 0.2628 0.2606 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28747403 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400077.60758803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18748272 PAW double counting = 61694.54828409 -60073.04129079 entropy T*S EENTRO = 0.00120036 eigenvalues EBANDS = -2533.44679595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86013627 eV energy without entropy = -417.86133663 energy(sigma->0) = -417.86053639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2758 total energy-change (2. order) :-0.4670428E-04 (-0.3062628E-07) number of electron 674.0000009 magnetization -0.0005777 augmentation part 200.1887245 magnetization -0.0003791 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.113819 electrons x Angstroem Tr[quadrupol] -14403.099758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -3.366517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42236E-03 rms(broyden)= 0.42146E-03 rms(prec ) = 0.61723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1946 11.6465 8.8614 4.1868 2.6788 1.9860 1.9860 1.7037 1.7037 0.9883 0.9883 1.2185 1.0809 1.0809 0.7126 0.7126 0.7191 0.5806 0.5806 0.0210 0.6257 0.5922 0.5922 0.5253 0.4615 0.4615 0.3870 0.1655 0.1692 0.1854 0.1854 0.3539 0.3370 0.2199 0.2199 0.3070 0.3070 0.2332 0.2955 0.2783 0.2696 0.2628 0.2452 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28532035 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400077.65116428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18753609 PAW double counting = 61694.58696451 -60073.08003304 entropy T*S EENTRO = 0.00119847 eigenvalues EBANDS = -2533.40110237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86018298 eV energy without entropy = -417.86138144 energy(sigma->0) = -417.86058247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3157 total energy-change (2. order) :-0.3798267E-04 (-0.4560248E-07) number of electron 674.0000009 magnetization -0.0008628 augmentation part 200.1886923 magnetization -0.0009256 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.114082 electrons x Angstroem Tr[quadrupol] -14403.087594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -3.714666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18030E-03 rms(broyden)= 0.17816E-03 rms(prec ) = 0.20633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2076 11.6895 9.4477 4.4409 2.6945 2.3343 1.7325 1.7325 1.6033 1.6033 1.0000 1.0000 1.0772 1.0772 0.7810 0.6950 0.6950 0.5970 0.5970 0.0110 0.6491 0.6491 0.5746 0.5214 0.4549 0.4549 0.4161 0.3775 0.1655 0.1707 0.1683 0.1837 0.1995 0.3533 0.3345 0.2198 0.3044 0.3044 0.2332 0.2899 0.2781 0.2695 0.2616 0.2441 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93716981 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400077.73770220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18759667 PAW double counting = 61694.61535104 -60073.10851722 entropy T*S EENTRO = 0.00119473 eigenvalues EBANDS = -2532.96641109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86022096 eV energy without entropy = -417.86141568 energy(sigma->0) = -417.86061920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3170 total energy-change (2. order) :-0.4382203E-04 (-0.4412405E-07) number of electron 674.0000009 magnetization -0.0010833 augmentation part 200.1886581 magnetization -0.0011100 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.114445 electrons x Angstroem Tr[quadrupol] -14403.080049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction -4.067939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12675E-03 rms(broyden)= 0.12375E-03 rms(prec ) = 0.14503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1796 9.9554 8.7682 3.9951 2.6577 2.4192 1.9740 1.5850 1.4101 1.4101 1.0192 1.0192 0.8971 0.0014 0.7276 0.5157 0.5157 0.6636 0.5803 0.5803 0.6164 0.6164 0.4471 0.4017 0.1655 0.1707 0.1692 0.1936 0.3545 0.3415 0.3324 0.2294 0.2405 0.2459 0.2527 0.2527 0.2676 0.2845 0.3057 0.2987 0.3019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58389458 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400077.90416070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18768515 PAW double counting = 61694.59684924 -60073.09000539 entropy T*S EENTRO = 0.00119486 eigenvalues EBANDS = -2532.44681983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86026478 eV energy without entropy = -417.86145964 energy(sigma->0) = -417.86066307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3052 total energy-change (2. order) :-0.1533359E-04 (-0.3599326E-07) number of electron 674.0000009 magnetization -0.0000408 augmentation part 200.1886590 magnetization 0.0000046 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.114687 electrons x Angstroem Tr[quadrupol] -14403.067824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -4.418728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11889E-03 rms(broyden)= 0.11569E-03 rms(prec ) = 0.14206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 10.1179 8.7478 4.0969 2.9041 2.4250 1.9776 1.5809 1.3992 1.3992 1.3191 0.9891 0.8928 0.0007 0.7231 0.7231 0.6645 0.6645 0.5306 0.5306 0.5774 0.5774 0.4518 0.4518 0.3849 0.1655 0.1690 0.1705 0.1923 0.3432 0.3380 0.3340 0.2228 0.2331 0.2460 0.2532 0.2532 0.3053 0.2999 0.2873 0.2672 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.23310346 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400077.98609646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18771326 PAW double counting = 61694.57407686 -60073.06717950 entropy T*S EENTRO = 0.00119513 eigenvalues EBANDS = -2532.01419018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86028011 eV energy without entropy = -417.86147525 energy(sigma->0) = -417.86067849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3068 total energy-change (2. order) :-0.1952676E-04 (-0.3679223E-07) number of electron 674.0000009 magnetization 0.0016953 augmentation part 200.1886349 magnetization 0.0015436 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.114866 electrons x Angstroem Tr[quadrupol] -14403.036039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000386 eV added-field ion interaction -5.111077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31245E-03 rms(broyden)= 0.31124E-03 rms(prec ) = 0.45544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 10.1126 8.7622 4.4254 3.1974 2.4132 1.9856 1.9856 1.5671 1.3614 1.3614 0.9430 0.9430 0.8775 0.0003 0.7209 0.6852 0.5347 0.5347 0.6131 0.6131 0.5406 0.5406 0.4444 0.3847 0.1656 0.1699 0.1699 0.1922 0.2054 0.3439 0.3397 0.3231 0.3231 0.3070 0.3042 0.2847 0.2320 0.2677 0.2541 0.2541 0.2526 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.54075320 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400078.03536693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18777192 PAW double counting = 61694.57673072 -60073.06977969 entropy T*S EENTRO = 0.00119464 eigenvalues EBANDS = -2531.27270081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86029964 eV energy without entropy = -417.86149428 energy(sigma->0) = -417.86069785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2794 total energy-change (2. order) :-0.1630588E-04 (-0.2339156E-07) number of electron 674.0000009 magnetization 0.0011985 augmentation part 200.1886250 magnetization 0.0007046 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.114981 electrons x Angstroem Tr[quadrupol] -14403.021969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction -5.459256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37923E-03 rms(broyden)= 0.37824E-03 rms(prec ) = 0.54825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2036 10.3778 8.7623 4.7509 3.3513 2.4149 2.0250 2.0250 1.5441 1.3749 1.3749 1.0920 0.9488 0.9488 0.0007 0.7069 0.6667 0.6667 0.5312 0.5312 0.6151 0.6151 0.5653 0.4494 0.4494 0.3857 0.1656 0.1696 0.1696 0.1938 0.1938 0.3441 0.3397 0.3397 0.2241 0.3054 0.3013 0.2852 0.2852 0.2677 0.2508 0.2508 0.2435 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19257426 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400078.09072108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18783438 PAW double counting = 61694.58415991 -60073.07722138 entropy T*S EENTRO = 0.00119265 eigenvalues EBANDS = -2530.86923200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86031595 eV energy without entropy = -417.86150860 energy(sigma->0) = -417.86071350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2342 total energy-change (2. order) :-0.2569701E-05 (-0.8264821E-08) number of electron 674.0000009 magnetization 0.0011985 augmentation part 200.1886250 magnetization 0.0007046 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.115036 electrons x Angstroem Tr[quadrupol] -14403.007688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction -5.805070 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.84675956 Ewald energy TEWEN = 350165.26046399 -Hartree energ DENC = -400078.13361088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18784420 PAW double counting = 61694.57822768 -60073.07130642 entropy T*S EENTRO = 0.00119477 eigenvalues EBANDS = -2530.48052473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86031852 eV energy without entropy = -417.86151329 energy(sigma->0) = -417.86071677 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8442 2 -73.8389 3 -73.8479 4 -73.8314 5 -73.8505 6 -73.8221 7 -73.8407 8 -73.8489 9 -73.8188 10 -73.8373 11 -73.8337 12 -73.8354 13 -73.8238 14 -73.8267 15 -73.8409 16 -73.8329 17 -74.3535 18 -74.3540 19 -74.3619 20 -74.3485 21 -74.3481 22 -74.3533 23 -74.3524 24 -74.3360 25 -74.3592 26 -74.3648 27 -74.3464 28 -74.3332 29 -74.3668 30 -74.3547 31 -74.3276 32 -74.3625 33 -74.3605 34 -74.3298 35 -74.3740 36 -74.3478 37 -74.3343 38 -74.3464 39 -74.3456 40 -74.3399 41 -74.3539 42 -74.3625 43 -74.3651 44 -74.3464 45 -74.3474 46 -74.3518 47 -74.3513 48 -74.3375 49 -73.9733 50 -73.8034 51 -74.0319 52 -73.8175 53 -73.8407 54 -73.8542 55 -73.8375 56 -73.8600 57 -73.8111 58 -73.8293 59 -73.8449 60 -73.8519 61 -73.8651 62 -73.8401 63 -73.8718 64 -73.8587 65 -40.8273 66 -40.6548 67 -39.9670 68 -40.3588 69 -77.4249 70 -76.9169 71 -76.5166 72 -76.5396 73 -94.7930 E-fermi : -0.1872 XC(G=0): -5.1722 alpha+bet : -5.3924 Fermi energy: -0.1871647467 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3000 1.00000 2 -21.9327 1.00000 3 -21.3084 1.00000 4 -20.8871 1.00000 5 -10.4782 1.00000 6 -9.7798 1.00000 7 -9.5594 1.00000 8 -9.1686 1.00000 9 -8.4270 1.00000 10 -7.9488 1.00000 11 -7.9438 1.00000 12 -7.9397 1.00000 13 -7.9381 1.00000 14 -7.9336 1.00000 15 -7.9305 1.00000 16 -7.3294 1.00000 17 -7.2616 1.00000 18 -7.1713 1.00000 19 -7.0122 1.00000 20 -7.0087 1.00000 21 -7.0070 1.00000 22 -6.8758 1.00000 23 -6.8669 1.00000 24 -6.8650 1.00000 25 -6.8647 1.00000 26 -6.8594 1.00000 27 -6.8549 1.00000 28 -6.8503 1.00000 29 -6.8489 1.00000 30 -6.8470 1.00000 31 -6.5834 1.00000 32 -6.5731 1.00000 33 -6.4552 1.00000 34 -6.4062 1.00000 35 -6.4030 1.00000 36 -6.3897 1.00000 37 -6.1211 1.00000 38 -6.1123 1.00000 39 -6.1076 1.00000 40 -6.1069 1.00000 41 -6.1038 1.00000 42 -6.1000 1.00000 43 -6.0984 1.00000 44 -6.0973 1.00000 45 -6.0947 1.00000 46 -6.0904 1.00000 47 -6.0896 1.00000 48 -6.0879 1.00000 49 -6.0851 1.00000 50 -6.0841 1.00000 51 -6.0824 1.00000 52 -6.0108 1.00000 53 -6.0055 1.00000 54 -6.0042 1.00000 55 -5.9461 1.00000 56 -5.9451 1.00000 57 -5.9359 1.00000 58 -5.9306 1.00000 59 -5.9299 1.00000 60 -5.9256 1.00000 61 -5.7845 1.00000 62 -5.7591 1.00000 63 -5.7500 1.00000 64 -5.7465 1.00000 65 -5.7421 1.00000 66 -5.7399 1.00000 67 -5.6337 1.00000 68 -5.6203 1.00000 69 -5.6156 1.00000 70 -5.6122 1.00000 71 -5.6099 1.00000 72 -5.6079 1.00000 73 -5.5207 1.00000 74 -5.2758 1.00000 75 -5.2688 1.00000 76 -5.2684 1.00000 77 -5.2646 1.00000 78 -5.2635 1.00000 79 -5.2591 1.00000 80 -5.1911 1.00000 81 -5.1772 1.00000 82 -5.1743 1.00000 83 -5.1366 1.00000 84 -5.1078 1.00000 85 -5.1055 1.00000 86 -5.1036 1.00000 87 -5.0989 1.00000 88 -5.0754 1.00000 89 -5.0708 1.00000 90 -5.0704 1.00000 91 -5.0646 1.00000 92 -5.0644 1.00000 93 -5.0579 1.00000 94 -5.0535 1.00000 95 -4.7937 1.00000 96 -4.6898 1.00000 97 -4.6627 1.00000 98 -4.6599 1.00000 99 -4.6545 1.00000 100 -4.6467 1.00000 101 -4.6326 1.00000 102 -4.6106 1.00000 103 -4.6068 1.00000 104 -4.6056 1.00000 105 -4.6031 1.00000 106 -4.5990 1.00000 107 -4.5932 1.00000 108 -4.5909 1.00000 109 -4.5897 1.00000 110 -4.5880 1.00000 111 -4.5814 1.00000 112 -4.5736 1.00000 113 -4.5281 1.00000 114 -4.4721 1.00000 115 -4.4633 1.00000 116 -4.4616 1.00000 117 -4.4553 1.00000 118 -4.4540 1.00000 119 -4.3843 1.00000 120 -4.2837 1.00000 121 -4.1866 1.00000 122 -4.1828 1.00000 123 -4.1762 1.00000 124 -4.1727 1.00000 125 -4.1657 1.00000 126 -4.1623 1.00000 127 -4.1582 1.00000 128 -4.1542 1.00000 129 -4.1078 1.00000 130 -4.0891 1.00000 131 -4.0859 1.00000 132 -4.0747 1.00000 133 -4.0439 1.00000 134 -4.0231 1.00000 135 -4.0157 1.00000 136 -4.0089 1.00000 137 -4.0037 1.00000 138 -4.0011 1.00000 139 -3.9653 1.00000 140 -3.8854 1.00000 141 -3.8761 1.00000 142 -3.8692 1.00000 143 -3.8680 1.00000 144 -3.8647 1.00000 145 -3.8500 1.00000 146 -3.8454 1.00000 147 -3.8435 1.00000 148 -3.8356 1.00000 149 -3.7952 1.00000 150 -3.7344 1.00000 151 -3.7328 1.00000 152 -3.6446 1.00000 153 -3.6381 1.00000 154 -3.6361 1.00000 155 -3.6336 1.00000 156 -3.6204 1.00000 157 -3.6150 1.00000 158 -3.5410 1.00000 159 -3.5335 1.00000 160 -3.5297 1.00000 161 -3.4010 1.00000 162 -3.3887 1.00000 163 -3.3853 1.00000 164 -3.3832 1.00000 165 -3.3811 1.00000 166 -3.3699 1.00000 167 -3.3124 1.00000 168 -3.3022 1.00000 169 -3.2857 1.00000 170 -3.2841 1.00000 171 -3.2757 1.00000 172 -3.2697 1.00000 173 -3.2669 1.00000 174 -3.2600 1.00000 175 -3.2283 1.00000 176 -3.2142 1.00000 177 -3.2075 1.00000 178 -3.2050 1.00000 179 -3.1966 1.00000 180 -3.1920 1.00000 181 -3.1896 1.00000 182 -3.1881 1.00000 183 -3.1858 1.00000 184 -3.1839 1.00000 185 -3.1809 1.00000 186 -3.1792 1.00000 187 -3.1776 1.00000 188 -3.1729 1.00000 189 -3.1660 1.00000 190 -3.1619 1.00000 191 -3.1587 1.00000 192 -3.1576 1.00000 193 -3.1497 1.00000 194 -3.1446 1.00000 195 -3.1392 1.00000 196 -3.0564 1.00000 197 -3.0527 1.00000 198 -3.0495 1.00000 199 -3.0432 1.00000 200 -3.0412 1.00000 201 -3.0355 1.00000 202 -3.0067 1.00000 203 -2.9943 1.00000 204 -2.9901 1.00000 205 -2.9734 1.00000 206 -2.9636 1.00000 207 -2.9544 1.00000 208 -2.9234 1.00000 209 -2.8897 1.00000 210 -2.8885 1.00000 211 -2.8760 1.00000 212 -2.8681 1.00000 213 -2.8609 1.00000 214 -2.8517 1.00000 215 -2.8488 1.00000 216 -2.8411 1.00000 217 -2.7457 1.00000 218 -2.5310 1.00000 219 -2.4795 1.00000 220 -2.4764 1.00000 221 -2.4740 1.00000 222 -2.4696 1.00000 223 -2.4637 1.00000 224 -2.4616 1.00000 225 -2.4189 1.00000 226 -2.4171 1.00000 227 -2.4134 1.00000 228 -2.4099 1.00000 229 -2.4079 1.00000 230 -2.4001 1.00000 231 -2.3572 1.00000 232 -2.3539 1.00000 233 -2.3492 1.00000 234 -2.2938 1.00000 235 -2.2832 1.00000 236 -2.2705 1.00000 237 -2.2104 1.00000 238 -2.2099 1.00000 239 -2.2058 1.00000 240 -2.1991 1.00000 241 -2.1970 1.00000 242 -2.1850 1.00000 243 -2.1277 1.00000 244 -2.1254 1.00000 245 -2.1206 1.00000 246 -2.1172 1.00000 247 -2.0849 1.00000 248 -2.0186 1.00000 249 -1.8431 1.00000 250 -1.8333 1.00000 251 -1.8319 1.00000 252 -1.8124 1.00000 253 -1.8101 1.00000 254 -1.8070 1.00000 255 -1.7637 1.00000 256 -1.7611 1.00000 257 -1.7591 1.00000 258 -1.7428 1.00000 259 -1.7396 1.00000 260 -1.7364 1.00000 261 -1.7325 1.00000 262 -1.7263 1.00000 263 -1.7031 1.00000 264 -1.7018 1.00000 265 -1.6983 1.00000 266 -1.6967 1.00000 267 -1.6914 1.00000 268 -1.6843 1.00000 269 -1.5415 1.00000 270 -1.5343 1.00000 271 -1.5321 1.00000 272 -1.5163 1.00000 273 -1.5108 1.00000 274 -1.5060 1.00000 275 -1.4792 1.00000 276 -1.4751 1.00000 277 -1.4592 1.00000 278 -1.4525 1.00000 279 -1.4429 1.00000 280 -1.4251 1.00000 281 -1.4100 1.00000 282 -1.4024 1.00000 283 -1.3992 1.00000 284 -1.3956 1.00000 285 -1.3747 1.00000 286 -1.3694 1.00000 287 -1.3478 1.00000 288 -1.2630 1.00000 289 -1.2551 1.00000 290 -1.2472 1.00000 291 -1.2402 1.00000 292 -1.2401 1.00000 293 -1.2331 1.00000 294 -1.2235 1.00000 295 -1.1394 1.00000 296 -1.1337 1.00000 297 -1.1273 1.00000 298 -0.9559 1.00000 299 -0.9513 1.00000 300 -0.9130 1.00000 301 -0.7464 1.00000 302 -0.7376 1.00000 303 -0.7274 1.00000 304 -0.7190 1.00000 305 -0.7152 1.00000 306 -0.7118 1.00000 307 -0.6614 1.00000 308 -0.6591 1.00000 309 -0.6236 1.00000 310 -0.5342 1.00000 311 -0.5257 1.00000 312 -0.5222 1.00000 313 -0.5147 1.00000 314 -0.4918 1.00000 315 -0.4594 1.00000 316 -0.4100 1.00000 317 -0.3967 1.00000 318 -0.3569 1.00001 319 -0.3239 1.00038 320 -0.3218 1.00047 321 -0.3166 1.00077 322 -0.2131 0.88009 323 -0.2128 0.87736 324 -0.1684 0.20544 325 -0.1607 0.11423 326 -0.1559 0.06910 327 -0.1505 0.02892 328 -0.1460 0.00409 329 -0.1428 -0.00914 330 -0.1413 -0.01414 331 -0.1374 -0.02455 332 -0.1354 -0.02842 333 -0.1342 -0.03029 334 -0.1266 -0.03543 335 -0.1146 -0.02972 336 -0.0815 -0.00546 337 -0.0805 -0.00509 338 -0.0794 -0.00468 339 0.0514 -0.00000 340 0.0658 -0.00000 341 0.0693 -0.00000 342 0.0756 -0.00000 343 0.0924 -0.00000 344 0.0952 -0.00000 345 0.0963 -0.00000 346 0.1057 -0.00000 347 0.1130 -0.00000 348 0.1143 -0.00000 349 0.1146 -0.00000 350 0.1189 -0.00000 351 0.1226 -0.00000 352 0.1541 -0.00000 353 0.2250 -0.00000 354 0.3852 -0.00000 355 0.3923 -0.00000 356 0.3989 -0.00000 357 0.4246 -0.00000 358 0.4253 -0.00000 359 0.4266 -0.00000 360 0.5014 -0.00000 361 0.7567 -0.00000 362 0.7660 -0.00000 363 0.7966 -0.00000 364 1.0496 -0.00000 365 1.8784 0.00000 366 1.8803 0.00000 367 1.8831 0.00000 368 1.8849 0.00000 369 1.8856 0.00000 370 1.8869 0.00000 371 2.1339 0.00000 372 2.1485 0.00000 373 2.1697 0.00000 374 2.1831 0.00000 375 2.1975 0.00000 376 2.2083 0.00000 377 2.2123 0.00000 378 2.2180 0.00000 379 2.3495 0.00000 380 2.4004 0.00000 381 2.4064 0.00000 382 2.4139 0.00000 383 2.4176 0.00000 384 2.4321 0.00000 385 2.4536 0.00000 386 2.5484 0.00000 387 2.5535 0.00000 388 2.5711 0.00000 389 2.8886 0.00000 390 2.8930 0.00000 391 2.8997 0.00000 392 3.4814 0.00000 393 3.5079 0.00000 394 3.5194 0.00000 395 3.5272 0.00000 396 3.5651 0.00000 397 3.6089 0.00000 398 4.2526 0.00000 399 4.3387 0.00000 400 4.3919 0.00000 401 4.4880 0.00000 402 4.5001 0.00000 403 4.5956 0.00000 404 4.7728 0.00000 405 5.0779 0.00000 406 5.2447 0.00000 407 5.2844 0.00000 408 5.3322 0.00000 409 5.3581 0.00000 410 5.3881 0.00000 411 5.4331 0.00000 412 5.4451 0.00000 413 5.4804 0.00000 414 5.5177 0.00000 415 5.6938 0.00000 416 5.8239 0.00000 417 5.8711 0.00000 418 5.9048 0.00000 419 5.9105 0.00000 420 5.9724 0.00000 421 6.0106 0.00000 422 6.0323 0.00000 423 6.1383 0.00000 424 6.2875 0.00000 425 6.3317 0.00000 426 6.3919 0.00000 427 6.4208 0.00000 428 6.4304 0.00000 429 6.4793 0.00000 430 6.5548 0.00000 431 6.6698 0.00000 432 6.7868 0.00000 433 6.8265 0.00000 434 6.8679 0.00000 435 6.9205 0.00000 436 6.9703 0.00000 437 7.0622 0.00000 438 7.0795 0.00000 439 7.1212 0.00000 440 7.1660 0.00000 441 7.1905 0.00000 442 7.2155 0.00000 443 7.2691 0.00000 444 7.3143 0.00000 445 7.3420 0.00000 446 7.4105 0.00000 447 7.4423 0.00000 448 7.4690 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.2999 1.00000 2 -21.9326 1.00000 3 -21.3083 1.00000 4 -20.8871 1.00000 5 -10.4781 1.00000 6 -9.5605 1.00000 7 -9.5351 1.00000 8 -9.1686 1.00000 9 -8.8559 1.00000 10 -8.2465 1.00000 11 -8.2439 1.00000 12 -8.1869 1.00000 13 -7.5518 1.00000 14 -7.3566 1.00000 15 -7.3545 1.00000 16 -7.2298 1.00000 17 -7.1886 1.00000 18 -7.0616 1.00000 19 -7.0307 1.00000 20 -7.0203 1.00000 21 -7.0167 1.00000 22 -7.0076 1.00000 23 -6.8411 1.00000 24 -6.8380 1.00000 25 -6.7834 1.00000 26 -6.6822 1.00000 27 -6.6799 1.00000 28 -6.6490 1.00000 29 -6.6174 1.00000 30 -6.6130 1.00000 31 -6.5848 1.00000 32 -6.5737 1.00000 33 -6.5233 1.00000 34 -6.5157 1.00000 35 -6.4895 1.00000 36 -6.4395 1.00000 37 -6.3993 1.00000 38 -6.3955 1.00000 39 -6.3758 1.00000 40 -6.2897 1.00000 41 -6.2806 1.00000 42 -6.2771 1.00000 43 -6.2521 1.00000 44 -6.2500 1.00000 45 -6.1479 1.00000 46 -6.1422 1.00000 47 -6.1303 1.00000 48 -6.0971 1.00000 49 -6.0448 1.00000 50 -6.0395 1.00000 51 -5.9674 1.00000 52 -5.9654 1.00000 53 -5.9503 1.00000 54 -5.9408 1.00000 55 -5.9270 1.00000 56 -5.9246 1.00000 57 -5.9081 1.00000 58 -5.8996 1.00000 59 -5.8843 1.00000 60 -5.8828 1.00000 61 -5.8772 1.00000 62 -5.8681 1.00000 63 -5.8603 1.00000 64 -5.8572 1.00000 65 -5.7926 1.00000 66 -5.7898 1.00000 67 -5.7192 1.00000 68 -5.7060 1.00000 69 -5.6583 1.00000 70 -5.6509 1.00000 71 -5.6148 1.00000 72 -5.5726 1.00000 73 -5.5377 1.00000 74 -5.5269 1.00000 75 -5.5230 1.00000 76 -5.4560 1.00000 77 -5.4509 1.00000 78 -5.4395 1.00000 79 -5.3360 1.00000 80 -5.3313 1.00000 81 -5.2264 1.00000 82 -5.2172 1.00000 83 -5.1571 1.00000 84 -5.1498 1.00000 85 -5.1194 1.00000 86 -5.1040 1.00000 87 -5.0936 1.00000 88 -5.0097 1.00000 89 -5.0045 1.00000 90 -4.9862 1.00000 91 -4.9790 1.00000 92 -4.9534 1.00000 93 -4.9329 1.00000 94 -4.9218 1.00000 95 -4.9106 1.00000 96 -4.8759 1.00000 97 -4.8245 1.00000 98 -4.8128 1.00000 99 -4.7861 1.00000 100 -4.7540 1.00000 101 -4.7324 1.00000 102 -4.7088 1.00000 103 -4.7039 1.00000 104 -4.6745 1.00000 105 -4.6679 1.00000 106 -4.6420 1.00000 107 -4.6297 1.00000 108 -4.6011 1.00000 109 -4.5572 1.00000 110 -4.5427 1.00000 111 -4.5210 1.00000 112 -4.5006 1.00000 113 -4.4877 1.00000 114 -4.4749 1.00000 115 -4.4363 1.00000 116 -4.4266 1.00000 117 -4.3825 1.00000 118 -4.3286 1.00000 119 -4.2956 1.00000 120 -4.2892 1.00000 121 -4.2604 1.00000 122 -4.2502 1.00000 123 -4.2036 1.00000 124 -4.1736 1.00000 125 -4.1700 1.00000 126 -4.1056 1.00000 127 -4.0947 1.00000 128 -4.0925 1.00000 129 -4.0852 1.00000 130 -4.0595 1.00000 131 -4.0255 1.00000 132 -3.9937 1.00000 133 -3.9876 1.00000 134 -3.9821 1.00000 135 -3.9752 1.00000 136 -3.9630 1.00000 137 -3.9389 1.00000 138 -3.9246 1.00000 139 -3.9101 1.00000 140 -3.8846 1.00000 141 -3.8759 1.00000 142 -3.8615 1.00000 143 -3.8583 1.00000 144 -3.8282 1.00000 145 -3.8152 1.00000 146 -3.7861 1.00000 147 -3.7759 1.00000 148 -3.7086 1.00000 149 -3.6949 1.00000 150 -3.6845 1.00000 151 -3.6756 1.00000 152 -3.6659 1.00000 153 -3.6622 1.00000 154 -3.6487 1.00000 155 -3.6075 1.00000 156 -3.5925 1.00000 157 -3.5807 1.00000 158 -3.5599 1.00000 159 -3.5550 1.00000 160 -3.5281 1.00000 161 -3.5164 1.00000 162 -3.4856 1.00000 163 -3.4807 1.00000 164 -3.4754 1.00000 165 -3.4685 1.00000 166 -3.4604 1.00000 167 -3.4511 1.00000 168 -3.4298 1.00000 169 -3.4163 1.00000 170 -3.4140 1.00000 171 -3.3657 1.00000 172 -3.3614 1.00000 173 -3.3558 1.00000 174 -3.3359 1.00000 175 -3.3165 1.00000 176 -3.3129 1.00000 177 -3.3028 1.00000 178 -3.2891 1.00000 179 -3.2756 1.00000 180 -3.2727 1.00000 181 -3.2619 1.00000 182 -3.2271 1.00000 183 -3.2072 1.00000 184 -3.2034 1.00000 185 -3.1945 1.00000 186 -3.1779 1.00000 187 -3.1596 1.00000 188 -3.1497 1.00000 189 -3.1368 1.00000 190 -3.1331 1.00000 191 -3.1245 1.00000 192 -3.1162 1.00000 193 -3.1080 1.00000 194 -3.1017 1.00000 195 -3.0899 1.00000 196 -3.0810 1.00000 197 -3.0738 1.00000 198 -3.0637 1.00000 199 -3.0234 1.00000 200 -3.0130 1.00000 201 -2.9300 1.00000 202 -2.9214 1.00000 203 -2.8880 1.00000 204 -2.8424 1.00000 205 -2.8330 1.00000 206 -2.8152 1.00000 207 -2.8101 1.00000 208 -2.7970 1.00000 209 -2.7717 1.00000 210 -2.7129 1.00000 211 -2.6985 1.00000 212 -2.6921 1.00000 213 -2.6874 1.00000 214 -2.6748 1.00000 215 -2.5593 1.00000 216 -2.5448 1.00000 217 -2.5296 1.00000 218 -2.5269 1.00000 219 -2.5153 1.00000 220 -2.4967 1.00000 221 -2.4741 1.00000 222 -2.3743 1.00000 223 -2.3691 1.00000 224 -2.3626 1.00000 225 -2.3534 1.00000 226 -2.3529 1.00000 227 -2.3450 1.00000 228 -2.3420 1.00000 229 -2.3387 1.00000 230 -2.3230 1.00000 231 -2.3185 1.00000 232 -2.3128 1.00000 233 -2.2782 1.00000 234 -2.2587 1.00000 235 -2.2485 1.00000 236 -2.2359 1.00000 237 -2.2327 1.00000 238 -2.1603 1.00000 239 -2.1551 1.00000 240 -2.1415 1.00000 241 -2.1323 1.00000 242 -2.1021 1.00000 243 -2.0842 1.00000 244 -2.0612 1.00000 245 -2.0203 1.00000 246 -1.9724 1.00000 247 -1.9493 1.00000 248 -1.9355 1.00000 249 -1.9028 1.00000 250 -1.8983 1.00000 251 -1.8770 1.00000 252 -1.8701 1.00000 253 -1.7977 1.00000 254 -1.7791 1.00000 255 -1.7690 1.00000 256 -1.7493 1.00000 257 -1.6928 1.00000 258 -1.6829 1.00000 259 -1.6086 1.00000 260 -1.5877 1.00000 261 -1.5845 1.00000 262 -1.5673 1.00000 263 -1.5575 1.00000 264 -1.5472 1.00000 265 -1.5402 1.00000 266 -1.5011 1.00000 267 -1.4890 1.00000 268 -1.4114 1.00000 269 -1.4011 1.00000 270 -1.3814 1.00000 271 -1.3788 1.00000 272 -1.3680 1.00000 273 -1.3551 1.00000 274 -1.3263 1.00000 275 -1.3132 1.00000 276 -1.3016 1.00000 277 -1.2914 1.00000 278 -1.2857 1.00000 279 -1.2804 1.00000 280 -1.2771 1.00000 281 -1.2507 1.00000 282 -1.2431 1.00000 283 -1.2299 1.00000 284 -1.2113 1.00000 285 -1.1874 1.00000 286 -1.1805 1.00000 287 -1.1605 1.00000 288 -1.1321 1.00000 289 -1.1173 1.00000 290 -1.0863 1.00000 291 -1.0782 1.00000 292 -1.0376 1.00000 293 -1.0241 1.00000 294 -1.0229 1.00000 295 -1.0172 1.00000 296 -1.0033 1.00000 297 -0.9714 1.00000 298 -0.8669 1.00000 299 -0.8542 1.00000 300 -0.8256 1.00000 301 -0.8135 1.00000 302 -0.8024 1.00000 303 -0.7943 1.00000 304 -0.7811 1.00000 305 -0.7504 1.00000 306 -0.7335 1.00000 307 -0.6936 1.00000 308 -0.6821 1.00000 309 -0.6657 1.00000 310 -0.6320 1.00000 311 -0.6175 1.00000 312 -0.6125 1.00000 313 -0.6015 1.00000 314 -0.5651 1.00000 315 -0.5500 1.00000 316 -0.5479 1.00000 317 -0.5076 1.00000 318 -0.5023 1.00000 319 -0.4926 1.00000 320 -0.4693 1.00000 321 -0.4405 1.00000 322 -0.4314 1.00000 323 -0.3969 1.00000 324 -0.3917 1.00000 325 -0.3771 1.00000 326 -0.3711 1.00000 327 -0.3669 1.00000 328 -0.3539 1.00001 329 -0.3493 1.00002 330 -0.3178 1.00069 331 -0.3161 1.00081 332 -0.3090 1.00153 333 -0.3026 1.00260 334 -0.2942 1.00494 335 -0.2898 1.00673 336 -0.2502 1.03527 337 -0.2020 0.73907 338 -0.1782 0.35123 339 -0.1728 0.26805 340 -0.1626 0.13478 341 -0.1247 -0.03537 342 -0.1135 -0.02878 343 -0.1083 -0.02408 344 -0.1056 -0.02162 345 -0.0976 -0.01480 346 -0.0914 -0.01038 347 -0.0711 -0.00247 348 -0.0700 -0.00226 349 0.0514 -0.00000 350 0.0821 -0.00000 351 0.0857 -0.00000 352 0.1182 -0.00000 353 0.1263 -0.00000 354 0.1482 -0.00000 355 0.1540 -0.00000 356 0.1599 -0.00000 357 0.3535 -0.00000 358 0.4689 -0.00000 359 0.4908 -0.00000 360 0.4932 -0.00000 361 0.5874 -0.00000 362 0.6274 -0.00000 363 0.6674 -0.00000 364 0.6768 -0.00000 365 0.7459 -0.00000 366 1.0450 -0.00000 367 1.2984 0.00000 368 1.4266 0.00000 369 1.4322 0.00000 370 1.5001 0.00000 371 1.5935 0.00000 372 1.6951 0.00000 373 1.7382 0.00000 374 1.7989 0.00000 375 1.8008 0.00000 376 1.8857 0.00000 377 1.9853 0.00000 378 2.1188 0.00000 379 2.1283 0.00000 380 2.3020 0.00000 381 2.3090 0.00000 382 2.7562 0.00000 383 2.7849 0.00000 384 2.8077 0.00000 385 2.8362 0.00000 386 2.9865 0.00000 387 3.0851 0.00000 388 3.3436 0.00000 389 3.3460 0.00000 390 3.3740 0.00000 391 3.3944 0.00000 392 3.7807 0.00000 393 3.8175 0.00000 394 3.9158 0.00000 395 3.9878 0.00000 396 4.0599 0.00000 397 4.1141 0.00000 398 4.1403 0.00000 399 4.2643 0.00000 400 4.2826 0.00000 401 4.7659 0.00000 402 5.0370 0.00000 403 5.0700 0.00000 404 5.0785 0.00000 405 5.1267 0.00000 406 5.2122 0.00000 407 5.2758 0.00000 408 5.3153 0.00000 409 5.4045 0.00000 410 5.4253 0.00000 411 5.4793 0.00000 412 5.5449 0.00000 413 5.5935 0.00000 414 5.6980 0.00000 415 5.7685 0.00000 416 5.8020 0.00000 417 5.8885 0.00000 418 5.9060 0.00000 419 5.9575 0.00000 420 5.9955 0.00000 421 6.0063 0.00000 422 6.0105 0.00000 423 6.0193 0.00000 424 6.0428 0.00000 425 6.0872 0.00000 426 6.1447 0.00000 427 6.1824 0.00000 428 6.2439 0.00000 429 6.3186 0.00000 430 6.4388 0.00000 431 6.5154 0.00000 432 6.5547 0.00000 433 6.5868 0.00000 434 6.7008 0.00000 435 6.7312 0.00000 436 6.7856 0.00000 437 6.8022 0.00000 438 6.8183 0.00000 439 6.8286 0.00000 440 6.8640 0.00000 441 6.8823 0.00000 442 6.9069 0.00000 443 6.9352 0.00000 444 6.9649 0.00000 445 6.9985 0.00000 446 7.1136 0.00000 447 7.2538 0.00000 448 7.2801 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2999 1.00000 2 -21.9325 1.00000 3 -21.3083 1.00000 4 -20.8871 1.00000 5 -10.4781 1.00000 6 -9.5608 1.00000 7 -9.5348 1.00000 8 -9.1684 1.00000 9 -8.8562 1.00000 10 -8.2474 1.00000 11 -8.2429 1.00000 12 -8.1870 1.00000 13 -7.5515 1.00000 14 -7.3579 1.00000 15 -7.3531 1.00000 16 -7.2275 1.00000 17 -7.1961 1.00000 18 -7.0625 1.00000 19 -7.0312 1.00000 20 -7.0210 1.00000 21 -7.0156 1.00000 22 -7.0030 1.00000 23 -6.8386 1.00000 24 -6.8380 1.00000 25 -6.7833 1.00000 26 -6.6846 1.00000 27 -6.6776 1.00000 28 -6.6480 1.00000 29 -6.6162 1.00000 30 -6.6123 1.00000 31 -6.5834 1.00000 32 -6.5733 1.00000 33 -6.5223 1.00000 34 -6.5153 1.00000 35 -6.4866 1.00000 36 -6.4419 1.00000 37 -6.4007 1.00000 38 -6.3986 1.00000 39 -6.3874 1.00000 40 -6.2930 1.00000 41 -6.2811 1.00000 42 -6.2737 1.00000 43 -6.2514 1.00000 44 -6.2468 1.00000 45 -6.1484 1.00000 46 -6.1432 1.00000 47 -6.1310 1.00000 48 -6.0958 1.00000 49 -6.0396 1.00000 50 -6.0376 1.00000 51 -5.9746 1.00000 52 -5.9646 1.00000 53 -5.9472 1.00000 54 -5.9417 1.00000 55 -5.9275 1.00000 56 -5.9243 1.00000 57 -5.9101 1.00000 58 -5.8995 1.00000 59 -5.8794 1.00000 60 -5.8775 1.00000 61 -5.8726 1.00000 62 -5.8698 1.00000 63 -5.8625 1.00000 64 -5.8578 1.00000 65 -5.7950 1.00000 66 -5.7884 1.00000 67 -5.7197 1.00000 68 -5.7075 1.00000 69 -5.6638 1.00000 70 -5.6467 1.00000 71 -5.6140 1.00000 72 -5.5771 1.00000 73 -5.5372 1.00000 74 -5.5244 1.00000 75 -5.5227 1.00000 76 -5.4558 1.00000 77 -5.4505 1.00000 78 -5.4381 1.00000 79 -5.3376 1.00000 80 -5.3343 1.00000 81 -5.2255 1.00000 82 -5.2213 1.00000 83 -5.1551 1.00000 84 -5.1472 1.00000 85 -5.1116 1.00000 86 -5.1040 1.00000 87 -5.0988 1.00000 88 -5.0127 1.00000 89 -5.0079 1.00000 90 -4.9872 1.00000 91 -4.9797 1.00000 92 -4.9437 1.00000 93 -4.9335 1.00000 94 -4.9141 1.00000 95 -4.9085 1.00000 96 -4.8927 1.00000 97 -4.8216 1.00000 98 -4.8139 1.00000 99 -4.7753 1.00000 100 -4.7549 1.00000 101 -4.7340 1.00000 102 -4.7118 1.00000 103 -4.7044 1.00000 104 -4.6752 1.00000 105 -4.6715 1.00000 106 -4.6480 1.00000 107 -4.6388 1.00000 108 -4.5850 1.00000 109 -4.5538 1.00000 110 -4.5449 1.00000 111 -4.5235 1.00000 112 -4.5101 1.00000 113 -4.4911 1.00000 114 -4.4728 1.00000 115 -4.4340 1.00000 116 -4.4238 1.00000 117 -4.3819 1.00000 118 -4.3252 1.00000 119 -4.2958 1.00000 120 -4.2869 1.00000 121 -4.2689 1.00000 122 -4.2465 1.00000 123 -4.2138 1.00000 124 -4.1727 1.00000 125 -4.1516 1.00000 126 -4.1058 1.00000 127 -4.0947 1.00000 128 -4.0864 1.00000 129 -4.0710 1.00000 130 -4.0586 1.00000 131 -4.0457 1.00000 132 -3.9956 1.00000 133 -3.9849 1.00000 134 -3.9815 1.00000 135 -3.9778 1.00000 136 -3.9675 1.00000 137 -3.9375 1.00000 138 -3.9224 1.00000 139 -3.9104 1.00000 140 -3.8898 1.00000 141 -3.8723 1.00000 142 -3.8611 1.00000 143 -3.8546 1.00000 144 -3.8262 1.00000 145 -3.8002 1.00000 146 -3.7918 1.00000 147 -3.7728 1.00000 148 -3.7028 1.00000 149 -3.6946 1.00000 150 -3.6843 1.00000 151 -3.6739 1.00000 152 -3.6682 1.00000 153 -3.6637 1.00000 154 -3.6475 1.00000 155 -3.6087 1.00000 156 -3.5936 1.00000 157 -3.5819 1.00000 158 -3.5592 1.00000 159 -3.5558 1.00000 160 -3.5238 1.00000 161 -3.5204 1.00000 162 -3.4874 1.00000 163 -3.4810 1.00000 164 -3.4773 1.00000 165 -3.4701 1.00000 166 -3.4608 1.00000 167 -3.4513 1.00000 168 -3.4323 1.00000 169 -3.4247 1.00000 170 -3.4138 1.00000 171 -3.3678 1.00000 172 -3.3612 1.00000 173 -3.3427 1.00000 174 -3.3333 1.00000 175 -3.3280 1.00000 176 -3.3119 1.00000 177 -3.3027 1.00000 178 -3.2967 1.00000 179 -3.2808 1.00000 180 -3.2726 1.00000 181 -3.2658 1.00000 182 -3.2171 1.00000 183 -3.2098 1.00000 184 -3.2044 1.00000 185 -3.1956 1.00000 186 -3.1760 1.00000 187 -3.1704 1.00000 188 -3.1511 1.00000 189 -3.1364 1.00000 190 -3.1310 1.00000 191 -3.1203 1.00000 192 -3.1141 1.00000 193 -3.1078 1.00000 194 -3.1000 1.00000 195 -3.0874 1.00000 196 -3.0839 1.00000 197 -3.0768 1.00000 198 -3.0620 1.00000 199 -3.0263 1.00000 200 -3.0130 1.00000 201 -2.9293 1.00000 202 -2.9145 1.00000 203 -2.9045 1.00000 204 -2.8405 1.00000 205 -2.8257 1.00000 206 -2.8174 1.00000 207 -2.8044 1.00000 208 -2.7969 1.00000 209 -2.7673 1.00000 210 -2.7108 1.00000 211 -2.6925 1.00000 212 -2.6891 1.00000 213 -2.6856 1.00000 214 -2.6740 1.00000 215 -2.5585 1.00000 216 -2.5406 1.00000 217 -2.5319 1.00000 218 -2.5249 1.00000 219 -2.5169 1.00000 220 -2.5061 1.00000 221 -2.4842 1.00000 222 -2.3730 1.00000 223 -2.3693 1.00000 224 -2.3636 1.00000 225 -2.3562 1.00000 226 -2.3531 1.00000 227 -2.3494 1.00000 228 -2.3421 1.00000 229 -2.3376 1.00000 230 -2.3272 1.00000 231 -2.3195 1.00000 232 -2.3092 1.00000 233 -2.2788 1.00000 234 -2.2586 1.00000 235 -2.2451 1.00000 236 -2.2368 1.00000 237 -2.2303 1.00000 238 -2.1580 1.00000 239 -2.1531 1.00000 240 -2.1411 1.00000 241 -2.1386 1.00000 242 -2.0973 1.00000 243 -2.0823 1.00000 244 -2.0597 1.00000 245 -2.0136 1.00000 246 -1.9754 1.00000 247 -1.9471 1.00000 248 -1.9441 1.00000 249 -1.9032 1.00000 250 -1.8937 1.00000 251 -1.8755 1.00000 252 -1.8701 1.00000 253 -1.7939 1.00000 254 -1.7876 1.00000 255 -1.7684 1.00000 256 -1.7535 1.00000 257 -1.6885 1.00000 258 -1.6857 1.00000 259 -1.6039 1.00000 260 -1.5930 1.00000 261 -1.5854 1.00000 262 -1.5647 1.00000 263 -1.5517 1.00000 264 -1.5451 1.00000 265 -1.5399 1.00000 266 -1.5050 1.00000 267 -1.4903 1.00000 268 -1.4124 1.00000 269 -1.3972 1.00000 270 -1.3802 1.00000 271 -1.3754 1.00000 272 -1.3668 1.00000 273 -1.3572 1.00000 274 -1.3250 1.00000 275 -1.3209 1.00000 276 -1.3040 1.00000 277 -1.2970 1.00000 278 -1.2873 1.00000 279 -1.2825 1.00000 280 -1.2751 1.00000 281 -1.2510 1.00000 282 -1.2453 1.00000 283 -1.2304 1.00000 284 -1.2147 1.00000 285 -1.1889 1.00000 286 -1.1780 1.00000 287 -1.1627 1.00000 288 -1.1317 1.00000 289 -1.1087 1.00000 290 -1.0845 1.00000 291 -1.0805 1.00000 292 -1.0376 1.00000 293 -1.0239 1.00000 294 -1.0225 1.00000 295 -1.0164 1.00000 296 -1.0034 1.00000 297 -0.9775 1.00000 298 -0.8700 1.00000 299 -0.8547 1.00000 300 -0.8241 1.00000 301 -0.8128 1.00000 302 -0.7988 1.00000 303 -0.7961 1.00000 304 -0.7779 1.00000 305 -0.7512 1.00000 306 -0.7289 1.00000 307 -0.6986 1.00000 308 -0.6845 1.00000 309 -0.6652 1.00000 310 -0.6309 1.00000 311 -0.6163 1.00000 312 -0.6117 1.00000 313 -0.5989 1.00000 314 -0.5663 1.00000 315 -0.5478 1.00000 316 -0.5452 1.00000 317 -0.5071 1.00000 318 -0.5005 1.00000 319 -0.4936 1.00000 320 -0.4706 1.00000 321 -0.4376 1.00000 322 -0.4340 1.00000 323 -0.4017 1.00000 324 -0.3941 1.00000 325 -0.3748 1.00000 326 -0.3718 1.00000 327 -0.3630 1.00000 328 -0.3537 1.00001 329 -0.3500 1.00002 330 -0.3184 1.00065 331 -0.3148 1.00091 332 -0.3070 1.00182 333 -0.3060 1.00197 334 -0.2931 1.00536 335 -0.2872 1.00797 336 -0.2444 1.03438 337 -0.2026 0.74815 338 -0.1754 0.30709 339 -0.1707 0.23791 340 -0.1617 0.12506 341 -0.1230 -0.03497 342 -0.1128 -0.02822 343 -0.1104 -0.02603 344 -0.1034 -0.01964 345 -0.1003 -0.01698 346 -0.0975 -0.01465 347 -0.0720 -0.00267 348 -0.0695 -0.00218 349 0.0472 -0.00000 350 0.0767 -0.00000 351 0.0862 -0.00000 352 0.1176 -0.00000 353 0.1274 -0.00000 354 0.1509 -0.00000 355 0.1544 -0.00000 356 0.1607 -0.00000 357 0.3548 -0.00000 358 0.4688 -0.00000 359 0.4901 -0.00000 360 0.4925 -0.00000 361 0.5881 -0.00000 362 0.6281 -0.00000 363 0.6675 -0.00000 364 0.6789 -0.00000 365 0.7522 -0.00000 366 1.0461 -0.00000 367 1.2947 0.00000 368 1.4250 0.00000 369 1.4314 0.00000 370 1.5038 0.00000 371 1.5916 0.00000 372 1.6946 0.00000 373 1.7378 0.00000 374 1.7987 0.00000 375 1.8006 0.00000 376 1.8822 0.00000 377 1.9949 0.00000 378 2.1204 0.00000 379 2.1245 0.00000 380 2.3015 0.00000 381 2.3065 0.00000 382 2.7519 0.00000 383 2.7907 0.00000 384 2.8050 0.00000 385 2.8371 0.00000 386 2.9870 0.00000 387 3.0768 0.00000 388 3.3450 0.00000 389 3.3462 0.00000 390 3.3749 0.00000 391 3.3871 0.00000 392 3.7765 0.00000 393 3.8167 0.00000 394 3.9450 0.00000 395 3.9755 0.00000 396 4.0534 0.00000 397 4.1162 0.00000 398 4.1493 0.00000 399 4.2650 0.00000 400 4.2834 0.00000 401 4.7426 0.00000 402 5.0175 0.00000 403 5.0718 0.00000 404 5.0773 0.00000 405 5.1411 0.00000 406 5.2220 0.00000 407 5.2820 0.00000 408 5.3536 0.00000 409 5.4151 0.00000 410 5.4496 0.00000 411 5.4828 0.00000 412 5.5479 0.00000 413 5.5904 0.00000 414 5.7311 0.00000 415 5.7562 0.00000 416 5.7852 0.00000 417 5.8409 0.00000 418 5.9268 0.00000 419 5.9618 0.00000 420 5.9751 0.00000 421 5.9947 0.00000 422 6.0101 0.00000 423 6.0156 0.00000 424 6.0306 0.00000 425 6.0778 0.00000 426 6.0901 0.00000 427 6.1467 0.00000 428 6.2309 0.00000 429 6.3369 0.00000 430 6.4646 0.00000 431 6.5005 0.00000 432 6.5483 0.00000 433 6.5963 0.00000 434 6.6574 0.00000 435 6.7355 0.00000 436 6.7740 0.00000 437 6.7903 0.00000 438 6.8134 0.00000 439 6.8314 0.00000 440 6.8796 0.00000 441 6.9155 0.00000 442 6.9325 0.00000 443 6.9653 0.00000 444 6.9967 0.00000 445 7.0157 0.00000 446 7.1167 0.00000 447 7.2119 0.00000 448 7.2649 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2999 1.00000 2 -21.9325 1.00000 3 -21.3083 1.00000 4 -20.8871 1.00000 5 -10.4781 1.00000 6 -9.5622 1.00000 7 -9.5336 1.00000 8 -9.1688 1.00000 9 -8.8557 1.00000 10 -8.2459 1.00000 11 -8.2442 1.00000 12 -8.1868 1.00000 13 -7.5515 1.00000 14 -7.3559 1.00000 15 -7.3542 1.00000 16 -7.2329 1.00000 17 -7.1865 1.00000 18 -7.0596 1.00000 19 -7.0304 1.00000 20 -7.0219 1.00000 21 -7.0168 1.00000 22 -7.0091 1.00000 23 -6.8422 1.00000 24 -6.8364 1.00000 25 -6.7835 1.00000 26 -6.6818 1.00000 27 -6.6805 1.00000 28 -6.6496 1.00000 29 -6.6167 1.00000 30 -6.6125 1.00000 31 -6.5827 1.00000 32 -6.5732 1.00000 33 -6.5212 1.00000 34 -6.5161 1.00000 35 -6.4887 1.00000 36 -6.4464 1.00000 37 -6.3978 1.00000 38 -6.3950 1.00000 39 -6.3796 1.00000 40 -6.2898 1.00000 41 -6.2823 1.00000 42 -6.2756 1.00000 43 -6.2534 1.00000 44 -6.2493 1.00000 45 -6.1461 1.00000 46 -6.1444 1.00000 47 -6.1280 1.00000 48 -6.0935 1.00000 49 -6.0437 1.00000 50 -6.0389 1.00000 51 -5.9663 1.00000 52 -5.9634 1.00000 53 -5.9499 1.00000 54 -5.9426 1.00000 55 -5.9279 1.00000 56 -5.9255 1.00000 57 -5.9016 1.00000 58 -5.8994 1.00000 59 -5.8891 1.00000 60 -5.8802 1.00000 61 -5.8758 1.00000 62 -5.8673 1.00000 63 -5.8598 1.00000 64 -5.8570 1.00000 65 -5.7930 1.00000 66 -5.7901 1.00000 67 -5.7198 1.00000 68 -5.7072 1.00000 69 -5.6674 1.00000 70 -5.6508 1.00000 71 -5.6185 1.00000 72 -5.5679 1.00000 73 -5.5388 1.00000 74 -5.5270 1.00000 75 -5.5237 1.00000 76 -5.4544 1.00000 77 -5.4479 1.00000 78 -5.4407 1.00000 79 -5.3353 1.00000 80 -5.3324 1.00000 81 -5.2257 1.00000 82 -5.2189 1.00000 83 -5.1615 1.00000 84 -5.1528 1.00000 85 -5.1155 1.00000 86 -5.1049 1.00000 87 -5.0937 1.00000 88 -5.0158 1.00000 89 -5.0065 1.00000 90 -4.9911 1.00000 91 -4.9779 1.00000 92 -4.9442 1.00000 93 -4.9330 1.00000 94 -4.9173 1.00000 95 -4.9103 1.00000 96 -4.8770 1.00000 97 -4.8383 1.00000 98 -4.8111 1.00000 99 -4.7825 1.00000 100 -4.7542 1.00000 101 -4.7181 1.00000 102 -4.7068 1.00000 103 -4.6994 1.00000 104 -4.6753 1.00000 105 -4.6713 1.00000 106 -4.6445 1.00000 107 -4.6279 1.00000 108 -4.5880 1.00000 109 -4.5595 1.00000 110 -4.5413 1.00000 111 -4.5294 1.00000 112 -4.5178 1.00000 113 -4.4909 1.00000 114 -4.4741 1.00000 115 -4.4368 1.00000 116 -4.4214 1.00000 117 -4.3751 1.00000 118 -4.3260 1.00000 119 -4.2966 1.00000 120 -4.2918 1.00000 121 -4.2668 1.00000 122 -4.2461 1.00000 123 -4.2064 1.00000 124 -4.1771 1.00000 125 -4.1530 1.00000 126 -4.1040 1.00000 127 -4.0935 1.00000 128 -4.0897 1.00000 129 -4.0783 1.00000 130 -4.0542 1.00000 131 -4.0448 1.00000 132 -3.9998 1.00000 133 -3.9909 1.00000 134 -3.9826 1.00000 135 -3.9724 1.00000 136 -3.9623 1.00000 137 -3.9315 1.00000 138 -3.9189 1.00000 139 -3.9139 1.00000 140 -3.8834 1.00000 141 -3.8756 1.00000 142 -3.8625 1.00000 143 -3.8575 1.00000 144 -3.8220 1.00000 145 -3.8139 1.00000 146 -3.7992 1.00000 147 -3.7830 1.00000 148 -3.7067 1.00000 149 -3.6942 1.00000 150 -3.6886 1.00000 151 -3.6753 1.00000 152 -3.6645 1.00000 153 -3.6558 1.00000 154 -3.6455 1.00000 155 -3.6056 1.00000 156 -3.5936 1.00000 157 -3.5772 1.00000 158 -3.5597 1.00000 159 -3.5564 1.00000 160 -3.5299 1.00000 161 -3.5126 1.00000 162 -3.4900 1.00000 163 -3.4831 1.00000 164 -3.4760 1.00000 165 -3.4664 1.00000 166 -3.4608 1.00000 167 -3.4519 1.00000 168 -3.4322 1.00000 169 -3.4184 1.00000 170 -3.4119 1.00000 171 -3.3683 1.00000 172 -3.3627 1.00000 173 -3.3487 1.00000 174 -3.3294 1.00000 175 -3.3181 1.00000 176 -3.3126 1.00000 177 -3.3053 1.00000 178 -3.2933 1.00000 179 -3.2775 1.00000 180 -3.2691 1.00000 181 -3.2648 1.00000 182 -3.2224 1.00000 183 -3.2121 1.00000 184 -3.2050 1.00000 185 -3.1955 1.00000 186 -3.1741 1.00000 187 -3.1631 1.00000 188 -3.1505 1.00000 189 -3.1370 1.00000 190 -3.1331 1.00000 191 -3.1256 1.00000 192 -3.1185 1.00000 193 -3.1073 1.00000 194 -3.1022 1.00000 195 -3.0835 1.00000 196 -3.0795 1.00000 197 -3.0727 1.00000 198 -3.0588 1.00000 199 -3.0400 1.00000 200 -3.0139 1.00000 201 -2.9233 1.00000 202 -2.9189 1.00000 203 -2.8988 1.00000 204 -2.8401 1.00000 205 -2.8321 1.00000 206 -2.8154 1.00000 207 -2.8043 1.00000 208 -2.7968 1.00000 209 -2.7804 1.00000 210 -2.7124 1.00000 211 -2.6994 1.00000 212 -2.6910 1.00000 213 -2.6869 1.00000 214 -2.6710 1.00000 215 -2.5631 1.00000 216 -2.5423 1.00000 217 -2.5275 1.00000 218 -2.5250 1.00000 219 -2.5192 1.00000 220 -2.5069 1.00000 221 -2.4726 1.00000 222 -2.3737 1.00000 223 -2.3665 1.00000 224 -2.3610 1.00000 225 -2.3566 1.00000 226 -2.3506 1.00000 227 -2.3483 1.00000 228 -2.3431 1.00000 229 -2.3379 1.00000 230 -2.3279 1.00000 231 -2.3192 1.00000 232 -2.3003 1.00000 233 -2.2772 1.00000 234 -2.2568 1.00000 235 -2.2519 1.00000 236 -2.2359 1.00000 237 -2.2293 1.00000 238 -2.1585 1.00000 239 -2.1554 1.00000 240 -2.1391 1.00000 241 -2.1339 1.00000 242 -2.0961 1.00000 243 -2.0824 1.00000 244 -2.0739 1.00000 245 -2.0076 1.00000 246 -1.9721 1.00000 247 -1.9465 1.00000 248 -1.9406 1.00000 249 -1.9027 1.00000 250 -1.8919 1.00000 251 -1.8846 1.00000 252 -1.8728 1.00000 253 -1.7941 1.00000 254 -1.7860 1.00000 255 -1.7640 1.00000 256 -1.7589 1.00000 257 -1.6899 1.00000 258 -1.6829 1.00000 259 -1.6124 1.00000 260 -1.5886 1.00000 261 -1.5854 1.00000 262 -1.5631 1.00000 263 -1.5569 1.00000 264 -1.5431 1.00000 265 -1.5396 1.00000 266 -1.5016 1.00000 267 -1.4888 1.00000 268 -1.4108 1.00000 269 -1.4014 1.00000 270 -1.3827 1.00000 271 -1.3760 1.00000 272 -1.3698 1.00000 273 -1.3539 1.00000 274 -1.3224 1.00000 275 -1.3161 1.00000 276 -1.3013 1.00000 277 -1.2903 1.00000 278 -1.2835 1.00000 279 -1.2803 1.00000 280 -1.2740 1.00000 281 -1.2496 1.00000 282 -1.2457 1.00000 283 -1.2338 1.00000 284 -1.2128 1.00000 285 -1.1875 1.00000 286 -1.1787 1.00000 287 -1.1622 1.00000 288 -1.1364 1.00000 289 -1.1233 1.00000 290 -1.0844 1.00000 291 -1.0810 1.00000 292 -1.0361 1.00000 293 -1.0248 1.00000 294 -1.0185 1.00000 295 -1.0165 1.00000 296 -0.9994 1.00000 297 -0.9777 1.00000 298 -0.8658 1.00000 299 -0.8541 1.00000 300 -0.8400 1.00000 301 -0.8106 1.00000 302 -0.8020 1.00000 303 -0.7961 1.00000 304 -0.7613 1.00000 305 -0.7501 1.00000 306 -0.7358 1.00000 307 -0.6932 1.00000 308 -0.6831 1.00000 309 -0.6645 1.00000 310 -0.6265 1.00000 311 -0.6169 1.00000 312 -0.6127 1.00000 313 -0.6026 1.00000 314 -0.5655 1.00000 315 -0.5517 1.00000 316 -0.5505 1.00000 317 -0.5054 1.00000 318 -0.5007 1.00000 319 -0.4953 1.00000 320 -0.4698 1.00000 321 -0.4392 1.00000 322 -0.4326 1.00000 323 -0.4014 1.00000 324 -0.3908 1.00000 325 -0.3804 1.00000 326 -0.3739 1.00000 327 -0.3624 1.00000 328 -0.3520 1.00002 329 -0.3489 1.00002 330 -0.3203 1.00054 331 -0.3139 1.00099 332 -0.3080 1.00167 333 -0.3044 1.00225 334 -0.2961 1.00430 335 -0.2849 1.00925 336 -0.2560 1.03261 337 -0.2030 0.75349 338 -0.1792 0.36753 339 -0.1726 0.26418 340 -0.1604 0.11077 341 -0.1234 -0.03509 342 -0.1135 -0.02882 343 -0.1042 -0.02038 344 -0.1032 -0.01950 345 -0.0977 -0.01488 346 -0.0950 -0.01279 347 -0.0724 -0.00276 348 -0.0684 -0.00198 349 0.0679 -0.00000 350 0.0799 -0.00000 351 0.0869 -0.00000 352 0.1145 -0.00000 353 0.1254 -0.00000 354 0.1449 -0.00000 355 0.1576 -0.00000 356 0.1600 -0.00000 357 0.3451 -0.00000 358 0.4730 -0.00000 359 0.4916 -0.00000 360 0.4920 -0.00000 361 0.6011 -0.00000 362 0.6145 -0.00000 363 0.6707 -0.00000 364 0.6742 -0.00000 365 0.7392 -0.00000 366 1.0424 -0.00000 367 1.2991 0.00000 368 1.4279 0.00000 369 1.4326 0.00000 370 1.4815 0.00000 371 1.6035 0.00000 372 1.7072 0.00000 373 1.7405 0.00000 374 1.7966 0.00000 375 1.8016 0.00000 376 1.9032 0.00000 377 1.9703 0.00000 378 2.1166 0.00000 379 2.1259 0.00000 380 2.2995 0.00000 381 2.3078 0.00000 382 2.7630 0.00000 383 2.7877 0.00000 384 2.8022 0.00000 385 2.8297 0.00000 386 2.9702 0.00000 387 3.1122 0.00000 388 3.3430 0.00000 389 3.3477 0.00000 390 3.3598 0.00000 391 3.3958 0.00000 392 3.7922 0.00000 393 3.8298 0.00000 394 3.9176 0.00000 395 3.9605 0.00000 396 4.0718 0.00000 397 4.1093 0.00000 398 4.1301 0.00000 399 4.2707 0.00000 400 4.2866 0.00000 401 4.7377 0.00000 402 5.0082 0.00000 403 5.0713 0.00000 404 5.0775 0.00000 405 5.1716 0.00000 406 5.2307 0.00000 407 5.2845 0.00000 408 5.3552 0.00000 409 5.4115 0.00000 410 5.4431 0.00000 411 5.4854 0.00000 412 5.5115 0.00000 413 5.5862 0.00000 414 5.7137 0.00000 415 5.7773 0.00000 416 5.8035 0.00000 417 5.8538 0.00000 418 5.9059 0.00000 419 5.9499 0.00000 420 5.9784 0.00000 421 5.9950 0.00000 422 6.0089 0.00000 423 6.0216 0.00000 424 6.0289 0.00000 425 6.0437 0.00000 426 6.1224 0.00000 427 6.1504 0.00000 428 6.2036 0.00000 429 6.3186 0.00000 430 6.4559 0.00000 431 6.4882 0.00000 432 6.5723 0.00000 433 6.6591 0.00000 434 6.6762 0.00000 435 6.7236 0.00000 436 6.7486 0.00000 437 6.7975 0.00000 438 6.8238 0.00000 439 6.8289 0.00000 440 6.8665 0.00000 441 6.9266 0.00000 442 6.9357 0.00000 443 6.9529 0.00000 444 6.9881 0.00000 445 7.0718 0.00000 446 7.1459 0.00000 447 7.2214 0.00000 448 7.2635 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2999 1.00000 2 -21.9326 1.00000 3 -21.3083 1.00000 4 -20.8871 1.00000 5 -10.4781 1.00000 6 -9.5598 1.00000 7 -9.1709 1.00000 8 -9.0784 1.00000 9 -9.0680 1.00000 10 -9.0640 1.00000 11 -7.7563 1.00000 12 -7.7385 1.00000 13 -7.7319 1.00000 14 -7.3767 1.00000 15 -7.3745 1.00000 16 -7.3654 1.00000 17 -7.1693 1.00000 18 -6.9118 1.00000 19 -6.9039 1.00000 20 -6.8987 1.00000 21 -6.8939 1.00000 22 -6.8931 1.00000 23 -6.8837 1.00000 24 -6.6455 1.00000 25 -6.6335 1.00000 26 -6.6125 1.00000 27 -6.6086 1.00000 28 -6.6043 1.00000 29 -6.5979 1.00000 30 -6.5828 1.00000 31 -6.5743 1.00000 32 -6.5421 1.00000 33 -6.5409 1.00000 34 -6.5372 1.00000 35 -6.5331 1.00000 36 -6.5305 1.00000 37 -6.5232 1.00000 38 -6.4585 1.00000 39 -6.4028 1.00000 40 -6.3969 1.00000 41 -6.3902 1.00000 42 -6.3836 1.00000 43 -6.3781 1.00000 44 -6.3615 1.00000 45 -6.3346 1.00000 46 -6.3301 1.00000 47 -6.3245 1.00000 48 -6.0970 1.00000 49 -6.0931 1.00000 50 -6.0894 1.00000 51 -6.0857 1.00000 52 -6.0836 1.00000 53 -6.0789 1.00000 54 -5.9743 1.00000 55 -5.9645 1.00000 56 -5.9565 1.00000 57 -5.9255 1.00000 58 -5.9054 1.00000 59 -5.8999 1.00000 60 -5.8968 1.00000 61 -5.8953 1.00000 62 -5.8910 1.00000 63 -5.6480 1.00000 64 -5.6085 1.00000 65 -5.6073 1.00000 66 -5.6021 1.00000 67 -5.5983 1.00000 68 -5.5970 1.00000 69 -5.5945 1.00000 70 -5.5909 1.00000 71 -5.5853 1.00000 72 -5.5654 1.00000 73 -5.5531 1.00000 74 -5.5471 1.00000 75 -5.4815 1.00000 76 -5.4629 1.00000 77 -5.4591 1.00000 78 -5.4468 1.00000 79 -5.4425 1.00000 80 -5.4384 1.00000 81 -5.4334 1.00000 82 -5.3359 1.00000 83 -5.3290 1.00000 84 -5.3112 1.00000 85 -5.1272 1.00000 86 -5.1039 1.00000 87 -5.0945 1.00000 88 -5.0032 1.00000 89 -4.9864 1.00000 90 -4.9809 1.00000 91 -4.9786 1.00000 92 -4.9737 1.00000 93 -4.9694 1.00000 94 -4.9590 1.00000 95 -4.9504 1.00000 96 -4.9479 1.00000 97 -4.9406 1.00000 98 -4.9380 1.00000 99 -4.8380 1.00000 100 -4.8261 1.00000 101 -4.8251 1.00000 102 -4.7472 1.00000 103 -4.7059 1.00000 104 -4.6466 1.00000 105 -4.6411 1.00000 106 -4.6304 1.00000 107 -4.6234 1.00000 108 -4.6165 1.00000 109 -4.6106 1.00000 110 -4.5732 1.00000 111 -4.4781 1.00000 112 -4.4739 1.00000 113 -4.4532 1.00000 114 -4.3692 1.00000 115 -4.3620 1.00000 116 -4.3267 1.00000 117 -4.3067 1.00000 118 -4.2609 1.00000 119 -4.2543 1.00000 120 -4.2511 1.00000 121 -4.2486 1.00000 122 -4.2450 1.00000 123 -4.2431 1.00000 124 -4.2384 1.00000 125 -4.2346 1.00000 126 -4.2308 1.00000 127 -4.2261 1.00000 128 -4.2093 1.00000 129 -4.1518 1.00000 130 -3.9783 1.00000 131 -3.9604 1.00000 132 -3.9549 1.00000 133 -3.9324 1.00000 134 -3.9285 1.00000 135 -3.9226 1.00000 136 -3.9187 1.00000 137 -3.9033 1.00000 138 -3.8870 1.00000 139 -3.8638 1.00000 140 -3.8578 1.00000 141 -3.8138 1.00000 142 -3.7862 1.00000 143 -3.7822 1.00000 144 -3.7791 1.00000 145 -3.7720 1.00000 146 -3.7646 1.00000 147 -3.7628 1.00000 148 -3.6882 1.00000 149 -3.6815 1.00000 150 -3.6768 1.00000 151 -3.6710 1.00000 152 -3.6687 1.00000 153 -3.6667 1.00000 154 -3.6561 1.00000 155 -3.6417 1.00000 156 -3.6292 1.00000 157 -3.6136 1.00000 158 -3.6107 1.00000 159 -3.5924 1.00000 160 -3.5893 1.00000 161 -3.5796 1.00000 162 -3.5635 1.00000 163 -3.5335 1.00000 164 -3.5242 1.00000 165 -3.5016 1.00000 166 -3.4708 1.00000 167 -3.4595 1.00000 168 -3.4244 1.00000 169 -3.3963 1.00000 170 -3.3904 1.00000 171 -3.3839 1.00000 172 -3.3767 1.00000 173 -3.3741 1.00000 174 -3.3705 1.00000 175 -3.3649 1.00000 176 -3.3600 1.00000 177 -3.3469 1.00000 178 -3.3384 1.00000 179 -3.3353 1.00000 180 -3.3258 1.00000 181 -3.2948 1.00000 182 -3.2907 1.00000 183 -3.2813 1.00000 184 -3.2472 1.00000 185 -3.2407 1.00000 186 -3.2295 1.00000 187 -3.2123 1.00000 188 -3.2071 1.00000 189 -3.2062 1.00000 190 -3.1933 1.00000 191 -3.1616 1.00000 192 -3.1409 1.00000 193 -3.0868 1.00000 194 -3.0680 1.00000 195 -3.0648 1.00000 196 -3.0581 1.00000 197 -3.0486 1.00000 198 -2.9527 1.00000 199 -2.9480 1.00000 200 -2.9431 1.00000 201 -2.9388 1.00000 202 -2.9310 1.00000 203 -2.9119 1.00000 204 -2.8810 1.00000 205 -2.8702 1.00000 206 -2.8385 1.00000 207 -2.7974 1.00000 208 -2.7685 1.00000 209 -2.7602 1.00000 210 -2.6729 1.00000 211 -2.6533 1.00000 212 -2.6450 1.00000 213 -2.5452 1.00000 214 -2.4003 1.00000 215 -2.3891 1.00000 216 -2.3792 1.00000 217 -2.3258 1.00000 218 -2.3172 1.00000 219 -2.3094 1.00000 220 -2.3061 1.00000 221 -2.3029 1.00000 222 -2.2959 1.00000 223 -2.2793 1.00000 224 -2.2678 1.00000 225 -2.2619 1.00000 226 -2.2271 1.00000 227 -2.2145 1.00000 228 -2.2019 1.00000 229 -2.1902 1.00000 230 -2.1779 1.00000 231 -2.1659 1.00000 232 -2.1578 1.00000 233 -2.1527 1.00000 234 -2.1500 1.00000 235 -2.1401 1.00000 236 -2.1321 1.00000 237 -2.1198 1.00000 238 -2.1082 1.00000 239 -2.0470 1.00000 240 -2.0383 1.00000 241 -2.0306 1.00000 242 -2.0260 1.00000 243 -2.0203 1.00000 244 -2.0132 1.00000 245 -1.9971 1.00000 246 -1.9891 1.00000 247 -1.9234 1.00000 248 -1.9023 1.00000 249 -1.8934 1.00000 250 -1.8893 1.00000 251 -1.8830 1.00000 252 -1.8779 1.00000 253 -1.8630 1.00000 254 -1.8547 1.00000 255 -1.8471 1.00000 256 -1.8360 1.00000 257 -1.8282 1.00000 258 -1.8062 1.00000 259 -1.7854 1.00000 260 -1.7780 1.00000 261 -1.7742 1.00000 262 -1.5686 1.00000 263 -1.5444 1.00000 264 -1.5219 1.00000 265 -1.4477 1.00000 266 -1.4415 1.00000 267 -1.4368 1.00000 268 -1.3927 1.00000 269 -1.3839 1.00000 270 -1.3784 1.00000 271 -1.3750 1.00000 272 -1.3697 1.00000 273 -1.3523 1.00000 274 -1.2850 1.00000 275 -1.2792 1.00000 276 -1.2583 1.00000 277 -1.1821 1.00000 278 -1.1730 1.00000 279 -1.1709 1.00000 280 -1.1641 1.00000 281 -1.1608 1.00000 282 -1.1569 1.00000 283 -1.1459 1.00000 284 -1.1334 1.00000 285 -1.1161 1.00000 286 -1.0573 1.00000 287 -1.0364 1.00000 288 -1.0225 1.00000 289 -1.0125 1.00000 290 -1.0108 1.00000 291 -1.0050 1.00000 292 -1.0011 1.00000 293 -0.9968 1.00000 294 -0.9913 1.00000 295 -0.9891 1.00000 296 -0.9804 1.00000 297 -0.9675 1.00000 298 -0.9601 1.00000 299 -0.9534 1.00000 300 -0.9468 1.00000 301 -0.9078 1.00000 302 -0.8849 1.00000 303 -0.8529 1.00000 304 -0.7924 1.00000 305 -0.7209 1.00000 306 -0.7121 1.00000 307 -0.7056 1.00000 308 -0.6957 1.00000 309 -0.6909 1.00000 310 -0.6574 1.00000 311 -0.6008 1.00000 312 -0.5948 1.00000 313 -0.5868 1.00000 314 -0.5304 1.00000 315 -0.5233 1.00000 316 -0.5179 1.00000 317 -0.5139 1.00000 318 -0.5056 1.00000 319 -0.4968 1.00000 320 -0.4863 1.00000 321 -0.4820 1.00000 322 -0.4603 1.00000 323 -0.4278 1.00000 324 -0.4221 1.00000 325 -0.4189 1.00000 326 -0.4143 1.00000 327 -0.4084 1.00000 328 -0.3922 1.00000 329 -0.3788 1.00000 330 -0.3714 1.00000 331 -0.3643 1.00000 332 -0.3594 1.00001 333 -0.3556 1.00001 334 -0.3530 1.00001 335 -0.3499 1.00002 336 -0.3483 1.00003 337 -0.3430 1.00005 338 -0.3362 1.00010 339 -0.3285 1.00024 340 -0.3200 1.00056 341 -0.3143 1.00095 342 -0.2987 1.00355 343 -0.2120 0.86793 344 -0.0781 -0.00427 345 -0.0756 -0.00353 346 -0.0673 -0.00181 347 -0.0635 -0.00130 348 -0.0612 -0.00107 349 -0.0431 -0.00018 350 -0.0204 -0.00001 351 -0.0144 -0.00001 352 -0.0005 -0.00000 353 0.2586 -0.00000 354 0.2631 -0.00000 355 0.2752 -0.00000 356 0.2799 -0.00000 357 0.2818 -0.00000 358 0.2874 -0.00000 359 0.4860 -0.00000 360 0.4948 -0.00000 361 0.5008 -0.00000 362 0.5081 -0.00000 363 0.5116 -0.00000 364 0.5129 -0.00000 365 0.6019 -0.00000 366 0.6369 -0.00000 367 0.6717 -0.00000 368 0.9951 -0.00000 369 1.0208 -0.00000 370 1.0539 -0.00000 371 1.1576 0.00000 372 1.5156 0.00000 373 1.5358 0.00000 374 1.5427 0.00000 375 1.5462 0.00000 376 1.5972 0.00000 377 1.6690 0.00000 378 2.5297 0.00000 379 2.5672 0.00000 380 2.6121 0.00000 381 2.6878 0.00000 382 2.7283 0.00000 383 2.8403 0.00000 384 3.1145 0.00000 385 3.1194 0.00000 386 3.1215 0.00000 387 3.5839 0.00000 388 3.5931 0.00000 389 3.5984 0.00000 390 3.7620 0.00000 391 3.8019 0.00000 392 3.8077 0.00000 393 3.8308 0.00000 394 3.8493 0.00000 395 3.9471 0.00000 396 4.0488 0.00000 397 4.0586 0.00000 398 4.0701 0.00000 399 4.4584 0.00000 400 4.4643 0.00000 401 4.4701 0.00000 402 4.7177 0.00000 403 4.7611 0.00000 404 4.7687 0.00000 405 4.8374 0.00000 406 4.9410 0.00000 407 5.0332 0.00000 408 5.2137 0.00000 409 5.3295 0.00000 410 5.3944 0.00000 411 5.4948 0.00000 412 5.5421 0.00000 413 5.7055 0.00000 414 5.7507 0.00000 415 5.8093 0.00000 416 5.8454 0.00000 417 5.8859 0.00000 418 5.9201 0.00000 419 5.9328 0.00000 420 5.9998 0.00000 421 6.0322 0.00000 422 6.0632 0.00000 423 6.1102 0.00000 424 6.1531 0.00000 425 6.1999 0.00000 426 6.2939 0.00000 427 6.3486 0.00000 428 6.4083 0.00000 429 6.4498 0.00000 430 6.4700 0.00000 431 6.5128 0.00000 432 6.5634 0.00000 433 6.5815 0.00000 434 6.6155 0.00000 435 6.6481 0.00000 436 6.6552 0.00000 437 6.6936 0.00000 438 6.7681 0.00000 439 6.8878 0.00000 440 6.9587 0.00000 441 6.9981 0.00000 442 7.0874 0.00000 443 7.2483 0.00000 444 7.3197 0.00000 445 7.3818 0.00000 446 7.3871 0.00000 447 7.4205 0.00000 448 7.5497 0.00000 Fermi energy: -0.1871647467 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3000 1.00000 2 -21.9327 1.00000 3 -21.3084 1.00000 4 -20.8871 1.00000 5 -10.4782 1.00000 6 -9.7798 1.00000 7 -9.5594 1.00000 8 -9.1686 1.00000 9 -8.4270 1.00000 10 -7.9487 1.00000 11 -7.9438 1.00000 12 -7.9397 1.00000 13 -7.9381 1.00000 14 -7.9336 1.00000 15 -7.9305 1.00000 16 -7.3294 1.00000 17 -7.2616 1.00000 18 -7.1713 1.00000 19 -7.0121 1.00000 20 -7.0087 1.00000 21 -7.0070 1.00000 22 -6.8758 1.00000 23 -6.8669 1.00000 24 -6.8650 1.00000 25 -6.8647 1.00000 26 -6.8594 1.00000 27 -6.8549 1.00000 28 -6.8503 1.00000 29 -6.8489 1.00000 30 -6.8470 1.00000 31 -6.5834 1.00000 32 -6.5731 1.00000 33 -6.4552 1.00000 34 -6.4062 1.00000 35 -6.4030 1.00000 36 -6.3897 1.00000 37 -6.1211 1.00000 38 -6.1122 1.00000 39 -6.1076 1.00000 40 -6.1069 1.00000 41 -6.1038 1.00000 42 -6.1000 1.00000 43 -6.0984 1.00000 44 -6.0973 1.00000 45 -6.0947 1.00000 46 -6.0904 1.00000 47 -6.0896 1.00000 48 -6.0879 1.00000 49 -6.0851 1.00000 50 -6.0841 1.00000 51 -6.0824 1.00000 52 -6.0108 1.00000 53 -6.0055 1.00000 54 -6.0042 1.00000 55 -5.9461 1.00000 56 -5.9451 1.00000 57 -5.9359 1.00000 58 -5.9306 1.00000 59 -5.9299 1.00000 60 -5.9256 1.00000 61 -5.7845 1.00000 62 -5.7591 1.00000 63 -5.7500 1.00000 64 -5.7465 1.00000 65 -5.7421 1.00000 66 -5.7399 1.00000 67 -5.6337 1.00000 68 -5.6203 1.00000 69 -5.6156 1.00000 70 -5.6122 1.00000 71 -5.6098 1.00000 72 -5.6079 1.00000 73 -5.5207 1.00000 74 -5.2758 1.00000 75 -5.2688 1.00000 76 -5.2684 1.00000 77 -5.2645 1.00000 78 -5.2634 1.00000 79 -5.2590 1.00000 80 -5.1911 1.00000 81 -5.1772 1.00000 82 -5.1743 1.00000 83 -5.1366 1.00000 84 -5.1078 1.00000 85 -5.1054 1.00000 86 -5.1036 1.00000 87 -5.0989 1.00000 88 -5.0754 1.00000 89 -5.0708 1.00000 90 -5.0704 1.00000 91 -5.0646 1.00000 92 -5.0643 1.00000 93 -5.0579 1.00000 94 -5.0535 1.00000 95 -4.7937 1.00000 96 -4.6898 1.00000 97 -4.6627 1.00000 98 -4.6599 1.00000 99 -4.6545 1.00000 100 -4.6467 1.00000 101 -4.6326 1.00000 102 -4.6105 1.00000 103 -4.6068 1.00000 104 -4.6056 1.00000 105 -4.6030 1.00000 106 -4.5990 1.00000 107 -4.5931 1.00000 108 -4.5909 1.00000 109 -4.5896 1.00000 110 -4.5879 1.00000 111 -4.5814 1.00000 112 -4.5736 1.00000 113 -4.5281 1.00000 114 -4.4721 1.00000 115 -4.4633 1.00000 116 -4.4616 1.00000 117 -4.4553 1.00000 118 -4.4540 1.00000 119 -4.3843 1.00000 120 -4.2837 1.00000 121 -4.1866 1.00000 122 -4.1828 1.00000 123 -4.1762 1.00000 124 -4.1727 1.00000 125 -4.1657 1.00000 126 -4.1623 1.00000 127 -4.1582 1.00000 128 -4.1542 1.00000 129 -4.1078 1.00000 130 -4.0891 1.00000 131 -4.0859 1.00000 132 -4.0747 1.00000 133 -4.0439 1.00000 134 -4.0231 1.00000 135 -4.0156 1.00000 136 -4.0089 1.00000 137 -4.0037 1.00000 138 -4.0011 1.00000 139 -3.9653 1.00000 140 -3.8854 1.00000 141 -3.8760 1.00000 142 -3.8692 1.00000 143 -3.8680 1.00000 144 -3.8647 1.00000 145 -3.8500 1.00000 146 -3.8454 1.00000 147 -3.8435 1.00000 148 -3.8356 1.00000 149 -3.7952 1.00000 150 -3.7343 1.00000 151 -3.7328 1.00000 152 -3.6446 1.00000 153 -3.6381 1.00000 154 -3.6361 1.00000 155 -3.6336 1.00000 156 -3.6204 1.00000 157 -3.6150 1.00000 158 -3.5410 1.00000 159 -3.5335 1.00000 160 -3.5297 1.00000 161 -3.4010 1.00000 162 -3.3887 1.00000 163 -3.3853 1.00000 164 -3.3832 1.00000 165 -3.3811 1.00000 166 -3.3699 1.00000 167 -3.3124 1.00000 168 -3.3022 1.00000 169 -3.2857 1.00000 170 -3.2841 1.00000 171 -3.2757 1.00000 172 -3.2697 1.00000 173 -3.2669 1.00000 174 -3.2600 1.00000 175 -3.2283 1.00000 176 -3.2142 1.00000 177 -3.2075 1.00000 178 -3.2050 1.00000 179 -3.1966 1.00000 180 -3.1920 1.00000 181 -3.1896 1.00000 182 -3.1881 1.00000 183 -3.1858 1.00000 184 -3.1838 1.00000 185 -3.1809 1.00000 186 -3.1792 1.00000 187 -3.1776 1.00000 188 -3.1729 1.00000 189 -3.1660 1.00000 190 -3.1619 1.00000 191 -3.1587 1.00000 192 -3.1576 1.00000 193 -3.1497 1.00000 194 -3.1445 1.00000 195 -3.1392 1.00000 196 -3.0564 1.00000 197 -3.0526 1.00000 198 -3.0495 1.00000 199 -3.0432 1.00000 200 -3.0412 1.00000 201 -3.0355 1.00000 202 -3.0067 1.00000 203 -2.9943 1.00000 204 -2.9901 1.00000 205 -2.9734 1.00000 206 -2.9636 1.00000 207 -2.9544 1.00000 208 -2.9234 1.00000 209 -2.8897 1.00000 210 -2.8885 1.00000 211 -2.8760 1.00000 212 -2.8681 1.00000 213 -2.8609 1.00000 214 -2.8517 1.00000 215 -2.8488 1.00000 216 -2.8411 1.00000 217 -2.7457 1.00000 218 -2.5310 1.00000 219 -2.4794 1.00000 220 -2.4764 1.00000 221 -2.4740 1.00000 222 -2.4696 1.00000 223 -2.4637 1.00000 224 -2.4616 1.00000 225 -2.4189 1.00000 226 -2.4171 1.00000 227 -2.4134 1.00000 228 -2.4098 1.00000 229 -2.4079 1.00000 230 -2.4001 1.00000 231 -2.3572 1.00000 232 -2.3538 1.00000 233 -2.3492 1.00000 234 -2.2938 1.00000 235 -2.2832 1.00000 236 -2.2705 1.00000 237 -2.2104 1.00000 238 -2.2099 1.00000 239 -2.2058 1.00000 240 -2.1990 1.00000 241 -2.1969 1.00000 242 -2.1850 1.00000 243 -2.1277 1.00000 244 -2.1254 1.00000 245 -2.1205 1.00000 246 -2.1172 1.00000 247 -2.0849 1.00000 248 -2.0186 1.00000 249 -1.8431 1.00000 250 -1.8333 1.00000 251 -1.8319 1.00000 252 -1.8124 1.00000 253 -1.8101 1.00000 254 -1.8070 1.00000 255 -1.7637 1.00000 256 -1.7611 1.00000 257 -1.7591 1.00000 258 -1.7428 1.00000 259 -1.7396 1.00000 260 -1.7363 1.00000 261 -1.7325 1.00000 262 -1.7263 1.00000 263 -1.7031 1.00000 264 -1.7018 1.00000 265 -1.6983 1.00000 266 -1.6967 1.00000 267 -1.6914 1.00000 268 -1.6843 1.00000 269 -1.5415 1.00000 270 -1.5342 1.00000 271 -1.5321 1.00000 272 -1.5163 1.00000 273 -1.5108 1.00000 274 -1.5060 1.00000 275 -1.4791 1.00000 276 -1.4751 1.00000 277 -1.4592 1.00000 278 -1.4525 1.00000 279 -1.4429 1.00000 280 -1.4251 1.00000 281 -1.4100 1.00000 282 -1.4024 1.00000 283 -1.3992 1.00000 284 -1.3956 1.00000 285 -1.3747 1.00000 286 -1.3694 1.00000 287 -1.3478 1.00000 288 -1.2630 1.00000 289 -1.2551 1.00000 290 -1.2472 1.00000 291 -1.2401 1.00000 292 -1.2400 1.00000 293 -1.2331 1.00000 294 -1.2235 1.00000 295 -1.1394 1.00000 296 -1.1337 1.00000 297 -1.1273 1.00000 298 -0.9559 1.00000 299 -0.9513 1.00000 300 -0.9129 1.00000 301 -0.7464 1.00000 302 -0.7376 1.00000 303 -0.7274 1.00000 304 -0.7190 1.00000 305 -0.7152 1.00000 306 -0.7118 1.00000 307 -0.6614 1.00000 308 -0.6591 1.00000 309 -0.6236 1.00000 310 -0.5342 1.00000 311 -0.5257 1.00000 312 -0.5222 1.00000 313 -0.5147 1.00000 314 -0.4917 1.00000 315 -0.4593 1.00000 316 -0.4100 1.00000 317 -0.3967 1.00000 318 -0.3569 1.00001 319 -0.3239 1.00038 320 -0.3218 1.00047 321 -0.3166 1.00077 322 -0.2131 0.87992 323 -0.2128 0.87719 324 -0.1684 0.20522 325 -0.1607 0.11405 326 -0.1559 0.06895 327 -0.1505 0.02881 328 -0.1460 0.00401 329 -0.1428 -0.00920 330 -0.1413 -0.01420 331 -0.1374 -0.02459 332 -0.1354 -0.02845 333 -0.1341 -0.03031 334 -0.1266 -0.03543 335 -0.1145 -0.02971 336 -0.0815 -0.00545 337 -0.0805 -0.00508 338 -0.0794 -0.00467 339 0.0514 -0.00000 340 0.0658 -0.00000 341 0.0693 -0.00000 342 0.0756 -0.00000 343 0.0924 -0.00000 344 0.0952 -0.00000 345 0.0963 -0.00000 346 0.1057 -0.00000 347 0.1130 -0.00000 348 0.1143 -0.00000 349 0.1147 -0.00000 350 0.1190 -0.00000 351 0.1226 -0.00000 352 0.1541 -0.00000 353 0.2250 -0.00000 354 0.3852 -0.00000 355 0.3923 -0.00000 356 0.3989 -0.00000 357 0.4247 -0.00000 358 0.4253 -0.00000 359 0.4266 -0.00000 360 0.5014 -0.00000 361 0.7567 -0.00000 362 0.7660 -0.00000 363 0.7966 -0.00000 364 1.0496 -0.00000 365 1.8784 0.00000 366 1.8803 0.00000 367 1.8831 0.00000 368 1.8849 0.00000 369 1.8856 0.00000 370 1.8869 0.00000 371 2.1339 0.00000 372 2.1485 0.00000 373 2.1697 0.00000 374 2.1831 0.00000 375 2.1975 0.00000 376 2.2083 0.00000 377 2.2123 0.00000 378 2.2180 0.00000 379 2.3495 0.00000 380 2.4004 0.00000 381 2.4064 0.00000 382 2.4139 0.00000 383 2.4176 0.00000 384 2.4321 0.00000 385 2.4536 0.00000 386 2.5484 0.00000 387 2.5535 0.00000 388 2.5711 0.00000 389 2.8886 0.00000 390 2.8930 0.00000 391 2.8997 0.00000 392 3.4814 0.00000 393 3.5079 0.00000 394 3.5194 0.00000 395 3.5273 0.00000 396 3.5651 0.00000 397 3.6089 0.00000 398 4.2526 0.00000 399 4.3386 0.00000 400 4.3918 0.00000 401 4.4879 0.00000 402 4.5000 0.00000 403 4.5954 0.00000 404 4.7713 0.00000 405 5.0755 0.00000 406 5.2235 0.00000 407 5.2841 0.00000 408 5.3297 0.00000 409 5.3576 0.00000 410 5.3874 0.00000 411 5.4322 0.00000 412 5.4446 0.00000 413 5.4749 0.00000 414 5.5164 0.00000 415 5.6932 0.00000 416 5.8160 0.00000 417 5.8711 0.00000 418 5.8961 0.00000 419 5.9060 0.00000 420 5.9707 0.00000 421 5.9895 0.00000 422 6.0319 0.00000 423 6.1357 0.00000 424 6.2854 0.00000 425 6.3289 0.00000 426 6.3900 0.00000 427 6.4191 0.00000 428 6.4263 0.00000 429 6.4779 0.00000 430 6.5492 0.00000 431 6.6543 0.00000 432 6.7691 0.00000 433 6.8073 0.00000 434 6.8467 0.00000 435 6.8822 0.00000 436 6.9456 0.00000 437 7.0350 0.00000 438 7.0692 0.00000 439 7.0909 0.00000 440 7.1710 0.00000 441 7.2034 0.00000 442 7.2355 0.00000 443 7.2680 0.00000 444 7.2980 0.00000 445 7.3353 0.00000 446 7.3733 0.00000 447 7.4328 0.00000 448 7.4618 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.2999 1.00000 2 -21.9326 1.00000 3 -21.3083 1.00000 4 -20.8871 1.00000 5 -10.4781 1.00000 6 -9.5605 1.00000 7 -9.5350 1.00000 8 -9.1686 1.00000 9 -8.8559 1.00000 10 -8.2465 1.00000 11 -8.2439 1.00000 12 -8.1869 1.00000 13 -7.5518 1.00000 14 -7.3565 1.00000 15 -7.3545 1.00000 16 -7.2298 1.00000 17 -7.1886 1.00000 18 -7.0616 1.00000 19 -7.0307 1.00000 20 -7.0203 1.00000 21 -7.0166 1.00000 22 -7.0076 1.00000 23 -6.8411 1.00000 24 -6.8380 1.00000 25 -6.7834 1.00000 26 -6.6821 1.00000 27 -6.6798 1.00000 28 -6.6490 1.00000 29 -6.6174 1.00000 30 -6.6129 1.00000 31 -6.5848 1.00000 32 -6.5737 1.00000 33 -6.5233 1.00000 34 -6.5157 1.00000 35 -6.4895 1.00000 36 -6.4395 1.00000 37 -6.3993 1.00000 38 -6.3955 1.00000 39 -6.3758 1.00000 40 -6.2897 1.00000 41 -6.2806 1.00000 42 -6.2771 1.00000 43 -6.2521 1.00000 44 -6.2500 1.00000 45 -6.1478 1.00000 46 -6.1422 1.00000 47 -6.1303 1.00000 48 -6.0971 1.00000 49 -6.0448 1.00000 50 -6.0395 1.00000 51 -5.9674 1.00000 52 -5.9654 1.00000 53 -5.9503 1.00000 54 -5.9407 1.00000 55 -5.9270 1.00000 56 -5.9246 1.00000 57 -5.9081 1.00000 58 -5.8996 1.00000 59 -5.8843 1.00000 60 -5.8828 1.00000 61 -5.8772 1.00000 62 -5.8681 1.00000 63 -5.8603 1.00000 64 -5.8572 1.00000 65 -5.7926 1.00000 66 -5.7898 1.00000 67 -5.7192 1.00000 68 -5.7060 1.00000 69 -5.6583 1.00000 70 -5.6509 1.00000 71 -5.6148 1.00000 72 -5.5725 1.00000 73 -5.5377 1.00000 74 -5.5269 1.00000 75 -5.5230 1.00000 76 -5.4560 1.00000 77 -5.4508 1.00000 78 -5.4394 1.00000 79 -5.3359 1.00000 80 -5.3313 1.00000 81 -5.2264 1.00000 82 -5.2172 1.00000 83 -5.1570 1.00000 84 -5.1498 1.00000 85 -5.1194 1.00000 86 -5.1040 1.00000 87 -5.0936 1.00000 88 -5.0096 1.00000 89 -5.0045 1.00000 90 -4.9862 1.00000 91 -4.9790 1.00000 92 -4.9534 1.00000 93 -4.9329 1.00000 94 -4.9218 1.00000 95 -4.9106 1.00000 96 -4.8759 1.00000 97 -4.8244 1.00000 98 -4.8128 1.00000 99 -4.7861 1.00000 100 -4.7540 1.00000 101 -4.7323 1.00000 102 -4.7088 1.00000 103 -4.7039 1.00000 104 -4.6745 1.00000 105 -4.6679 1.00000 106 -4.6420 1.00000 107 -4.6297 1.00000 108 -4.6010 1.00000 109 -4.5572 1.00000 110 -4.5427 1.00000 111 -4.5210 1.00000 112 -4.5006 1.00000 113 -4.4877 1.00000 114 -4.4749 1.00000 115 -4.4363 1.00000 116 -4.4266 1.00000 117 -4.3824 1.00000 118 -4.3286 1.00000 119 -4.2956 1.00000 120 -4.2892 1.00000 121 -4.2603 1.00000 122 -4.2502 1.00000 123 -4.2036 1.00000 124 -4.1736 1.00000 125 -4.1700 1.00000 126 -4.1056 1.00000 127 -4.0947 1.00000 128 -4.0925 1.00000 129 -4.0852 1.00000 130 -4.0595 1.00000 131 -4.0255 1.00000 132 -3.9937 1.00000 133 -3.9876 1.00000 134 -3.9821 1.00000 135 -3.9752 1.00000 136 -3.9630 1.00000 137 -3.9389 1.00000 138 -3.9246 1.00000 139 -3.9101 1.00000 140 -3.8846 1.00000 141 -3.8759 1.00000 142 -3.8614 1.00000 143 -3.8583 1.00000 144 -3.8282 1.00000 145 -3.8152 1.00000 146 -3.7861 1.00000 147 -3.7759 1.00000 148 -3.7086 1.00000 149 -3.6949 1.00000 150 -3.6845 1.00000 151 -3.6756 1.00000 152 -3.6659 1.00000 153 -3.6622 1.00000 154 -3.6487 1.00000 155 -3.6075 1.00000 156 -3.5925 1.00000 157 -3.5807 1.00000 158 -3.5599 1.00000 159 -3.5550 1.00000 160 -3.5281 1.00000 161 -3.5164 1.00000 162 -3.4856 1.00000 163 -3.4807 1.00000 164 -3.4754 1.00000 165 -3.4685 1.00000 166 -3.4603 1.00000 167 -3.4511 1.00000 168 -3.4298 1.00000 169 -3.4162 1.00000 170 -3.4140 1.00000 171 -3.3657 1.00000 172 -3.3614 1.00000 173 -3.3558 1.00000 174 -3.3359 1.00000 175 -3.3165 1.00000 176 -3.3129 1.00000 177 -3.3028 1.00000 178 -3.2890 1.00000 179 -3.2756 1.00000 180 -3.2727 1.00000 181 -3.2619 1.00000 182 -3.2271 1.00000 183 -3.2071 1.00000 184 -3.2034 1.00000 185 -3.1945 1.00000 186 -3.1779 1.00000 187 -3.1596 1.00000 188 -3.1497 1.00000 189 -3.1367 1.00000 190 -3.1331 1.00000 191 -3.1245 1.00000 192 -3.1162 1.00000 193 -3.1080 1.00000 194 -3.1017 1.00000 195 -3.0899 1.00000 196 -3.0810 1.00000 197 -3.0737 1.00000 198 -3.0637 1.00000 199 -3.0234 1.00000 200 -3.0130 1.00000 201 -2.9300 1.00000 202 -2.9214 1.00000 203 -2.8880 1.00000 204 -2.8424 1.00000 205 -2.8330 1.00000 206 -2.8152 1.00000 207 -2.8101 1.00000 208 -2.7970 1.00000 209 -2.7717 1.00000 210 -2.7129 1.00000 211 -2.6985 1.00000 212 -2.6921 1.00000 213 -2.6874 1.00000 214 -2.6747 1.00000 215 -2.5593 1.00000 216 -2.5448 1.00000 217 -2.5296 1.00000 218 -2.5269 1.00000 219 -2.5153 1.00000 220 -2.4967 1.00000 221 -2.4741 1.00000 222 -2.3743 1.00000 223 -2.3691 1.00000 224 -2.3626 1.00000 225 -2.3534 1.00000 226 -2.3529 1.00000 227 -2.3450 1.00000 228 -2.3420 1.00000 229 -2.3387 1.00000 230 -2.3230 1.00000 231 -2.3185 1.00000 232 -2.3128 1.00000 233 -2.2782 1.00000 234 -2.2587 1.00000 235 -2.2485 1.00000 236 -2.2358 1.00000 237 -2.2327 1.00000 238 -2.1602 1.00000 239 -2.1551 1.00000 240 -2.1415 1.00000 241 -2.1323 1.00000 242 -2.1021 1.00000 243 -2.0842 1.00000 244 -2.0612 1.00000 245 -2.0203 1.00000 246 -1.9724 1.00000 247 -1.9493 1.00000 248 -1.9355 1.00000 249 -1.9027 1.00000 250 -1.8983 1.00000 251 -1.8770 1.00000 252 -1.8701 1.00000 253 -1.7977 1.00000 254 -1.7790 1.00000 255 -1.7690 1.00000 256 -1.7493 1.00000 257 -1.6928 1.00000 258 -1.6829 1.00000 259 -1.6085 1.00000 260 -1.5877 1.00000 261 -1.5845 1.00000 262 -1.5673 1.00000 263 -1.5575 1.00000 264 -1.5472 1.00000 265 -1.5402 1.00000 266 -1.5011 1.00000 267 -1.4890 1.00000 268 -1.4114 1.00000 269 -1.4011 1.00000 270 -1.3814 1.00000 271 -1.3788 1.00000 272 -1.3680 1.00000 273 -1.3551 1.00000 274 -1.3262 1.00000 275 -1.3132 1.00000 276 -1.3016 1.00000 277 -1.2914 1.00000 278 -1.2857 1.00000 279 -1.2804 1.00000 280 -1.2771 1.00000 281 -1.2507 1.00000 282 -1.2431 1.00000 283 -1.2299 1.00000 284 -1.2113 1.00000 285 -1.1874 1.00000 286 -1.1805 1.00000 287 -1.1605 1.00000 288 -1.1321 1.00000 289 -1.1172 1.00000 290 -1.0863 1.00000 291 -1.0782 1.00000 292 -1.0376 1.00000 293 -1.0241 1.00000 294 -1.0229 1.00000 295 -1.0172 1.00000 296 -1.0033 1.00000 297 -0.9714 1.00000 298 -0.8669 1.00000 299 -0.8541 1.00000 300 -0.8256 1.00000 301 -0.8135 1.00000 302 -0.8024 1.00000 303 -0.7943 1.00000 304 -0.7811 1.00000 305 -0.7504 1.00000 306 -0.7335 1.00000 307 -0.6936 1.00000 308 -0.6821 1.00000 309 -0.6657 1.00000 310 -0.6320 1.00000 311 -0.6175 1.00000 312 -0.6124 1.00000 313 -0.6015 1.00000 314 -0.5651 1.00000 315 -0.5499 1.00000 316 -0.5479 1.00000 317 -0.5076 1.00000 318 -0.5023 1.00000 319 -0.4925 1.00000 320 -0.4693 1.00000 321 -0.4405 1.00000 322 -0.4313 1.00000 323 -0.3969 1.00000 324 -0.3917 1.00000 325 -0.3771 1.00000 326 -0.3711 1.00000 327 -0.3669 1.00000 328 -0.3539 1.00001 329 -0.3492 1.00002 330 -0.3178 1.00069 331 -0.3161 1.00081 332 -0.3089 1.00154 333 -0.3026 1.00260 334 -0.2942 1.00495 335 -0.2897 1.00674 336 -0.2502 1.03527 337 -0.2020 0.73883 338 -0.1782 0.35095 339 -0.1728 0.26780 340 -0.1626 0.13458 341 -0.1247 -0.03536 342 -0.1134 -0.02877 343 -0.1082 -0.02406 344 -0.1056 -0.02160 345 -0.0976 -0.01478 346 -0.0913 -0.01037 347 -0.0711 -0.00247 348 -0.0700 -0.00226 349 0.0514 -0.00000 350 0.0822 -0.00000 351 0.0857 -0.00000 352 0.1182 -0.00000 353 0.1263 -0.00000 354 0.1482 -0.00000 355 0.1540 -0.00000 356 0.1600 -0.00000 357 0.3535 -0.00000 358 0.4689 -0.00000 359 0.4908 -0.00000 360 0.4932 -0.00000 361 0.5875 -0.00000 362 0.6274 -0.00000 363 0.6674 -0.00000 364 0.6768 -0.00000 365 0.7459 -0.00000 366 1.0450 -0.00000 367 1.2984 0.00000 368 1.4266 0.00000 369 1.4322 0.00000 370 1.5001 0.00000 371 1.5935 0.00000 372 1.6951 0.00000 373 1.7382 0.00000 374 1.7989 0.00000 375 1.8009 0.00000 376 1.8857 0.00000 377 1.9853 0.00000 378 2.1188 0.00000 379 2.1283 0.00000 380 2.3021 0.00000 381 2.3090 0.00000 382 2.7562 0.00000 383 2.7849 0.00000 384 2.8077 0.00000 385 2.8362 0.00000 386 2.9864 0.00000 387 3.0851 0.00000 388 3.3436 0.00000 389 3.3461 0.00000 390 3.3740 0.00000 391 3.3944 0.00000 392 3.7807 0.00000 393 3.8175 0.00000 394 3.9158 0.00000 395 3.9878 0.00000 396 4.0599 0.00000 397 4.1141 0.00000 398 4.1403 0.00000 399 4.2643 0.00000 400 4.2826 0.00000 401 4.7649 0.00000 402 5.0363 0.00000 403 5.0699 0.00000 404 5.0785 0.00000 405 5.1262 0.00000 406 5.2120 0.00000 407 5.2743 0.00000 408 5.3115 0.00000 409 5.3943 0.00000 410 5.4181 0.00000 411 5.4790 0.00000 412 5.5436 0.00000 413 5.5852 0.00000 414 5.6974 0.00000 415 5.7683 0.00000 416 5.7987 0.00000 417 5.8779 0.00000 418 5.8995 0.00000 419 5.9560 0.00000 420 5.9920 0.00000 421 5.9988 0.00000 422 6.0101 0.00000 423 6.0175 0.00000 424 6.0327 0.00000 425 6.0842 0.00000 426 6.1386 0.00000 427 6.1687 0.00000 428 6.2328 0.00000 429 6.3051 0.00000 430 6.4229 0.00000 431 6.5057 0.00000 432 6.5445 0.00000 433 6.5653 0.00000 434 6.6748 0.00000 435 6.7245 0.00000 436 6.7850 0.00000 437 6.7994 0.00000 438 6.8150 0.00000 439 6.8245 0.00000 440 6.8588 0.00000 441 6.8752 0.00000 442 6.8993 0.00000 443 6.9367 0.00000 444 6.9661 0.00000 445 6.9960 0.00000 446 7.0751 0.00000 447 7.2166 0.00000 448 7.3005 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2999 1.00000 2 -21.9325 1.00000 3 -21.3083 1.00000 4 -20.8871 1.00000 5 -10.4781 1.00000 6 -9.5608 1.00000 7 -9.5348 1.00000 8 -9.1684 1.00000 9 -8.8562 1.00000 10 -8.2474 1.00000 11 -8.2429 1.00000 12 -8.1870 1.00000 13 -7.5515 1.00000 14 -7.3579 1.00000 15 -7.3531 1.00000 16 -7.2275 1.00000 17 -7.1961 1.00000 18 -7.0625 1.00000 19 -7.0312 1.00000 20 -7.0210 1.00000 21 -7.0156 1.00000 22 -7.0030 1.00000 23 -6.8386 1.00000 24 -6.8380 1.00000 25 -6.7833 1.00000 26 -6.6846 1.00000 27 -6.6776 1.00000 28 -6.6480 1.00000 29 -6.6162 1.00000 30 -6.6123 1.00000 31 -6.5835 1.00000 32 -6.5734 1.00000 33 -6.5223 1.00000 34 -6.5153 1.00000 35 -6.4866 1.00000 36 -6.4419 1.00000 37 -6.4006 1.00000 38 -6.3986 1.00000 39 -6.3874 1.00000 40 -6.2929 1.00000 41 -6.2811 1.00000 42 -6.2737 1.00000 43 -6.2514 1.00000 44 -6.2467 1.00000 45 -6.1484 1.00000 46 -6.1431 1.00000 47 -6.1309 1.00000 48 -6.0958 1.00000 49 -6.0396 1.00000 50 -6.0375 1.00000 51 -5.9746 1.00000 52 -5.9646 1.00000 53 -5.9472 1.00000 54 -5.9416 1.00000 55 -5.9275 1.00000 56 -5.9243 1.00000 57 -5.9101 1.00000 58 -5.8995 1.00000 59 -5.8794 1.00000 60 -5.8775 1.00000 61 -5.8726 1.00000 62 -5.8698 1.00000 63 -5.8625 1.00000 64 -5.8578 1.00000 65 -5.7950 1.00000 66 -5.7884 1.00000 67 -5.7197 1.00000 68 -5.7075 1.00000 69 -5.6638 1.00000 70 -5.6467 1.00000 71 -5.6140 1.00000 72 -5.5771 1.00000 73 -5.5372 1.00000 74 -5.5244 1.00000 75 -5.5227 1.00000 76 -5.4558 1.00000 77 -5.4505 1.00000 78 -5.4381 1.00000 79 -5.3376 1.00000 80 -5.3343 1.00000 81 -5.2255 1.00000 82 -5.2213 1.00000 83 -5.1551 1.00000 84 -5.1472 1.00000 85 -5.1116 1.00000 86 -5.1040 1.00000 87 -5.0988 1.00000 88 -5.0127 1.00000 89 -5.0079 1.00000 90 -4.9872 1.00000 91 -4.9797 1.00000 92 -4.9437 1.00000 93 -4.9334 1.00000 94 -4.9141 1.00000 95 -4.9085 1.00000 96 -4.8927 1.00000 97 -4.8216 1.00000 98 -4.8139 1.00000 99 -4.7752 1.00000 100 -4.7549 1.00000 101 -4.7340 1.00000 102 -4.7118 1.00000 103 -4.7044 1.00000 104 -4.6752 1.00000 105 -4.6715 1.00000 106 -4.6480 1.00000 107 -4.6388 1.00000 108 -4.5850 1.00000 109 -4.5538 1.00000 110 -4.5449 1.00000 111 -4.5235 1.00000 112 -4.5100 1.00000 113 -4.4910 1.00000 114 -4.4728 1.00000 115 -4.4339 1.00000 116 -4.4238 1.00000 117 -4.3819 1.00000 118 -4.3252 1.00000 119 -4.2958 1.00000 120 -4.2868 1.00000 121 -4.2688 1.00000 122 -4.2464 1.00000 123 -4.2138 1.00000 124 -4.1727 1.00000 125 -4.1516 1.00000 126 -4.1058 1.00000 127 -4.0947 1.00000 128 -4.0863 1.00000 129 -4.0710 1.00000 130 -4.0586 1.00000 131 -4.0457 1.00000 132 -3.9956 1.00000 133 -3.9849 1.00000 134 -3.9814 1.00000 135 -3.9778 1.00000 136 -3.9675 1.00000 137 -3.9375 1.00000 138 -3.9224 1.00000 139 -3.9104 1.00000 140 -3.8898 1.00000 141 -3.8723 1.00000 142 -3.8611 1.00000 143 -3.8545 1.00000 144 -3.8262 1.00000 145 -3.8002 1.00000 146 -3.7918 1.00000 147 -3.7728 1.00000 148 -3.7028 1.00000 149 -3.6946 1.00000 150 -3.6843 1.00000 151 -3.6739 1.00000 152 -3.6682 1.00000 153 -3.6637 1.00000 154 -3.6475 1.00000 155 -3.6087 1.00000 156 -3.5936 1.00000 157 -3.5819 1.00000 158 -3.5592 1.00000 159 -3.5558 1.00000 160 -3.5238 1.00000 161 -3.5204 1.00000 162 -3.4873 1.00000 163 -3.4810 1.00000 164 -3.4772 1.00000 165 -3.4700 1.00000 166 -3.4608 1.00000 167 -3.4513 1.00000 168 -3.4323 1.00000 169 -3.4247 1.00000 170 -3.4137 1.00000 171 -3.3677 1.00000 172 -3.3612 1.00000 173 -3.3427 1.00000 174 -3.3333 1.00000 175 -3.3280 1.00000 176 -3.3119 1.00000 177 -3.3027 1.00000 178 -3.2967 1.00000 179 -3.2808 1.00000 180 -3.2726 1.00000 181 -3.2658 1.00000 182 -3.2171 1.00000 183 -3.2098 1.00000 184 -3.2044 1.00000 185 -3.1956 1.00000 186 -3.1760 1.00000 187 -3.1704 1.00000 188 -3.1510 1.00000 189 -3.1363 1.00000 190 -3.1310 1.00000 191 -3.1203 1.00000 192 -3.1141 1.00000 193 -3.1078 1.00000 194 -3.1000 1.00000 195 -3.0874 1.00000 196 -3.0839 1.00000 197 -3.0767 1.00000 198 -3.0620 1.00000 199 -3.0263 1.00000 200 -3.0130 1.00000 201 -2.9293 1.00000 202 -2.9145 1.00000 203 -2.9044 1.00000 204 -2.8405 1.00000 205 -2.8257 1.00000 206 -2.8174 1.00000 207 -2.8044 1.00000 208 -2.7969 1.00000 209 -2.7673 1.00000 210 -2.7108 1.00000 211 -2.6925 1.00000 212 -2.6891 1.00000 213 -2.6856 1.00000 214 -2.6740 1.00000 215 -2.5585 1.00000 216 -2.5406 1.00000 217 -2.5319 1.00000 218 -2.5249 1.00000 219 -2.5169 1.00000 220 -2.5061 1.00000 221 -2.4842 1.00000 222 -2.3730 1.00000 223 -2.3693 1.00000 224 -2.3636 1.00000 225 -2.3562 1.00000 226 -2.3531 1.00000 227 -2.3494 1.00000 228 -2.3420 1.00000 229 -2.3376 1.00000 230 -2.3272 1.00000 231 -2.3195 1.00000 232 -2.3092 1.00000 233 -2.2788 1.00000 234 -2.2586 1.00000 235 -2.2451 1.00000 236 -2.2368 1.00000 237 -2.2303 1.00000 238 -2.1580 1.00000 239 -2.1531 1.00000 240 -2.1411 1.00000 241 -2.1386 1.00000 242 -2.0973 1.00000 243 -2.0823 1.00000 244 -2.0597 1.00000 245 -2.0136 1.00000 246 -1.9754 1.00000 247 -1.9470 1.00000 248 -1.9441 1.00000 249 -1.9032 1.00000 250 -1.8936 1.00000 251 -1.8754 1.00000 252 -1.8701 1.00000 253 -1.7939 1.00000 254 -1.7876 1.00000 255 -1.7684 1.00000 256 -1.7535 1.00000 257 -1.6884 1.00000 258 -1.6857 1.00000 259 -1.6039 1.00000 260 -1.5930 1.00000 261 -1.5854 1.00000 262 -1.5647 1.00000 263 -1.5517 1.00000 264 -1.5451 1.00000 265 -1.5398 1.00000 266 -1.5050 1.00000 267 -1.4903 1.00000 268 -1.4124 1.00000 269 -1.3972 1.00000 270 -1.3802 1.00000 271 -1.3754 1.00000 272 -1.3668 1.00000 273 -1.3571 1.00000 274 -1.3250 1.00000 275 -1.3209 1.00000 276 -1.3040 1.00000 277 -1.2970 1.00000 278 -1.2873 1.00000 279 -1.2825 1.00000 280 -1.2751 1.00000 281 -1.2509 1.00000 282 -1.2453 1.00000 283 -1.2304 1.00000 284 -1.2147 1.00000 285 -1.1889 1.00000 286 -1.1780 1.00000 287 -1.1626 1.00000 288 -1.1316 1.00000 289 -1.1087 1.00000 290 -1.0844 1.00000 291 -1.0805 1.00000 292 -1.0376 1.00000 293 -1.0239 1.00000 294 -1.0225 1.00000 295 -1.0164 1.00000 296 -1.0034 1.00000 297 -0.9775 1.00000 298 -0.8699 1.00000 299 -0.8547 1.00000 300 -0.8241 1.00000 301 -0.8128 1.00000 302 -0.7988 1.00000 303 -0.7961 1.00000 304 -0.7779 1.00000 305 -0.7512 1.00000 306 -0.7289 1.00000 307 -0.6985 1.00000 308 -0.6845 1.00000 309 -0.6652 1.00000 310 -0.6309 1.00000 311 -0.6163 1.00000 312 -0.6116 1.00000 313 -0.5988 1.00000 314 -0.5662 1.00000 315 -0.5478 1.00000 316 -0.5452 1.00000 317 -0.5070 1.00000 318 -0.5005 1.00000 319 -0.4936 1.00000 320 -0.4706 1.00000 321 -0.4376 1.00000 322 -0.4340 1.00000 323 -0.4017 1.00000 324 -0.3941 1.00000 325 -0.3748 1.00000 326 -0.3717 1.00000 327 -0.3630 1.00000 328 -0.3537 1.00001 329 -0.3500 1.00002 330 -0.3184 1.00065 331 -0.3148 1.00091 332 -0.3070 1.00182 333 -0.3060 1.00197 334 -0.2930 1.00537 335 -0.2872 1.00798 336 -0.2444 1.03437 337 -0.2026 0.74791 338 -0.1754 0.30683 339 -0.1707 0.23766 340 -0.1617 0.12488 341 -0.1230 -0.03497 342 -0.1128 -0.02820 343 -0.1103 -0.02601 344 -0.1034 -0.01962 345 -0.1003 -0.01697 346 -0.0974 -0.01464 347 -0.0720 -0.00267 348 -0.0695 -0.00217 349 0.0473 -0.00000 350 0.0767 -0.00000 351 0.0863 -0.00000 352 0.1177 -0.00000 353 0.1274 -0.00000 354 0.1509 -0.00000 355 0.1545 -0.00000 356 0.1607 -0.00000 357 0.3548 -0.00000 358 0.4688 -0.00000 359 0.4901 -0.00000 360 0.4925 -0.00000 361 0.5882 -0.00000 362 0.6281 -0.00000 363 0.6675 -0.00000 364 0.6789 -0.00000 365 0.7522 -0.00000 366 1.0460 -0.00000 367 1.2947 0.00000 368 1.4250 0.00000 369 1.4314 0.00000 370 1.5038 0.00000 371 1.5917 0.00000 372 1.6946 0.00000 373 1.7378 0.00000 374 1.7987 0.00000 375 1.8007 0.00000 376 1.8822 0.00000 377 1.9949 0.00000 378 2.1204 0.00000 379 2.1245 0.00000 380 2.3015 0.00000 381 2.3065 0.00000 382 2.7519 0.00000 383 2.7907 0.00000 384 2.8050 0.00000 385 2.8371 0.00000 386 2.9869 0.00000 387 3.0768 0.00000 388 3.3451 0.00000 389 3.3462 0.00000 390 3.3750 0.00000 391 3.3871 0.00000 392 3.7765 0.00000 393 3.8167 0.00000 394 3.9450 0.00000 395 3.9755 0.00000 396 4.0534 0.00000 397 4.1162 0.00000 398 4.1493 0.00000 399 4.2650 0.00000 400 4.2834 0.00000 401 4.7416 0.00000 402 5.0167 0.00000 403 5.0718 0.00000 404 5.0773 0.00000 405 5.1407 0.00000 406 5.2215 0.00000 407 5.2819 0.00000 408 5.3432 0.00000 409 5.4105 0.00000 410 5.4427 0.00000 411 5.4810 0.00000 412 5.5467 0.00000 413 5.5836 0.00000 414 5.7297 0.00000 415 5.7554 0.00000 416 5.7827 0.00000 417 5.8370 0.00000 418 5.9183 0.00000 419 5.9500 0.00000 420 5.9713 0.00000 421 5.9941 0.00000 422 6.0095 0.00000 423 6.0150 0.00000 424 6.0292 0.00000 425 6.0603 0.00000 426 6.0854 0.00000 427 6.1367 0.00000 428 6.2235 0.00000 429 6.3179 0.00000 430 6.4445 0.00000 431 6.4952 0.00000 432 6.5392 0.00000 433 6.5798 0.00000 434 6.6319 0.00000 435 6.7266 0.00000 436 6.7701 0.00000 437 6.7857 0.00000 438 6.8119 0.00000 439 6.8274 0.00000 440 6.8823 0.00000 441 6.9063 0.00000 442 6.9425 0.00000 443 6.9784 0.00000 444 6.9993 0.00000 445 7.0571 0.00000 446 7.1563 0.00000 447 7.2528 0.00000 448 7.3916 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2999 1.00000 2 -21.9325 1.00000 3 -21.3083 1.00000 4 -20.8871 1.00000 5 -10.4781 1.00000 6 -9.5622 1.00000 7 -9.5336 1.00000 8 -9.1688 1.00000 9 -8.8557 1.00000 10 -8.2459 1.00000 11 -8.2441 1.00000 12 -8.1868 1.00000 13 -7.5515 1.00000 14 -7.3559 1.00000 15 -7.3542 1.00000 16 -7.2329 1.00000 17 -7.1865 1.00000 18 -7.0596 1.00000 19 -7.0304 1.00000 20 -7.0219 1.00000 21 -7.0168 1.00000 22 -7.0091 1.00000 23 -6.8422 1.00000 24 -6.8364 1.00000 25 -6.7835 1.00000 26 -6.6818 1.00000 27 -6.6805 1.00000 28 -6.6496 1.00000 29 -6.6167 1.00000 30 -6.6125 1.00000 31 -6.5827 1.00000 32 -6.5733 1.00000 33 -6.5212 1.00000 34 -6.5161 1.00000 35 -6.4887 1.00000 36 -6.4464 1.00000 37 -6.3978 1.00000 38 -6.3950 1.00000 39 -6.3795 1.00000 40 -6.2898 1.00000 41 -6.2823 1.00000 42 -6.2755 1.00000 43 -6.2534 1.00000 44 -6.2493 1.00000 45 -6.1461 1.00000 46 -6.1444 1.00000 47 -6.1280 1.00000 48 -6.0935 1.00000 49 -6.0437 1.00000 50 -6.0389 1.00000 51 -5.9663 1.00000 52 -5.9634 1.00000 53 -5.9499 1.00000 54 -5.9426 1.00000 55 -5.9279 1.00000 56 -5.9255 1.00000 57 -5.9016 1.00000 58 -5.8994 1.00000 59 -5.8891 1.00000 60 -5.8802 1.00000 61 -5.8758 1.00000 62 -5.8673 1.00000 63 -5.8598 1.00000 64 -5.8570 1.00000 65 -5.7930 1.00000 66 -5.7901 1.00000 67 -5.7198 1.00000 68 -5.7072 1.00000 69 -5.6674 1.00000 70 -5.6508 1.00000 71 -5.6185 1.00000 72 -5.5679 1.00000 73 -5.5388 1.00000 74 -5.5270 1.00000 75 -5.5237 1.00000 76 -5.4544 1.00000 77 -5.4479 1.00000 78 -5.4407 1.00000 79 -5.3353 1.00000 80 -5.3324 1.00000 81 -5.2257 1.00000 82 -5.2189 1.00000 83 -5.1615 1.00000 84 -5.1528 1.00000 85 -5.1155 1.00000 86 -5.1049 1.00000 87 -5.0937 1.00000 88 -5.0158 1.00000 89 -5.0065 1.00000 90 -4.9911 1.00000 91 -4.9779 1.00000 92 -4.9442 1.00000 93 -4.9330 1.00000 94 -4.9173 1.00000 95 -4.9103 1.00000 96 -4.8770 1.00000 97 -4.8383 1.00000 98 -4.8111 1.00000 99 -4.7825 1.00000 100 -4.7542 1.00000 101 -4.7181 1.00000 102 -4.7068 1.00000 103 -4.6993 1.00000 104 -4.6753 1.00000 105 -4.6712 1.00000 106 -4.6444 1.00000 107 -4.6279 1.00000 108 -4.5880 1.00000 109 -4.5594 1.00000 110 -4.5413 1.00000 111 -4.5294 1.00000 112 -4.5178 1.00000 113 -4.4909 1.00000 114 -4.4741 1.00000 115 -4.4368 1.00000 116 -4.4214 1.00000 117 -4.3750 1.00000 118 -4.3260 1.00000 119 -4.2965 1.00000 120 -4.2918 1.00000 121 -4.2668 1.00000 122 -4.2461 1.00000 123 -4.2064 1.00000 124 -4.1771 1.00000 125 -4.1530 1.00000 126 -4.1040 1.00000 127 -4.0935 1.00000 128 -4.0897 1.00000 129 -4.0783 1.00000 130 -4.0542 1.00000 131 -4.0448 1.00000 132 -3.9997 1.00000 133 -3.9909 1.00000 134 -3.9825 1.00000 135 -3.9724 1.00000 136 -3.9623 1.00000 137 -3.9315 1.00000 138 -3.9189 1.00000 139 -3.9139 1.00000 140 -3.8833 1.00000 141 -3.8755 1.00000 142 -3.8624 1.00000 143 -3.8575 1.00000 144 -3.8220 1.00000 145 -3.8139 1.00000 146 -3.7992 1.00000 147 -3.7830 1.00000 148 -3.7067 1.00000 149 -3.6942 1.00000 150 -3.6886 1.00000 151 -3.6753 1.00000 152 -3.6645 1.00000 153 -3.6558 1.00000 154 -3.6454 1.00000 155 -3.6056 1.00000 156 -3.5935 1.00000 157 -3.5772 1.00000 158 -3.5597 1.00000 159 -3.5564 1.00000 160 -3.5299 1.00000 161 -3.5126 1.00000 162 -3.4900 1.00000 163 -3.4831 1.00000 164 -3.4760 1.00000 165 -3.4664 1.00000 166 -3.4608 1.00000 167 -3.4519 1.00000 168 -3.4322 1.00000 169 -3.4183 1.00000 170 -3.4119 1.00000 171 -3.3683 1.00000 172 -3.3627 1.00000 173 -3.3487 1.00000 174 -3.3294 1.00000 175 -3.3181 1.00000 176 -3.3126 1.00000 177 -3.3053 1.00000 178 -3.2933 1.00000 179 -3.2775 1.00000 180 -3.2691 1.00000 181 -3.2648 1.00000 182 -3.2224 1.00000 183 -3.2121 1.00000 184 -3.2051 1.00000 185 -3.1955 1.00000 186 -3.1741 1.00000 187 -3.1631 1.00000 188 -3.1505 1.00000 189 -3.1369 1.00000 190 -3.1331 1.00000 191 -3.1255 1.00000 192 -3.1185 1.00000 193 -3.1073 1.00000 194 -3.1022 1.00000 195 -3.0835 1.00000 196 -3.0794 1.00000 197 -3.0727 1.00000 198 -3.0588 1.00000 199 -3.0400 1.00000 200 -3.0138 1.00000 201 -2.9233 1.00000 202 -2.9189 1.00000 203 -2.8988 1.00000 204 -2.8401 1.00000 205 -2.8320 1.00000 206 -2.8153 1.00000 207 -2.8042 1.00000 208 -2.7968 1.00000 209 -2.7804 1.00000 210 -2.7123 1.00000 211 -2.6994 1.00000 212 -2.6910 1.00000 213 -2.6869 1.00000 214 -2.6709 1.00000 215 -2.5631 1.00000 216 -2.5423 1.00000 217 -2.5275 1.00000 218 -2.5250 1.00000 219 -2.5192 1.00000 220 -2.5069 1.00000 221 -2.4726 1.00000 222 -2.3737 1.00000 223 -2.3665 1.00000 224 -2.3610 1.00000 225 -2.3566 1.00000 226 -2.3506 1.00000 227 -2.3483 1.00000 228 -2.3431 1.00000 229 -2.3379 1.00000 230 -2.3279 1.00000 231 -2.3191 1.00000 232 -2.3003 1.00000 233 -2.2772 1.00000 234 -2.2568 1.00000 235 -2.2519 1.00000 236 -2.2359 1.00000 237 -2.2292 1.00000 238 -2.1585 1.00000 239 -2.1554 1.00000 240 -2.1391 1.00000 241 -2.1339 1.00000 242 -2.0961 1.00000 243 -2.0824 1.00000 244 -2.0738 1.00000 245 -2.0076 1.00000 246 -1.9721 1.00000 247 -1.9465 1.00000 248 -1.9406 1.00000 249 -1.9027 1.00000 250 -1.8919 1.00000 251 -1.8846 1.00000 252 -1.8728 1.00000 253 -1.7941 1.00000 254 -1.7860 1.00000 255 -1.7640 1.00000 256 -1.7589 1.00000 257 -1.6898 1.00000 258 -1.6829 1.00000 259 -1.6124 1.00000 260 -1.5886 1.00000 261 -1.5854 1.00000 262 -1.5631 1.00000 263 -1.5569 1.00000 264 -1.5431 1.00000 265 -1.5396 1.00000 266 -1.5016 1.00000 267 -1.4888 1.00000 268 -1.4108 1.00000 269 -1.4014 1.00000 270 -1.3827 1.00000 271 -1.3760 1.00000 272 -1.3698 1.00000 273 -1.3539 1.00000 274 -1.3224 1.00000 275 -1.3160 1.00000 276 -1.3013 1.00000 277 -1.2903 1.00000 278 -1.2835 1.00000 279 -1.2803 1.00000 280 -1.2740 1.00000 281 -1.2496 1.00000 282 -1.2457 1.00000 283 -1.2338 1.00000 284 -1.2128 1.00000 285 -1.1875 1.00000 286 -1.1787 1.00000 287 -1.1622 1.00000 288 -1.1364 1.00000 289 -1.1233 1.00000 290 -1.0844 1.00000 291 -1.0810 1.00000 292 -1.0361 1.00000 293 -1.0248 1.00000 294 -1.0185 1.00000 295 -1.0165 1.00000 296 -0.9994 1.00000 297 -0.9777 1.00000 298 -0.8658 1.00000 299 -0.8540 1.00000 300 -0.8399 1.00000 301 -0.8106 1.00000 302 -0.8019 1.00000 303 -0.7961 1.00000 304 -0.7613 1.00000 305 -0.7500 1.00000 306 -0.7358 1.00000 307 -0.6932 1.00000 308 -0.6831 1.00000 309 -0.6645 1.00000 310 -0.6264 1.00000 311 -0.6168 1.00000 312 -0.6126 1.00000 313 -0.6026 1.00000 314 -0.5654 1.00000 315 -0.5517 1.00000 316 -0.5505 1.00000 317 -0.5054 1.00000 318 -0.5007 1.00000 319 -0.4952 1.00000 320 -0.4698 1.00000 321 -0.4392 1.00000 322 -0.4326 1.00000 323 -0.4014 1.00000 324 -0.3908 1.00000 325 -0.3804 1.00000 326 -0.3739 1.00000 327 -0.3624 1.00000 328 -0.3519 1.00002 329 -0.3489 1.00002 330 -0.3203 1.00054 331 -0.3139 1.00099 332 -0.3080 1.00167 333 -0.3044 1.00226 334 -0.2961 1.00431 335 -0.2848 1.00926 336 -0.2560 1.03262 337 -0.2030 0.75326 338 -0.1792 0.36724 339 -0.1725 0.26393 340 -0.1603 0.11058 341 -0.1234 -0.03509 342 -0.1135 -0.02880 343 -0.1042 -0.02035 344 -0.1032 -0.01948 345 -0.0977 -0.01486 346 -0.0949 -0.01278 347 -0.0724 -0.00276 348 -0.0684 -0.00198 349 0.0679 -0.00000 350 0.0799 -0.00000 351 0.0870 -0.00000 352 0.1145 -0.00000 353 0.1254 -0.00000 354 0.1449 -0.00000 355 0.1576 -0.00000 356 0.1601 -0.00000 357 0.3451 -0.00000 358 0.4731 -0.00000 359 0.4916 -0.00000 360 0.4920 -0.00000 361 0.6011 -0.00000 362 0.6145 -0.00000 363 0.6707 -0.00000 364 0.6743 -0.00000 365 0.7392 -0.00000 366 1.0424 -0.00000 367 1.2991 0.00000 368 1.4279 0.00000 369 1.4326 0.00000 370 1.4815 0.00000 371 1.6035 0.00000 372 1.7072 0.00000 373 1.7405 0.00000 374 1.7966 0.00000 375 1.8016 0.00000 376 1.9032 0.00000 377 1.9703 0.00000 378 2.1166 0.00000 379 2.1259 0.00000 380 2.2995 0.00000 381 2.3078 0.00000 382 2.7630 0.00000 383 2.7878 0.00000 384 2.8022 0.00000 385 2.8297 0.00000 386 2.9701 0.00000 387 3.1122 0.00000 388 3.3430 0.00000 389 3.3477 0.00000 390 3.3598 0.00000 391 3.3958 0.00000 392 3.7922 0.00000 393 3.8298 0.00000 394 3.9176 0.00000 395 3.9605 0.00000 396 4.0717 0.00000 397 4.1093 0.00000 398 4.1301 0.00000 399 4.2707 0.00000 400 4.2866 0.00000 401 4.7367 0.00000 402 5.0074 0.00000 403 5.0712 0.00000 404 5.0775 0.00000 405 5.1714 0.00000 406 5.2294 0.00000 407 5.2843 0.00000 408 5.3457 0.00000 409 5.4042 0.00000 410 5.4394 0.00000 411 5.4848 0.00000 412 5.5108 0.00000 413 5.5769 0.00000 414 5.7126 0.00000 415 5.7754 0.00000 416 5.8027 0.00000 417 5.8472 0.00000 418 5.9002 0.00000 419 5.9430 0.00000 420 5.9660 0.00000 421 5.9927 0.00000 422 6.0084 0.00000 423 6.0208 0.00000 424 6.0285 0.00000 425 6.0431 0.00000 426 6.1018 0.00000 427 6.1466 0.00000 428 6.1926 0.00000 429 6.3009 0.00000 430 6.4414 0.00000 431 6.4761 0.00000 432 6.5515 0.00000 433 6.6399 0.00000 434 6.6679 0.00000 435 6.7130 0.00000 436 6.7452 0.00000 437 6.7962 0.00000 438 6.8163 0.00000 439 6.8305 0.00000 440 6.8605 0.00000 441 6.9171 0.00000 442 6.9390 0.00000 443 6.9777 0.00000 444 7.0022 0.00000 445 7.0945 0.00000 446 7.1639 0.00000 447 7.2008 0.00000 448 7.2985 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2999 1.00000 2 -21.9326 1.00000 3 -21.3083 1.00000 4 -20.8871 1.00000 5 -10.4782 1.00000 6 -9.5599 1.00000 7 -9.1710 1.00000 8 -9.0784 1.00000 9 -9.0680 1.00000 10 -9.0640 1.00000 11 -7.7563 1.00000 12 -7.7385 1.00000 13 -7.7319 1.00000 14 -7.3767 1.00000 15 -7.3745 1.00000 16 -7.3654 1.00000 17 -7.1693 1.00000 18 -6.9118 1.00000 19 -6.9039 1.00000 20 -6.8987 1.00000 21 -6.8939 1.00000 22 -6.8931 1.00000 23 -6.8837 1.00000 24 -6.6455 1.00000 25 -6.6335 1.00000 26 -6.6125 1.00000 27 -6.6086 1.00000 28 -6.6043 1.00000 29 -6.5979 1.00000 30 -6.5828 1.00000 31 -6.5743 1.00000 32 -6.5421 1.00000 33 -6.5408 1.00000 34 -6.5372 1.00000 35 -6.5331 1.00000 36 -6.5305 1.00000 37 -6.5232 1.00000 38 -6.4585 1.00000 39 -6.4028 1.00000 40 -6.3969 1.00000 41 -6.3901 1.00000 42 -6.3836 1.00000 43 -6.3781 1.00000 44 -6.3615 1.00000 45 -6.3346 1.00000 46 -6.3301 1.00000 47 -6.3244 1.00000 48 -6.0970 1.00000 49 -6.0931 1.00000 50 -6.0894 1.00000 51 -6.0857 1.00000 52 -6.0836 1.00000 53 -6.0788 1.00000 54 -5.9743 1.00000 55 -5.9645 1.00000 56 -5.9565 1.00000 57 -5.9255 1.00000 58 -5.9054 1.00000 59 -5.8999 1.00000 60 -5.8968 1.00000 61 -5.8953 1.00000 62 -5.8910 1.00000 63 -5.6480 1.00000 64 -5.6084 1.00000 65 -5.6073 1.00000 66 -5.6021 1.00000 67 -5.5983 1.00000 68 -5.5969 1.00000 69 -5.5945 1.00000 70 -5.5909 1.00000 71 -5.5853 1.00000 72 -5.5654 1.00000 73 -5.5531 1.00000 74 -5.5471 1.00000 75 -5.4815 1.00000 76 -5.4629 1.00000 77 -5.4591 1.00000 78 -5.4468 1.00000 79 -5.4425 1.00000 80 -5.4384 1.00000 81 -5.4334 1.00000 82 -5.3359 1.00000 83 -5.3290 1.00000 84 -5.3112 1.00000 85 -5.1272 1.00000 86 -5.1039 1.00000 87 -5.0945 1.00000 88 -5.0032 1.00000 89 -4.9864 1.00000 90 -4.9809 1.00000 91 -4.9786 1.00000 92 -4.9737 1.00000 93 -4.9694 1.00000 94 -4.9590 1.00000 95 -4.9503 1.00000 96 -4.9479 1.00000 97 -4.9406 1.00000 98 -4.9380 1.00000 99 -4.8380 1.00000 100 -4.8261 1.00000 101 -4.8251 1.00000 102 -4.7472 1.00000 103 -4.7059 1.00000 104 -4.6466 1.00000 105 -4.6411 1.00000 106 -4.6304 1.00000 107 -4.6234 1.00000 108 -4.6165 1.00000 109 -4.6106 1.00000 110 -4.5732 1.00000 111 -4.4780 1.00000 112 -4.4739 1.00000 113 -4.4532 1.00000 114 -4.3692 1.00000 115 -4.3620 1.00000 116 -4.3267 1.00000 117 -4.3067 1.00000 118 -4.2609 1.00000 119 -4.2543 1.00000 120 -4.2511 1.00000 121 -4.2486 1.00000 122 -4.2450 1.00000 123 -4.2431 1.00000 124 -4.2384 1.00000 125 -4.2345 1.00000 126 -4.2308 1.00000 127 -4.2261 1.00000 128 -4.2092 1.00000 129 -4.1517 1.00000 130 -3.9783 1.00000 131 -3.9603 1.00000 132 -3.9549 1.00000 133 -3.9324 1.00000 134 -3.9285 1.00000 135 -3.9225 1.00000 136 -3.9187 1.00000 137 -3.9033 1.00000 138 -3.8870 1.00000 139 -3.8638 1.00000 140 -3.8578 1.00000 141 -3.8138 1.00000 142 -3.7862 1.00000 143 -3.7821 1.00000 144 -3.7790 1.00000 145 -3.7720 1.00000 146 -3.7646 1.00000 147 -3.7628 1.00000 148 -3.6882 1.00000 149 -3.6815 1.00000 150 -3.6768 1.00000 151 -3.6710 1.00000 152 -3.6687 1.00000 153 -3.6666 1.00000 154 -3.6561 1.00000 155 -3.6417 1.00000 156 -3.6292 1.00000 157 -3.6136 1.00000 158 -3.6107 1.00000 159 -3.5924 1.00000 160 -3.5893 1.00000 161 -3.5795 1.00000 162 -3.5635 1.00000 163 -3.5335 1.00000 164 -3.5242 1.00000 165 -3.5016 1.00000 166 -3.4708 1.00000 167 -3.4595 1.00000 168 -3.4244 1.00000 169 -3.3963 1.00000 170 -3.3904 1.00000 171 -3.3839 1.00000 172 -3.3767 1.00000 173 -3.3741 1.00000 174 -3.3705 1.00000 175 -3.3649 1.00000 176 -3.3600 1.00000 177 -3.3468 1.00000 178 -3.3383 1.00000 179 -3.3352 1.00000 180 -3.3258 1.00000 181 -3.2948 1.00000 182 -3.2907 1.00000 183 -3.2813 1.00000 184 -3.2472 1.00000 185 -3.2407 1.00000 186 -3.2295 1.00000 187 -3.2123 1.00000 188 -3.2071 1.00000 189 -3.2062 1.00000 190 -3.1933 1.00000 191 -3.1616 1.00000 192 -3.1409 1.00000 193 -3.0868 1.00000 194 -3.0679 1.00000 195 -3.0647 1.00000 196 -3.0581 1.00000 197 -3.0486 1.00000 198 -2.9527 1.00000 199 -2.9480 1.00000 200 -2.9431 1.00000 201 -2.9387 1.00000 202 -2.9310 1.00000 203 -2.9119 1.00000 204 -2.8810 1.00000 205 -2.8702 1.00000 206 -2.8385 1.00000 207 -2.7974 1.00000 208 -2.7685 1.00000 209 -2.7602 1.00000 210 -2.6729 1.00000 211 -2.6533 1.00000 212 -2.6450 1.00000 213 -2.5452 1.00000 214 -2.4003 1.00000 215 -2.3891 1.00000 216 -2.3792 1.00000 217 -2.3258 1.00000 218 -2.3171 1.00000 219 -2.3094 1.00000 220 -2.3061 1.00000 221 -2.3029 1.00000 222 -2.2959 1.00000 223 -2.2793 1.00000 224 -2.2678 1.00000 225 -2.2619 1.00000 226 -2.2271 1.00000 227 -2.2145 1.00000 228 -2.2019 1.00000 229 -2.1902 1.00000 230 -2.1779 1.00000 231 -2.1659 1.00000 232 -2.1578 1.00000 233 -2.1527 1.00000 234 -2.1499 1.00000 235 -2.1401 1.00000 236 -2.1321 1.00000 237 -2.1197 1.00000 238 -2.1082 1.00000 239 -2.0470 1.00000 240 -2.0383 1.00000 241 -2.0306 1.00000 242 -2.0260 1.00000 243 -2.0203 1.00000 244 -2.0131 1.00000 245 -1.9971 1.00000 246 -1.9891 1.00000 247 -1.9234 1.00000 248 -1.9022 1.00000 249 -1.8934 1.00000 250 -1.8893 1.00000 251 -1.8830 1.00000 252 -1.8779 1.00000 253 -1.8630 1.00000 254 -1.8547 1.00000 255 -1.8471 1.00000 256 -1.8360 1.00000 257 -1.8282 1.00000 258 -1.8062 1.00000 259 -1.7854 1.00000 260 -1.7780 1.00000 261 -1.7742 1.00000 262 -1.5686 1.00000 263 -1.5443 1.00000 264 -1.5219 1.00000 265 -1.4477 1.00000 266 -1.4415 1.00000 267 -1.4368 1.00000 268 -1.3927 1.00000 269 -1.3839 1.00000 270 -1.3784 1.00000 271 -1.3750 1.00000 272 -1.3697 1.00000 273 -1.3523 1.00000 274 -1.2849 1.00000 275 -1.2792 1.00000 276 -1.2582 1.00000 277 -1.1821 1.00000 278 -1.1730 1.00000 279 -1.1708 1.00000 280 -1.1640 1.00000 281 -1.1608 1.00000 282 -1.1569 1.00000 283 -1.1459 1.00000 284 -1.1333 1.00000 285 -1.1161 1.00000 286 -1.0573 1.00000 287 -1.0364 1.00000 288 -1.0225 1.00000 289 -1.0124 1.00000 290 -1.0108 1.00000 291 -1.0050 1.00000 292 -1.0011 1.00000 293 -0.9968 1.00000 294 -0.9913 1.00000 295 -0.9891 1.00000 296 -0.9804 1.00000 297 -0.9674 1.00000 298 -0.9600 1.00000 299 -0.9534 1.00000 300 -0.9468 1.00000 301 -0.9078 1.00000 302 -0.8849 1.00000 303 -0.8529 1.00000 304 -0.7924 1.00000 305 -0.7209 1.00000 306 -0.7121 1.00000 307 -0.7056 1.00000 308 -0.6957 1.00000 309 -0.6909 1.00000 310 -0.6574 1.00000 311 -0.6008 1.00000 312 -0.5948 1.00000 313 -0.5868 1.00000 314 -0.5304 1.00000 315 -0.5233 1.00000 316 -0.5179 1.00000 317 -0.5138 1.00000 318 -0.5056 1.00000 319 -0.4967 1.00000 320 -0.4863 1.00000 321 -0.4819 1.00000 322 -0.4603 1.00000 323 -0.4278 1.00000 324 -0.4221 1.00000 325 -0.4189 1.00000 326 -0.4143 1.00000 327 -0.4084 1.00000 328 -0.3922 1.00000 329 -0.3788 1.00000 330 -0.3714 1.00000 331 -0.3643 1.00000 332 -0.3594 1.00001 333 -0.3556 1.00001 334 -0.3530 1.00001 335 -0.3499 1.00002 336 -0.3483 1.00003 337 -0.3430 1.00005 338 -0.3362 1.00010 339 -0.3285 1.00024 340 -0.3200 1.00056 341 -0.3143 1.00095 342 -0.2987 1.00355 343 -0.2120 0.86777 344 -0.0781 -0.00427 345 -0.0756 -0.00353 346 -0.0673 -0.00181 347 -0.0635 -0.00130 348 -0.0612 -0.00106 349 -0.0431 -0.00018 350 -0.0203 -0.00001 351 -0.0144 -0.00001 352 -0.0005 -0.00000 353 0.2586 -0.00000 354 0.2631 -0.00000 355 0.2752 -0.00000 356 0.2800 -0.00000 357 0.2818 -0.00000 358 0.2874 -0.00000 359 0.4860 -0.00000 360 0.4948 -0.00000 361 0.5008 -0.00000 362 0.5081 -0.00000 363 0.5116 -0.00000 364 0.5129 -0.00000 365 0.6019 -0.00000 366 0.6369 -0.00000 367 0.6717 -0.00000 368 0.9951 -0.00000 369 1.0208 -0.00000 370 1.0539 -0.00000 371 1.1576 0.00000 372 1.5156 0.00000 373 1.5358 0.00000 374 1.5427 0.00000 375 1.5462 0.00000 376 1.5972 0.00000 377 1.6691 0.00000 378 2.5297 0.00000 379 2.5672 0.00000 380 2.6121 0.00000 381 2.6878 0.00000 382 2.7283 0.00000 383 2.8403 0.00000 384 3.1145 0.00000 385 3.1194 0.00000 386 3.1215 0.00000 387 3.5839 0.00000 388 3.5931 0.00000 389 3.5984 0.00000 390 3.7620 0.00000 391 3.8019 0.00000 392 3.8077 0.00000 393 3.8308 0.00000 394 3.8493 0.00000 395 3.9471 0.00000 396 4.0488 0.00000 397 4.0586 0.00000 398 4.0701 0.00000 399 4.4584 0.00000 400 4.4643 0.00000 401 4.4701 0.00000 402 4.7177 0.00000 403 4.7611 0.00000 404 4.7687 0.00000 405 4.8371 0.00000 406 4.9401 0.00000 407 5.0324 0.00000 408 5.2133 0.00000 409 5.3282 0.00000 410 5.3938 0.00000 411 5.4899 0.00000 412 5.5413 0.00000 413 5.6923 0.00000 414 5.7310 0.00000 415 5.8014 0.00000 416 5.8307 0.00000 417 5.8814 0.00000 418 5.9151 0.00000 419 5.9227 0.00000 420 5.9989 0.00000 421 6.0303 0.00000 422 6.0582 0.00000 423 6.0988 0.00000 424 6.1468 0.00000 425 6.1905 0.00000 426 6.2902 0.00000 427 6.3315 0.00000 428 6.3847 0.00000 429 6.4446 0.00000 430 6.4672 0.00000 431 6.5086 0.00000 432 6.5557 0.00000 433 6.5608 0.00000 434 6.5828 0.00000 435 6.6437 0.00000 436 6.6510 0.00000 437 6.6869 0.00000 438 6.7601 0.00000 439 6.8813 0.00000 440 6.9582 0.00000 441 6.9977 0.00000 442 7.0878 0.00000 443 7.2978 0.00000 444 7.4230 0.00000 445 7.4361 0.00000 446 7.5224 0.00000 447 7.5660 0.00000 448 7.7949 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 soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -6.682 0.000 -0.001 -0.012 -0.000 -6.779 0.000 -0.001 0.000 -6.565 -0.000 0.001 -0.011 0.000 -6.665 -0.000 -0.001 -0.000 -6.557 0.000 0.001 -0.001 -0.000 -6.657 -0.012 0.001 0.000 -6.566 0.000 -0.012 0.001 0.000 -0.000 -0.011 0.001 0.000 -6.682 -0.000 -0.011 0.001 -6.779 0.000 -0.001 -0.012 -0.000 -6.860 0.000 -0.001 0.000 -6.665 -0.000 0.001 -0.011 0.000 -6.749 -0.000 -0.001 -0.000 -6.657 0.000 0.001 -0.001 -0.000 -6.742 -0.012 0.001 0.000 -6.667 0.000 -0.011 0.001 0.000 -0.000 -0.011 0.001 0.000 -6.779 -0.000 -0.011 0.001 -0.000 0.000 -0.036 0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.053 0.000 0.000 -0.000 0.000 -0.052 -0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.682 0.000 -0.001 -0.012 -0.000 -6.779 0.000 -0.001 0.000 -6.565 -0.000 0.001 -0.011 0.000 -6.665 -0.000 -0.001 -0.000 -6.557 0.000 0.001 -0.001 -0.000 -6.657 -0.012 0.001 0.000 -6.566 0.000 -0.012 0.001 0.000 -0.000 -0.011 0.001 0.000 -6.682 -0.000 -0.011 0.001 -6.779 0.000 -0.001 -0.012 -0.000 -6.860 0.000 -0.001 0.000 -6.665 -0.000 0.001 -0.011 0.000 -6.749 -0.000 -0.001 -0.000 -6.657 0.000 0.001 -0.001 -0.000 -6.742 -0.012 0.001 0.000 -6.667 0.000 -0.011 0.001 0.000 -0.000 -0.011 0.001 0.000 -6.779 -0.000 -0.011 0.001 -0.000 0.000 -0.036 0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.053 0.000 0.000 -0.000 0.000 -0.052 -0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.157 0.001 -0.004 -0.234 0.002 -2.121 -0.002 0.002 0.054 -0.002 0.003 -0.001 0.000 0.000 -0.051 -0.000 0.001 4.030 -0.008 0.008 -0.232 -0.002 -2.224 0.004 -0.005 0.058 0.000 0.000 -0.266 -0.000 0.001 0.016 -0.004 -0.008 4.348 -0.001 -0.002 0.002 0.004 -2.767 0.000 0.002 0.857 -0.140 0.001 -0.329 -0.000 -0.000 -0.234 0.008 -0.001 4.008 0.008 0.062 -0.005 0.000 -2.212 -0.006 -0.004 0.000 0.001 0.000 -0.267 -0.000 0.002 -0.232 -0.002 0.008 3.157 -0.002 0.050 0.002 -0.006 -2.124 -0.005 0.001 -0.049 -0.001 0.001 0.003 -2.121 -0.002 0.002 0.062 -0.002 2.718 0.004 -0.001 0.068 0.001 -0.002 0.000 -0.001 -0.001 0.051 0.000 -0.002 -2.224 0.004 -0.005 0.050 0.004 2.248 -0.001 0.003 0.072 -0.001 0.000 0.252 0.001 -0.001 -0.017 0.002 0.004 -2.767 0.000 0.002 -0.001 -0.001 2.962 -0.001 -0.003 -0.744 0.098 -0.001 0.382 0.001 0.000 0.054 -0.005 0.000 -2.212 -0.006 0.068 0.003 -0.001 2.243 0.005 0.004 -0.001 -0.001 -0.000 0.253 0.000 -0.002 0.058 0.002 -0.006 -2.124 0.001 0.072 -0.003 0.005 2.722 0.004 -0.001 0.048 0.001 -0.001 -0.003 0.003 0.000 0.857 -0.004 -0.005 -0.002 -0.001 -0.744 0.004 0.004 2.319 -0.470 0.001 0.189 -0.000 -0.000 -0.001 0.000 -0.140 0.000 0.001 0.000 0.000 0.098 -0.001 -0.001 -0.470 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.266 0.001 0.001 -0.049 -0.001 0.252 -0.001 -0.001 0.048 0.001 -0.000 0.280 -0.000 -0.000 -0.014 0.000 -0.000 -0.329 0.000 -0.001 -0.001 0.001 0.382 -0.000 0.001 0.189 -0.068 -0.000 0.154 0.000 0.000 -0.051 0.001 -0.000 -0.267 0.001 0.051 -0.001 0.001 0.253 -0.001 -0.000 0.000 -0.000 0.000 0.280 0.000 -0.000 0.016 -0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 0.000 0.000 0.001 -0.000 -0.000 0.008 -0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 -0.000 0.000 0.016 -0.000 -0.003 0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 -0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63212 E6 (eV) : -19.8906 E8 (eV) : -17.7415 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65222 1353.65222 1353.65222 Ewald 385874.30192385102.89857************ -282.21081 145.08576 156.82620 Hartree396071.53233395447.27246************ -145.39827 117.85534 170.05673 E(xc) -2990.14010 -2990.64316 -3010.06201 -0.53406 0.09478 -0.16448 Local ************************800059.60565 403.44582 -258.54726 -330.03491 n-local 306.61253 307.17835 241.06321 -0.48879 -0.59272 -0.32342 augment 3336.14978 3335.96427 3452.06817 0.89954 -0.43983 -0.02725 Kinetic 9846.80140 9850.97604 10181.49241 24.21183 -4.05119 3.92552 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.60941 -39.54506 -26.57707 0.00750 -0.01319 -0.03625 ------------------------------------------------------------------------------------- Total -67.85717 -67.51180 -1.65891 -0.06724 -0.60831 0.22213 in kB -35.15388 -34.97496 -0.85941 -0.03483 -0.31514 0.11508 external pressure = -23.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+01 0.847E+00 0.286E+04 0.132E+01 -.820E+00 -.286E+04 0.366E-02 -.266E-01 -.100E+01 -.211E-03 -.507E-03 -.156E-02 -.176E+00 -.176E+01 0.287E+04 0.179E+00 0.176E+01 -.286E+04 -.123E-02 -.552E-03 -.101E+01 -.277E-03 -.521E-04 -.179E-02 -.425E+00 -.531E-01 0.287E+04 0.420E+00 0.685E-01 -.287E+04 0.449E-02 -.164E-01 -.104E+01 -.135E-03 -.388E-03 -.162E-02 -.688E+00 -.189E+01 0.287E+04 0.670E+00 0.189E+01 -.287E+04 0.176E-01 -.164E-02 -.109E+01 0.187E-03 -.167E-03 -.167E-02 -.128E+01 0.579E+00 0.286E+04 0.127E+01 -.601E+00 -.286E+04 0.109E-01 0.207E-01 -.104E+01 -.282E-04 -.104E-03 -.167E-02 -.277E+01 -.146E+01 0.286E+04 0.268E+01 0.142E+01 -.286E+04 0.838E-01 0.447E-01 -.107E+01 0.177E-03 0.497E-03 -.155E-02 -.165E+01 0.312E+00 0.287E+04 0.165E+01 -.336E+00 -.287E+04 0.557E-02 0.213E-01 -.107E+01 -.739E-04 0.149E-03 -.148E-02 -.208E+00 -.120E+01 0.286E+04 0.194E+00 0.121E+01 -.286E+04 0.136E-01 -.918E-02 -.104E+01 -.146E-04 0.358E-03 -.187E-02 -.387E-01 0.320E+00 0.287E+04 0.193E-01 -.284E+00 -.287E+04 0.213E-01 -.341E-01 -.107E+01 0.203E-03 -.125E-03 -.151E-02 0.682E+00 0.226E+01 0.286E+04 -.678E+00 -.219E+01 -.286E+04 -.332E-02 -.623E-01 -.104E+01 0.836E-04 -.520E-03 -.159E-02 0.625E+00 -.470E-01 0.287E+04 -.616E+00 0.524E-01 -.286E+04 -.835E-02 -.647E-02 -.106E+01 -.114E-03 -.311E-04 -.160E-02 0.934E+00 0.107E+01 0.287E+04 -.961E+00 -.103E+01 -.287E+04 0.297E-01 -.406E-01 -.108E+01 0.262E-03 -.439E-03 -.165E-02 0.773E+00 -.392E+00 0.286E+04 -.734E+00 0.342E+00 -.286E+04 -.353E-01 0.495E-01 -.106E+01 -.159E-04 0.629E-03 -.154E-02 0.123E+01 0.696E+00 0.287E+04 -.122E+01 -.722E+00 -.287E+04 -.328E-02 0.254E-01 -.104E+01 0.142E-04 0.205E-03 -.173E-02 0.206E+01 -.361E+00 0.286E+04 -.201E+01 0.333E+00 -.286E+04 -.462E-01 0.253E-01 -.104E+01 -.149E-03 0.551E-03 -.190E-02 0.162E+01 0.121E+01 0.286E+04 -.163E+01 -.120E+01 -.286E+04 0.941E-02 -.460E-02 -.977E+00 0.851E-04 -.523E-04 -.192E-02 0.490E+00 -.129E+01 0.106E+04 -.491E+00 0.127E+01 -.106E+04 0.157E-02 0.167E-01 -.352E+00 0.106E-03 -.289E-03 -.597E-02 -.192E+01 0.657E-01 0.106E+04 0.195E+01 -.579E-01 -.106E+04 -.236E-01 -.337E-02 -.361E+00 -.166E-03 -.190E-03 -.628E-02 -.237E+01 -.235E+01 0.105E+04 0.239E+01 0.236E+01 -.105E+04 -.109E-01 -.291E-02 -.382E+00 -.112E-03 -.491E-03 -.628E-02 0.420E+01 0.243E+00 0.105E+04 -.419E+01 -.256E+00 -.105E+04 -.186E-02 0.112E-01 -.359E+00 -.168E-03 0.935E-04 -.635E-02 -.208E-01 0.182E+01 0.105E+04 0.758E-02 -.181E+01 -.105E+04 0.100E-01 -.736E-02 -.344E+00 0.146E-03 -.714E-04 -.629E-02 0.407E+01 0.430E+01 0.104E+04 -.402E+01 -.426E+01 -.104E+04 -.508E-01 -.293E-01 -.439E+00 -.785E-04 0.271E-03 -.666E-02 0.357E+00 -.105E+01 0.106E+04 -.329E+00 0.110E+01 -.106E+04 -.246E-01 -.379E-01 -.332E+00 -.234E-03 -.831E-04 -.645E-02 0.553E+00 0.126E+01 0.104E+04 -.427E+00 -.120E+01 -.104E+04 -.116E+00 -.527E-01 -.462E+00 -.315E-03 0.288E-03 -.643E-02 -.383E+01 -.498E+00 0.107E+04 0.383E+01 0.506E+00 -.107E+04 0.489E-02 -.287E-03 -.326E+00 0.171E-03 -.553E-04 -.643E-02 -.704E+00 -.498E+01 0.107E+04 0.706E+00 0.494E+01 -.107E+04 0.264E-02 0.474E-01 -.390E+00 0.999E-05 -.275E-03 -.631E-02 0.179E+01 -.689E+00 0.106E+04 -.182E+01 0.671E+00 -.106E+04 0.169E-01 0.189E-01 -.286E+00 0.161E-03 0.170E-03 -.645E-02 0.239E+01 -.321E+01 0.106E+04 -.241E+01 0.316E+01 -.106E+04 0.288E-01 0.475E-01 -.332E+00 -.283E-05 -.126E-03 -.592E-02 -.339E+01 0.257E+01 0.106E+04 0.336E+01 -.256E+01 -.106E+04 0.324E-01 -.138E-01 -.431E+00 0.706E-04 0.327E-03 -.612E-02 -.764E-01 0.120E+01 0.106E+04 0.551E-01 -.119E+01 -.106E+04 0.261E-01 -.675E-02 -.370E+00 0.196E-03 0.331E-04 -.579E-02 -.765E+00 0.474E+01 0.106E+04 0.692E+00 -.475E+01 -.106E+04 0.682E-01 0.664E-02 -.336E+00 0.320E-03 0.312E-03 -.637E-02 -.321E+00 -.194E+01 0.106E+04 0.331E+00 0.196E+01 -.106E+04 -.850E-02 -.198E-01 -.332E+00 -.107E-03 0.886E-04 -.600E-02 0.636E+01 0.152E+02 -.758E+03 -.648E+01 -.151E+02 0.758E+03 0.114E+00 -.776E-01 0.774E-01 0.180E-03 0.351E-03 -.694E-02 0.124E+02 -.102E+02 -.761E+03 -.124E+02 0.102E+02 0.761E+03 0.103E-01 0.719E-01 0.244E+00 -.976E-04 0.271E-03 -.686E-02 0.153E+02 0.991E+01 -.803E+03 -.150E+02 -.975E+01 0.803E+03 -.290E+00 -.152E+00 -.635E-01 -.217E-03 0.443E-03 -.701E-02 0.538E+01 -.531E+01 -.778E+03 -.538E+01 0.530E+01 0.778E+03 0.241E-02 0.165E-01 0.388E+00 0.171E-04 0.525E-04 -.694E-02 -.112E+01 0.150E+02 -.774E+03 0.116E+01 -.150E+02 0.774E+03 -.309E-01 -.907E-02 0.418E+00 0.520E-03 -.160E-04 -.695E-02 -.148E+01 -.201E+01 -.784E+03 0.150E+01 0.202E+01 0.784E+03 -.231E-01 -.837E-03 0.430E+00 0.319E-03 -.450E-03 -.702E-02 0.377E+01 0.104E+02 -.783E+03 -.379E+01 -.104E+02 0.783E+03 0.177E-01 0.360E-01 0.385E+00 0.457E-04 0.502E-04 -.709E-02 0.587E+01 -.609E+01 -.772E+03 -.583E+01 0.611E+01 0.772E+03 -.397E-01 -.141E-01 0.489E+00 0.196E-03 -.142E-03 -.691E-02 -.123E+02 -.838E+01 -.766E+03 0.123E+02 0.835E+01 0.766E+03 0.581E-03 0.382E-01 0.378E+00 0.663E-04 -.271E-03 -.713E-02 -.139E+02 0.113E+02 -.743E+03 0.139E+02 -.114E+02 0.742E+03 -.246E-02 0.950E-01 0.422E+00 0.288E-03 0.497E-04 -.714E-02 -.577E+01 -.134E+02 -.729E+03 0.579E+01 0.135E+02 0.729E+03 -.153E-01 -.337E-01 0.329E+00 0.169E-04 -.953E-05 -.713E-02 -.504E+01 0.456E+01 -.775E+03 0.508E+01 -.463E+01 0.775E+03 -.504E-01 0.788E-01 0.482E+00 -.244E-03 0.137E-03 -.720E-02 -.612E+01 -.105E+02 -.772E+03 0.610E+01 0.105E+02 0.771E+03 0.170E-01 -.234E-01 0.454E+00 -.200E-03 -.417E-03 -.717E-02 0.950E+00 0.101E+01 -.784E+03 -.970E+00 -.967E+00 0.784E+03 0.148E-01 -.393E-01 0.422E+00 -.468E-03 0.694E-04 -.715E-02 0.164E+01 -.151E+02 -.756E+03 -.170E+01 0.152E+02 0.755E+03 0.594E-01 -.636E-01 0.547E+00 -.316E-03 -.137E-03 -.702E-02 -.341E+01 0.512E+01 -.781E+03 0.342E+01 -.512E+01 0.781E+03 -.140E-01 0.444E-02 0.368E+00 -.101E-03 0.273E-04 -.700E-02 -.213E+02 0.294E+02 -.238E+04 0.214E+02 -.296E+02 0.238E+04 -.939E-01 0.284E+00 0.233E+01 0.127E-04 0.244E-04 -.364E-02 0.129E+02 0.742E+02 -.258E+04 -.129E+02 -.746E+02 0.258E+04 -.520E-01 0.364E+00 0.993E+00 0.313E-03 0.266E-03 -.330E-02 0.636E+02 0.410E+02 -.248E+04 -.641E+02 -.414E+02 0.247E+04 0.530E+00 0.397E+00 0.236E+01 -.122E-04 0.400E-03 -.312E-02 -.278E+02 0.608E+02 -.259E+04 0.279E+02 -.609E+02 0.259E+04 -.361E-01 0.107E+00 0.609E+00 0.172E-03 -.469E-04 -.359E-02 0.119E+02 -.851E+02 -.250E+04 -.118E+02 0.856E+02 0.250E+04 -.108E+00 -.523E+00 0.851E+00 -.311E-03 -.187E-04 -.364E-02 0.532E+01 -.214E+02 -.262E+04 -.534E+01 0.215E+02 0.262E+04 0.210E-01 -.229E-01 0.878E+00 -.193E-03 -.144E-03 -.364E-02 0.450E+02 -.468E+02 -.258E+04 -.451E+02 0.471E+02 0.258E+04 0.156E+00 -.266E+00 0.740E+00 0.519E-04 0.380E-04 -.360E-02 0.311E+01 0.948E+01 -.263E+04 -.311E+01 -.951E+01 0.263E+04 0.511E-02 0.429E-01 0.941E+00 0.451E-03 -.249E-03 -.352E-02 0.261E+02 0.362E+02 -.263E+04 -.262E+02 -.365E+02 0.263E+04 0.946E-01 0.247E+00 0.107E+01 -.143E-03 0.295E-03 -.323E-02 0.275E+02 0.970E+01 -.261E+04 -.277E+02 -.971E+01 0.261E+04 0.263E+00 0.180E-01 0.105E+01 -.781E-04 0.348E-03 -.346E-02 -.114E+02 0.197E+02 -.263E+04 0.114E+02 -.197E+02 0.263E+04 -.542E-02 0.170E-01 0.918E+00 -.342E-03 0.734E-04 -.359E-02 -.608E+02 0.129E+02 -.256E+04 0.611E+02 -.129E+02 0.256E+04 -.234E+00 0.177E-01 0.660E+00 0.878E-04 0.937E-06 -.369E-02 -.665E+01 -.346E+01 -.263E+04 0.667E+01 0.346E+01 0.263E+04 -.217E-01 0.247E-02 0.944E+00 0.114E-03 -.300E-03 -.336E-02 -.431E+02 -.666E+02 -.255E+04 0.432E+02 0.667E+02 0.255E+04 -.135E+00 -.565E-01 0.334E+00 0.720E-05 -.239E-03 -.363E-02 -.157E+01 -.348E+02 -.262E+04 0.162E+01 0.348E+02 0.262E+04 -.576E-01 -.218E-01 0.918E+00 -.373E-03 -.194E-03 -.349E-02 -.155E+02 -.251E+02 -.262E+04 0.155E+02 0.251E+02 0.262E+04 0.161E-01 0.500E-02 0.944E+00 0.258E-03 -.268E-03 -.352E-02 -.598E+02 0.771E+02 -.284E+03 0.649E+02 -.833E+02 0.283E+03 -.508E+01 0.620E+01 0.132E+01 0.104E-04 -.244E-04 0.353E-04 -.489E+02 -.759E+02 -.276E+03 0.526E+02 0.824E+02 0.273E+03 -.381E+01 -.652E+01 0.220E+01 0.267E-05 0.193E-04 0.358E-04 -.453E+02 0.855E+01 -.310E+03 0.530E+02 -.930E+01 0.311E+03 -.773E+01 0.713E+00 -.720E+00 -.206E-04 -.157E-06 0.642E-04 0.346E+02 -.882E+02 -.313E+03 -.365E+02 0.959E+02 0.314E+03 0.185E+01 -.788E+01 -.174E+00 -.296E-04 0.187E-04 0.786E-04 0.543E+00 0.344E+02 -.175E+04 -.380E+02 -.359E+02 0.177E+04 0.376E+02 0.155E+01 -.158E+02 -.116E-03 0.238E-05 0.168E-03 0.147E+03 0.435E+02 -.187E+04 -.175E+03 -.772E+02 0.188E+04 0.279E+02 0.337E+02 -.407E+01 -.186E-03 0.479E-05 0.547E-03 -.308E+03 0.340E+02 -.145E+04 0.356E+03 -.350E+02 0.144E+04 -.487E+02 0.110E+01 0.850E+01 0.630E-03 0.360E-04 0.116E-02 0.150E+03 -.245E+03 -.146E+04 -.176E+03 0.287E+03 0.146E+04 0.260E+02 -.422E+02 -.240E+01 -.338E-03 0.597E-03 0.133E-02 0.874E+02 0.206E+03 -.151E+04 -.911E+02 -.212E+03 0.151E+04 0.379E+01 0.694E+01 -.207E+01 -.351E-04 -.399E-04 0.133E-02 ----------------------------------------------------------------------------------------------- -.320E+02 0.590E+01 0.137E+02 -.270E-12 -.398E-12 0.207E-10 0.320E+02 -.590E+01 -.134E+02 -.720E-04 0.618E-03 -.291E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04844 6.38607 29.04979 0.001336 -0.000569 -0.019240 9.66384 8.78435 29.04667 0.000983 -0.001860 -0.014269 8.27929 6.38661 29.04818 -0.000777 -0.001341 -0.029550 6.89188 8.78724 29.04217 -0.000020 -0.001409 -0.025009 12.43586 3.98429 0.00677 0.000603 -0.001539 -0.015185 11.04994 1.58588 29.04918 -0.001846 -0.001934 -0.022982 9.66482 3.98378 29.04589 0.000090 -0.002490 -0.024811 2.73554 1.58627 0.00910 -0.000757 -0.001339 -0.016352 15.20538 8.78750 29.04217 0.001949 0.001760 -0.021146 13.81928 6.38517 29.05175 0.000559 0.002396 -0.018235 12.43489 8.78506 29.04546 0.000863 -0.001102 -0.020902 5.50502 6.38627 29.04676 0.002854 -0.000485 -0.023858 8.27884 1.58256 29.04774 0.003288 -0.000562 -0.024441 6.89168 3.98312 29.04649 0.002458 -0.000074 -0.018163 5.50498 1.58293 0.00474 0.003376 -0.002593 -0.018157 4.11827 3.98328 0.00669 0.002111 -0.000513 -0.023091 12.43583 7.18209 2.29020 0.000771 -0.000362 0.023586 11.05287 4.78368 2.29149 0.003176 0.004297 0.015068 9.66594 7.18323 2.29300 0.001156 0.003714 0.016017 13.82623 4.78147 2.30695 0.008062 -0.001819 0.034067 11.04956 9.58307 2.29157 -0.002911 0.002358 0.022515 4.12378 2.38781 2.31409 -0.003811 0.008381 0.024742 8.28238 9.58637 2.28853 0.003190 0.003541 0.019623 12.44917 2.38927 2.30690 0.008988 0.007151 0.027232 8.27997 4.78205 2.28129 0.004626 0.007671 0.010360 6.89396 7.18607 2.28076 0.004952 0.003221 0.014321 5.50631 4.78261 2.29037 -0.008524 0.000749 0.026093 15.20706 7.18174 2.28304 0.002955 -0.004601 0.022453 9.66833 2.38381 2.28969 0.004109 -0.000898 0.015261 13.82173 9.58646 2.28841 0.004933 0.004795 0.013291 6.88797 2.38470 2.29044 -0.004080 0.004568 0.017546 16.59667 9.59079 2.28243 0.001546 0.003459 0.015366 5.49809 3.18648 4.56560 -0.008491 -0.000026 -0.021581 4.12302 5.58254 4.55942 0.000484 0.007038 -0.008438 2.75268 3.19061 4.60182 0.004264 0.008497 0.001509 12.43489 5.58029 4.55598 0.000866 0.004602 0.000577 6.89396 0.78376 4.55029 0.004444 0.007585 -0.006980 11.05386 7.98180 4.55029 0.002986 0.008997 -0.005971 4.12023 0.77784 4.55943 0.000054 0.007441 -0.000856 13.82639 7.98787 4.53967 0.001706 0.004472 -0.001668 9.66788 5.57615 4.54826 0.002177 0.009345 -0.014144 8.28363 3.17452 4.53316 -0.002817 0.012440 -0.001909 6.90003 5.59010 4.52833 -0.003034 0.001157 0.001579 11.06038 3.17691 4.54972 -0.005874 0.009450 -0.002232 8.27857 7.98785 4.54243 0.002117 0.004586 -0.007248 1.35457 0.78836 4.55186 -0.004781 0.002583 -0.006124 5.50654 7.99611 4.52695 -0.001037 -0.001408 -0.000910 9.66949 0.78470 4.55067 -0.001060 0.005404 -0.007756 6.89464 3.98001 6.78035 0.002968 0.003918 -0.031087 5.50628 1.56189 6.85181 0.000687 0.014328 -0.008647 4.09429 3.99133 6.91703 0.013420 -0.002441 -0.004128 8.28174 1.57328 6.85642 -0.003767 0.021684 -0.008583 5.51786 6.41235 6.80825 -0.001023 -0.001032 0.010279 15.20966 8.78739 6.84767 -0.003319 0.008168 -0.013184 13.80766 6.40331 6.83828 -0.001491 0.003710 -0.001421 12.43656 8.78118 6.85159 0.001483 0.011060 -0.010003 2.72974 1.56489 6.86953 -0.006821 0.002945 -0.011203 12.41566 3.98242 6.86629 -0.004769 0.006623 -0.013284 11.05096 1.57772 6.85756 -0.011173 0.010526 -0.013027 9.67427 3.97831 6.84406 -0.026737 0.016207 0.004151 9.66628 8.77732 6.85509 -0.003988 0.004768 -0.015465 8.29244 6.39002 6.84344 -0.019548 -0.013289 0.011491 6.89718 8.78393 6.84490 -0.005421 0.000632 -0.013791 11.04850 6.38214 6.85641 -0.007356 0.010493 -0.015600 7.72620 3.50478 9.24196 -0.025305 -0.046041 -0.059769 7.59528 5.05025 9.12689 -0.053942 -0.052436 0.025948 5.30117 4.35704 9.32501 -0.026187 -0.041926 0.023428 4.11719 5.37974 9.25484 -0.025865 -0.143168 -0.014631 7.09756 4.24185 9.40693 0.077125 0.007949 0.041478 4.31469 4.41696 9.23573 -0.011888 -0.035691 -0.089615 8.73549 4.30482 11.75276 -0.145715 0.064573 0.220290 6.58370 5.55197 12.06379 0.157544 -0.121656 0.051049 7.30414 4.29194 12.00743 0.092873 0.145364 0.035321 ----------------------------------------------------------------------------------- total drift: -0.000044 0.000490 -0.006610 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4924358939 eV energy without entropy= -455.4936306667 energy(sigma->0) = -455.49283415 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.214 7.202 7.792 2 0.375 0.214 7.202 7.791 3 0.375 0.215 7.202 7.792 4 0.375 0.213 7.204 7.792 5 0.376 0.215 7.201 7.792 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.202 7.791 8 0.376 0.215 7.201 7.792 9 0.374 0.213 7.205 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.214 7.204 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.214 7.202 7.792 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.835 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.837 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.200 7.837 29 0.366 0.274 7.195 7.835 30 0.365 0.272 7.196 7.834 31 0.365 0.273 7.200 7.838 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.195 7.835 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.271 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.275 7.198 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.199 7.837 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.839 48 0.365 0.273 7.199 7.837 49 0.370 0.226 7.212 7.807 50 0.374 0.212 7.211 7.796 51 0.352 0.226 7.182 7.761 52 0.376 0.215 7.207 7.797 53 0.377 0.217 7.215 7.809 54 0.376 0.216 7.201 7.793 55 0.377 0.216 7.209 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.205 7.800 61 0.377 0.216 7.199 7.792 62 0.379 0.218 7.208 7.805 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.155 0.627 0.350 2.132 66 1.145 0.624 0.344 2.113 67 1.147 0.671 0.341 2.160 68 1.164 0.620 0.346 2.130 69 0.147 0.641 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.623 0.000 0.778 72 0.155 0.623 0.000 0.778 73 0.522 0.695 0.110 1.326 -------------------------------------------------- tot 29.42 21.39 462.32 513.12 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 0.000 0.000 2 -0.000 0.000 0.000 0.000 3 -0.000 0.000 0.000 0.000 4 -0.000 0.000 0.000 0.000 5 -0.000 0.000 0.000 0.000 6 -0.000 0.000 0.000 0.000 7 -0.000 0.000 0.000 0.000 8 -0.000 0.000 0.000 0.000 9 -0.000 0.000 0.000 0.000 10 -0.000 -0.000 0.000 0.000 11 -0.000 -0.000 0.000 0.000 12 -0.000 0.000 0.000 0.000 13 -0.000 0.000 0.000 0.000 14 -0.000 0.000 0.000 0.000 15 -0.000 0.000 0.000 0.000 16 -0.000 0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 -0.000 -0.000 0.000 0.000 20 0.000 0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 -0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 -0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 0.000 0.000 -0.000 68 -0.000 0.000 0.000 0.000 69 0.000 0.000 -0.000 0.000 70 0.000 0.000 -0.000 0.000 71 -0.000 0.000 0.000 0.000 72 -0.000 0.000 0.000 0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6375.086 User time (sec): 5125.486 System time (sec): 1249.600 Elapsed time (sec): 6379.657 Maximum memory used (kb): 221952. Average memory used (kb): N/A Minor page faults: 197243 Major page faults: 0 Voluntary context switches: 3130