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 2024.09.19 11:29:50 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 8 2.77 3 2.77 9 2.77 32 2.80 23 2.80 26 2.81 5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80 20 2.81 6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80 29 2.80 8 0.164 0.165 0.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.414 0.415 1.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80 22 2.81 16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77 20 2.77 5 2.80 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 25 2.77 17 2.77 21 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.81 20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.81 10 2.81 21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77 26 2.77 8 2.80 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 35 2.79 8 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77 27 2.77 14 2.80 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.77 12 2.80 3 2.80 4 2.81 27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.80 10 2.80 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78 43 2.78 42 2.78 50 2.80 51 2.83 34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.78 36 2.78 53 2.78 55 2.79 51 2.83 35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 57 2.78 20 2.78 46 2.79 44 2.79 24 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.80 37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.80 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.80 64 2.80 39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.81 42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 37 2.77 48 2.77 25 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.582 0.157- 25 2.76 27 2.76 26 2.76 49 2.76 41 2.77 45 2.77 34 2.78 53 2.78 42 2.78 33 2.78 47 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.80 45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.79 62 2.82 46 0.081 0.081 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77 35 2.79 57 2.79 59 2.80 63 2.80 47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.77 40 2.77 46 2.77 45 2.77 53 2.77 34 2.77 43 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 42 2.77 47 2.77 30 2.77 32 2.77 40 2.77 44 2.77 37 2.77 29 2.77 46 2.77 59 2.79 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.72 42 2.75 33 2.75 65 2.76 60 2.76 43 2.76 52 2.77 62 2.78 50 2.79 51 2.79 53 2.80 50 0.416 0.162 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80 51 2.80 51 0.164 0.416 0.237- 55 2.78 67 2.78 58 2.79 53 2.79 49 2.79 35 2.80 57 2.80 50 2.80 34 2.83 33 2.83 52 0.666 0.163 0.236- 54 2.76 49 2.77 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.80 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.79 40 2.80 37 2.80 57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 46 2.79 58 2.79 39 2.79 51 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.79 55 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.79 38 2.80 39 2.80 62 0.416 0.664 0.236- 66 2.76 64 2.76 61 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.81 45 2.82 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80 46 2.80 64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80 38 2.80 65 0.501 0.369 0.325- 69 0.98 66 1.55 67 2.39 49 2.76 66 0.419 0.529 0.316- 69 1.01 65 1.55 67 2.33 49 2.72 62 2.76 67 0.256 0.455 0.322- 70 1.00 68 1.58 66 2.33 65 2.39 51 2.78 68 0.094 0.562 0.321- 70 0.98 67 1.58 69 0.405 0.448 0.324- 65 0.98 66 1.01 70 0.163 0.463 0.317- 68 0.98 67 1.00 71 0.557 0.451 0.399- 72 0.304 0.576 0.411- 73 0.435 0.442 0.410- 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664209450 0.665283250 0.999924450 0.414428790 0.915035540 0.999863220 0.414394240 0.665277350 0.999963940 0.164333930 0.915236090 0.999778330 0.914422440 0.415054070 0.000023070 0.914309140 0.165186380 0.999841820 0.664426340 0.415099240 0.999814170 0.164258340 0.165281330 0.000003370 0.914260000 0.915326990 0.999876950 0.914225000 0.665272090 0.999977250 0.664346480 0.915175510 0.999837140 0.164359460 0.665263800 0.000006950 0.664530190 0.165069330 0.999855300 0.414438140 0.415138730 0.999997870 0.414424380 0.165073470 0.999998170 0.164321110 0.415143680 0.999924130 0.747852180 0.748139900 0.078995110 0.747945690 0.498356560 0.078943430 0.497825980 0.748312390 0.079172030 0.998323580 0.498044170 0.079348360 0.497638830 0.998350500 0.078979630 0.247532010 0.248891670 0.079384630 0.247884530 0.998542230 0.078875030 0.998489930 0.248954900 0.079360550 0.497713050 0.498434030 0.078968610 0.247894140 0.748328150 0.079024890 0.247630820 0.498170540 0.079186480 0.998034160 0.747814330 0.078967720 0.747976580 0.248350810 0.079005510 0.747730480 0.998494880 0.078984770 0.497076890 0.248660350 0.079041670 0.997856500 0.998545180 0.078909340 0.330642050 0.331469360 0.157045920 0.081525290 0.581317220 0.156891280 0.082626910 0.332046920 0.157942020 0.831256750 0.581065550 0.156668180 0.581614750 0.081442900 0.156594730 0.581602030 0.831277590 0.156607080 0.331558000 0.080853800 0.156682880 0.831477530 0.831605960 0.156404710 0.581564940 0.580823770 0.156769890 0.581992910 0.330652920 0.156336640 0.331713830 0.581529110 0.156518720 0.831880420 0.330958510 0.156541220 0.331212060 0.831282050 0.156633010 0.081264200 0.081495810 0.156526530 0.080867640 0.831907590 0.156292250 0.831484450 0.081343490 0.156743760 0.416989650 0.413308830 0.233757790 0.416402930 0.162137420 0.235479460 0.164062030 0.415507380 0.237431190 0.665855140 0.163372830 0.235979840 0.165068090 0.666917390 0.234672570 0.914972540 0.914279100 0.235672350 0.913038760 0.665652470 0.235057590 0.665243630 0.913850720 0.235574330 0.165528410 0.162250130 0.235624360 0.913674030 0.413969520 0.235632590 0.915130120 0.163763780 0.235665890 0.665832980 0.413877040 0.235793530 0.415458160 0.913219400 0.235605450 0.415795280 0.664159480 0.236272200 0.165406950 0.913801890 0.235560220 0.664722190 0.663882280 0.235687200 0.500727990 0.369143660 0.324521620 0.418519020 0.528533170 0.316072910 0.255529000 0.455426140 0.322238570 0.094139160 0.561697770 0.320676650 0.405321870 0.447801800 0.324465930 0.162634990 0.463049210 0.316758100 0.557094520 0.450922550 0.399360570 0.304363710 0.575525140 0.410823840 0.435276480 0.441890270 0.410363900 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 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 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) 0.66420945 0.66528325 0.99992445 0.41442879 0.91503554 0.99986322 0.41439424 0.66527735 0.99996394 0.16433393 0.91523609 0.99977833 0.91442244 0.41505407 0.00002307 0.91430914 0.16518638 0.99984182 0.66442634 0.41509924 0.99981417 0.16425834 0.16528133 0.00000337 0.91426000 0.91532699 0.99987695 0.91422500 0.66527209 0.99997725 0.66434648 0.91517551 0.99983714 0.16435946 0.66526380 0.00000695 0.66453019 0.16506933 0.99985530 0.41443814 0.41513873 0.99999787 0.41442438 0.16507347 0.99999817 0.16432111 0.41514368 0.99992413 0.74785218 0.74813990 0.07899511 0.74794569 0.49835656 0.07894343 0.49782598 0.74831239 0.07917203 0.99832358 0.49804417 0.07934836 0.49763883 0.99835050 0.07897963 0.24753201 0.24889167 0.07938463 0.24788453 0.99854223 0.07887503 0.99848993 0.24895490 0.07936055 0.49771305 0.49843403 0.07896861 0.24789414 0.74832815 0.07902489 0.24763082 0.49817054 0.07918648 0.99803416 0.74781433 0.07896772 0.74797658 0.24835081 0.07900551 0.74773048 0.99849488 0.07898477 0.49707689 0.24866035 0.07904167 0.99785650 0.99854518 0.07890934 0.33064205 0.33146936 0.15704592 0.08152529 0.58131722 0.15689128 0.08262691 0.33204692 0.15794202 0.83125675 0.58106555 0.15666818 0.58161475 0.08144290 0.15659473 0.58160203 0.83127759 0.15660708 0.33155800 0.08085380 0.15668288 0.83147753 0.83160596 0.15640471 0.58156494 0.58082377 0.15676989 0.58199291 0.33065292 0.15633664 0.33171383 0.58152911 0.15651872 0.83188042 0.33095851 0.15654122 0.33121206 0.83128205 0.15663301 0.08126420 0.08149581 0.15652653 0.08086764 0.83190759 0.15629225 0.83148445 0.08134349 0.15674376 0.41698965 0.41330883 0.23375779 0.41640293 0.16213742 0.23547946 0.16406203 0.41550738 0.23743119 0.66585514 0.16337283 0.23597984 0.16506809 0.66691739 0.23467257 0.91497254 0.91427910 0.23567235 0.91303876 0.66565247 0.23505759 0.66524363 0.91385072 0.23557433 0.16552841 0.16225013 0.23562436 0.91367403 0.41396952 0.23563259 0.91513012 0.16376378 0.23566589 0.66583298 0.41387704 0.23579353 0.41545816 0.91321940 0.23560545 0.41579528 0.66415948 0.23627220 0.16540695 0.91380189 0.23556022 0.66472219 0.66388228 0.23568720 0.50072799 0.36914366 0.32452162 0.41851902 0.52853317 0.31607291 0.25552900 0.45542614 0.32223857 0.09413916 0.56169777 0.32067665 0.40532187 0.44780180 0.32446593 0.16263499 0.46304921 0.31675810 0.55709452 0.45092255 0.39936057 0.30436371 0.57552514 0.41082384 0.43527648 0.44189027 0.41036390 position of ions in cartesian coordinates (Angst): 11.05198774 6.38774161 29.05021582 9.66718389 8.78574741 29.04843694 8.28227888 6.38768496 29.05136310 6.89551902 8.78767300 29.04597068 12.43894118 3.98515693 0.00067024 11.05255606 1.58604311 29.04781522 9.66750991 3.98559063 29.04701192 2.73734447 1.58695477 0.00009791 15.21037799 8.78854578 29.04883583 13.82382319 6.38763445 29.05174979 12.43877216 8.78709134 29.04767925 5.51009325 6.38755486 0.00020191 8.28263305 1.58491925 29.04820685 6.89613473 3.98596979 29.05234885 5.50975799 1.58495900 29.05235756 4.12313976 3.98601732 29.05020652 12.43863797 7.18329278 2.29499838 11.05501332 4.78498885 2.29349695 9.66757877 7.18494895 2.30013833 13.82919614 4.78198943 2.30526115 11.05157754 9.58569907 2.29454865 4.12408101 2.38974253 2.30631488 8.28363953 9.58753997 2.29150977 12.45022661 2.39034963 2.30561529 8.28113861 4.78573268 2.29422849 6.89669691 7.18510027 2.29586356 5.50704138 4.78320277 2.30055814 15.21057569 7.18016681 2.29420264 9.66946150 2.38454944 2.29530053 13.82511893 9.58708533 2.29469798 6.88947774 2.38752150 2.29635106 16.59851985 9.58756829 2.29250656 5.50327895 3.18261526 4.56256257 4.12636548 5.58153868 4.55806991 2.75676166 3.18816072 4.58859644 12.43716781 5.57912226 4.55158831 6.89977898 0.78197700 4.54945441 11.05630884 7.98154237 4.54981321 4.12415924 0.77632074 4.55201538 13.82847374 7.98469523 4.54393388 9.66751948 5.57680080 4.55454323 8.28545481 3.17477618 4.54195628 6.90135531 5.58357315 4.54724614 11.05762658 3.17771031 4.54789982 8.28028510 7.98158519 4.55056654 1.35273595 0.78248502 4.54747304 5.50820929 7.98759134 4.54066664 9.66950819 0.78102251 4.55378409 6.91427911 3.96839994 6.79122733 5.51541813 1.55676840 6.84124599 4.12228352 3.98950940 6.89794845 8.28791818 1.56863024 6.85578324 5.52711635 6.40343186 6.81780389 15.21246893 8.77848442 6.84684991 13.81278008 6.39128669 6.82898965 12.44137486 8.77437132 6.84400219 2.73462230 1.55785059 6.84545568 12.42463149 3.97474358 6.84569479 11.05377208 1.57238396 6.84666223 9.67632998 3.97385563 6.85037048 9.66852873 8.76830968 6.84490630 8.29161521 6.37695169 6.86427700 6.89946507 8.77390247 6.84359226 11.04990623 6.37429014 6.84728134 7.59785028 3.54434644 9.42813540 7.56997541 5.07473068 9.18268000 5.35765628 4.37279084 9.36180729 4.15745475 5.39316181 9.31642975 6.97612965 4.29958546 9.42651747 4.37000782 4.44598403 9.20258642 8.67611751 4.32954946 11.60238731 6.56484457 5.52592581 11.93542294 7.27546313 4.24282569 11.92206057 -------------------------------------------------------------------------------------------------------- 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 4705 (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) : 0.4220125E+04 (-0.2538236E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.559958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010479 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174631 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401431.90330058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59782799 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00300873 eigenvalues EBANDS = 2464.50117739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.12503466 eV energy without entropy = 4220.12804338 energy(sigma->0) = 4220.12603757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4324578E+04 (-0.3929217E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.559958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010479 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174631 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401431.90330058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59782799 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00293999 eigenvalues EBANDS = -1860.07728191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.45335590 eV energy without entropy = -104.45041591 energy(sigma->0) = -104.45237591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3227940E+03 (-0.3015362E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.559958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010479 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174631 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401431.90330058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59782799 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01217136 eigenvalues EBANDS = -2182.88636204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.24732468 eV energy without entropy = -427.25949605 energy(sigma->0) = -427.25138180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8505387E+01 (-0.8408369E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.559958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010479 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174631 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401431.90330058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59782799 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01343345 eigenvalues EBANDS = -2191.39301112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.75271168 eV energy without entropy = -435.76614512 energy(sigma->0) = -435.75718949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2763796E+00 (-0.2756951E+00) number of electron 674.0000008 magnetization 69.8783967 augmentation part 188.3764148 magnetization 53.6139960 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.559958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99553E+01 rms(broyden)= 0.99549E+01 rms(prec ) = 0.10030E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174631 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401431.90330058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59782799 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01349594 eigenvalues EBANDS = -2191.66945323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.02909130 eV energy without entropy = -436.04258724 energy(sigma->0) = -436.03358995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.4897745E+02 (-0.1096987E+02) number of electron 674.0000008 magnetization 66.9716270 augmentation part 199.2326810 magnetization 49.8016731 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.693559 electrons x Angstroem Tr[quadrupol] -14402.886291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014072 eV added-field ion interaction 32.992716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70979E+01 rms(broyden)= 0.70973E+01 rms(prec ) = 0.75080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 0.9416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.63086911 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400583.76864294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25943734 PAW double counting = 52076.60066610 -50368.50637809 entropy T*S EENTRO = 0.01216871 eigenvalues EBANDS = -2938.71843166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.05164286 eV energy without entropy = -387.06381157 energy(sigma->0) = -387.05569910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10925 total energy-change (2. order) :-0.3263578E+03 (-0.3442327E+02) number of electron 674.0000008 magnetization 65.3180109 augmentation part 183.6100547 magnetization 47.1868505 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -5.559556 electrons x Angstroem Tr[quadrupol] -14416.307392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.904239 eV added-field ion interaction -214.706144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13704E+02 rms(broyden)= 0.13704E+02 rms(prec ) = 0.18083E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6521 1.1244 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1138.04184175 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401437.66554793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.06755925 PAW double counting = 56315.98185683 -54643.90655612 entropy T*S EENTRO = -0.00418144 eigenvalues EBANDS = -2117.36303903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -713.40939812 eV energy without entropy = -713.40521669 energy(sigma->0) = -713.40800431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) : 0.2086459E+03 (-0.1135326E+02) number of electron 674.0000008 magnetization 62.6533858 augmentation part 196.7706717 magnetization 50.2316308 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 3.130644 electrons x Angstroem Tr[quadrupol] -14419.603835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.286728 eV added-field ion interaction 120.903276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90826E+01 rms(broyden)= 0.90823E+01 rms(prec ) = 0.10540E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6589 1.4606 0.3571 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1474.26877343 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401110.39574412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.71481497 PAW double counting = 58382.65858293 -56736.05118614 entropy T*S EENTRO = -0.02897072 eigenvalues EBANDS = -2547.36842709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -504.76348818 eV energy without entropy = -504.73451745 energy(sigma->0) = -504.75383127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) : 0.1047131E+03 (-0.6791160E+01) number of electron 674.0000009 magnetization 60.4983930 augmentation part 201.7934975 magnetization 47.6844520 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.530657 electrons x Angstroem Tr[quadrupol] -14395.879294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008238 eV added-field ion interaction 17.327056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50057E+01 rms(broyden)= 0.50056E+01 rms(prec ) = 0.62543E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7145 1.7495 0.5627 0.4198 0.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.97104305 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400475.06297363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.98436832 PAW double counting = 60989.61735027 -59371.06539117 entropy T*S EENTRO = 0.01869194 eigenvalues EBANDS = -2950.95218177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.05042442 eV energy without entropy = -400.06911635 energy(sigma->0) = -400.05665506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) : 0.5260838E+01 (-0.4060773E+01) number of electron 674.0000009 magnetization 58.9024046 augmentation part 200.4779017 magnetization 43.9887313 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.498652 electrons x Angstroem Tr[quadrupol] -14411.221706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065706 eV added-field ion interaction -57.876898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45549E+01 rms(broyden)= 0.45543E+01 rms(prec ) = 0.63968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6915 1.9078 0.6883 0.3653 0.3653 0.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.70962154 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400909.71710044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.69500284 PAW double counting = 61385.94875984 -59760.02439686 entropy T*S EENTRO = -0.02862624 eigenvalues EBANDS = -2443.81151566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.78958641 eV energy without entropy = -394.76096017 energy(sigma->0) = -394.78004433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.1427743E+01 (-0.2403206E+01) number of electron 674.0000008 magnetization 56.6829594 augmentation part 200.1586140 magnetization 40.7246920 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.378255 electrons x Angstroem Tr[quadrupol] -14423.796452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004186 eV added-field ion interaction 14.607940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48250E+01 rms(broyden)= 0.48245E+01 rms(prec ) = 0.64331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7004 2.2724 0.7812 0.4154 0.4154 0.1359 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.25597946 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401147.62120565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38220649 PAW double counting = 61805.94704983 -60180.83900966 entropy T*S EENTRO = 0.00555699 eigenvalues EBANDS = -2278.93108907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.36184305 eV energy without entropy = -393.36740004 energy(sigma->0) = -393.36369538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9955 total energy-change (2. order) : 0.1497763E+02 (-0.7969487E+00) number of electron 674.0000008 magnetization 56.0391565 augmentation part 200.3567440 magnetization 41.5548378 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.788426 electrons x Angstroem Tr[quadrupol] -14417.587197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018186 eV added-field ion interaction 28.096105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30312E+01 rms(broyden)= 0.30311E+01 rms(prec ) = 0.37313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6464 2.0075 0.7335 0.7335 0.3500 0.3500 0.1336 0.2167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.73014516 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401029.80860052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.61430582 PAW double counting = 62744.31933944 -61130.15944358 entropy T*S EENTRO = 0.00606041 eigenvalues EBANDS = -2382.52468497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.38420967 eV energy without entropy = -378.39027009 energy(sigma->0) = -378.38622981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10049 total energy-change (2. order) : 0.2836008E+01 (-0.2539652E+00) number of electron 674.0000009 magnetization 55.4043422 augmentation part 200.8765682 magnetization 39.4487673 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.805661 electrons x Angstroem Tr[quadrupol] -14414.250419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018989 eV added-field ion interaction 21.498915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25401E+01 rms(broyden)= 0.25400E+01 rms(prec ) = 0.33347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5937 2.0164 0.6524 0.6524 0.3911 0.3911 0.3243 0.1345 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.13215141 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400946.48045802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.41175539 PAW double counting = 62188.28962301 -60569.19007856 entropy T*S EENTRO = -0.00079356 eigenvalues EBANDS = -2462.14907035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.54820212 eV energy without entropy = -375.54740856 energy(sigma->0) = -375.54793760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) : 0.9784751E+00 (-0.1331537E+00) number of electron 674.0000008 magnetization 54.3724189 augmentation part 200.9910118 magnetization 38.8415869 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.746196 electrons x Angstroem Tr[quadrupol] -14411.493061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016290 eV added-field ion interaction 17.685717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16890E+01 rms(broyden)= 0.16890E+01 rms(prec ) = 0.20596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5649 2.0568 0.5822 0.5822 0.5483 0.3720 0.3720 0.1339 0.2184 0.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.32165266 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400889.35429009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.27483666 PAW double counting = 62170.20043501 -60550.90027126 entropy T*S EENTRO = -0.01258135 eigenvalues EBANDS = -2512.53817724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.56972706 eV energy without entropy = -374.55714570 energy(sigma->0) = -374.56553327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10363 total energy-change (2. order) :-0.1673979E+01 (-0.8837893E-01) number of electron 674.0000009 magnetization 52.3596621 augmentation part 201.0042479 magnetization 36.4843163 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.700579 electrons x Angstroem Tr[quadrupol] -14408.859547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014359 eV added-field ion interaction 20.785089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10851E+01 rms(broyden)= 0.10850E+01 rms(prec ) = 0.11142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6055 2.0626 0.6659 0.6659 0.7126 0.7126 0.3518 0.3518 0.1341 0.2108 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.42295548 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400840.37479559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.54280340 PAW double counting = 62313.29693504 -60695.43332641 entropy T*S EENTRO = -0.00904287 eigenvalues EBANDS = -2562.12790389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.24370629 eV energy without entropy = -376.23466341 energy(sigma->0) = -376.24069200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10807 total energy-change (2. order) :-0.6108229E+01 (-0.1237485E+00) number of electron 674.0000009 magnetization 50.0893455 augmentation part 200.8772140 magnetization 35.0448230 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.637972 electrons x Angstroem Tr[quadrupol] -14408.409306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011907 eV added-field ion interaction 17.024154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15129E+01 rms(broyden)= 0.15128E+01 rms(prec ) = 0.18080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6344 1.9212 0.9396 0.9396 0.7849 0.7849 0.3459 0.3459 0.3873 0.1341 0.2085 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.66447258 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400852.33763773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.19462369 PAW double counting = 62329.01282270 -60710.90795158 entropy T*S EENTRO = -0.01836243 eigenvalues EBANDS = -2549.39857143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.35193563 eV energy without entropy = -382.33357320 energy(sigma->0) = -382.34581482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.3716386E+01 (-0.1309056E+00) number of electron 674.0000009 magnetization 47.7382549 augmentation part 200.5502517 magnetization 32.5166036 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.433635 electrons x Angstroem Tr[quadrupol] -14410.347147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005501 eV added-field ion interaction 10.277660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13749E+01 rms(broyden)= 0.13749E+01 rms(prec ) = 0.17356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6539 1.6892 1.6892 0.7434 0.7434 0.7595 0.7595 0.3509 0.3509 0.1341 0.2412 0.2021 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.92438397 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400918.06910221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.26497524 PAW double counting = 62189.22693825 -60568.62295323 entropy T*S EENTRO = -0.01285185 eigenvalues EBANDS = -2481.21838034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.06832161 eV energy without entropy = -386.05546976 energy(sigma->0) = -386.06403766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11036 total energy-change (2. order) :-0.3532907E+01 (-0.1192322E+00) number of electron 674.0000009 magnetization 45.0832379 augmentation part 200.2943645 magnetization 29.9821589 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.278471 electrons x Angstroem Tr[quadrupol] -14412.484564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002269 eV added-field ion interaction 6.600089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10728E+01 rms(broyden)= 0.10728E+01 rms(prec ) = 0.13830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6772 1.9480 1.9480 0.7158 0.7158 0.8326 0.8326 0.3548 0.3548 0.3581 0.1341 0.2229 0.2062 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.25004616 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400978.83121709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.78387640 PAW double counting = 62138.72318924 -60516.74556559 entropy T*S EENTRO = -0.01288226 eigenvalues EBANDS = -2419.20734386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.60122843 eV energy without entropy = -389.58834617 energy(sigma->0) = -389.59693434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11271 total energy-change (2. order) :-0.4197277E+01 (-0.1213248E+00) number of electron 674.0000009 magnetization 42.2442065 augmentation part 200.2081381 magnetization 28.0018624 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.199957 electrons x Angstroem Tr[quadrupol] -14413.866508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001170 eV added-field ion interaction 4.739225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87900E+00 rms(broyden)= 0.87898E+00 rms(prec ) = 0.11259E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6928 2.0917 2.0917 1.0092 0.7415 0.7415 0.7406 0.5081 0.3576 0.3576 0.3211 0.1341 0.2206 0.2023 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39028100 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401009.62861430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.75462455 PAW double counting = 62121.96395438 -60499.82574960 entropy T*S EENTRO = -0.01254420 eigenvalues EBANDS = -2387.87912616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.79850576 eV energy without entropy = -393.78596156 energy(sigma->0) = -393.79432436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.3319676E+01 (-0.9723420E-01) number of electron 674.0000009 magnetization 39.2943116 augmentation part 200.3211706 magnetization 26.2085501 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.229257 electrons x Angstroem Tr[quadrupol] -14414.344821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001538 eV added-field ion interaction 10.221795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85097E+00 rms(broyden)= 0.85096E+00 rms(prec ) = 0.10570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6958 2.1858 2.1858 0.9144 0.9144 0.7869 0.7869 0.4677 0.4677 0.3531 0.3531 0.1341 0.2854 0.2154 0.2054 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.87248306 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401006.89259201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.39709238 PAW double counting = 62110.57693484 -60489.16372164 entropy T*S EENTRO = -0.01436614 eigenvalues EBANDS = -2396.33268080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.11818174 eV energy without entropy = -397.10381560 energy(sigma->0) = -397.11339303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.2717044E+01 (-0.8807267E-01) number of electron 674.0000009 magnetization 35.9531389 augmentation part 200.4506384 magnetization 23.9192503 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.225408 electrons x Angstroem Tr[quadrupol] -14414.608909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001486 eV added-field ion interaction 10.722712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88271E+00 rms(broyden)= 0.88270E+00 rms(prec ) = 0.11069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7194 2.6517 2.0679 0.9620 0.9620 0.8283 0.8283 0.5914 0.5914 0.3530 0.3530 0.3479 0.1341 0.1810 0.2402 0.2014 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.37345093 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401000.75824997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.59971031 PAW double counting = 62072.56696774 -60451.58159785 entropy T*S EENTRO = -0.01309613 eigenvalues EBANDS = -2403.46107929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.83522569 eV energy without entropy = -399.82212956 energy(sigma->0) = -399.83086031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11777 total energy-change (2. order) :-0.2632274E+01 (-0.1016698E+00) number of electron 674.0000009 magnetization 31.7975560 augmentation part 200.4214846 magnetization 21.0235513 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.179733 electrons x Angstroem Tr[quadrupol] -14415.363940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000945 eV added-field ion interaction 9.086179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90572E+00 rms(broyden)= 0.90571E+00 rms(prec ) = 0.11405E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7791 3.3477 2.1858 1.2236 1.2236 0.7473 0.7473 0.6874 0.6874 0.4539 0.3547 0.3547 0.1341 0.2933 0.2237 0.1805 0.1997 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.73745969 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401010.74427906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.91773375 PAW double counting = 62011.45745390 -60390.33182676 entropy T*S EENTRO = -0.01705890 eigenvalues EBANDS = -2392.92565117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.46749998 eV energy without entropy = -402.45044108 energy(sigma->0) = -402.46181368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12176 total energy-change (2. order) :-0.2760038E+01 (-0.1286040E+00) number of electron 674.0000009 magnetization 28.3828293 augmentation part 200.2422562 magnetization 19.4596254 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.052580 electrons x Angstroem Tr[quadrupol] -14416.809332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 2.344382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88850E+00 rms(broyden)= 0.88850E+00 rms(prec ) = 0.11233E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8190 3.9507 2.2911 1.4107 1.4107 0.7405 0.7405 0.7014 0.7014 0.5525 0.3545 0.3545 0.3219 0.1341 0.2791 0.2176 0.1810 0.2056 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.99652617 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401043.10702513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.08631244 PAW double counting = 61908.10183732 -60286.21016980 entropy T*S EENTRO = -0.02876293 eigenvalues EBANDS = -2355.50492463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.22753800 eV energy without entropy = -405.19877507 energy(sigma->0) = -405.21795036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11741 total energy-change (2. order) :-0.1816867E+01 (-0.6779814E-01) number of electron 674.0000009 magnetization 27.2318678 augmentation part 200.0998768 magnetization 20.0428707 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.092597 electrons x Angstroem Tr[quadrupol] -14418.735845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction -4.128584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79852E+00 rms(broyden)= 0.79851E+00 rms(prec ) = 0.98662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7761 3.9518 2.2914 1.4111 1.4111 0.7405 0.7405 0.7016 0.7016 0.5523 0.3545 0.3545 0.3217 0.1341 0.2791 0.2176 0.2057 0.1810 0.1937 0.0025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52339018 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401078.31921442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.61775260 PAW double counting = 61831.16111313 -60208.85203207 entropy T*S EENTRO = -0.02562105 eigenvalues EBANDS = -2314.58846184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.04440491 eV energy without entropy = -407.01878386 energy(sigma->0) = -407.03586456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10670 total energy-change (2. order) :-0.4602933E+00 (-0.9171002E-02) number of electron 674.0000009 magnetization 26.7925127 augmentation part 200.0676562 magnetization 20.1367971 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.143408 electrons x Angstroem Tr[quadrupol] -14419.393119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000602 eV added-field ion interaction -6.394079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75625E+00 rms(broyden)= 0.75624E+00 rms(prec ) = 0.92945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7439 3.9496 2.2910 1.4109 1.4109 0.7407 0.7407 0.7011 0.7011 0.5533 0.3545 0.3545 0.3221 0.1341 0.2792 0.2175 0.1810 0.2058 0.1938 0.0730 0.0627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.25754473 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401088.72752661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.22598985 PAW double counting = 61808.11187530 -60185.72622204 entropy T*S EENTRO = -0.02224155 eigenvalues EBANDS = -2302.06278642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.50469818 eV energy without entropy = -407.48245663 energy(sigma->0) = -407.49728433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10724 total energy-change (2. order) :-0.1658599E+00 (-0.2285943E-02) number of electron 674.0000009 magnetization 24.8176819 augmentation part 200.0639090 magnetization 18.3565263 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.161559 electrons x Angstroem Tr[quadrupol] -14419.610560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000764 eV added-field ion interaction -7.203343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74800E+00 rms(broyden)= 0.74800E+00 rms(prec ) = 0.91779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7837 4.1441 2.2778 1.4067 1.4067 0.7355 0.7355 0.6653 0.6653 0.7032 0.7032 0.5602 0.3545 0.3545 0.3418 0.1341 0.2834 0.2189 0.2055 0.1958 0.1805 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.44811923 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401091.54671558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.08648099 PAW double counting = 61799.82478240 -60177.42301277 entropy T*S EENTRO = -0.02105059 eigenvalues EBANDS = -2298.47783030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.67055806 eV energy without entropy = -407.64950747 energy(sigma->0) = -407.66354120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12103 total energy-change (2. order) :-0.9788131E+00 (-0.1242065E-01) number of electron 674.0000008 magnetization 19.2123076 augmentation part 200.0426463 magnetization 13.6419230 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.224062 electrons x Angstroem Tr[quadrupol] -14420.446315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001469 eV added-field ion interaction -9.990129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72843E+00 rms(broyden)= 0.72843E+00 rms(prec ) = 0.88140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8533 4.8548 2.2557 1.3883 1.3883 1.3268 1.3268 0.7637 0.7637 0.6946 0.6946 0.6071 0.3543 0.3543 0.3615 0.1341 0.2870 0.2437 0.2209 0.2027 0.1939 0.1807 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.66062814 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401101.07562616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.21136645 PAW double counting = 61767.71177970 -60145.26671407 entropy T*S EENTRO = -0.01718177 eigenvalues EBANDS = -2286.31229202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.64937116 eV energy without entropy = -408.63218939 energy(sigma->0) = -408.64364391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14563 total energy-change (2. order) :-0.2049837E+01 (-0.5738378E-01) number of electron 674.0000008 magnetization 14.8099085 augmentation part 200.0224887 magnetization 11.5267962 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.353109 electrons x Angstroem Tr[quadrupol] -14422.488926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003648 eV added-field ion interaction -12.583276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64976E+00 rms(broyden)= 0.64975E+00 rms(prec ) = 0.75820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 5.7221 2.2561 1.9432 1.9432 1.2355 1.2355 0.7610 0.7610 0.7021 0.7021 0.6089 0.3543 0.3543 0.1341 0.3309 0.3309 0.3025 0.2700 0.2195 0.2037 0.1808 0.1939 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.06530166 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401118.42915331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.34434759 PAW double counting = 61685.05689573 -60062.51923934 entropy T*S EENTRO = -0.00651794 eigenvalues EBANDS = -2266.64951138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.69920843 eV energy without entropy = -410.69269049 energy(sigma->0) = -410.69703578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13406 total energy-change (2. order) :-0.1689072E+01 (-0.2272343E-01) number of electron 674.0000008 magnetization 9.4959065 augmentation part 200.0023986 magnetization 7.3841396 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.461515 electrons x Angstroem Tr[quadrupol] -14424.015227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006231 eV added-field ion interaction -15.069399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56660E+00 rms(broyden)= 0.56659E+00 rms(prec ) = 0.67047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 9.2992 2.1509 2.1509 2.0824 1.1199 1.1199 0.7587 0.7587 0.8080 0.7080 0.7080 0.5817 0.4698 0.3543 0.3543 0.3549 0.1341 0.2885 0.2463 0.2199 0.2035 0.1808 0.1937 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.57659522 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401129.82621398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.74712088 PAW double counting = 61638.25007280 -60015.67458430 entropy T*S EENTRO = 0.01305691 eigenvalues EBANDS = -2252.91299658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.38828048 eV energy without entropy = -412.40133739 energy(sigma->0) = -412.39263279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13802 total energy-change (2. order) :-0.1628905E+01 (-0.2758697E-01) number of electron 674.0000008 magnetization 7.5851245 augmentation part 199.9717041 magnetization 6.1408038 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.586176 electrons x Angstroem Tr[quadrupol] -14426.104088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010052 eV added-field ion interaction -19.139841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44071E+00 rms(broyden)= 0.44069E+00 rms(prec ) = 0.48677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1628 12.3377 2.1692 2.1692 2.0091 1.1620 1.1620 0.9296 0.7607 0.7607 0.7499 0.7499 0.5533 0.5533 0.3543 0.3543 0.3753 0.1341 0.2889 0.2889 0.2420 0.2199 0.2034 0.1808 0.1937 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.50233181 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401150.68264146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24840479 PAW double counting = 61613.66886928 -59991.15950911 entropy T*S EENTRO = 0.00906038 eigenvalues EBANDS = -2228.04237003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01718577 eV energy without entropy = -414.02624615 energy(sigma->0) = -414.02020589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12565 total energy-change (2. order) :-0.4576334E+00 (-0.1143088E-01) number of electron 674.0000008 magnetization 5.3816946 augmentation part 199.9899847 magnetization 4.2712827 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.595539 electrons x Angstroem Tr[quadrupol] -14426.906558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010376 eV added-field ion interaction -15.891850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41145E+00 rms(broyden)= 0.41144E+00 rms(prec ) = 0.44890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 15.1394 2.1876 2.1876 1.9729 1.2201 1.2201 0.7617 0.7617 0.8732 0.8732 0.6514 0.6514 0.6504 0.3543 0.3543 0.3932 0.3392 0.2882 0.1341 0.2467 0.2198 0.2034 0.1808 0.1691 0.1932 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.74999915 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401153.70760737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81348766 PAW double counting = 61604.12681414 -59981.65059966 entropy T*S EENTRO = 0.00616829 eigenvalues EBANDS = -2228.25174996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47481918 eV energy without entropy = -414.48098747 energy(sigma->0) = -414.47687527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12150 total energy-change (2. order) :-0.2003519E+00 (-0.8417080E-02) number of electron 674.0000008 magnetization 2.8420322 augmentation part 200.0258857 magnetization 2.1511398 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.609928 electrons x Angstroem Tr[quadrupol] -14427.465313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010883 eV added-field ion interaction -14.456010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37265E+00 rms(broyden)= 0.37264E+00 rms(prec ) = 0.43810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 17.4414 2.1756 2.1756 1.9528 1.3086 1.3086 1.0191 1.0191 0.7611 0.7611 0.6532 0.6532 0.5778 0.3543 0.3543 0.4594 0.3931 0.1341 0.2992 0.2917 0.2440 0.2199 0.2034 0.1937 0.1808 0.1702 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.18533228 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401150.64991847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58414487 PAW double counting = 61588.35012094 -59965.92087390 entropy T*S EENTRO = 0.00842051 eigenvalues EBANDS = -2232.67106589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67517111 eV energy without entropy = -414.68359162 energy(sigma->0) = -414.67797794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11687 total energy-change (2. order) :-0.1190892E+00 (-0.6019597E-02) number of electron 674.0000008 magnetization 1.9476269 augmentation part 200.0608334 magnetization 1.7424154 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.660963 electrons x Angstroem Tr[quadrupol] -14427.853619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012781 eV added-field ion interaction -15.665596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34802E+00 rms(broyden)= 0.34802E+00 rms(prec ) = 0.41023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 18.9220 2.0668 2.0668 1.8727 1.5299 1.5299 1.1499 1.1499 0.7599 0.7599 0.6832 0.6832 0.5993 0.5652 0.3543 0.3543 0.4286 0.3559 0.1341 0.2890 0.2742 0.2413 0.2199 0.2035 0.1808 0.1937 0.1697 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.97384818 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401143.16322150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34132107 PAW double counting = 61580.79343161 -59958.48127348 entropy T*S EENTRO = 0.00423065 eigenvalues EBANDS = -2238.70126540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79426030 eV energy without entropy = -414.79849095 energy(sigma->0) = -414.79567052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.3681589E+00 (-0.4472051E-02) number of electron 674.0000008 magnetization 2.3923743 augmentation part 200.0489179 magnetization 2.3502358 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.682454 electrons x Angstroem Tr[quadrupol] -14427.797231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013625 eV added-field ion interaction -16.174965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28445E+00 rms(broyden)= 0.28444E+00 rms(prec ) = 0.33214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 19.9652 2.2650 2.2650 1.6533 1.6533 1.5882 1.2696 1.2696 0.7600 0.7600 0.7226 0.7226 0.6968 0.5126 0.5126 0.3543 0.3543 0.3810 0.3226 0.1341 0.2869 0.2550 0.2386 0.2199 0.2035 0.1938 0.1808 0.1695 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.46363526 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401135.39734244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85307514 PAW double counting = 61612.72073528 -59990.68025409 entropy T*S EENTRO = 0.00668119 eigenvalues EBANDS = -2245.56761810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16241920 eV energy without entropy = -415.16910039 energy(sigma->0) = -415.16464626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11238 total energy-change (2. order) :-0.9539343E+00 (-0.4472107E-02) number of electron 674.0000008 magnetization 2.5918353 augmentation part 200.0444985 magnetization 2.4284421 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.644584 electrons x Angstroem Tr[quadrupol] -14427.037032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012155 eV added-field ion interaction -15.277397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21589E+00 rms(broyden)= 0.21589E+00 rms(prec ) = 0.25309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 20.8954 2.2790 2.2790 1.9599 1.9599 1.2539 1.2539 1.3052 0.7605 0.7605 0.7890 0.7890 0.6545 0.5766 0.5766 0.3543 0.3543 0.4197 0.3727 0.1341 0.2971 0.2900 0.2484 0.2318 0.2199 0.2035 0.1938 0.1808 0.1695 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.36267316 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401116.96783810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78012081 PAW double counting = 61658.94871681 -60037.21552617 entropy T*S EENTRO = 0.00430073 eigenvalues EBANDS = -2264.46746933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11635352 eV energy without entropy = -416.12065425 energy(sigma->0) = -416.11778710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10609 total energy-change (2. order) :-0.4862343E+00 (-0.1730568E-02) number of electron 674.0000008 magnetization 2.3763483 augmentation part 200.0664155 magnetization 2.1584741 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.588265 electrons x Angstroem Tr[quadrupol] -14426.167784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010124 eV added-field ion interaction -13.942580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18951E+00 rms(broyden)= 0.18951E+00 rms(prec ) = 0.22454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 21.5236 2.1648 2.1648 2.0654 2.0654 1.3027 1.3027 1.3118 0.7607 0.7607 0.8374 0.8374 0.6057 0.6057 0.5971 0.4704 0.3543 0.3543 0.3954 0.3282 0.1341 0.2962 0.2802 0.2449 0.2342 0.2199 0.2035 0.1938 0.1808 0.1695 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.69952176 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401093.30417630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17338903 PAW double counting = 61681.19300453 -60059.63824933 entropy T*S EENTRO = 0.00354855 eigenvalues EBANDS = -2289.16829459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60258779 eV energy without entropy = -416.60613633 energy(sigma->0) = -416.60377063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.9447610E-01 (-0.7450475E-03) number of electron 674.0000008 magnetization 2.0505944 augmentation part 200.0885976 magnetization 1.8617738 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.546425 electrons x Angstroem Tr[quadrupol] -14424.888828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008735 eV added-field ion interaction -27.623871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16645E+00 rms(broyden)= 0.16645E+00 rms(prec ) = 0.19895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 22.0320 2.1860 2.1860 1.9688 1.9688 1.3994 1.3994 1.3590 0.7605 0.7605 0.8747 0.8747 0.6427 0.6427 0.5452 0.5452 0.3543 0.3543 0.4198 0.3534 0.1341 0.3048 0.2830 0.2561 0.2379 0.2199 0.1808 0.2034 0.1938 0.2134 0.1695 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.01961919 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401073.86347188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97460469 PAW double counting = 61688.68251614 -60067.20408557 entropy T*S EENTRO = 0.00321089 eigenvalues EBANDS = -2294.74812592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69706389 eV energy without entropy = -416.70027478 energy(sigma->0) = -416.69813418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) :-0.2740756E-01 (-0.4332424E-03) number of electron 674.0000008 magnetization 1.6283129 augmentation part 200.1055148 magnetization 1.4965491 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.508745 electrons x Angstroem Tr[quadrupol] -14424.170363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007572 eV added-field ion interaction -31.790594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15110E+00 rms(broyden)= 0.15110E+00 rms(prec ) = 0.18585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 22.4677 2.3440 2.3440 1.7166 1.7166 1.5585 1.5585 1.4258 0.9016 0.9016 0.7601 0.7601 0.6796 0.6796 0.5397 0.5397 0.3543 0.3543 0.4664 0.3612 0.3612 0.1341 0.2918 0.2918 0.2462 0.2199 0.2305 0.2034 0.1938 0.1808 0.1646 0.1694 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.85405987 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401059.50155728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86816219 PAW double counting = 61691.27909946 -60069.83931540 entropy T*S EENTRO = 0.00296667 eigenvalues EBANDS = -2304.82655553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72447145 eV energy without entropy = -416.72743812 energy(sigma->0) = -416.72546034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.1477437E-01 (-0.4277114E-03) number of electron 674.0000008 magnetization 1.4092342 augmentation part 200.1229516 magnetization 1.3467039 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.477876 electrons x Angstroem Tr[quadrupol] -14423.573850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006681 eV added-field ion interaction -31.287438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12788E+00 rms(broyden)= 0.12788E+00 rms(prec ) = 0.15858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 22.6239 2.4560 2.4560 1.6276 1.6276 1.6189 1.6189 1.4864 0.9310 0.9310 0.7596 0.7596 0.7435 0.7435 0.5840 0.5728 0.5728 0.4672 0.3543 0.3543 0.3807 0.1341 0.3156 0.2896 0.2796 0.2450 0.2325 0.2199 0.2035 0.1938 0.1808 0.1695 0.1646 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.35810631 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401043.10196248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76367250 PAW double counting = 61692.31816709 -60070.90378554 entropy T*S EENTRO = 0.00257950 eigenvalues EBANDS = -2321.61469178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73924582 eV energy without entropy = -416.74182532 energy(sigma->0) = -416.74010565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.6603122E-01 (-0.4755936E-03) number of electron 674.0000008 magnetization 1.4158644 augmentation part 200.1346552 magnetization 1.3709693 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.443883 electrons x Angstroem Tr[quadrupol] -14422.869888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005764 eV added-field ion interaction -29.061881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10378E+00 rms(broyden)= 0.10378E+00 rms(prec ) = 0.12475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 22.6019 2.5950 2.5950 1.6726 1.6726 1.6467 1.5427 1.5427 1.0955 1.0955 0.7601 0.7601 0.8001 0.8001 0.6421 0.6421 0.5706 0.5103 0.3543 0.3543 0.3878 0.3484 0.1341 0.3030 0.2853 0.2759 0.2430 0.2199 0.2323 0.2035 0.1938 0.1808 0.1695 0.1646 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.58457991 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -401024.31932851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61444542 PAW double counting = 61695.55443225 -60074.14983604 entropy T*S EENTRO = 0.00211624 eigenvalues EBANDS = -2342.53035487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80527704 eV energy without entropy = -416.80739328 energy(sigma->0) = -416.80598245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12238 total energy-change (2. order) :-0.1323792E+00 (-0.8992885E-03) number of electron 674.0000008 magnetization 1.4085054 augmentation part 200.1406273 magnetization 1.3142270 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.400328 electrons x Angstroem Tr[quadrupol] -14422.206400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004689 eV added-field ion interaction -15.460397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79809E-01 rms(broyden)= 0.79806E-01 rms(prec ) = 0.85905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 22.6142 2.7158 2.7158 1.8847 1.7272 1.7272 1.5003 1.5003 1.1509 1.1509 0.7603 0.7603 0.8175 0.8175 0.6607 0.6607 0.5475 0.5475 0.3543 0.3543 0.4186 0.3691 0.1341 0.3112 0.2854 0.2854 0.2456 0.2323 0.2199 0.2035 0.1808 0.1938 0.2127 0.1695 0.1646 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.18713977 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400995.20998935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38362689 PAW double counting = 61702.49350257 -60081.07711734 entropy T*S EENTRO = 0.00112377 eigenvalues EBANDS = -2385.15461111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93765624 eV energy without entropy = -416.93878001 energy(sigma->0) = -416.93803083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11598 total energy-change (2. order) :-0.9265393E-01 (-0.5574831E-03) number of electron 674.0000008 magnetization 1.2843171 augmentation part 200.1495801 magnetization 1.1555551 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.343200 electrons x Angstroem Tr[quadrupol] -14421.023451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003446 eV added-field ion interaction -16.326090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62303E-01 rms(broyden)= 0.62301E-01 rms(prec ) = 0.65740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 22.7249 2.8233 2.8233 2.2369 1.7800 1.7800 1.5033 1.5033 1.1717 1.1717 0.7602 0.7602 0.8384 0.8384 0.6765 0.6765 0.5565 0.5565 0.5444 0.3543 0.3543 0.3812 0.3529 0.1341 0.3044 0.2874 0.2745 0.2443 0.2317 0.2199 0.2035 0.1938 0.1808 0.1827 0.1695 0.1646 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.32269001 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400971.00932932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21649070 PAW double counting = 61705.18394242 -60083.75096628 entropy T*S EENTRO = 0.00178858 eigenvalues EBANDS = -2408.43359485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03031017 eV energy without entropy = -417.03209875 energy(sigma->0) = -417.03090636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11446 total energy-change (2. order) :-0.5936771E-01 (-0.4792338E-03) number of electron 674.0000008 magnetization 1.1383135 augmentation part 200.1675512 magnetization 0.9996397 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.294976 electrons x Angstroem Tr[quadrupol] -14420.074544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002546 eV added-field ion interaction -14.032081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51915E-01 rms(broyden)= 0.51913E-01 rms(prec ) = 0.53919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 22.7700 3.8306 2.4467 2.4467 1.7988 1.7988 1.4980 1.4980 1.3100 0.7601 0.7601 0.9254 0.8739 0.8739 0.7179 0.7179 0.6777 0.5920 0.5920 0.3543 0.3543 0.4080 0.3665 0.1341 0.3182 0.2906 0.2906 0.2610 0.2443 0.2199 0.2319 0.2035 0.1938 0.1808 0.1695 0.1727 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.61759842 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400947.98018020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08786167 PAW double counting = 61704.91854226 -60083.49028259 entropy T*S EENTRO = 0.00124362 eigenvalues EBANDS = -2433.68312963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08967788 eV energy without entropy = -417.09092150 energy(sigma->0) = -417.09009242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12283 total energy-change (2. order) :-0.7307103E-01 (-0.8790345E-03) number of electron 674.0000008 magnetization 1.1032684 augmentation part 200.1902974 magnetization 0.9549460 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.228651 electrons x Angstroem Tr[quadrupol] -14418.754849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001529 eV added-field ion interaction -10.194746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50008E-01 rms(broyden)= 0.50006E-01 rms(prec ) = 0.56977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 22.6511 5.2377 2.3107 2.3107 1.8264 1.8264 1.5215 1.4160 1.4160 1.1074 1.1074 0.7601 0.7601 0.7832 0.7832 0.7078 0.7078 0.5931 0.5931 0.4863 0.3543 0.3543 0.3820 0.3635 0.1341 0.3103 0.2861 0.2814 0.2473 0.2414 0.2199 0.2315 0.2035 0.1938 0.1808 0.1695 0.1705 0.1645 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.45594952 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400916.00895130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92166803 PAW double counting = 61710.70069107 -60089.33961065 entropy T*S EENTRO = 0.00143704 eigenvalues EBANDS = -2469.33260120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16274891 eV energy without entropy = -417.16418595 energy(sigma->0) = -417.16322792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11948 total energy-change (2. order) :-0.4218164E-01 (-0.6892753E-03) number of electron 674.0000008 magnetization 0.9158416 augmentation part 200.2046564 magnetization 0.7402963 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.168850 electrons x Angstroem Tr[quadrupol] -14417.556176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000834 eV added-field ion interaction -6.520853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71049E-01 rms(broyden)= 0.71048E-01 rms(prec ) = 0.89028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 22.6467 6.4712 2.1220 2.1220 1.8558 1.8558 1.9130 1.3653 1.3653 1.2169 1.2169 0.7602 0.7602 0.8535 0.8535 0.7064 0.7064 0.5860 0.5789 0.5789 0.3543 0.3543 0.4291 0.3757 0.3477 0.1341 0.3062 0.2868 0.2805 0.2453 0.2395 0.2199 0.2310 0.2035 0.1938 0.1808 0.1695 0.1706 0.1645 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.13053842 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400888.69461419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82124514 PAW double counting = 61722.41168166 -60101.15147691 entropy T*S EENTRO = 0.00087617 eigenvalues EBANDS = -2500.16184941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20493055 eV energy without entropy = -417.20580673 energy(sigma->0) = -417.20522261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11207 total energy-change (2. order) :-0.8857697E-01 (-0.3203670E-03) number of electron 674.0000008 magnetization 0.4216715 augmentation part 200.2116844 magnetization 0.2661808 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.126997 electrons x Angstroem Tr[quadrupol] -14416.495443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction -9.451507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73835E-01 rms(broyden)= 0.73834E-01 rms(prec ) = 0.92268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 23.0910 7.9242 2.1891 2.1891 2.0669 1.8392 1.8392 1.4319 1.4319 1.2231 1.2231 0.9281 0.9281 0.7602 0.7602 0.7312 0.7312 0.6487 0.6487 0.5691 0.5227 0.3543 0.3543 0.3905 0.3649 0.3325 0.1341 0.3036 0.2865 0.2775 0.2452 0.2199 0.2381 0.2313 0.2035 0.1938 0.1808 0.1695 0.1705 0.1645 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.20024684 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400871.85039864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70733709 PAW double counting = 61732.11347273 -60110.94885271 entropy T*S EENTRO = 0.00062606 eigenvalues EBANDS = -2513.95460746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29350752 eV energy without entropy = -417.29413359 energy(sigma->0) = -417.29371621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) :-0.1011593E+00 (-0.3206360E-03) number of electron 674.0000008 magnetization -0.0072572 augmentation part 200.2187880 magnetization -0.0684622 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.106201 electrons x Angstroem Tr[quadrupol] -14416.205457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction -6.002594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56997E-01 rms(broyden)= 0.56996E-01 rms(prec ) = 0.68211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4410 23.5770 8.3768 2.3393 2.3393 2.0783 1.7852 1.7852 1.4868 1.4868 1.1767 1.1767 1.0291 1.0291 0.7601 0.7601 0.7544 0.7544 0.6810 0.6810 0.5649 0.5351 0.3543 0.3543 0.4390 0.3773 0.3649 0.1341 0.3087 0.2926 0.2847 0.2739 0.2450 0.2199 0.2374 0.2309 0.2035 0.1938 0.1808 0.1695 0.1706 0.1645 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.64930118 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400862.28514544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59341480 PAW double counting = 61733.61081830 -60112.50152879 entropy T*S EENTRO = 0.00040972 eigenvalues EBANDS = -2526.90060510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39466678 eV energy without entropy = -417.39507650 energy(sigma->0) = -417.39480335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.4626332E-01 (-0.2687193E-03) number of electron 674.0000008 magnetization -0.1625516 augmentation part 200.2203218 magnetization -0.1331447 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.112203 electrons x Angstroem Tr[quadrupol] -14416.261103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction -5.002743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40947E-01 rms(broyden)= 0.40946E-01 rms(prec ) = 0.45129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4445 23.7580 8.5666 2.4097 2.4097 2.2087 1.7698 1.7698 1.5055 1.5055 1.3270 1.3270 1.0876 1.0876 0.7601 0.7601 0.7772 0.7772 0.6762 0.6762 0.5792 0.5440 0.5440 0.3543 0.3543 0.3954 0.3754 0.3506 0.1341 0.3044 0.2864 0.2864 0.2639 0.2452 0.2199 0.2373 0.2310 0.2035 0.1938 0.1808 0.1695 0.1706 0.1645 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.64911410 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400861.92804540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55121953 PAW double counting = 61730.71356167 -60109.61312279 entropy T*S EENTRO = 0.00068695 eigenvalues EBANDS = -2528.25301274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44093010 eV energy without entropy = -417.44161705 energy(sigma->0) = -417.44115909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11338 total energy-change (2. order) :-0.3781242E-01 (-0.2655229E-03) number of electron 674.0000008 magnetization -0.1466749 augmentation part 200.2143480 magnetization -0.0830315 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.125999 electrons x Angstroem Tr[quadrupol] -14416.368228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction -4.865990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32128E-01 rms(broyden)= 0.32127E-01 rms(prec ) = 0.34081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 23.6735 8.9693 2.3099 2.2910 2.2910 1.7677 1.7677 1.6640 1.6640 1.4255 1.4255 1.1230 1.1230 0.7602 0.7602 0.7973 0.7973 0.6838 0.6838 0.5774 0.5774 0.5748 0.3543 0.3543 0.4616 0.3872 0.3512 0.3439 0.1341 0.3010 0.2895 0.2803 0.2561 0.2452 0.2199 0.2372 0.2309 0.2035 0.1938 0.1808 0.1695 0.1706 0.1645 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.78577079 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400865.21490684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53538795 PAW double counting = 61729.29723448 -60108.18131274 entropy T*S EENTRO = 0.00068575 eigenvalues EBANDS = -2525.14027047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47874252 eV energy without entropy = -417.47942827 energy(sigma->0) = -417.47897111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11186 total energy-change (2. order) :-0.3216973E-01 (-0.1529714E-03) number of electron 674.0000008 magnetization -0.1901140 augmentation part 200.2071882 magnetization -0.1320987 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.137500 electrons x Angstroem Tr[quadrupol] -14416.422678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000553 eV added-field ion interaction -4.899889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26360E-01 rms(broyden)= 0.26360E-01 rms(prec ) = 0.28299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4186 23.7353 6.7178 2.8438 1.8779 1.8779 2.1397 1.6033 1.6033 1.3200 1.3200 0.8784 0.8784 0.7641 0.7641 0.6675 0.6675 0.5547 0.5547 0.5435 0.3881 0.3881 0.3942 0.3668 0.3668 0.1307 0.3088 0.2939 0.2878 0.2789 0.1648 0.1648 0.1694 0.1701 0.1830 0.1943 0.2506 0.2455 0.2303 0.2371 0.2182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.75178360 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400867.57698029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51944079 PAW double counting = 61729.00792875 -60107.87001908 entropy T*S EENTRO = 0.00079720 eigenvalues EBANDS = -2522.78253179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51091225 eV energy without entropy = -417.51170945 energy(sigma->0) = -417.51117798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11935 total energy-change (2. order) : 0.3241505E-01 (-0.2012591E-03) number of electron 674.0000008 magnetization -0.0375734 augmentation part 200.1971652 magnetization 0.0331870 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.182162 electrons x Angstroem Tr[quadrupol] -14417.019552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000971 eV added-field ion interaction -6.491482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18370E-01 rms(broyden)= 0.18368E-01 rms(prec ) = 0.21484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4308 23.4276 7.9458 2.8698 1.8685 1.8685 1.7107 1.7107 1.8212 1.3820 1.3820 0.9139 0.9139 0.7758 0.7758 0.8210 0.8210 0.6129 0.6129 0.5283 0.5283 0.3685 0.3685 0.3923 0.1298 0.3721 0.3564 0.1648 0.1648 0.1694 0.1701 0.1828 0.1939 0.3074 0.2933 0.2877 0.2749 0.2474 0.2441 0.2369 0.2300 0.2182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.15977304 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400882.76890806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60042932 PAW double counting = 61718.69630073 -60097.47681055 entropy T*S EENTRO = 0.00124625 eigenvalues EBANDS = -2506.12919650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47849720 eV energy without entropy = -417.47974345 energy(sigma->0) = -417.47891261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.3846019E-01 (-0.1048500E-03) number of electron 674.0000008 magnetization 0.0553193 augmentation part 200.1921117 magnetization 0.0842249 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.186423 electrons x Angstroem Tr[quadrupol] -14416.578476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction -13.317877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10222E-01 rms(broyden)= 0.10222E-01 rms(prec ) = 0.11938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 23.2614 9.5856 2.8581 1.8710 1.8710 1.8842 1.8842 1.5950 1.5950 1.3862 1.3862 0.8899 0.8899 0.7693 0.7693 0.7821 0.6302 0.6302 0.5373 0.5373 0.3733 0.3733 0.4009 0.1297 0.3789 0.3579 0.3475 0.1648 0.1648 0.1694 0.1701 0.1828 0.1940 0.3059 0.2885 0.2884 0.2743 0.2473 0.2440 0.2301 0.2370 0.2182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.33333176 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400882.54114760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56995057 PAW double counting = 61717.79538657 -60096.54866300 entropy T*S EENTRO = 0.00121102 eigenvalues EBANDS = -2499.56569527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51695739 eV energy without entropy = -417.51816841 energy(sigma->0) = -417.51736106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11353 total energy-change (2. order) :-0.5258124E-01 (-0.9053009E-04) number of electron 674.0000008 magnetization 0.0180840 augmentation part 200.1884210 magnetization 0.0183305 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.194295 electrons x Angstroem Tr[quadrupol] -14416.690009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001104 eV added-field ion interaction -9.822339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52539E-02 rms(broyden)= 0.52526E-02 rms(prec ) = 0.59821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 23.3629 10.4317 2.8060 1.8721 1.8721 1.9199 1.9199 1.9155 1.4061 1.4061 1.4055 0.9875 0.9875 0.7664 0.7664 0.8313 0.6304 0.6150 0.6150 0.5330 0.5330 0.3681 0.3681 0.3925 0.3712 0.3632 0.1312 0.3217 0.1649 0.1649 0.1694 0.1701 0.1828 0.1940 0.3055 0.2889 0.2870 0.2734 0.2182 0.2473 0.2436 0.2370 0.2300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.82878194 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400881.93272318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52028437 PAW double counting = 61716.95392085 -60095.68957516 entropy T*S EENTRO = 0.00116506 eigenvalues EBANDS = -2503.69006107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56953862 eV energy without entropy = -417.57070368 energy(sigma->0) = -417.56992698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9799 total energy-change (2. order) :-0.2409750E-01 (-0.1593701E-04) number of electron 674.0000008 magnetization -0.0114007 augmentation part 200.1893893 magnetization -0.0073314 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.200413 electrons x Angstroem Tr[quadrupol] -14416.457625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001175 eV added-field ion interaction -14.317348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61069E-02 rms(broyden)= 0.61065E-02 rms(prec ) = 0.80882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 23.4062 10.9553 2.7634 1.8731 1.8731 2.1859 1.9422 1.9422 1.4049 1.4049 1.3377 1.3377 0.8705 0.8705 0.7624 0.7624 0.7145 0.6238 0.6238 0.5336 0.5336 0.3680 0.3680 0.1310 0.4029 0.3934 0.3689 0.3534 0.1649 0.1649 0.1694 0.1701 0.1829 0.1940 0.3095 0.2989 0.2878 0.2836 0.2717 0.2182 0.2300 0.2472 0.2434 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.33370258 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400881.75453766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49317407 PAW double counting = 61716.03374228 -60094.76918181 entropy T*S EENTRO = 0.00116488 eigenvalues EBANDS = -2499.37036902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59363612 eV energy without entropy = -417.59480101 energy(sigma->0) = -417.59402442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8737 total energy-change (2. order) :-0.1030741E-01 (-0.6955298E-05) number of electron 674.0000008 magnetization -0.0638543 augmentation part 200.1902632 magnetization -0.0558774 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.206015 electrons x Angstroem Tr[quadrupol] -14416.371950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001242 eV added-field ion interaction -16.561550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57269E-02 rms(broyden)= 0.57267E-02 rms(prec ) = 0.78864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 19.8520 8.4467 1.9332 1.9332 2.2151 2.2151 1.9319 1.2818 1.2818 1.1410 1.1410 0.7711 0.7711 0.7888 0.6569 0.6569 0.6090 0.5545 0.5545 0.3901 0.3801 0.3801 0.2872 0.2872 0.3304 0.1613 0.1645 0.1701 0.1696 0.1933 0.2025 0.3034 0.2901 0.2861 0.2740 0.2610 0.2294 0.2447 0.2447 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.08943367 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400882.13232455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48137105 PAW double counting = 61715.41780022 -60094.15454797 entropy T*S EENTRO = 0.00117231 eigenvalues EBANDS = -2496.74551684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60394353 eV energy without entropy = -417.60511585 energy(sigma->0) = -417.60433430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8101 total energy-change (2. order) :-0.9596355E-03 (-0.3589595E-05) number of electron 674.0000008 magnetization -0.0342339 augmentation part 200.1911415 magnetization -0.0153604 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.209731 electrons x Angstroem Tr[quadrupol] -14416.370345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction -18.111782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49489E-02 rms(broyden)= 0.49485E-02 rms(prec ) = 0.52240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 19.9167 8.9064 2.2914 2.2914 1.9302 1.9302 1.9319 1.2998 1.2998 1.1870 1.1870 0.8175 0.8175 0.8365 0.7055 0.7055 0.5742 0.5742 0.5282 0.4462 0.4462 0.3931 0.3583 0.3583 0.1413 0.3295 0.1646 0.1669 0.1702 0.1702 0.1956 0.2034 0.3055 0.2887 0.2812 0.2740 0.2613 0.2294 0.2370 0.2436 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.53915689 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400883.29671938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48069001 PAW double counting = 61714.76330215 -60093.49923020 entropy T*S EENTRO = 0.00120873 eigenvalues EBANDS = -2494.03197994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60490317 eV energy without entropy = -417.60611190 energy(sigma->0) = -417.60530608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7364 total energy-change (2. order) :-0.1903221E-02 (-0.2532840E-05) number of electron 674.0000008 magnetization -0.0208025 augmentation part 200.1901821 magnetization -0.0088880 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.213943 electrons x Angstroem Tr[quadrupol] -14416.426230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001339 eV added-field ion interaction -17.837193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26395E-02 rms(broyden)= 0.26392E-02 rms(prec ) = 0.27983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 19.9521 9.6499 2.4301 2.4301 1.9344 1.9344 1.9300 1.5012 1.2856 1.2856 1.1859 1.1859 0.7679 0.7679 0.7895 0.6851 0.5731 0.5731 0.5380 0.5126 0.5126 0.3985 0.3985 0.3604 0.1385 0.3357 0.3226 0.1646 0.1668 0.1702 0.1702 0.1956 0.2024 0.3055 0.2881 0.2791 0.2735 0.2592 0.2294 0.2370 0.2436 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.81369361 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400884.34440022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48269325 PAW double counting = 61714.94415119 -60093.67911165 entropy T*S EENTRO = 0.00120989 eigenvalues EBANDS = -2493.26371104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60680639 eV energy without entropy = -417.60801628 energy(sigma->0) = -417.60720969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7516 total energy-change (2. order) :-0.1949726E-02 (-0.2852779E-05) number of electron 674.0000008 magnetization -0.0153121 augmentation part 200.1897198 magnetization -0.0075085 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.219225 electrons x Angstroem Tr[quadrupol] -14416.520177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001406 eV added-field ion interaction -16.969419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19842E-02 rms(broyden)= 0.19838E-02 rms(prec ) = 0.23566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 19.9144 10.0367 3.0137 1.9392 1.9392 2.2228 2.0770 1.8159 1.2095 1.2095 1.1743 1.1743 0.7608 0.7608 0.8097 0.6881 0.6881 0.5812 0.5812 0.5355 0.5355 0.4101 0.4101 0.3855 0.1406 0.3528 0.3328 0.1646 0.1673 0.1702 0.1702 0.1957 0.2023 0.3208 0.3055 0.2882 0.2767 0.2728 0.2586 0.2293 0.2370 0.2470 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.68140060 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400885.51059441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48423554 PAW double counting = 61714.88084859 -60093.61469600 entropy T*S EENTRO = 0.00121602 eigenvalues EBANDS = -2492.96983502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60875612 eV energy without entropy = -417.60997213 energy(sigma->0) = -417.60916146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6708 total energy-change (2. order) :-0.8013038E-03 (-0.1125741E-05) number of electron 674.0000008 magnetization -0.0063971 augmentation part 200.1895326 magnetization -0.0005296 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.222031 electrons x Angstroem Tr[quadrupol] -14416.613885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001442 eV added-field ion interaction -15.861710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13431E-02 rms(broyden)= 0.13427E-02 rms(prec ) = 0.14316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 19.9246 10.4637 3.2963 1.9388 1.9388 2.1758 2.1758 1.7818 1.2164 1.2164 1.1580 1.1580 0.7730 0.7730 0.9090 0.8864 0.7220 0.5893 0.5893 0.5309 0.5309 0.4410 0.4410 0.1267 0.3889 0.3524 0.3524 0.3331 0.1646 0.1660 0.1699 0.1699 0.1954 0.2020 0.3059 0.2994 0.2885 0.2758 0.2728 0.2294 0.2370 0.2530 0.2437 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.78907293 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400886.31819743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48517706 PAW double counting = 61714.73767065 -60093.47001428 entropy T*S EENTRO = 0.00121992 eigenvalues EBANDS = -2493.27315483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60955742 eV energy without entropy = -417.61077734 energy(sigma->0) = -417.60996406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6546 total energy-change (2. order) :-0.4385384E-03 (-0.7259965E-06) number of electron 674.0000008 magnetization -0.0019801 augmentation part 200.1892734 magnetization 0.0014095 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.224159 electrons x Angstroem Tr[quadrupol] -14416.670179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001470 eV added-field ion interaction -15.344894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92164E-03 rms(broyden)= 0.92106E-03 rms(prec ) = 0.10539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 12.0014 8.9490 2.9868 2.3437 1.9281 1.9281 1.3910 1.3910 1.4149 1.2484 1.0406 0.9264 0.9264 0.7154 0.7154 0.7267 0.5851 0.5518 0.5518 0.5438 0.1036 0.3928 0.3774 0.3693 0.3418 0.1980 0.1647 0.1653 0.1696 0.1696 0.3241 0.3052 0.2903 0.2293 0.2371 0.2448 0.2477 0.2531 0.2775 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.30586147 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400886.97576923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48612100 PAW double counting = 61714.63747143 -60093.36785750 entropy T*S EENTRO = 0.00122407 eigenvalues EBANDS = -2493.13571578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60999596 eV energy without entropy = -417.61122003 energy(sigma->0) = -417.61040398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5734 total energy-change (2. order) :-0.2516916E-03 (-0.3817781E-06) number of electron 674.0000008 magnetization -0.0003478 augmentation part 200.1891733 magnetization 0.0016027 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.224999 electrons x Angstroem Tr[quadrupol] -14416.711739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction -14.731130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59384E-03 rms(broyden)= 0.59303E-03 rms(prec ) = 0.69509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2015 12.1061 9.0638 3.1996 2.3897 1.9065 1.9065 1.4048 1.4048 1.7024 1.2224 1.0397 0.9002 0.9002 0.8544 0.7144 0.7144 0.5760 0.5760 0.5845 0.5443 0.4386 0.1134 0.4002 0.3696 0.3582 0.3408 0.1646 0.1658 0.1696 0.1696 0.1985 0.3168 0.3042 0.2882 0.2295 0.2371 0.2447 0.2472 0.2529 0.2692 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.91961433 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400887.23482578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48652792 PAW double counting = 61714.66192458 -60093.39159973 entropy T*S EENTRO = 0.00122057 eigenvalues EBANDS = -2493.49177811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61024765 eV energy without entropy = -417.61146823 energy(sigma->0) = -417.61065451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4720 total energy-change (2. order) :-0.2871718E-03 (-0.3129851E-06) number of electron 674.0000008 magnetization -0.0009421 augmentation part 200.1891577 magnetization 0.0003930 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.226078 electrons x Angstroem Tr[quadrupol] -14416.722442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001495 eV added-field ion interaction -14.801751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50577E-03 rms(broyden)= 0.50484E-03 rms(prec ) = 0.60710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2084 12.3551 9.0425 3.3244 2.5274 1.3779 1.3779 1.9917 1.8004 1.6806 1.6806 1.0851 0.9396 0.9396 0.8803 0.7573 0.7573 0.6144 0.5443 0.5443 0.6009 0.5430 0.1177 0.3988 0.3709 0.3581 0.3440 0.1646 0.1658 0.1697 0.1697 0.1964 0.3164 0.3069 0.2901 0.2280 0.2753 0.2731 0.2692 0.2371 0.2447 0.2406 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.84897919 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400887.54605454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48681940 PAW double counting = 61714.66510665 -60093.39477405 entropy T*S EENTRO = 0.00122306 eigenvalues EBANDS = -2493.11050309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61053482 eV energy without entropy = -417.61175789 energy(sigma->0) = -417.61094251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4133 total energy-change (2. order) :-0.2111653E-03 (-0.1667354E-06) number of electron 674.0000008 magnetization -0.0008477 augmentation part 200.1892456 magnetization 0.0002369 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.226757 electrons x Angstroem Tr[quadrupol] -14416.696174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001504 eV added-field ion interaction -15.522747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35531E-03 rms(broyden)= 0.35400E-03 rms(prec ) = 0.41577E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 12.4378 9.1050 3.4254 2.5034 1.3805 1.3805 1.9716 1.8363 1.8363 1.7070 1.0974 0.9465 0.9465 0.8122 0.8122 0.7515 0.7515 0.5626 0.5626 0.5988 0.5429 0.4367 0.3958 0.1330 0.3709 0.3536 0.3438 0.1646 0.1662 0.1697 0.1697 0.1965 0.3168 0.3056 0.2892 0.2249 0.2742 0.2742 0.2347 0.2371 0.2448 0.2564 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.12797421 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400887.74071322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48684291 PAW double counting = 61714.65902697 -60093.38890222 entropy T*S EENTRO = 0.00122375 eigenvalues EBANDS = -2492.19486694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61074599 eV energy without entropy = -417.61196974 energy(sigma->0) = -417.61115390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3510 total energy-change (2. order) :-0.7660787E-04 (-0.7418092E-07) number of electron 674.0000008 magnetization -0.0027683 augmentation part 200.1892523 magnetization -0.0018872 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.227190 electrons x Angstroem Tr[quadrupol] -14416.666760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction -16.230242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29132E-03 rms(broyden)= 0.28974E-03 rms(prec ) = 0.35036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2242 12.6402 9.4091 3.5931 2.4441 2.4441 1.9499 1.8909 1.3945 1.3945 1.4398 1.4398 1.0605 0.9125 0.9125 0.8670 0.7358 0.7358 0.6218 0.5517 0.5517 0.5962 0.5436 0.4009 0.1352 0.3854 0.3712 0.3493 0.3448 0.1646 0.1661 0.1696 0.1696 0.1962 0.2084 0.3173 0.3046 0.2894 0.2741 0.2687 0.2312 0.2370 0.2560 0.2515 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.42047311 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400887.87260048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48699995 PAW double counting = 61714.63363531 -60093.36332137 entropy T*S EENTRO = 0.00122397 eigenvalues EBANDS = -2491.35590166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61082260 eV energy without entropy = -417.61204657 energy(sigma->0) = -417.61123059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3815 total energy-change (2. order) :-0.1104737E-03 (-0.1026696E-06) number of electron 674.0000008 magnetization -0.0010094 augmentation part 200.1892676 magnetization 0.0001106 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.227798 electrons x Angstroem Tr[quadrupol] -14416.640917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001518 eV added-field ion interaction -16.953345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24596E-03 rms(broyden)= 0.24407E-03 rms(prec ) = 0.26739E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 11.8001 4.4465 4.4465 2.4892 2.4892 1.8186 1.4464 1.4464 1.5564 1.0714 1.0714 0.9825 0.8802 0.8136 0.8136 0.6132 0.6132 0.6415 0.6415 0.0893 0.4824 0.4610 0.3891 0.1779 0.1690 0.1651 0.1651 0.3678 0.3396 0.3396 0.2007 0.3173 0.3081 0.2291 0.2805 0.2375 0.2701 0.2670 0.2464 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.69736193 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400888.09686819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48722437 PAW double counting = 61714.58775208 -60093.31718610 entropy T*S EENTRO = 0.00122613 eigenvalues EBANDS = -2490.40911185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61093307 eV energy without entropy = -417.61215920 energy(sigma->0) = -417.61134178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.7497682E-04 (-0.8097262E-07) number of electron 674.0000008 magnetization -0.0011030 augmentation part 200.1892037 magnetization -0.0005240 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.228278 electrons x Angstroem Tr[quadrupol] -14416.611314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001525 eV added-field ion interaction -17.670196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21064E-03 rms(broyden)= 0.20845E-03 rms(prec ) = 0.25810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 11.8112 4.8718 4.8718 2.7130 2.3353 1.7996 1.7996 1.4622 1.4622 1.0479 1.0479 1.0049 0.9276 0.8346 0.8346 0.6172 0.6172 0.6857 0.6548 0.5422 0.4981 0.0939 0.1781 0.1690 0.1651 0.1651 0.3896 0.1988 0.3728 0.3705 0.3390 0.3390 0.3170 0.3072 0.2272 0.2374 0.2786 0.2700 0.2675 0.2458 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.98050537 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400888.25647963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48753951 PAW double counting = 61714.61425610 -60093.34375635 entropy T*S EENTRO = 0.00122285 eigenvalues EBANDS = -2489.53296447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61100805 eV energy without entropy = -417.61223090 energy(sigma->0) = -417.61141566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3391 total energy-change (2. order) :-0.4082252E-04 (-0.5321852E-07) number of electron 674.0000008 magnetization -0.0005305 augmentation part 200.1892045 magnetization -0.0000299 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.227520 electrons x Angstroem Tr[quadrupol] -14417.062462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001514 eV added-field ion interaction -8.786646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74629E-03 rms(broyden)= 0.74562E-03 rms(prec ) = 0.10915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 11.8630 5.0950 5.0950 2.8067 2.3407 1.7400 1.7400 1.8315 1.8315 1.2649 1.0396 1.0396 1.0012 0.8687 0.7716 0.6212 0.6212 0.6415 0.6415 0.0486 0.5920 0.5065 0.5065 0.1778 0.1690 0.1646 0.1646 0.3845 0.1980 0.3674 0.3582 0.3383 0.3383 0.3139 0.3079 0.2272 0.2785 0.2700 0.2678 0.2374 0.2456 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.86406517 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400888.33727191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48765312 PAW double counting = 61714.61284230 -60093.34238659 entropy T*S EENTRO = 0.00122976 eigenvalues EBANDS = -2498.33584928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61104887 eV energy without entropy = -417.61227862 energy(sigma->0) = -417.61145879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2406 total energy-change (2. order) :-0.1330047E-04 (-0.6398684E-08) number of electron 674.0000008 magnetization 0.0006726 augmentation part 200.1891912 magnetization 0.0010450 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.227375 electrons x Angstroem Tr[quadrupol] -14417.303565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001512 eV added-field ion interaction -4.032247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57580E-03 rms(broyden)= 0.57500E-03 rms(prec ) = 0.85053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 11.7958 5.7084 5.7084 2.8552 2.3548 1.9560 1.8527 1.6331 1.6331 1.5620 1.0567 1.0567 1.0112 0.8976 0.6905 0.6905 0.7445 0.6464 0.6464 0.0487 0.6141 0.5210 0.5210 0.1778 0.1690 0.1646 0.1646 0.3947 0.3838 0.3631 0.3631 0.1973 0.3411 0.3138 0.3138 0.3001 0.2197 0.2777 0.2702 0.2678 0.2372 0.2452 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61846604 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400888.33359989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48762662 PAW double counting = 61714.61421640 -60093.34381407 entropy T*S EENTRO = 0.00122793 eigenvalues EBANDS = -2503.09385376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61106217 eV energy without entropy = -417.61229010 energy(sigma->0) = -417.61147148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2469 total energy-change (2. order) :-0.8715615E-05 (-0.7095922E-08) number of electron 674.0000008 magnetization 0.0006726 augmentation part 200.1891912 magnetization 0.0010450 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.227737 electrons x Angstroem Tr[quadrupol] -14417.373539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001517 eV added-field ion interaction -2.679712 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97099575 Ewald energy TEWEN = 350946.48803525 -Hartree energ DENC = -400888.35527907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48766997 PAW double counting = 61714.61675132 -60093.34637405 entropy T*S EENTRO = 0.00122558 eigenvalues EBANDS = -2504.42472895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61107088 eV energy without entropy = -417.61229646 energy(sigma->0) = -417.61147941 -------------------------------------------------------------------------------------------------------- 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 -73.7873 2 -73.7851 3 -73.7918 4 -73.7781 5 -73.7862 6 -73.7636 7 -73.7831 8 -73.7816 9 -73.7729 10 -73.7807 11 -73.7831 12 -73.7855 13 -73.7701 14 -73.7800 15 -73.7813 16 -73.7655 17 -74.3073 18 -74.2998 19 -74.3105 20 -74.2999 21 -74.3025 22 -74.3028 23 -74.2975 24 -74.2826 25 -74.3059 26 -74.3111 27 -74.2982 28 -74.2901 29 -74.3159 30 -74.3111 31 -74.2801 32 -74.3142 33 -74.3191 34 -74.2924 35 -74.3333 36 -74.3089 37 -74.2984 38 -74.3078 39 -74.3042 40 -74.3057 41 -74.3039 42 -74.3207 43 -74.3132 44 -74.3004 45 -74.2969 46 -74.3075 47 -74.3104 48 -74.2974 49 -73.9267 50 -73.7665 51 -73.9944 52 -73.7801 53 -73.7930 54 -73.8085 55 -73.7940 56 -73.8182 57 -73.7767 58 -73.7900 59 -73.8039 60 -73.8053 61 -73.8234 62 -73.7806 63 -73.8271 64 -73.8191 65 -41.1990 66 -40.6982 67 -39.6997 68 -40.3265 69 -77.7149 70 -76.7336 71 -76.7210 72 -76.4972 73 -95.0046 E-fermi : -0.1365 XC(G=0): -5.1528 alpha+bet : -5.3878 Fermi energy: -0.1365243931 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5483 1.00000 2 -22.2057 1.00000 3 -21.1182 1.00000 4 -20.9104 1.00000 5 -10.7239 1.00000 6 -9.7421 1.00000 7 -9.7070 1.00000 8 -9.2934 1.00000 9 -8.3796 1.00000 10 -7.9114 1.00000 11 -7.9023 1.00000 12 -7.8996 1.00000 13 -7.8966 1.00000 14 -7.8952 1.00000 15 -7.8902 1.00000 16 -7.4161 1.00000 17 -7.2625 1.00000 18 -7.2109 1.00000 19 -6.9846 1.00000 20 -6.9711 1.00000 21 -6.9656 1.00000 22 -6.8949 1.00000 23 -6.8315 1.00000 24 -6.8248 1.00000 25 -6.8236 1.00000 26 -6.8197 1.00000 27 -6.8147 1.00000 28 -6.8061 1.00000 29 -6.8037 1.00000 30 -6.8003 1.00000 31 -6.7837 1.00000 32 -6.7009 1.00000 33 -6.6878 1.00000 34 -6.3685 1.00000 35 -6.3629 1.00000 36 -6.3595 1.00000 37 -6.0781 1.00000 38 -6.0695 1.00000 39 -6.0645 1.00000 40 -6.0629 1.00000 41 -6.0590 1.00000 42 -6.0572 1.00000 43 -6.0548 1.00000 44 -6.0544 1.00000 45 -6.0529 1.00000 46 -6.0521 1.00000 47 -6.0509 1.00000 48 -6.0491 1.00000 49 -6.0478 1.00000 50 -6.0456 1.00000 51 -6.0427 1.00000 52 -5.9608 1.00000 53 -5.9560 1.00000 54 -5.9543 1.00000 55 -5.9103 1.00000 56 -5.9054 1.00000 57 -5.8969 1.00000 58 -5.8897 1.00000 59 -5.8888 1.00000 60 -5.8864 1.00000 61 -5.7387 1.00000 62 -5.7130 1.00000 63 -5.7022 1.00000 64 -5.6999 1.00000 65 -5.6956 1.00000 66 -5.6935 1.00000 67 -5.5900 1.00000 68 -5.5762 1.00000 69 -5.5730 1.00000 70 -5.5710 1.00000 71 -5.5687 1.00000 72 -5.5674 1.00000 73 -5.4518 1.00000 74 -5.2321 1.00000 75 -5.2250 1.00000 76 -5.2236 1.00000 77 -5.2206 1.00000 78 -5.2185 1.00000 79 -5.2162 1.00000 80 -5.1380 1.00000 81 -5.1296 1.00000 82 -5.1262 1.00000 83 -5.0971 1.00000 84 -5.0631 1.00000 85 -5.0616 1.00000 86 -5.0590 1.00000 87 -5.0567 1.00000 88 -5.0273 1.00000 89 -5.0265 1.00000 90 -5.0212 1.00000 91 -5.0192 1.00000 92 -5.0151 1.00000 93 -5.0125 1.00000 94 -5.0052 1.00000 95 -4.7746 1.00000 96 -4.6329 1.00000 97 -4.6149 1.00000 98 -4.6117 1.00000 99 -4.6049 1.00000 100 -4.6015 1.00000 101 -4.5870 1.00000 102 -4.5670 1.00000 103 -4.5639 1.00000 104 -4.5612 1.00000 105 -4.5554 1.00000 106 -4.5525 1.00000 107 -4.5481 1.00000 108 -4.5468 1.00000 109 -4.5452 1.00000 110 -4.5419 1.00000 111 -4.5375 1.00000 112 -4.5309 1.00000 113 -4.4853 1.00000 114 -4.4197 1.00000 115 -4.4183 1.00000 116 -4.4163 1.00000 117 -4.4107 1.00000 118 -4.4070 1.00000 119 -4.3666 1.00000 120 -4.2223 1.00000 121 -4.1383 1.00000 122 -4.1334 1.00000 123 -4.1312 1.00000 124 -4.1225 1.00000 125 -4.1195 1.00000 126 -4.1173 1.00000 127 -4.1149 1.00000 128 -4.1116 1.00000 129 -4.0471 1.00000 130 -4.0433 1.00000 131 -4.0367 1.00000 132 -4.0045 1.00000 133 -3.9943 1.00000 134 -3.9739 1.00000 135 -3.9677 1.00000 136 -3.9654 1.00000 137 -3.9614 1.00000 138 -3.9589 1.00000 139 -3.9155 1.00000 140 -3.8640 1.00000 141 -3.8341 1.00000 142 -3.8277 1.00000 143 -3.8189 1.00000 144 -3.8180 1.00000 145 -3.8154 1.00000 146 -3.8050 1.00000 147 -3.8024 1.00000 148 -3.8004 1.00000 149 -3.7752 1.00000 150 -3.6911 1.00000 151 -3.6892 1.00000 152 -3.5963 1.00000 153 -3.5894 1.00000 154 -3.5868 1.00000 155 -3.5821 1.00000 156 -3.5745 1.00000 157 -3.5726 1.00000 158 -3.5006 1.00000 159 -3.4927 1.00000 160 -3.4884 1.00000 161 -3.3509 1.00000 162 -3.3390 1.00000 163 -3.3374 1.00000 164 -3.3355 1.00000 165 -3.3332 1.00000 166 -3.3248 1.00000 167 -3.2633 1.00000 168 -3.2559 1.00000 169 -3.2420 1.00000 170 -3.2397 1.00000 171 -3.2266 1.00000 172 -3.2257 1.00000 173 -3.2179 1.00000 174 -3.2147 1.00000 175 -3.1889 1.00000 176 -3.1724 1.00000 177 -3.1682 1.00000 178 -3.1506 1.00000 179 -3.1458 1.00000 180 -3.1412 1.00000 181 -3.1386 1.00000 182 -3.1371 1.00000 183 -3.1355 1.00000 184 -3.1338 1.00000 185 -3.1316 1.00000 186 -3.1293 1.00000 187 -3.1257 1.00000 188 -3.1254 1.00000 189 -3.1236 1.00000 190 -3.1224 1.00000 191 -3.1209 1.00000 192 -3.1159 1.00000 193 -3.1132 1.00000 194 -3.1091 1.00000 195 -3.0888 1.00000 196 -3.0078 1.00000 197 -3.0042 1.00000 198 -2.9998 1.00000 199 -2.9974 1.00000 200 -2.9925 1.00000 201 -2.9896 1.00000 202 -2.9567 1.00000 203 -2.9498 1.00000 204 -2.9407 1.00000 205 -2.9281 1.00000 206 -2.9246 1.00000 207 -2.9121 1.00000 208 -2.8716 1.00000 209 -2.8518 1.00000 210 -2.8439 1.00000 211 -2.8417 1.00000 212 -2.8223 1.00000 213 -2.8181 1.00000 214 -2.8128 1.00000 215 -2.8030 1.00000 216 -2.7973 1.00000 217 -2.7329 1.00000 218 -2.6551 1.00000 219 -2.4367 1.00000 220 -2.4321 1.00000 221 -2.4291 1.00000 222 -2.4260 1.00000 223 -2.4231 1.00000 224 -2.4171 1.00000 225 -2.3679 1.00000 226 -2.3632 1.00000 227 -2.3627 1.00000 228 -2.3595 1.00000 229 -2.3570 1.00000 230 -2.3544 1.00000 231 -2.3099 1.00000 232 -2.3051 1.00000 233 -2.3002 1.00000 234 -2.2484 1.00000 235 -2.2404 1.00000 236 -2.2224 1.00000 237 -2.1640 1.00000 238 -2.1606 1.00000 239 -2.1593 1.00000 240 -2.1518 1.00000 241 -2.1512 1.00000 242 -2.1369 1.00000 243 -2.0764 1.00000 244 -2.0732 1.00000 245 -2.0710 1.00000 246 -2.0685 1.00000 247 -2.0420 1.00000 248 -1.9680 1.00000 249 -1.7944 1.00000 250 -1.7858 1.00000 251 -1.7802 1.00000 252 -1.7636 1.00000 253 -1.7617 1.00000 254 -1.7595 1.00000 255 -1.7242 1.00000 256 -1.7133 1.00000 257 -1.7083 1.00000 258 -1.6931 1.00000 259 -1.6881 1.00000 260 -1.6859 1.00000 261 -1.6825 1.00000 262 -1.6765 1.00000 263 -1.6552 1.00000 264 -1.6533 1.00000 265 -1.6504 1.00000 266 -1.6469 1.00000 267 -1.6442 1.00000 268 -1.6387 1.00000 269 -1.4885 1.00000 270 -1.4848 1.00000 271 -1.4824 1.00000 272 -1.4702 1.00000 273 -1.4618 1.00000 274 -1.4580 1.00000 275 -1.4285 1.00000 276 -1.4235 1.00000 277 -1.4130 1.00000 278 -1.4084 1.00000 279 -1.3962 1.00000 280 -1.3771 1.00000 281 -1.3604 1.00000 282 -1.3573 1.00000 283 -1.3546 1.00000 284 -1.3475 1.00000 285 -1.3284 1.00000 286 -1.3212 1.00000 287 -1.3072 1.00000 288 -1.2102 1.00000 289 -1.2058 1.00000 290 -1.1949 1.00000 291 -1.1915 1.00000 292 -1.1897 1.00000 293 -1.1848 1.00000 294 -1.1754 1.00000 295 -1.0917 1.00000 296 -1.0851 1.00000 297 -1.0800 1.00000 298 -0.9074 1.00000 299 -0.9007 1.00000 300 -0.8616 1.00000 301 -0.6956 1.00000 302 -0.6879 1.00000 303 -0.6762 1.00000 304 -0.6705 1.00000 305 -0.6672 1.00000 306 -0.6652 1.00000 307 -0.6139 1.00000 308 -0.6100 1.00000 309 -0.5725 1.00000 310 -0.4828 1.00000 311 -0.4748 1.00000 312 -0.4714 1.00000 313 -0.4661 1.00000 314 -0.4442 1.00000 315 -0.4094 1.00000 316 -0.3608 1.00000 317 -0.3489 1.00000 318 -0.3051 1.00001 319 -0.2729 1.00039 320 -0.2697 1.00054 321 -0.2657 1.00079 322 -0.1648 0.90416 323 -0.1573 0.81994 324 -0.1124 0.14005 325 -0.1098 0.11171 326 -0.1002 0.03117 327 -0.0974 0.01479 328 -0.0963 0.00875 329 -0.0931 -0.00537 330 -0.0909 -0.01338 331 -0.0889 -0.01935 332 -0.0868 -0.02448 333 -0.0862 -0.02571 334 -0.0796 -0.03415 335 -0.0652 -0.03080 336 -0.0375 -0.00852 337 -0.0359 -0.00766 338 -0.0334 -0.00648 339 0.0998 -0.00000 340 0.1177 -0.00000 341 0.1235 -0.00000 342 0.1281 -0.00000 343 0.1429 -0.00000 344 0.1455 -0.00000 345 0.1459 -0.00000 346 0.1545 -0.00000 347 0.1596 -0.00000 348 0.1628 -0.00000 349 0.1642 -0.00000 350 0.1682 -0.00000 351 0.1712 -0.00000 352 0.1960 -0.00000 353 0.2776 -0.00000 354 0.4307 -0.00000 355 0.4373 -0.00000 356 0.4452 -0.00000 357 0.4786 -0.00000 358 0.4791 -0.00000 359 0.4800 -0.00000 360 0.5486 -0.00000 361 0.7888 -0.00000 362 0.8039 -0.00000 363 0.8156 -0.00000 364 0.8618 -0.00000 365 1.9256 0.00000 366 1.9280 0.00000 367 1.9307 0.00000 368 1.9319 0.00000 369 1.9323 0.00000 370 1.9335 0.00000 371 2.1842 0.00000 372 2.1986 0.00000 373 2.2233 0.00000 374 2.2353 0.00000 375 2.2449 0.00000 376 2.2595 0.00000 377 2.2645 0.00000 378 2.2729 0.00000 379 2.4005 0.00000 380 2.4515 0.00000 381 2.4572 0.00000 382 2.4628 0.00000 383 2.4671 0.00000 384 2.4796 0.00000 385 2.5147 0.00000 386 2.5961 0.00000 387 2.6038 0.00000 388 2.6243 0.00000 389 2.9359 0.00000 390 2.9397 0.00000 391 2.9528 0.00000 392 3.5351 0.00000 393 3.5595 0.00000 394 3.5674 0.00000 395 3.5782 0.00000 396 3.6135 0.00000 397 3.6619 0.00000 398 4.1995 0.00000 399 4.3770 0.00000 400 4.4104 0.00000 401 4.5271 0.00000 402 4.5480 0.00000 403 4.6291 0.00000 404 4.7366 0.00000 405 5.0191 0.00000 406 5.1750 0.00000 407 5.2059 0.00000 408 5.3255 0.00000 409 5.3945 0.00000 410 5.4108 0.00000 411 5.4395 0.00000 412 5.4656 0.00000 413 5.5053 0.00000 414 5.5414 0.00000 415 5.7157 0.00000 416 5.8150 0.00000 417 5.8789 0.00000 418 5.9255 0.00000 419 5.9320 0.00000 420 5.9571 0.00000 421 6.0281 0.00000 422 6.0802 0.00000 423 6.1004 0.00000 424 6.2738 0.00000 425 6.2998 0.00000 426 6.3953 0.00000 427 6.4328 0.00000 428 6.4512 0.00000 429 6.5171 0.00000 430 6.5378 0.00000 431 6.6036 0.00000 432 6.7384 0.00000 433 6.7722 0.00000 434 6.7919 0.00000 435 6.8239 0.00000 436 6.8631 0.00000 437 6.9190 0.00000 438 7.0571 0.00000 439 7.1219 0.00000 440 7.1872 0.00000 441 7.2109 0.00000 442 7.2367 0.00000 443 7.2454 0.00000 444 7.2689 0.00000 445 7.2887 0.00000 446 7.3212 0.00000 447 7.3882 0.00000 448 7.4467 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.5482 1.00000 2 -22.2056 1.00000 3 -21.1180 1.00000 4 -20.9103 1.00000 5 -10.7239 1.00000 6 -9.7102 1.00000 7 -9.4953 1.00000 8 -9.2930 1.00000 9 -8.8156 1.00000 10 -8.2081 1.00000 11 -8.2029 1.00000 12 -8.1396 1.00000 13 -7.5148 1.00000 14 -7.3997 1.00000 15 -7.3148 1.00000 16 -7.3113 1.00000 17 -7.1850 1.00000 18 -7.0297 1.00000 19 -6.9858 1.00000 20 -6.9801 1.00000 21 -6.9740 1.00000 22 -6.9707 1.00000 23 -6.8801 1.00000 24 -6.7991 1.00000 25 -6.7877 1.00000 26 -6.7412 1.00000 27 -6.7035 1.00000 28 -6.6889 1.00000 29 -6.6408 1.00000 30 -6.6380 1.00000 31 -6.6033 1.00000 32 -6.5746 1.00000 33 -6.5714 1.00000 34 -6.4744 1.00000 35 -6.4664 1.00000 36 -6.4383 1.00000 37 -6.3603 1.00000 38 -6.3563 1.00000 39 -6.3447 1.00000 40 -6.2529 1.00000 41 -6.2395 1.00000 42 -6.2376 1.00000 43 -6.2135 1.00000 44 -6.2102 1.00000 45 -6.1095 1.00000 46 -6.1001 1.00000 47 -6.0871 1.00000 48 -6.0502 1.00000 49 -6.0030 1.00000 50 -5.9966 1.00000 51 -5.9320 1.00000 52 -5.9280 1.00000 53 -5.9084 1.00000 54 -5.8998 1.00000 55 -5.8818 1.00000 56 -5.8780 1.00000 57 -5.8643 1.00000 58 -5.8503 1.00000 59 -5.8403 1.00000 60 -5.8361 1.00000 61 -5.8313 1.00000 62 -5.8268 1.00000 63 -5.8215 1.00000 64 -5.8190 1.00000 65 -5.7439 1.00000 66 -5.7395 1.00000 67 -5.6760 1.00000 68 -5.6647 1.00000 69 -5.6134 1.00000 70 -5.6029 1.00000 71 -5.5715 1.00000 72 -5.5263 1.00000 73 -5.4931 1.00000 74 -5.4801 1.00000 75 -5.4778 1.00000 76 -5.4128 1.00000 77 -5.4077 1.00000 78 -5.3714 1.00000 79 -5.2880 1.00000 80 -5.2841 1.00000 81 -5.1781 1.00000 82 -5.1692 1.00000 83 -5.1090 1.00000 84 -5.1041 1.00000 85 -5.0699 1.00000 86 -5.0580 1.00000 87 -5.0458 1.00000 88 -4.9653 1.00000 89 -4.9567 1.00000 90 -4.9415 1.00000 91 -4.9315 1.00000 92 -4.9074 1.00000 93 -4.8870 1.00000 94 -4.8752 1.00000 95 -4.8650 1.00000 96 -4.8301 1.00000 97 -4.7830 1.00000 98 -4.7650 1.00000 99 -4.7472 1.00000 100 -4.7073 1.00000 101 -4.6944 1.00000 102 -4.6633 1.00000 103 -4.6573 1.00000 104 -4.6321 1.00000 105 -4.6235 1.00000 106 -4.5952 1.00000 107 -4.5765 1.00000 108 -4.5610 1.00000 109 -4.5140 1.00000 110 -4.4987 1.00000 111 -4.4766 1.00000 112 -4.4607 1.00000 113 -4.4408 1.00000 114 -4.4354 1.00000 115 -4.3891 1.00000 116 -4.3833 1.00000 117 -4.3434 1.00000 118 -4.2759 1.00000 119 -4.2494 1.00000 120 -4.2462 1.00000 121 -4.2091 1.00000 122 -4.2070 1.00000 123 -4.1457 1.00000 124 -4.1341 1.00000 125 -4.1076 1.00000 126 -4.0574 1.00000 127 -4.0469 1.00000 128 -4.0461 1.00000 129 -4.0368 1.00000 130 -4.0122 1.00000 131 -3.9737 1.00000 132 -3.9428 1.00000 133 -3.9406 1.00000 134 -3.9383 1.00000 135 -3.9324 1.00000 136 -3.9133 1.00000 137 -3.8902 1.00000 138 -3.8753 1.00000 139 -3.8710 1.00000 140 -3.8593 1.00000 141 -3.8410 1.00000 142 -3.8288 1.00000 143 -3.8132 1.00000 144 -3.8063 1.00000 145 -3.7705 1.00000 146 -3.7642 1.00000 147 -3.7197 1.00000 148 -3.6588 1.00000 149 -3.6452 1.00000 150 -3.6398 1.00000 151 -3.6316 1.00000 152 -3.6238 1.00000 153 -3.6190 1.00000 154 -3.5998 1.00000 155 -3.5627 1.00000 156 -3.5501 1.00000 157 -3.5350 1.00000 158 -3.5113 1.00000 159 -3.5053 1.00000 160 -3.4824 1.00000 161 -3.4717 1.00000 162 -3.4392 1.00000 163 -3.4350 1.00000 164 -3.4303 1.00000 165 -3.4220 1.00000 166 -3.4125 1.00000 167 -3.4068 1.00000 168 -3.3806 1.00000 169 -3.3691 1.00000 170 -3.3654 1.00000 171 -3.3166 1.00000 172 -3.3090 1.00000 173 -3.3061 1.00000 174 -3.2884 1.00000 175 -3.2740 1.00000 176 -3.2637 1.00000 177 -3.2535 1.00000 178 -3.2418 1.00000 179 -3.2318 1.00000 180 -3.2270 1.00000 181 -3.2130 1.00000 182 -3.1885 1.00000 183 -3.1784 1.00000 184 -3.1516 1.00000 185 -3.1446 1.00000 186 -3.1304 1.00000 187 -3.1142 1.00000 188 -3.1078 1.00000 189 -3.0922 1.00000 190 -3.0902 1.00000 191 -3.0795 1.00000 192 -3.0700 1.00000 193 -3.0656 1.00000 194 -3.0626 1.00000 195 -3.0428 1.00000 196 -3.0357 1.00000 197 -3.0299 1.00000 198 -3.0223 1.00000 199 -2.9705 1.00000 200 -2.9624 1.00000 201 -2.8925 1.00000 202 -2.8729 1.00000 203 -2.8436 1.00000 204 -2.8012 1.00000 205 -2.7940 1.00000 206 -2.7845 1.00000 207 -2.7634 1.00000 208 -2.7559 1.00000 209 -2.7477 1.00000 210 -2.7133 1.00000 211 -2.6612 1.00000 212 -2.6479 1.00000 213 -2.6436 1.00000 214 -2.6389 1.00000 215 -2.6234 1.00000 216 -2.4994 1.00000 217 -2.4868 1.00000 218 -2.4788 1.00000 219 -2.4730 1.00000 220 -2.4484 1.00000 221 -2.4342 1.00000 222 -2.3261 1.00000 223 -2.3158 1.00000 224 -2.3133 1.00000 225 -2.3045 1.00000 226 -2.3022 1.00000 227 -2.2977 1.00000 228 -2.2927 1.00000 229 -2.2905 1.00000 230 -2.2742 1.00000 231 -2.2724 1.00000 232 -2.2620 1.00000 233 -2.2302 1.00000 234 -2.2129 1.00000 235 -2.2029 1.00000 236 -2.1903 1.00000 237 -2.1847 1.00000 238 -2.1092 1.00000 239 -2.1053 1.00000 240 -2.0936 1.00000 241 -2.0840 1.00000 242 -2.0517 1.00000 243 -2.0367 1.00000 244 -2.0154 1.00000 245 -1.9728 1.00000 246 -1.9242 1.00000 247 -1.9000 1.00000 248 -1.8852 1.00000 249 -1.8615 1.00000 250 -1.8504 1.00000 251 -1.8282 1.00000 252 -1.8222 1.00000 253 -1.7499 1.00000 254 -1.7315 1.00000 255 -1.7183 1.00000 256 -1.7011 1.00000 257 -1.6469 1.00000 258 -1.6379 1.00000 259 -1.5628 1.00000 260 -1.5369 1.00000 261 -1.5336 1.00000 262 -1.5185 1.00000 263 -1.5109 1.00000 264 -1.4993 1.00000 265 -1.4928 1.00000 266 -1.4525 1.00000 267 -1.4436 1.00000 268 -1.3638 1.00000 269 -1.3522 1.00000 270 -1.3314 1.00000 271 -1.3291 1.00000 272 -1.3202 1.00000 273 -1.3041 1.00000 274 -1.2787 1.00000 275 -1.2650 1.00000 276 -1.2508 1.00000 277 -1.2429 1.00000 278 -1.2376 1.00000 279 -1.2326 1.00000 280 -1.2281 1.00000 281 -1.2037 1.00000 282 -1.1931 1.00000 283 -1.1823 1.00000 284 -1.1606 1.00000 285 -1.1394 1.00000 286 -1.1302 1.00000 287 -1.1136 1.00000 288 -1.0843 1.00000 289 -1.0701 1.00000 290 -1.0371 1.00000 291 -1.0311 1.00000 292 -0.9891 1.00000 293 -0.9752 1.00000 294 -0.9730 1.00000 295 -0.9702 1.00000 296 -0.9561 1.00000 297 -0.9221 1.00000 298 -0.8181 1.00000 299 -0.8057 1.00000 300 -0.7766 1.00000 301 -0.7619 1.00000 302 -0.7528 1.00000 303 -0.7472 1.00000 304 -0.7301 1.00000 305 -0.7008 1.00000 306 -0.6847 1.00000 307 -0.6444 1.00000 308 -0.6330 1.00000 309 -0.6178 1.00000 310 -0.5812 1.00000 311 -0.5685 1.00000 312 -0.5635 1.00000 313 -0.5505 1.00000 314 -0.5158 1.00000 315 -0.5016 1.00000 316 -0.4987 1.00000 317 -0.4578 1.00000 318 -0.4500 1.00000 319 -0.4437 1.00000 320 -0.4189 1.00000 321 -0.3909 1.00000 322 -0.3828 1.00000 323 -0.3490 1.00000 324 -0.3412 1.00000 325 -0.3260 1.00000 326 -0.3197 1.00000 327 -0.3153 1.00000 328 -0.3050 1.00001 329 -0.3012 1.00002 330 -0.2702 1.00052 331 -0.2669 1.00071 332 -0.2590 1.00144 333 -0.2537 1.00227 334 -0.2438 1.00485 335 -0.2399 1.00637 336 -0.2003 1.03509 337 -0.1534 0.76794 338 -0.1294 0.38004 339 -0.1232 0.28251 340 -0.1145 0.16391 341 -0.0716 -0.03472 342 -0.0638 -0.02966 343 -0.0580 -0.02442 344 -0.0573 -0.02376 345 -0.0510 -0.01809 346 -0.0469 -0.01476 347 -0.0228 -0.00300 348 -0.0199 -0.00238 349 0.0998 -0.00000 350 0.1328 -0.00000 351 0.1341 -0.00000 352 0.1713 -0.00000 353 0.1764 -0.00000 354 0.1987 -0.00000 355 0.2056 -0.00000 356 0.2114 -0.00000 357 0.4011 -0.00000 358 0.5183 -0.00000 359 0.5381 -0.00000 360 0.5400 -0.00000 361 0.6357 -0.00000 362 0.6767 -0.00000 363 0.7161 -0.00000 364 0.7210 -0.00000 365 0.7579 -0.00000 366 0.8556 -0.00000 367 1.3475 0.00000 368 1.4730 0.00000 369 1.4800 0.00000 370 1.5490 0.00000 371 1.6441 0.00000 372 1.7461 0.00000 373 1.7910 0.00000 374 1.8463 0.00000 375 1.8481 0.00000 376 1.9357 0.00000 377 2.0381 0.00000 378 2.1687 0.00000 379 2.1805 0.00000 380 2.3513 0.00000 381 2.3623 0.00000 382 2.8074 0.00000 383 2.8403 0.00000 384 2.8578 0.00000 385 2.8878 0.00000 386 3.0332 0.00000 387 3.1451 0.00000 388 3.3912 0.00000 389 3.3936 0.00000 390 3.4238 0.00000 391 3.4460 0.00000 392 3.8282 0.00000 393 3.8703 0.00000 394 3.9563 0.00000 395 4.0338 0.00000 396 4.1060 0.00000 397 4.1666 0.00000 398 4.1921 0.00000 399 4.3139 0.00000 400 4.3329 0.00000 401 4.6156 0.00000 402 4.9237 0.00000 403 5.0968 0.00000 404 5.1206 0.00000 405 5.1253 0.00000 406 5.1869 0.00000 407 5.2646 0.00000 408 5.3346 0.00000 409 5.4029 0.00000 410 5.4426 0.00000 411 5.5208 0.00000 412 5.5632 0.00000 413 5.5994 0.00000 414 5.6951 0.00000 415 5.7847 0.00000 416 5.8150 0.00000 417 5.8675 0.00000 418 5.8897 0.00000 419 5.9137 0.00000 420 6.0031 0.00000 421 6.0392 0.00000 422 6.0551 0.00000 423 6.0596 0.00000 424 6.0711 0.00000 425 6.0813 0.00000 426 6.1254 0.00000 427 6.1853 0.00000 428 6.2127 0.00000 429 6.2841 0.00000 430 6.3993 0.00000 431 6.4811 0.00000 432 6.5135 0.00000 433 6.5476 0.00000 434 6.6736 0.00000 435 6.7623 0.00000 436 6.7984 0.00000 437 6.8230 0.00000 438 6.8363 0.00000 439 6.8552 0.00000 440 6.8657 0.00000 441 6.8707 0.00000 442 6.9237 0.00000 443 6.9668 0.00000 444 7.0173 0.00000 445 7.0445 0.00000 446 7.0873 0.00000 447 7.2041 0.00000 448 7.2721 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5482 1.00000 2 -22.2056 1.00000 3 -21.1180 1.00000 4 -20.9104 1.00000 5 -10.7238 1.00000 6 -9.7102 1.00000 7 -9.4952 1.00000 8 -9.2930 1.00000 9 -8.8157 1.00000 10 -8.2081 1.00000 11 -8.2027 1.00000 12 -8.1397 1.00000 13 -7.5127 1.00000 14 -7.4026 1.00000 15 -7.3136 1.00000 16 -7.3115 1.00000 17 -7.1871 1.00000 18 -7.0291 1.00000 19 -6.9934 1.00000 20 -6.9822 1.00000 21 -6.9758 1.00000 22 -6.9687 1.00000 23 -6.8633 1.00000 24 -6.7995 1.00000 25 -6.7916 1.00000 26 -6.7413 1.00000 27 -6.7024 1.00000 28 -6.6886 1.00000 29 -6.6428 1.00000 30 -6.6362 1.00000 31 -6.6012 1.00000 32 -6.5746 1.00000 33 -6.5719 1.00000 34 -6.4758 1.00000 35 -6.4682 1.00000 36 -6.4409 1.00000 37 -6.3605 1.00000 38 -6.3567 1.00000 39 -6.3472 1.00000 40 -6.2539 1.00000 41 -6.2405 1.00000 42 -6.2360 1.00000 43 -6.2141 1.00000 44 -6.2079 1.00000 45 -6.1096 1.00000 46 -6.1008 1.00000 47 -6.0888 1.00000 48 -6.0490 1.00000 49 -5.9986 1.00000 50 -5.9960 1.00000 51 -5.9357 1.00000 52 -5.9269 1.00000 53 -5.9053 1.00000 54 -5.9004 1.00000 55 -5.8827 1.00000 56 -5.8770 1.00000 57 -5.8654 1.00000 58 -5.8507 1.00000 59 -5.8382 1.00000 60 -5.8352 1.00000 61 -5.8285 1.00000 62 -5.8263 1.00000 63 -5.8227 1.00000 64 -5.8184 1.00000 65 -5.7463 1.00000 66 -5.7379 1.00000 67 -5.6759 1.00000 68 -5.6656 1.00000 69 -5.6150 1.00000 70 -5.6010 1.00000 71 -5.5714 1.00000 72 -5.5306 1.00000 73 -5.4927 1.00000 74 -5.4783 1.00000 75 -5.4767 1.00000 76 -5.4129 1.00000 77 -5.4088 1.00000 78 -5.3688 1.00000 79 -5.2895 1.00000 80 -5.2870 1.00000 81 -5.1744 1.00000 82 -5.1726 1.00000 83 -5.1115 1.00000 84 -5.1018 1.00000 85 -5.0656 1.00000 86 -5.0564 1.00000 87 -5.0491 1.00000 88 -4.9696 1.00000 89 -4.9592 1.00000 90 -4.9438 1.00000 91 -4.9328 1.00000 92 -4.9002 1.00000 93 -4.8883 1.00000 94 -4.8684 1.00000 95 -4.8603 1.00000 96 -4.8421 1.00000 97 -4.7835 1.00000 98 -4.7687 1.00000 99 -4.7378 1.00000 100 -4.7090 1.00000 101 -4.6891 1.00000 102 -4.6610 1.00000 103 -4.6580 1.00000 104 -4.6321 1.00000 105 -4.6277 1.00000 106 -4.5985 1.00000 107 -4.5878 1.00000 108 -4.5544 1.00000 109 -4.5098 1.00000 110 -4.5026 1.00000 111 -4.4790 1.00000 112 -4.4697 1.00000 113 -4.4438 1.00000 114 -4.4323 1.00000 115 -4.3886 1.00000 116 -4.3809 1.00000 117 -4.3396 1.00000 118 -4.2674 1.00000 119 -4.2499 1.00000 120 -4.2444 1.00000 121 -4.2185 1.00000 122 -4.2027 1.00000 123 -4.1604 1.00000 124 -4.1334 1.00000 125 -4.0892 1.00000 126 -4.0577 1.00000 127 -4.0473 1.00000 128 -4.0417 1.00000 129 -4.0160 1.00000 130 -4.0126 1.00000 131 -3.9880 1.00000 132 -3.9451 1.00000 133 -3.9408 1.00000 134 -3.9378 1.00000 135 -3.9314 1.00000 136 -3.9217 1.00000 137 -3.8895 1.00000 138 -3.8807 1.00000 139 -3.8698 1.00000 140 -3.8598 1.00000 141 -3.8436 1.00000 142 -3.8250 1.00000 143 -3.8153 1.00000 144 -3.7948 1.00000 145 -3.7656 1.00000 146 -3.7443 1.00000 147 -3.7285 1.00000 148 -3.6550 1.00000 149 -3.6438 1.00000 150 -3.6372 1.00000 151 -3.6306 1.00000 152 -3.6235 1.00000 153 -3.6195 1.00000 154 -3.5985 1.00000 155 -3.5609 1.00000 156 -3.5511 1.00000 157 -3.5353 1.00000 158 -3.5117 1.00000 159 -3.5065 1.00000 160 -3.4805 1.00000 161 -3.4750 1.00000 162 -3.4452 1.00000 163 -3.4354 1.00000 164 -3.4324 1.00000 165 -3.4217 1.00000 166 -3.4170 1.00000 167 -3.4021 1.00000 168 -3.3850 1.00000 169 -3.3768 1.00000 170 -3.3683 1.00000 171 -3.3181 1.00000 172 -3.3092 1.00000 173 -3.2954 1.00000 174 -3.2871 1.00000 175 -3.2829 1.00000 176 -3.2687 1.00000 177 -3.2524 1.00000 178 -3.2491 1.00000 179 -3.2339 1.00000 180 -3.2273 1.00000 181 -3.2216 1.00000 182 -3.1892 1.00000 183 -3.1720 1.00000 184 -3.1572 1.00000 185 -3.1458 1.00000 186 -3.1257 1.00000 187 -3.1218 1.00000 188 -3.1086 1.00000 189 -3.0910 1.00000 190 -3.0889 1.00000 191 -3.0739 1.00000 192 -3.0715 1.00000 193 -3.0633 1.00000 194 -3.0578 1.00000 195 -3.0428 1.00000 196 -3.0373 1.00000 197 -3.0317 1.00000 198 -3.0205 1.00000 199 -2.9751 1.00000 200 -2.9622 1.00000 201 -2.8852 1.00000 202 -2.8650 1.00000 203 -2.8596 1.00000 204 -2.8156 1.00000 205 -2.7918 1.00000 206 -2.7763 1.00000 207 -2.7698 1.00000 208 -2.7559 1.00000 209 -2.7394 1.00000 210 -2.7095 1.00000 211 -2.6600 1.00000 212 -2.6454 1.00000 213 -2.6405 1.00000 214 -2.6343 1.00000 215 -2.6176 1.00000 216 -2.4976 1.00000 217 -2.4882 1.00000 218 -2.4793 1.00000 219 -2.4750 1.00000 220 -2.4584 1.00000 221 -2.4400 1.00000 222 -2.3230 1.00000 223 -2.3191 1.00000 224 -2.3125 1.00000 225 -2.3091 1.00000 226 -2.3026 1.00000 227 -2.3011 1.00000 228 -2.2946 1.00000 229 -2.2893 1.00000 230 -2.2790 1.00000 231 -2.2717 1.00000 232 -2.2561 1.00000 233 -2.2312 1.00000 234 -2.2131 1.00000 235 -2.1982 1.00000 236 -2.1910 1.00000 237 -2.1819 1.00000 238 -2.1079 1.00000 239 -2.0999 1.00000 240 -2.0967 1.00000 241 -2.0917 1.00000 242 -2.0474 1.00000 243 -2.0337 1.00000 244 -2.0122 1.00000 245 -1.9611 1.00000 246 -1.9260 1.00000 247 -1.8996 1.00000 248 -1.8939 1.00000 249 -1.8607 1.00000 250 -1.8475 1.00000 251 -1.8293 1.00000 252 -1.8201 1.00000 253 -1.7454 1.00000 254 -1.7401 1.00000 255 -1.7200 1.00000 256 -1.7037 1.00000 257 -1.6430 1.00000 258 -1.6399 1.00000 259 -1.5567 1.00000 260 -1.5425 1.00000 261 -1.5339 1.00000 262 -1.5168 1.00000 263 -1.5058 1.00000 264 -1.4966 1.00000 265 -1.4935 1.00000 266 -1.4538 1.00000 267 -1.4447 1.00000 268 -1.3642 1.00000 269 -1.3497 1.00000 270 -1.3330 1.00000 271 -1.3273 1.00000 272 -1.3191 1.00000 273 -1.3059 1.00000 274 -1.2769 1.00000 275 -1.2713 1.00000 276 -1.2540 1.00000 277 -1.2483 1.00000 278 -1.2394 1.00000 279 -1.2326 1.00000 280 -1.2269 1.00000 281 -1.2033 1.00000 282 -1.1952 1.00000 283 -1.1834 1.00000 284 -1.1617 1.00000 285 -1.1391 1.00000 286 -1.1298 1.00000 287 -1.1148 1.00000 288 -1.0862 1.00000 289 -1.0601 1.00000 290 -1.0363 1.00000 291 -1.0307 1.00000 292 -0.9888 1.00000 293 -0.9752 1.00000 294 -0.9730 1.00000 295 -0.9695 1.00000 296 -0.9559 1.00000 297 -0.9295 1.00000 298 -0.8194 1.00000 299 -0.8062 1.00000 300 -0.7757 1.00000 301 -0.7631 1.00000 302 -0.7506 1.00000 303 -0.7466 1.00000 304 -0.7279 1.00000 305 -0.7025 1.00000 306 -0.6798 1.00000 307 -0.6473 1.00000 308 -0.6347 1.00000 309 -0.6169 1.00000 310 -0.5804 1.00000 311 -0.5669 1.00000 312 -0.5632 1.00000 313 -0.5495 1.00000 314 -0.5162 1.00000 315 -0.5011 1.00000 316 -0.4956 1.00000 317 -0.4573 1.00000 318 -0.4496 1.00000 319 -0.4429 1.00000 320 -0.4219 1.00000 321 -0.3890 1.00000 322 -0.3835 1.00000 323 -0.3522 1.00000 324 -0.3450 1.00000 325 -0.3240 1.00000 326 -0.3212 1.00000 327 -0.3121 1.00000 328 -0.3043 1.00001 329 -0.3029 1.00001 330 -0.2709 1.00048 331 -0.2658 1.00079 332 -0.2574 1.00165 333 -0.2566 1.00178 334 -0.2424 1.00536 335 -0.2354 1.00858 336 -0.1934 1.03413 337 -0.1511 0.73534 338 -0.1268 0.33820 339 -0.1223 0.26990 340 -0.1124 0.14010 341 -0.0711 -0.03448 342 -0.0639 -0.02974 343 -0.0591 -0.02544 344 -0.0555 -0.02210 345 -0.0519 -0.01886 346 -0.0489 -0.01630 347 -0.0230 -0.00303 348 -0.0200 -0.00239 349 0.0991 -0.00000 350 0.1271 -0.00000 351 0.1345 -0.00000 352 0.1711 -0.00000 353 0.1753 -0.00000 354 0.1981 -0.00000 355 0.2061 -0.00000 356 0.2117 -0.00000 357 0.4023 -0.00000 358 0.5183 -0.00000 359 0.5373 -0.00000 360 0.5398 -0.00000 361 0.6364 -0.00000 362 0.6764 -0.00000 363 0.7164 -0.00000 364 0.7238 -0.00000 365 0.7653 -0.00000 366 0.8520 -0.00000 367 1.3451 0.00000 368 1.4723 0.00000 369 1.4798 0.00000 370 1.5522 0.00000 371 1.6413 0.00000 372 1.7464 0.00000 373 1.7890 0.00000 374 1.8458 0.00000 375 1.8479 0.00000 376 1.9357 0.00000 377 2.0432 0.00000 378 2.1698 0.00000 379 2.1761 0.00000 380 2.3515 0.00000 381 2.3575 0.00000 382 2.8103 0.00000 383 2.8395 0.00000 384 2.8542 0.00000 385 2.8900 0.00000 386 3.0358 0.00000 387 3.1323 0.00000 388 3.3921 0.00000 389 3.3934 0.00000 390 3.4238 0.00000 391 3.4414 0.00000 392 3.8302 0.00000 393 3.8595 0.00000 394 3.9837 0.00000 395 4.0233 0.00000 396 4.0987 0.00000 397 4.1639 0.00000 398 4.2029 0.00000 399 4.3160 0.00000 400 4.3340 0.00000 401 4.6297 0.00000 402 4.9259 0.00000 403 5.0320 0.00000 404 5.1204 0.00000 405 5.1254 0.00000 406 5.2265 0.00000 407 5.2694 0.00000 408 5.3260 0.00000 409 5.3829 0.00000 410 5.4597 0.00000 411 5.5317 0.00000 412 5.5809 0.00000 413 5.6100 0.00000 414 5.7262 0.00000 415 5.7764 0.00000 416 5.8089 0.00000 417 5.8496 0.00000 418 5.8802 0.00000 419 5.9290 0.00000 420 5.9964 0.00000 421 6.0298 0.00000 422 6.0533 0.00000 423 6.0605 0.00000 424 6.0668 0.00000 425 6.0825 0.00000 426 6.1214 0.00000 427 6.1601 0.00000 428 6.2030 0.00000 429 6.2833 0.00000 430 6.4008 0.00000 431 6.4177 0.00000 432 6.5282 0.00000 433 6.5710 0.00000 434 6.6396 0.00000 435 6.7368 0.00000 436 6.7972 0.00000 437 6.8303 0.00000 438 6.8372 0.00000 439 6.8649 0.00000 440 6.8850 0.00000 441 6.9151 0.00000 442 6.9532 0.00000 443 6.9770 0.00000 444 7.0328 0.00000 445 7.0778 0.00000 446 7.1477 0.00000 447 7.1848 0.00000 448 7.2328 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5482 1.00000 2 -22.2055 1.00000 3 -21.1181 1.00000 4 -20.9104 1.00000 5 -10.7238 1.00000 6 -9.7104 1.00000 7 -9.4954 1.00000 8 -9.2932 1.00000 9 -8.8159 1.00000 10 -8.2055 1.00000 11 -8.2038 1.00000 12 -8.1397 1.00000 13 -7.5163 1.00000 14 -7.3976 1.00000 15 -7.3148 1.00000 16 -7.3098 1.00000 17 -7.1883 1.00000 18 -7.0284 1.00000 19 -6.9852 1.00000 20 -6.9817 1.00000 21 -6.9724 1.00000 22 -6.9695 1.00000 23 -6.8881 1.00000 24 -6.7956 1.00000 25 -6.7889 1.00000 26 -6.7412 1.00000 27 -6.7039 1.00000 28 -6.6890 1.00000 29 -6.6399 1.00000 30 -6.6390 1.00000 31 -6.6004 1.00000 32 -6.5727 1.00000 33 -6.5699 1.00000 34 -6.4743 1.00000 35 -6.4721 1.00000 36 -6.4384 1.00000 37 -6.3590 1.00000 38 -6.3557 1.00000 39 -6.3465 1.00000 40 -6.2497 1.00000 41 -6.2440 1.00000 42 -6.2365 1.00000 43 -6.2147 1.00000 44 -6.2128 1.00000 45 -6.1069 1.00000 46 -6.1039 1.00000 47 -6.0860 1.00000 48 -6.0475 1.00000 49 -5.9993 1.00000 50 -5.9978 1.00000 51 -5.9262 1.00000 52 -5.9232 1.00000 53 -5.9080 1.00000 54 -5.8990 1.00000 55 -5.8816 1.00000 56 -5.8795 1.00000 57 -5.8584 1.00000 58 -5.8513 1.00000 59 -5.8439 1.00000 60 -5.8350 1.00000 61 -5.8294 1.00000 62 -5.8264 1.00000 63 -5.8217 1.00000 64 -5.8183 1.00000 65 -5.7429 1.00000 66 -5.7408 1.00000 67 -5.6777 1.00000 68 -5.6650 1.00000 69 -5.6200 1.00000 70 -5.6037 1.00000 71 -5.5742 1.00000 72 -5.5192 1.00000 73 -5.4939 1.00000 74 -5.4800 1.00000 75 -5.4770 1.00000 76 -5.4151 1.00000 77 -5.4091 1.00000 78 -5.3711 1.00000 79 -5.2873 1.00000 80 -5.2846 1.00000 81 -5.1761 1.00000 82 -5.1719 1.00000 83 -5.1193 1.00000 84 -5.1007 1.00000 85 -5.0666 1.00000 86 -5.0567 1.00000 87 -5.0478 1.00000 88 -4.9700 1.00000 89 -4.9575 1.00000 90 -4.9483 1.00000 91 -4.9298 1.00000 92 -4.9006 1.00000 93 -4.8893 1.00000 94 -4.8697 1.00000 95 -4.8625 1.00000 96 -4.8314 1.00000 97 -4.7997 1.00000 98 -4.7617 1.00000 99 -4.7433 1.00000 100 -4.7064 1.00000 101 -4.6795 1.00000 102 -4.6623 1.00000 103 -4.6527 1.00000 104 -4.6317 1.00000 105 -4.6240 1.00000 106 -4.6004 1.00000 107 -4.5776 1.00000 108 -4.5560 1.00000 109 -4.5151 1.00000 110 -4.4970 1.00000 111 -4.4876 1.00000 112 -4.4736 1.00000 113 -4.4418 1.00000 114 -4.4323 1.00000 115 -4.3899 1.00000 116 -4.3821 1.00000 117 -4.3375 1.00000 118 -4.2753 1.00000 119 -4.2528 1.00000 120 -4.2494 1.00000 121 -4.2145 1.00000 122 -4.2016 1.00000 123 -4.1495 1.00000 124 -4.1289 1.00000 125 -4.0886 1.00000 126 -4.0587 1.00000 127 -4.0434 1.00000 128 -4.0413 1.00000 129 -4.0208 1.00000 130 -4.0098 1.00000 131 -3.9904 1.00000 132 -3.9443 1.00000 133 -3.9397 1.00000 134 -3.9369 1.00000 135 -3.9286 1.00000 136 -3.9124 1.00000 137 -3.8882 1.00000 138 -3.8755 1.00000 139 -3.8699 1.00000 140 -3.8610 1.00000 141 -3.8430 1.00000 142 -3.8281 1.00000 143 -3.8185 1.00000 144 -3.8051 1.00000 145 -3.7751 1.00000 146 -3.7634 1.00000 147 -3.7290 1.00000 148 -3.6558 1.00000 149 -3.6427 1.00000 150 -3.6406 1.00000 151 -3.6308 1.00000 152 -3.6217 1.00000 153 -3.6124 1.00000 154 -3.5978 1.00000 155 -3.5527 1.00000 156 -3.5497 1.00000 157 -3.5328 1.00000 158 -3.5153 1.00000 159 -3.5120 1.00000 160 -3.4841 1.00000 161 -3.4674 1.00000 162 -3.4468 1.00000 163 -3.4394 1.00000 164 -3.4339 1.00000 165 -3.4217 1.00000 166 -3.4158 1.00000 167 -3.4107 1.00000 168 -3.3933 1.00000 169 -3.3758 1.00000 170 -3.3702 1.00000 171 -3.3192 1.00000 172 -3.3133 1.00000 173 -3.2973 1.00000 174 -3.2830 1.00000 175 -3.2803 1.00000 176 -3.2670 1.00000 177 -3.2601 1.00000 178 -3.2491 1.00000 179 -3.2351 1.00000 180 -3.2270 1.00000 181 -3.2169 1.00000 182 -3.1889 1.00000 183 -3.1727 1.00000 184 -3.1603 1.00000 185 -3.1464 1.00000 186 -3.1231 1.00000 187 -3.1121 1.00000 188 -3.1073 1.00000 189 -3.0948 1.00000 190 -3.0831 1.00000 191 -3.0780 1.00000 192 -3.0710 1.00000 193 -3.0575 1.00000 194 -3.0507 1.00000 195 -3.0374 1.00000 196 -3.0333 1.00000 197 -3.0308 1.00000 198 -3.0162 1.00000 199 -2.9882 1.00000 200 -2.9620 1.00000 201 -2.8766 1.00000 202 -2.8724 1.00000 203 -2.8531 1.00000 204 -2.8091 1.00000 205 -2.7932 1.00000 206 -2.7856 1.00000 207 -2.7648 1.00000 208 -2.7548 1.00000 209 -2.7418 1.00000 210 -2.7243 1.00000 211 -2.6598 1.00000 212 -2.6510 1.00000 213 -2.6440 1.00000 214 -2.6356 1.00000 215 -2.6213 1.00000 216 -2.4980 1.00000 217 -2.4918 1.00000 218 -2.4766 1.00000 219 -2.4738 1.00000 220 -2.4643 1.00000 221 -2.4248 1.00000 222 -2.3231 1.00000 223 -2.3165 1.00000 224 -2.3110 1.00000 225 -2.3050 1.00000 226 -2.3004 1.00000 227 -2.2990 1.00000 228 -2.2950 1.00000 229 -2.2892 1.00000 230 -2.2816 1.00000 231 -2.2721 1.00000 232 -2.2496 1.00000 233 -2.2303 1.00000 234 -2.2066 1.00000 235 -2.2030 1.00000 236 -2.1871 1.00000 237 -2.1811 1.00000 238 -2.1072 1.00000 239 -2.1028 1.00000 240 -2.0940 1.00000 241 -2.0897 1.00000 242 -2.0467 1.00000 243 -2.0315 1.00000 244 -2.0236 1.00000 245 -1.9590 1.00000 246 -1.9266 1.00000 247 -1.8991 1.00000 248 -1.8901 1.00000 249 -1.8534 1.00000 250 -1.8427 1.00000 251 -1.8379 1.00000 252 -1.8267 1.00000 253 -1.7458 1.00000 254 -1.7370 1.00000 255 -1.7158 1.00000 256 -1.7099 1.00000 257 -1.6432 1.00000 258 -1.6358 1.00000 259 -1.5643 1.00000 260 -1.5418 1.00000 261 -1.5383 1.00000 262 -1.5151 1.00000 263 -1.5098 1.00000 264 -1.4950 1.00000 265 -1.4921 1.00000 266 -1.4529 1.00000 267 -1.4437 1.00000 268 -1.3610 1.00000 269 -1.3496 1.00000 270 -1.3362 1.00000 271 -1.3286 1.00000 272 -1.3221 1.00000 273 -1.3093 1.00000 274 -1.2734 1.00000 275 -1.2677 1.00000 276 -1.2514 1.00000 277 -1.2413 1.00000 278 -1.2342 1.00000 279 -1.2302 1.00000 280 -1.2250 1.00000 281 -1.2003 1.00000 282 -1.1955 1.00000 283 -1.1858 1.00000 284 -1.1636 1.00000 285 -1.1390 1.00000 286 -1.1277 1.00000 287 -1.1146 1.00000 288 -1.0883 1.00000 289 -1.0764 1.00000 290 -1.0356 1.00000 291 -1.0330 1.00000 292 -0.9868 1.00000 293 -0.9749 1.00000 294 -0.9705 1.00000 295 -0.9685 1.00000 296 -0.9521 1.00000 297 -0.9277 1.00000 298 -0.8173 1.00000 299 -0.8056 1.00000 300 -0.7901 1.00000 301 -0.7621 1.00000 302 -0.7527 1.00000 303 -0.7481 1.00000 304 -0.7089 1.00000 305 -0.7008 1.00000 306 -0.6863 1.00000 307 -0.6454 1.00000 308 -0.6336 1.00000 309 -0.6167 1.00000 310 -0.5770 1.00000 311 -0.5674 1.00000 312 -0.5633 1.00000 313 -0.5512 1.00000 314 -0.5165 1.00000 315 -0.5031 1.00000 316 -0.5027 1.00000 317 -0.4547 1.00000 318 -0.4505 1.00000 319 -0.4450 1.00000 320 -0.4216 1.00000 321 -0.3895 1.00000 322 -0.3850 1.00000 323 -0.3521 1.00000 324 -0.3415 1.00000 325 -0.3308 1.00000 326 -0.3246 1.00000 327 -0.3138 1.00000 328 -0.3017 1.00002 329 -0.2996 1.00002 330 -0.2683 1.00062 331 -0.2664 1.00074 332 -0.2581 1.00157 333 -0.2551 1.00201 334 -0.2454 1.00431 335 -0.2336 1.00960 336 -0.2051 1.03278 337 -0.1494 0.70980 338 -0.1283 0.36312 339 -0.1186 0.21752 340 -0.1113 0.12782 341 -0.0679 -0.03275 342 -0.0592 -0.02558 343 -0.0556 -0.02223 344 -0.0536 -0.02036 345 -0.0487 -0.01616 346 -0.0449 -0.01325 347 -0.0227 -0.00295 348 -0.0194 -0.00228 349 0.1179 -0.00000 350 0.1327 -0.00000 351 0.1353 -0.00000 352 0.1614 -0.00000 353 0.1722 -0.00000 354 0.1915 -0.00000 355 0.2056 -0.00000 356 0.2112 -0.00000 357 0.3930 -0.00000 358 0.5254 -0.00000 359 0.5390 -0.00000 360 0.5393 -0.00000 361 0.6398 -0.00000 362 0.6656 -0.00000 363 0.7174 -0.00000 364 0.7248 -0.00000 365 0.7766 -0.00000 366 0.8250 -0.00000 367 1.3468 0.00000 368 1.4773 0.00000 369 1.4799 0.00000 370 1.5307 0.00000 371 1.6521 0.00000 372 1.7558 0.00000 373 1.7913 0.00000 374 1.8441 0.00000 375 1.8479 0.00000 376 1.9553 0.00000 377 2.0298 0.00000 378 2.1656 0.00000 379 2.1733 0.00000 380 2.3492 0.00000 381 2.3562 0.00000 382 2.8144 0.00000 383 2.8385 0.00000 384 2.8573 0.00000 385 2.8787 0.00000 386 3.0124 0.00000 387 3.1642 0.00000 388 3.3910 0.00000 389 3.3956 0.00000 390 3.4110 0.00000 391 3.4464 0.00000 392 3.8397 0.00000 393 3.8852 0.00000 394 3.9471 0.00000 395 4.0092 0.00000 396 4.1245 0.00000 397 4.1606 0.00000 398 4.1791 0.00000 399 4.3218 0.00000 400 4.3389 0.00000 401 4.6314 0.00000 402 4.8927 0.00000 403 5.0920 0.00000 404 5.1205 0.00000 405 5.1282 0.00000 406 5.1941 0.00000 407 5.2788 0.00000 408 5.3436 0.00000 409 5.3904 0.00000 410 5.4753 0.00000 411 5.5124 0.00000 412 5.5582 0.00000 413 5.5930 0.00000 414 5.6988 0.00000 415 5.7743 0.00000 416 5.8263 0.00000 417 5.8527 0.00000 418 5.8787 0.00000 419 5.9281 0.00000 420 6.0023 0.00000 421 6.0359 0.00000 422 6.0516 0.00000 423 6.0666 0.00000 424 6.0747 0.00000 425 6.0830 0.00000 426 6.1058 0.00000 427 6.1360 0.00000 428 6.1970 0.00000 429 6.2684 0.00000 430 6.4161 0.00000 431 6.4316 0.00000 432 6.4931 0.00000 433 6.6308 0.00000 434 6.6847 0.00000 435 6.7412 0.00000 436 6.7852 0.00000 437 6.8124 0.00000 438 6.8490 0.00000 439 6.8599 0.00000 440 6.8739 0.00000 441 6.8963 0.00000 442 6.9574 0.00000 443 6.9895 0.00000 444 7.0088 0.00000 445 7.0955 0.00000 446 7.1063 0.00000 447 7.1900 0.00000 448 7.2293 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5482 1.00000 2 -22.2056 1.00000 3 -21.1181 1.00000 4 -20.9104 1.00000 5 -10.7239 1.00000 6 -9.7102 1.00000 7 -9.2939 1.00000 8 -9.0373 1.00000 9 -9.0284 1.00000 10 -9.0255 1.00000 11 -7.7180 1.00000 12 -7.6889 1.00000 13 -7.6847 1.00000 14 -7.4002 1.00000 15 -7.3361 1.00000 16 -7.3275 1.00000 17 -7.3230 1.00000 18 -6.9202 1.00000 19 -6.8612 1.00000 20 -6.8593 1.00000 21 -6.8566 1.00000 22 -6.8538 1.00000 23 -6.8482 1.00000 24 -6.8311 1.00000 25 -6.7061 1.00000 26 -6.6899 1.00000 27 -6.5993 1.00000 28 -6.5819 1.00000 29 -6.5718 1.00000 30 -6.5525 1.00000 31 -6.5497 1.00000 32 -6.5458 1.00000 33 -6.4996 1.00000 34 -6.4973 1.00000 35 -6.4944 1.00000 36 -6.4918 1.00000 37 -6.4879 1.00000 38 -6.4831 1.00000 39 -6.3648 1.00000 40 -6.3548 1.00000 41 -6.3482 1.00000 42 -6.3434 1.00000 43 -6.3412 1.00000 44 -6.3374 1.00000 45 -6.2959 1.00000 46 -6.2933 1.00000 47 -6.2889 1.00000 48 -6.0591 1.00000 49 -6.0521 1.00000 50 -6.0488 1.00000 51 -6.0448 1.00000 52 -6.0436 1.00000 53 -6.0399 1.00000 54 -5.9320 1.00000 55 -5.9239 1.00000 56 -5.9182 1.00000 57 -5.8825 1.00000 58 -5.8576 1.00000 59 -5.8528 1.00000 60 -5.8487 1.00000 61 -5.8481 1.00000 62 -5.8460 1.00000 63 -5.5980 1.00000 64 -5.5712 1.00000 65 -5.5645 1.00000 66 -5.5538 1.00000 67 -5.5498 1.00000 68 -5.5474 1.00000 69 -5.5455 1.00000 70 -5.5430 1.00000 71 -5.5394 1.00000 72 -5.5252 1.00000 73 -5.5087 1.00000 74 -5.5045 1.00000 75 -5.4269 1.00000 76 -5.4153 1.00000 77 -5.4121 1.00000 78 -5.4025 1.00000 79 -5.3991 1.00000 80 -5.3960 1.00000 81 -5.3871 1.00000 82 -5.2850 1.00000 83 -5.2818 1.00000 84 -5.2572 1.00000 85 -5.0860 1.00000 86 -5.0576 1.00000 87 -5.0431 1.00000 88 -4.9538 1.00000 89 -4.9386 1.00000 90 -4.9332 1.00000 91 -4.9311 1.00000 92 -4.9270 1.00000 93 -4.9227 1.00000 94 -4.9113 1.00000 95 -4.9085 1.00000 96 -4.9029 1.00000 97 -4.8976 1.00000 98 -4.8799 1.00000 99 -4.7930 1.00000 100 -4.7795 1.00000 101 -4.7771 1.00000 102 -4.7288 1.00000 103 -4.6615 1.00000 104 -4.5994 1.00000 105 -4.5943 1.00000 106 -4.5847 1.00000 107 -4.5779 1.00000 108 -4.5718 1.00000 109 -4.5664 1.00000 110 -4.5373 1.00000 111 -4.4333 1.00000 112 -4.4315 1.00000 113 -4.4176 1.00000 114 -4.3153 1.00000 115 -4.3114 1.00000 116 -4.2813 1.00000 117 -4.2607 1.00000 118 -4.2122 1.00000 119 -4.2071 1.00000 120 -4.2050 1.00000 121 -4.2013 1.00000 122 -4.2002 1.00000 123 -4.1976 1.00000 124 -4.1958 1.00000 125 -4.1874 1.00000 126 -4.1835 1.00000 127 -4.1807 1.00000 128 -4.1712 1.00000 129 -4.0607 1.00000 130 -3.9321 1.00000 131 -3.9137 1.00000 132 -3.9050 1.00000 133 -3.8921 1.00000 134 -3.8820 1.00000 135 -3.8776 1.00000 136 -3.8725 1.00000 137 -3.8691 1.00000 138 -3.8520 1.00000 139 -3.8307 1.00000 140 -3.8099 1.00000 141 -3.7913 1.00000 142 -3.7396 1.00000 143 -3.7359 1.00000 144 -3.7304 1.00000 145 -3.7262 1.00000 146 -3.7202 1.00000 147 -3.7158 1.00000 148 -3.6386 1.00000 149 -3.6329 1.00000 150 -3.6292 1.00000 151 -3.6257 1.00000 152 -3.6249 1.00000 153 -3.6213 1.00000 154 -3.6165 1.00000 155 -3.5959 1.00000 156 -3.5893 1.00000 157 -3.5636 1.00000 158 -3.5590 1.00000 159 -3.5483 1.00000 160 -3.5441 1.00000 161 -3.5349 1.00000 162 -3.5215 1.00000 163 -3.4907 1.00000 164 -3.4809 1.00000 165 -3.4532 1.00000 166 -3.4205 1.00000 167 -3.4116 1.00000 168 -3.3818 1.00000 169 -3.3492 1.00000 170 -3.3433 1.00000 171 -3.3392 1.00000 172 -3.3347 1.00000 173 -3.3307 1.00000 174 -3.3264 1.00000 175 -3.3229 1.00000 176 -3.3190 1.00000 177 -3.3071 1.00000 178 -3.2966 1.00000 179 -3.2937 1.00000 180 -3.2775 1.00000 181 -3.2504 1.00000 182 -3.2484 1.00000 183 -3.2400 1.00000 184 -3.1975 1.00000 185 -3.1940 1.00000 186 -3.1892 1.00000 187 -3.1833 1.00000 188 -3.1643 1.00000 189 -3.1615 1.00000 190 -3.1492 1.00000 191 -3.1146 1.00000 192 -3.0855 1.00000 193 -3.0385 1.00000 194 -3.0196 1.00000 195 -3.0133 1.00000 196 -3.0096 1.00000 197 -2.9998 1.00000 198 -2.9064 1.00000 199 -2.9030 1.00000 200 -2.8988 1.00000 201 -2.8955 1.00000 202 -2.8894 1.00000 203 -2.8673 1.00000 204 -2.8408 1.00000 205 -2.8283 1.00000 206 -2.7860 1.00000 207 -2.7698 1.00000 208 -2.7496 1.00000 209 -2.7205 1.00000 210 -2.7138 1.00000 211 -2.6188 1.00000 212 -2.6019 1.00000 213 -2.5985 1.00000 214 -2.3534 1.00000 215 -2.3406 1.00000 216 -2.3363 1.00000 217 -2.2769 1.00000 218 -2.2688 1.00000 219 -2.2601 1.00000 220 -2.2585 1.00000 221 -2.2532 1.00000 222 -2.2463 1.00000 223 -2.2295 1.00000 224 -2.2200 1.00000 225 -2.2145 1.00000 226 -2.1777 1.00000 227 -2.1643 1.00000 228 -2.1569 1.00000 229 -2.1442 1.00000 230 -2.1290 1.00000 231 -2.1180 1.00000 232 -2.1089 1.00000 233 -2.1054 1.00000 234 -2.1009 1.00000 235 -2.0897 1.00000 236 -2.0800 1.00000 237 -2.0735 1.00000 238 -2.0685 1.00000 239 -2.0015 1.00000 240 -1.9913 1.00000 241 -1.9817 1.00000 242 -1.9790 1.00000 243 -1.9743 1.00000 244 -1.9621 1.00000 245 -1.9451 1.00000 246 -1.9400 1.00000 247 -1.8778 1.00000 248 -1.8497 1.00000 249 -1.8437 1.00000 250 -1.8383 1.00000 251 -1.8337 1.00000 252 -1.8298 1.00000 253 -1.8132 1.00000 254 -1.8057 1.00000 255 -1.8012 1.00000 256 -1.7868 1.00000 257 -1.7788 1.00000 258 -1.7530 1.00000 259 -1.7406 1.00000 260 -1.7310 1.00000 261 -1.7239 1.00000 262 -1.5156 1.00000 263 -1.5028 1.00000 264 -1.4705 1.00000 265 -1.3978 1.00000 266 -1.3917 1.00000 267 -1.3896 1.00000 268 -1.3445 1.00000 269 -1.3359 1.00000 270 -1.3312 1.00000 271 -1.3281 1.00000 272 -1.3233 1.00000 273 -1.3046 1.00000 274 -1.2358 1.00000 275 -1.2292 1.00000 276 -1.2106 1.00000 277 -1.1319 1.00000 278 -1.1236 1.00000 279 -1.1209 1.00000 280 -1.1154 1.00000 281 -1.1114 1.00000 282 -1.1086 1.00000 283 -1.0952 1.00000 284 -1.0892 1.00000 285 -1.0676 1.00000 286 -1.0068 1.00000 287 -0.9854 1.00000 288 -0.9745 1.00000 289 -0.9642 1.00000 290 -0.9609 1.00000 291 -0.9562 1.00000 292 -0.9517 1.00000 293 -0.9493 1.00000 294 -0.9445 1.00000 295 -0.9428 1.00000 296 -0.9318 1.00000 297 -0.9185 1.00000 298 -0.9117 1.00000 299 -0.9053 1.00000 300 -0.8996 1.00000 301 -0.8569 1.00000 302 -0.8368 1.00000 303 -0.8029 1.00000 304 -0.7417 1.00000 305 -0.6723 1.00000 306 -0.6633 1.00000 307 -0.6574 1.00000 308 -0.6483 1.00000 309 -0.6441 1.00000 310 -0.6106 1.00000 311 -0.5502 1.00000 312 -0.5457 1.00000 313 -0.5382 1.00000 314 -0.4780 1.00000 315 -0.4740 1.00000 316 -0.4680 1.00000 317 -0.4647 1.00000 318 -0.4563 1.00000 319 -0.4452 1.00000 320 -0.4367 1.00000 321 -0.4341 1.00000 322 -0.4123 1.00000 323 -0.3764 1.00000 324 -0.3716 1.00000 325 -0.3678 1.00000 326 -0.3634 1.00000 327 -0.3573 1.00000 328 -0.3430 1.00000 329 -0.3280 1.00000 330 -0.3210 1.00000 331 -0.3168 1.00000 332 -0.3087 1.00001 333 -0.3064 1.00001 334 -0.3036 1.00001 335 -0.3004 1.00002 336 -0.2974 1.00003 337 -0.2916 1.00005 338 -0.2903 1.00006 339 -0.2797 1.00020 340 -0.2678 1.00065 341 -0.2609 1.00123 342 -0.2557 1.00191 343 -0.1611 0.86589 344 -0.0273 -0.00421 345 -0.0234 -0.00313 346 -0.0192 -0.00223 347 -0.0133 -0.00136 348 -0.0108 -0.00109 349 0.0070 -0.00019 350 0.0299 -0.00001 351 0.0331 -0.00001 352 0.0499 -0.00000 353 0.3078 -0.00000 354 0.3119 -0.00000 355 0.3232 -0.00000 356 0.3278 -0.00000 357 0.3307 -0.00000 358 0.3334 -0.00000 359 0.5375 -0.00000 360 0.5461 -0.00000 361 0.5502 -0.00000 362 0.5566 -0.00000 363 0.5599 -0.00000 364 0.5606 -0.00000 365 0.6516 -0.00000 366 0.6741 -0.00000 367 0.7219 -0.00000 368 0.8020 -0.00000 369 1.0657 -0.00000 370 1.0818 -0.00000 371 1.1985 0.00000 372 1.5652 0.00000 373 1.5864 0.00000 374 1.5949 0.00000 375 1.5987 0.00000 376 1.6442 0.00000 377 1.7238 0.00000 378 2.5650 0.00000 379 2.6211 0.00000 380 2.6654 0.00000 381 2.7390 0.00000 382 2.7834 0.00000 383 2.8964 0.00000 384 3.1624 0.00000 385 3.1656 0.00000 386 3.1694 0.00000 387 3.6331 0.00000 388 3.6399 0.00000 389 3.6467 0.00000 390 3.8131 0.00000 391 3.8583 0.00000 392 3.8595 0.00000 393 3.8849 0.00000 394 3.9070 0.00000 395 4.0042 0.00000 396 4.0978 0.00000 397 4.1098 0.00000 398 4.1196 0.00000 399 4.5066 0.00000 400 4.5126 0.00000 401 4.5239 0.00000 402 4.6525 0.00000 403 4.7707 0.00000 404 4.8102 0.00000 405 4.8166 0.00000 406 4.8666 0.00000 407 4.9746 0.00000 408 5.1755 0.00000 409 5.2956 0.00000 410 5.4002 0.00000 411 5.4627 0.00000 412 5.5872 0.00000 413 5.6653 0.00000 414 5.7430 0.00000 415 5.7908 0.00000 416 5.8121 0.00000 417 5.8626 0.00000 418 5.9332 0.00000 419 5.9593 0.00000 420 5.9882 0.00000 421 6.0308 0.00000 422 6.0541 0.00000 423 6.0996 0.00000 424 6.1321 0.00000 425 6.1742 0.00000 426 6.2879 0.00000 427 6.3140 0.00000 428 6.3915 0.00000 429 6.4890 0.00000 430 6.5027 0.00000 431 6.5447 0.00000 432 6.5733 0.00000 433 6.5960 0.00000 434 6.6150 0.00000 435 6.6671 0.00000 436 6.6994 0.00000 437 6.7124 0.00000 438 6.7648 0.00000 439 6.8672 0.00000 440 6.9917 0.00000 441 7.0543 0.00000 442 7.1237 0.00000 443 7.1709 0.00000 444 7.2405 0.00000 445 7.2655 0.00000 446 7.3278 0.00000 447 7.3497 0.00000 448 7.5512 0.00000 Fermi energy: -0.1365243931 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5483 1.00000 2 -22.2057 1.00000 3 -21.1182 1.00000 4 -20.9104 1.00000 5 -10.7239 1.00000 6 -9.7421 1.00000 7 -9.7070 1.00000 8 -9.2934 1.00000 9 -8.3796 1.00000 10 -7.9114 1.00000 11 -7.9023 1.00000 12 -7.8996 1.00000 13 -7.8966 1.00000 14 -7.8952 1.00000 15 -7.8902 1.00000 16 -7.4161 1.00000 17 -7.2625 1.00000 18 -7.2109 1.00000 19 -6.9846 1.00000 20 -6.9711 1.00000 21 -6.9656 1.00000 22 -6.8949 1.00000 23 -6.8315 1.00000 24 -6.8248 1.00000 25 -6.8236 1.00000 26 -6.8197 1.00000 27 -6.8147 1.00000 28 -6.8061 1.00000 29 -6.8037 1.00000 30 -6.8003 1.00000 31 -6.7837 1.00000 32 -6.7009 1.00000 33 -6.6878 1.00000 34 -6.3685 1.00000 35 -6.3629 1.00000 36 -6.3595 1.00000 37 -6.0781 1.00000 38 -6.0695 1.00000 39 -6.0645 1.00000 40 -6.0629 1.00000 41 -6.0590 1.00000 42 -6.0572 1.00000 43 -6.0548 1.00000 44 -6.0544 1.00000 45 -6.0529 1.00000 46 -6.0521 1.00000 47 -6.0509 1.00000 48 -6.0491 1.00000 49 -6.0478 1.00000 50 -6.0456 1.00000 51 -6.0427 1.00000 52 -5.9608 1.00000 53 -5.9560 1.00000 54 -5.9543 1.00000 55 -5.9103 1.00000 56 -5.9054 1.00000 57 -5.8969 1.00000 58 -5.8897 1.00000 59 -5.8888 1.00000 60 -5.8864 1.00000 61 -5.7387 1.00000 62 -5.7130 1.00000 63 -5.7022 1.00000 64 -5.6999 1.00000 65 -5.6956 1.00000 66 -5.6935 1.00000 67 -5.5900 1.00000 68 -5.5762 1.00000 69 -5.5730 1.00000 70 -5.5710 1.00000 71 -5.5687 1.00000 72 -5.5674 1.00000 73 -5.4518 1.00000 74 -5.2321 1.00000 75 -5.2250 1.00000 76 -5.2236 1.00000 77 -5.2206 1.00000 78 -5.2185 1.00000 79 -5.2162 1.00000 80 -5.1380 1.00000 81 -5.1296 1.00000 82 -5.1262 1.00000 83 -5.0971 1.00000 84 -5.0631 1.00000 85 -5.0616 1.00000 86 -5.0590 1.00000 87 -5.0567 1.00000 88 -5.0273 1.00000 89 -5.0265 1.00000 90 -5.0212 1.00000 91 -5.0192 1.00000 92 -5.0151 1.00000 93 -5.0125 1.00000 94 -5.0052 1.00000 95 -4.7746 1.00000 96 -4.6329 1.00000 97 -4.6149 1.00000 98 -4.6117 1.00000 99 -4.6049 1.00000 100 -4.6015 1.00000 101 -4.5870 1.00000 102 -4.5670 1.00000 103 -4.5639 1.00000 104 -4.5612 1.00000 105 -4.5554 1.00000 106 -4.5525 1.00000 107 -4.5481 1.00000 108 -4.5468 1.00000 109 -4.5452 1.00000 110 -4.5419 1.00000 111 -4.5376 1.00000 112 -4.5309 1.00000 113 -4.4853 1.00000 114 -4.4197 1.00000 115 -4.4183 1.00000 116 -4.4163 1.00000 117 -4.4107 1.00000 118 -4.4070 1.00000 119 -4.3666 1.00000 120 -4.2223 1.00000 121 -4.1383 1.00000 122 -4.1334 1.00000 123 -4.1312 1.00000 124 -4.1225 1.00000 125 -4.1195 1.00000 126 -4.1173 1.00000 127 -4.1149 1.00000 128 -4.1116 1.00000 129 -4.0471 1.00000 130 -4.0433 1.00000 131 -4.0368 1.00000 132 -4.0045 1.00000 133 -3.9943 1.00000 134 -3.9739 1.00000 135 -3.9677 1.00000 136 -3.9654 1.00000 137 -3.9614 1.00000 138 -3.9589 1.00000 139 -3.9155 1.00000 140 -3.8639 1.00000 141 -3.8341 1.00000 142 -3.8277 1.00000 143 -3.8189 1.00000 144 -3.8180 1.00000 145 -3.8154 1.00000 146 -3.8050 1.00000 147 -3.8024 1.00000 148 -3.8004 1.00000 149 -3.7752 1.00000 150 -3.6911 1.00000 151 -3.6892 1.00000 152 -3.5963 1.00000 153 -3.5894 1.00000 154 -3.5868 1.00000 155 -3.5821 1.00000 156 -3.5745 1.00000 157 -3.5726 1.00000 158 -3.5006 1.00000 159 -3.4927 1.00000 160 -3.4884 1.00000 161 -3.3509 1.00000 162 -3.3390 1.00000 163 -3.3374 1.00000 164 -3.3355 1.00000 165 -3.3332 1.00000 166 -3.3248 1.00000 167 -3.2633 1.00000 168 -3.2559 1.00000 169 -3.2420 1.00000 170 -3.2397 1.00000 171 -3.2266 1.00000 172 -3.2257 1.00000 173 -3.2179 1.00000 174 -3.2147 1.00000 175 -3.1889 1.00000 176 -3.1724 1.00000 177 -3.1682 1.00000 178 -3.1506 1.00000 179 -3.1458 1.00000 180 -3.1412 1.00000 181 -3.1386 1.00000 182 -3.1371 1.00000 183 -3.1355 1.00000 184 -3.1338 1.00000 185 -3.1316 1.00000 186 -3.1293 1.00000 187 -3.1257 1.00000 188 -3.1254 1.00000 189 -3.1236 1.00000 190 -3.1224 1.00000 191 -3.1209 1.00000 192 -3.1159 1.00000 193 -3.1132 1.00000 194 -3.1091 1.00000 195 -3.0888 1.00000 196 -3.0078 1.00000 197 -3.0042 1.00000 198 -2.9998 1.00000 199 -2.9974 1.00000 200 -2.9925 1.00000 201 -2.9896 1.00000 202 -2.9567 1.00000 203 -2.9498 1.00000 204 -2.9407 1.00000 205 -2.9281 1.00000 206 -2.9246 1.00000 207 -2.9121 1.00000 208 -2.8716 1.00000 209 -2.8518 1.00000 210 -2.8439 1.00000 211 -2.8417 1.00000 212 -2.8223 1.00000 213 -2.8181 1.00000 214 -2.8128 1.00000 215 -2.8030 1.00000 216 -2.7973 1.00000 217 -2.7329 1.00000 218 -2.6551 1.00000 219 -2.4367 1.00000 220 -2.4321 1.00000 221 -2.4291 1.00000 222 -2.4260 1.00000 223 -2.4231 1.00000 224 -2.4171 1.00000 225 -2.3679 1.00000 226 -2.3632 1.00000 227 -2.3627 1.00000 228 -2.3595 1.00000 229 -2.3570 1.00000 230 -2.3544 1.00000 231 -2.3099 1.00000 232 -2.3051 1.00000 233 -2.3002 1.00000 234 -2.2484 1.00000 235 -2.2404 1.00000 236 -2.2224 1.00000 237 -2.1640 1.00000 238 -2.1606 1.00000 239 -2.1593 1.00000 240 -2.1518 1.00000 241 -2.1512 1.00000 242 -2.1369 1.00000 243 -2.0764 1.00000 244 -2.0732 1.00000 245 -2.0711 1.00000 246 -2.0685 1.00000 247 -2.0420 1.00000 248 -1.9680 1.00000 249 -1.7944 1.00000 250 -1.7858 1.00000 251 -1.7802 1.00000 252 -1.7636 1.00000 253 -1.7617 1.00000 254 -1.7595 1.00000 255 -1.7242 1.00000 256 -1.7133 1.00000 257 -1.7083 1.00000 258 -1.6931 1.00000 259 -1.6882 1.00000 260 -1.6859 1.00000 261 -1.6825 1.00000 262 -1.6765 1.00000 263 -1.6552 1.00000 264 -1.6533 1.00000 265 -1.6504 1.00000 266 -1.6469 1.00000 267 -1.6442 1.00000 268 -1.6387 1.00000 269 -1.4885 1.00000 270 -1.4848 1.00000 271 -1.4824 1.00000 272 -1.4702 1.00000 273 -1.4618 1.00000 274 -1.4580 1.00000 275 -1.4285 1.00000 276 -1.4235 1.00000 277 -1.4130 1.00000 278 -1.4084 1.00000 279 -1.3963 1.00000 280 -1.3771 1.00000 281 -1.3605 1.00000 282 -1.3573 1.00000 283 -1.3546 1.00000 284 -1.3475 1.00000 285 -1.3284 1.00000 286 -1.3212 1.00000 287 -1.3072 1.00000 288 -1.2102 1.00000 289 -1.2058 1.00000 290 -1.1949 1.00000 291 -1.1915 1.00000 292 -1.1897 1.00000 293 -1.1848 1.00000 294 -1.1754 1.00000 295 -1.0917 1.00000 296 -1.0851 1.00000 297 -1.0800 1.00000 298 -0.9074 1.00000 299 -0.9007 1.00000 300 -0.8616 1.00000 301 -0.6956 1.00000 302 -0.6879 1.00000 303 -0.6762 1.00000 304 -0.6705 1.00000 305 -0.6672 1.00000 306 -0.6652 1.00000 307 -0.6139 1.00000 308 -0.6100 1.00000 309 -0.5725 1.00000 310 -0.4828 1.00000 311 -0.4748 1.00000 312 -0.4714 1.00000 313 -0.4661 1.00000 314 -0.4442 1.00000 315 -0.4094 1.00000 316 -0.3608 1.00000 317 -0.3489 1.00000 318 -0.3051 1.00001 319 -0.2729 1.00039 320 -0.2697 1.00054 321 -0.2658 1.00079 322 -0.1648 0.90424 323 -0.1573 0.82004 324 -0.1124 0.14015 325 -0.1098 0.11179 326 -0.1002 0.03121 327 -0.0974 0.01483 328 -0.0963 0.00878 329 -0.0932 -0.00535 330 -0.0909 -0.01336 331 -0.0890 -0.01933 332 -0.0868 -0.02447 333 -0.0862 -0.02570 334 -0.0796 -0.03415 335 -0.0653 -0.03081 336 -0.0375 -0.00852 337 -0.0359 -0.00766 338 -0.0334 -0.00649 339 0.0998 -0.00000 340 0.1177 -0.00000 341 0.1235 -0.00000 342 0.1281 -0.00000 343 0.1429 -0.00000 344 0.1455 -0.00000 345 0.1459 -0.00000 346 0.1545 -0.00000 347 0.1596 -0.00000 348 0.1628 -0.00000 349 0.1641 -0.00000 350 0.1682 -0.00000 351 0.1711 -0.00000 352 0.1960 -0.00000 353 0.2776 -0.00000 354 0.4307 -0.00000 355 0.4373 -0.00000 356 0.4452 -0.00000 357 0.4786 -0.00000 358 0.4791 -0.00000 359 0.4800 -0.00000 360 0.5487 -0.00000 361 0.7888 -0.00000 362 0.8039 -0.00000 363 0.8156 -0.00000 364 0.8618 -0.00000 365 1.9256 0.00000 366 1.9280 0.00000 367 1.9307 0.00000 368 1.9319 0.00000 369 1.9323 0.00000 370 1.9335 0.00000 371 2.1842 0.00000 372 2.1986 0.00000 373 2.2233 0.00000 374 2.2353 0.00000 375 2.2449 0.00000 376 2.2595 0.00000 377 2.2645 0.00000 378 2.2729 0.00000 379 2.4005 0.00000 380 2.4515 0.00000 381 2.4572 0.00000 382 2.4628 0.00000 383 2.4671 0.00000 384 2.4796 0.00000 385 2.5147 0.00000 386 2.5961 0.00000 387 2.6038 0.00000 388 2.6243 0.00000 389 2.9359 0.00000 390 2.9397 0.00000 391 2.9528 0.00000 392 3.5351 0.00000 393 3.5595 0.00000 394 3.5674 0.00000 395 3.5782 0.00000 396 3.6135 0.00000 397 3.6619 0.00000 398 4.2013 0.00000 399 4.3777 0.00000 400 4.4136 0.00000 401 4.5276 0.00000 402 4.5484 0.00000 403 4.6361 0.00000 404 4.7654 0.00000 405 5.0509 0.00000 406 5.1836 0.00000 407 5.2680 0.00000 408 5.3263 0.00000 409 5.3919 0.00000 410 5.4106 0.00000 411 5.4400 0.00000 412 5.4796 0.00000 413 5.5123 0.00000 414 5.5431 0.00000 415 5.7208 0.00000 416 5.8552 0.00000 417 5.8886 0.00000 418 5.9255 0.00000 419 5.9528 0.00000 420 5.9799 0.00000 421 6.0575 0.00000 422 6.0828 0.00000 423 6.1202 0.00000 424 6.2922 0.00000 425 6.3279 0.00000 426 6.4273 0.00000 427 6.4472 0.00000 428 6.4580 0.00000 429 6.5265 0.00000 430 6.5729 0.00000 431 6.6832 0.00000 432 6.8285 0.00000 433 6.8703 0.00000 434 6.9058 0.00000 435 6.9534 0.00000 436 7.0016 0.00000 437 7.0074 0.00000 438 7.0796 0.00000 439 7.1282 0.00000 440 7.2339 0.00000 441 7.2781 0.00000 442 7.2835 0.00000 443 7.3731 0.00000 444 7.4291 0.00000 445 7.4517 0.00000 446 7.5404 0.00000 447 7.5620 0.00000 448 8.9790 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.5482 1.00000 2 -22.2056 1.00000 3 -21.1180 1.00000 4 -20.9103 1.00000 5 -10.7239 1.00000 6 -9.7102 1.00000 7 -9.4953 1.00000 8 -9.2930 1.00000 9 -8.8155 1.00000 10 -8.2081 1.00000 11 -8.2029 1.00000 12 -8.1396 1.00000 13 -7.5148 1.00000 14 -7.3997 1.00000 15 -7.3148 1.00000 16 -7.3113 1.00000 17 -7.1849 1.00000 18 -7.0297 1.00000 19 -6.9858 1.00000 20 -6.9801 1.00000 21 -6.9740 1.00000 22 -6.9707 1.00000 23 -6.8801 1.00000 24 -6.7991 1.00000 25 -6.7877 1.00000 26 -6.7412 1.00000 27 -6.7035 1.00000 28 -6.6889 1.00000 29 -6.6408 1.00000 30 -6.6380 1.00000 31 -6.6033 1.00000 32 -6.5746 1.00000 33 -6.5714 1.00000 34 -6.4744 1.00000 35 -6.4664 1.00000 36 -6.4383 1.00000 37 -6.3603 1.00000 38 -6.3563 1.00000 39 -6.3447 1.00000 40 -6.2529 1.00000 41 -6.2395 1.00000 42 -6.2376 1.00000 43 -6.2135 1.00000 44 -6.2102 1.00000 45 -6.1095 1.00000 46 -6.1001 1.00000 47 -6.0871 1.00000 48 -6.0502 1.00000 49 -6.0030 1.00000 50 -5.9966 1.00000 51 -5.9320 1.00000 52 -5.9280 1.00000 53 -5.9084 1.00000 54 -5.8998 1.00000 55 -5.8818 1.00000 56 -5.8780 1.00000 57 -5.8643 1.00000 58 -5.8503 1.00000 59 -5.8403 1.00000 60 -5.8361 1.00000 61 -5.8313 1.00000 62 -5.8268 1.00000 63 -5.8215 1.00000 64 -5.8190 1.00000 65 -5.7440 1.00000 66 -5.7395 1.00000 67 -5.6760 1.00000 68 -5.6647 1.00000 69 -5.6134 1.00000 70 -5.6029 1.00000 71 -5.5715 1.00000 72 -5.5263 1.00000 73 -5.4931 1.00000 74 -5.4801 1.00000 75 -5.4778 1.00000 76 -5.4128 1.00000 77 -5.4077 1.00000 78 -5.3714 1.00000 79 -5.2880 1.00000 80 -5.2841 1.00000 81 -5.1781 1.00000 82 -5.1692 1.00000 83 -5.1090 1.00000 84 -5.1041 1.00000 85 -5.0699 1.00000 86 -5.0580 1.00000 87 -5.0458 1.00000 88 -4.9653 1.00000 89 -4.9567 1.00000 90 -4.9415 1.00000 91 -4.9315 1.00000 92 -4.9074 1.00000 93 -4.8870 1.00000 94 -4.8752 1.00000 95 -4.8650 1.00000 96 -4.8301 1.00000 97 -4.7830 1.00000 98 -4.7650 1.00000 99 -4.7472 1.00000 100 -4.7073 1.00000 101 -4.6944 1.00000 102 -4.6633 1.00000 103 -4.6573 1.00000 104 -4.6321 1.00000 105 -4.6235 1.00000 106 -4.5952 1.00000 107 -4.5765 1.00000 108 -4.5610 1.00000 109 -4.5140 1.00000 110 -4.4987 1.00000 111 -4.4766 1.00000 112 -4.4607 1.00000 113 -4.4408 1.00000 114 -4.4354 1.00000 115 -4.3891 1.00000 116 -4.3833 1.00000 117 -4.3434 1.00000 118 -4.2759 1.00000 119 -4.2494 1.00000 120 -4.2462 1.00000 121 -4.2091 1.00000 122 -4.2070 1.00000 123 -4.1457 1.00000 124 -4.1341 1.00000 125 -4.1076 1.00000 126 -4.0574 1.00000 127 -4.0469 1.00000 128 -4.0461 1.00000 129 -4.0368 1.00000 130 -4.0122 1.00000 131 -3.9737 1.00000 132 -3.9428 1.00000 133 -3.9406 1.00000 134 -3.9383 1.00000 135 -3.9324 1.00000 136 -3.9133 1.00000 137 -3.8902 1.00000 138 -3.8753 1.00000 139 -3.8710 1.00000 140 -3.8593 1.00000 141 -3.8410 1.00000 142 -3.8288 1.00000 143 -3.8132 1.00000 144 -3.8063 1.00000 145 -3.7705 1.00000 146 -3.7642 1.00000 147 -3.7197 1.00000 148 -3.6588 1.00000 149 -3.6452 1.00000 150 -3.6398 1.00000 151 -3.6316 1.00000 152 -3.6238 1.00000 153 -3.6190 1.00000 154 -3.5998 1.00000 155 -3.5627 1.00000 156 -3.5501 1.00000 157 -3.5350 1.00000 158 -3.5113 1.00000 159 -3.5053 1.00000 160 -3.4824 1.00000 161 -3.4717 1.00000 162 -3.4392 1.00000 163 -3.4350 1.00000 164 -3.4304 1.00000 165 -3.4220 1.00000 166 -3.4125 1.00000 167 -3.4068 1.00000 168 -3.3806 1.00000 169 -3.3691 1.00000 170 -3.3655 1.00000 171 -3.3166 1.00000 172 -3.3090 1.00000 173 -3.3061 1.00000 174 -3.2884 1.00000 175 -3.2740 1.00000 176 -3.2637 1.00000 177 -3.2535 1.00000 178 -3.2418 1.00000 179 -3.2318 1.00000 180 -3.2270 1.00000 181 -3.2130 1.00000 182 -3.1885 1.00000 183 -3.1784 1.00000 184 -3.1516 1.00000 185 -3.1446 1.00000 186 -3.1304 1.00000 187 -3.1142 1.00000 188 -3.1078 1.00000 189 -3.0922 1.00000 190 -3.0902 1.00000 191 -3.0795 1.00000 192 -3.0700 1.00000 193 -3.0656 1.00000 194 -3.0626 1.00000 195 -3.0428 1.00000 196 -3.0357 1.00000 197 -3.0299 1.00000 198 -3.0223 1.00000 199 -2.9705 1.00000 200 -2.9624 1.00000 201 -2.8925 1.00000 202 -2.8730 1.00000 203 -2.8436 1.00000 204 -2.8012 1.00000 205 -2.7940 1.00000 206 -2.7845 1.00000 207 -2.7634 1.00000 208 -2.7559 1.00000 209 -2.7477 1.00000 210 -2.7133 1.00000 211 -2.6612 1.00000 212 -2.6479 1.00000 213 -2.6436 1.00000 214 -2.6389 1.00000 215 -2.6234 1.00000 216 -2.4994 1.00000 217 -2.4868 1.00000 218 -2.4788 1.00000 219 -2.4730 1.00000 220 -2.4484 1.00000 221 -2.4342 1.00000 222 -2.3261 1.00000 223 -2.3158 1.00000 224 -2.3133 1.00000 225 -2.3045 1.00000 226 -2.3022 1.00000 227 -2.2977 1.00000 228 -2.2927 1.00000 229 -2.2905 1.00000 230 -2.2742 1.00000 231 -2.2724 1.00000 232 -2.2620 1.00000 233 -2.2303 1.00000 234 -2.2129 1.00000 235 -2.2029 1.00000 236 -2.1903 1.00000 237 -2.1847 1.00000 238 -2.1092 1.00000 239 -2.1053 1.00000 240 -2.0937 1.00000 241 -2.0840 1.00000 242 -2.0517 1.00000 243 -2.0367 1.00000 244 -2.0154 1.00000 245 -1.9728 1.00000 246 -1.9242 1.00000 247 -1.9000 1.00000 248 -1.8852 1.00000 249 -1.8615 1.00000 250 -1.8504 1.00000 251 -1.8282 1.00000 252 -1.8222 1.00000 253 -1.7499 1.00000 254 -1.7315 1.00000 255 -1.7183 1.00000 256 -1.7011 1.00000 257 -1.6469 1.00000 258 -1.6379 1.00000 259 -1.5628 1.00000 260 -1.5369 1.00000 261 -1.5336 1.00000 262 -1.5185 1.00000 263 -1.5109 1.00000 264 -1.4993 1.00000 265 -1.4928 1.00000 266 -1.4525 1.00000 267 -1.4436 1.00000 268 -1.3639 1.00000 269 -1.3522 1.00000 270 -1.3314 1.00000 271 -1.3291 1.00000 272 -1.3202 1.00000 273 -1.3041 1.00000 274 -1.2787 1.00000 275 -1.2650 1.00000 276 -1.2508 1.00000 277 -1.2429 1.00000 278 -1.2376 1.00000 279 -1.2326 1.00000 280 -1.2281 1.00000 281 -1.2037 1.00000 282 -1.1931 1.00000 283 -1.1823 1.00000 284 -1.1606 1.00000 285 -1.1394 1.00000 286 -1.1302 1.00000 287 -1.1136 1.00000 288 -1.0843 1.00000 289 -1.0701 1.00000 290 -1.0371 1.00000 291 -1.0311 1.00000 292 -0.9891 1.00000 293 -0.9752 1.00000 294 -0.9730 1.00000 295 -0.9702 1.00000 296 -0.9561 1.00000 297 -0.9221 1.00000 298 -0.8181 1.00000 299 -0.8057 1.00000 300 -0.7766 1.00000 301 -0.7619 1.00000 302 -0.7528 1.00000 303 -0.7472 1.00000 304 -0.7301 1.00000 305 -0.7008 1.00000 306 -0.6847 1.00000 307 -0.6444 1.00000 308 -0.6330 1.00000 309 -0.6178 1.00000 310 -0.5812 1.00000 311 -0.5685 1.00000 312 -0.5635 1.00000 313 -0.5505 1.00000 314 -0.5158 1.00000 315 -0.5016 1.00000 316 -0.4987 1.00000 317 -0.4578 1.00000 318 -0.4500 1.00000 319 -0.4437 1.00000 320 -0.4189 1.00000 321 -0.3909 1.00000 322 -0.3828 1.00000 323 -0.3490 1.00000 324 -0.3412 1.00000 325 -0.3260 1.00000 326 -0.3197 1.00000 327 -0.3153 1.00000 328 -0.3050 1.00001 329 -0.3012 1.00002 330 -0.2702 1.00052 331 -0.2669 1.00071 332 -0.2591 1.00144 333 -0.2537 1.00227 334 -0.2438 1.00484 335 -0.2399 1.00637 336 -0.2003 1.03509 337 -0.1534 0.76805 338 -0.1294 0.38016 339 -0.1232 0.28262 340 -0.1145 0.16399 341 -0.0717 -0.03472 342 -0.0638 -0.02966 343 -0.0580 -0.02442 344 -0.0573 -0.02376 345 -0.0510 -0.01810 346 -0.0470 -0.01476 347 -0.0228 -0.00300 348 -0.0199 -0.00238 349 0.0998 -0.00000 350 0.1328 -0.00000 351 0.1341 -0.00000 352 0.1713 -0.00000 353 0.1764 -0.00000 354 0.1987 -0.00000 355 0.2056 -0.00000 356 0.2114 -0.00000 357 0.4011 -0.00000 358 0.5183 -0.00000 359 0.5381 -0.00000 360 0.5400 -0.00000 361 0.6357 -0.00000 362 0.6767 -0.00000 363 0.7161 -0.00000 364 0.7210 -0.00000 365 0.7580 -0.00000 366 0.8556 -0.00000 367 1.3475 0.00000 368 1.4730 0.00000 369 1.4800 0.00000 370 1.5490 0.00000 371 1.6441 0.00000 372 1.7461 0.00000 373 1.7910 0.00000 374 1.8463 0.00000 375 1.8481 0.00000 376 1.9357 0.00000 377 2.0381 0.00000 378 2.1687 0.00000 379 2.1805 0.00000 380 2.3513 0.00000 381 2.3623 0.00000 382 2.8074 0.00000 383 2.8403 0.00000 384 2.8578 0.00000 385 2.8878 0.00000 386 3.0333 0.00000 387 3.1451 0.00000 388 3.3912 0.00000 389 3.3936 0.00000 390 3.4238 0.00000 391 3.4460 0.00000 392 3.8282 0.00000 393 3.8704 0.00000 394 3.9564 0.00000 395 4.0339 0.00000 396 4.1061 0.00000 397 4.1666 0.00000 398 4.1921 0.00000 399 4.3139 0.00000 400 4.3329 0.00000 401 4.6346 0.00000 402 4.9450 0.00000 403 5.1092 0.00000 404 5.1214 0.00000 405 5.1258 0.00000 406 5.2081 0.00000 407 5.3164 0.00000 408 5.3421 0.00000 409 5.4224 0.00000 410 5.4462 0.00000 411 5.5206 0.00000 412 5.5598 0.00000 413 5.6030 0.00000 414 5.7044 0.00000 415 5.8101 0.00000 416 5.8164 0.00000 417 5.8977 0.00000 418 5.9139 0.00000 419 5.9999 0.00000 420 6.0177 0.00000 421 6.0413 0.00000 422 6.0581 0.00000 423 6.0640 0.00000 424 6.0757 0.00000 425 6.1032 0.00000 426 6.1498 0.00000 427 6.1957 0.00000 428 6.2469 0.00000 429 6.3346 0.00000 430 6.4692 0.00000 431 6.5344 0.00000 432 6.5661 0.00000 433 6.6337 0.00000 434 6.7276 0.00000 435 6.7780 0.00000 436 6.8195 0.00000 437 6.8311 0.00000 438 6.8495 0.00000 439 6.8674 0.00000 440 6.9025 0.00000 441 6.9212 0.00000 442 6.9499 0.00000 443 6.9719 0.00000 444 7.0169 0.00000 445 7.0487 0.00000 446 7.1546 0.00000 447 7.2849 0.00000 448 7.4523 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5482 1.00000 2 -22.2056 1.00000 3 -21.1180 1.00000 4 -20.9104 1.00000 5 -10.7238 1.00000 6 -9.7102 1.00000 7 -9.4952 1.00000 8 -9.2930 1.00000 9 -8.8157 1.00000 10 -8.2081 1.00000 11 -8.2027 1.00000 12 -8.1397 1.00000 13 -7.5127 1.00000 14 -7.4026 1.00000 15 -7.3136 1.00000 16 -7.3115 1.00000 17 -7.1871 1.00000 18 -7.0291 1.00000 19 -6.9934 1.00000 20 -6.9822 1.00000 21 -6.9758 1.00000 22 -6.9687 1.00000 23 -6.8633 1.00000 24 -6.7995 1.00000 25 -6.7916 1.00000 26 -6.7413 1.00000 27 -6.7024 1.00000 28 -6.6886 1.00000 29 -6.6428 1.00000 30 -6.6362 1.00000 31 -6.6012 1.00000 32 -6.5746 1.00000 33 -6.5719 1.00000 34 -6.4758 1.00000 35 -6.4682 1.00000 36 -6.4409 1.00000 37 -6.3605 1.00000 38 -6.3567 1.00000 39 -6.3472 1.00000 40 -6.2539 1.00000 41 -6.2405 1.00000 42 -6.2360 1.00000 43 -6.2141 1.00000 44 -6.2079 1.00000 45 -6.1096 1.00000 46 -6.1008 1.00000 47 -6.0888 1.00000 48 -6.0490 1.00000 49 -5.9986 1.00000 50 -5.9960 1.00000 51 -5.9357 1.00000 52 -5.9269 1.00000 53 -5.9053 1.00000 54 -5.9004 1.00000 55 -5.8827 1.00000 56 -5.8770 1.00000 57 -5.8654 1.00000 58 -5.8507 1.00000 59 -5.8382 1.00000 60 -5.8352 1.00000 61 -5.8285 1.00000 62 -5.8263 1.00000 63 -5.8227 1.00000 64 -5.8184 1.00000 65 -5.7463 1.00000 66 -5.7379 1.00000 67 -5.6759 1.00000 68 -5.6656 1.00000 69 -5.6150 1.00000 70 -5.6010 1.00000 71 -5.5714 1.00000 72 -5.5306 1.00000 73 -5.4927 1.00000 74 -5.4783 1.00000 75 -5.4767 1.00000 76 -5.4129 1.00000 77 -5.4088 1.00000 78 -5.3688 1.00000 79 -5.2895 1.00000 80 -5.2870 1.00000 81 -5.1744 1.00000 82 -5.1726 1.00000 83 -5.1115 1.00000 84 -5.1018 1.00000 85 -5.0657 1.00000 86 -5.0564 1.00000 87 -5.0491 1.00000 88 -4.9696 1.00000 89 -4.9592 1.00000 90 -4.9438 1.00000 91 -4.9328 1.00000 92 -4.9002 1.00000 93 -4.8883 1.00000 94 -4.8684 1.00000 95 -4.8603 1.00000 96 -4.8421 1.00000 97 -4.7835 1.00000 98 -4.7687 1.00000 99 -4.7378 1.00000 100 -4.7090 1.00000 101 -4.6891 1.00000 102 -4.6610 1.00000 103 -4.6580 1.00000 104 -4.6321 1.00000 105 -4.6277 1.00000 106 -4.5985 1.00000 107 -4.5878 1.00000 108 -4.5544 1.00000 109 -4.5098 1.00000 110 -4.5026 1.00000 111 -4.4790 1.00000 112 -4.4697 1.00000 113 -4.4438 1.00000 114 -4.4323 1.00000 115 -4.3886 1.00000 116 -4.3809 1.00000 117 -4.3396 1.00000 118 -4.2674 1.00000 119 -4.2499 1.00000 120 -4.2444 1.00000 121 -4.2185 1.00000 122 -4.2027 1.00000 123 -4.1604 1.00000 124 -4.1334 1.00000 125 -4.0892 1.00000 126 -4.0577 1.00000 127 -4.0473 1.00000 128 -4.0417 1.00000 129 -4.0161 1.00000 130 -4.0127 1.00000 131 -3.9880 1.00000 132 -3.9451 1.00000 133 -3.9408 1.00000 134 -3.9379 1.00000 135 -3.9314 1.00000 136 -3.9217 1.00000 137 -3.8895 1.00000 138 -3.8807 1.00000 139 -3.8698 1.00000 140 -3.8598 1.00000 141 -3.8436 1.00000 142 -3.8250 1.00000 143 -3.8153 1.00000 144 -3.7948 1.00000 145 -3.7656 1.00000 146 -3.7443 1.00000 147 -3.7285 1.00000 148 -3.6550 1.00000 149 -3.6438 1.00000 150 -3.6372 1.00000 151 -3.6306 1.00000 152 -3.6235 1.00000 153 -3.6195 1.00000 154 -3.5985 1.00000 155 -3.5609 1.00000 156 -3.5511 1.00000 157 -3.5353 1.00000 158 -3.5117 1.00000 159 -3.5065 1.00000 160 -3.4805 1.00000 161 -3.4750 1.00000 162 -3.4452 1.00000 163 -3.4354 1.00000 164 -3.4324 1.00000 165 -3.4217 1.00000 166 -3.4170 1.00000 167 -3.4021 1.00000 168 -3.3850 1.00000 169 -3.3768 1.00000 170 -3.3683 1.00000 171 -3.3181 1.00000 172 -3.3092 1.00000 173 -3.2954 1.00000 174 -3.2871 1.00000 175 -3.2830 1.00000 176 -3.2687 1.00000 177 -3.2524 1.00000 178 -3.2492 1.00000 179 -3.2339 1.00000 180 -3.2273 1.00000 181 -3.2217 1.00000 182 -3.1892 1.00000 183 -3.1720 1.00000 184 -3.1572 1.00000 185 -3.1458 1.00000 186 -3.1257 1.00000 187 -3.1218 1.00000 188 -3.1086 1.00000 189 -3.0910 1.00000 190 -3.0889 1.00000 191 -3.0739 1.00000 192 -3.0715 1.00000 193 -3.0634 1.00000 194 -3.0578 1.00000 195 -3.0428 1.00000 196 -3.0373 1.00000 197 -3.0317 1.00000 198 -3.0205 1.00000 199 -2.9752 1.00000 200 -2.9622 1.00000 201 -2.8852 1.00000 202 -2.8650 1.00000 203 -2.8596 1.00000 204 -2.8156 1.00000 205 -2.7918 1.00000 206 -2.7763 1.00000 207 -2.7698 1.00000 208 -2.7559 1.00000 209 -2.7394 1.00000 210 -2.7095 1.00000 211 -2.6600 1.00000 212 -2.6454 1.00000 213 -2.6405 1.00000 214 -2.6343 1.00000 215 -2.6176 1.00000 216 -2.4976 1.00000 217 -2.4882 1.00000 218 -2.4793 1.00000 219 -2.4750 1.00000 220 -2.4584 1.00000 221 -2.4400 1.00000 222 -2.3230 1.00000 223 -2.3191 1.00000 224 -2.3125 1.00000 225 -2.3091 1.00000 226 -2.3026 1.00000 227 -2.3011 1.00000 228 -2.2947 1.00000 229 -2.2893 1.00000 230 -2.2790 1.00000 231 -2.2717 1.00000 232 -2.2561 1.00000 233 -2.2312 1.00000 234 -2.2131 1.00000 235 -2.1982 1.00000 236 -2.1910 1.00000 237 -2.1819 1.00000 238 -2.1079 1.00000 239 -2.0999 1.00000 240 -2.0967 1.00000 241 -2.0917 1.00000 242 -2.0474 1.00000 243 -2.0337 1.00000 244 -2.0122 1.00000 245 -1.9611 1.00000 246 -1.9260 1.00000 247 -1.8996 1.00000 248 -1.8939 1.00000 249 -1.8607 1.00000 250 -1.8475 1.00000 251 -1.8293 1.00000 252 -1.8201 1.00000 253 -1.7454 1.00000 254 -1.7401 1.00000 255 -1.7200 1.00000 256 -1.7037 1.00000 257 -1.6430 1.00000 258 -1.6399 1.00000 259 -1.5567 1.00000 260 -1.5425 1.00000 261 -1.5339 1.00000 262 -1.5168 1.00000 263 -1.5058 1.00000 264 -1.4966 1.00000 265 -1.4935 1.00000 266 -1.4538 1.00000 267 -1.4447 1.00000 268 -1.3642 1.00000 269 -1.3497 1.00000 270 -1.3330 1.00000 271 -1.3273 1.00000 272 -1.3191 1.00000 273 -1.3059 1.00000 274 -1.2769 1.00000 275 -1.2713 1.00000 276 -1.2540 1.00000 277 -1.2483 1.00000 278 -1.2394 1.00000 279 -1.2326 1.00000 280 -1.2269 1.00000 281 -1.2033 1.00000 282 -1.1952 1.00000 283 -1.1834 1.00000 284 -1.1617 1.00000 285 -1.1391 1.00000 286 -1.1298 1.00000 287 -1.1148 1.00000 288 -1.0862 1.00000 289 -1.0601 1.00000 290 -1.0363 1.00000 291 -1.0308 1.00000 292 -0.9888 1.00000 293 -0.9752 1.00000 294 -0.9730 1.00000 295 -0.9696 1.00000 296 -0.9559 1.00000 297 -0.9295 1.00000 298 -0.8195 1.00000 299 -0.8062 1.00000 300 -0.7757 1.00000 301 -0.7631 1.00000 302 -0.7506 1.00000 303 -0.7466 1.00000 304 -0.7279 1.00000 305 -0.7026 1.00000 306 -0.6799 1.00000 307 -0.6473 1.00000 308 -0.6347 1.00000 309 -0.6169 1.00000 310 -0.5804 1.00000 311 -0.5669 1.00000 312 -0.5632 1.00000 313 -0.5495 1.00000 314 -0.5162 1.00000 315 -0.5011 1.00000 316 -0.4956 1.00000 317 -0.4573 1.00000 318 -0.4496 1.00000 319 -0.4429 1.00000 320 -0.4219 1.00000 321 -0.3890 1.00000 322 -0.3835 1.00000 323 -0.3522 1.00000 324 -0.3450 1.00000 325 -0.3240 1.00000 326 -0.3212 1.00000 327 -0.3121 1.00000 328 -0.3043 1.00001 329 -0.3029 1.00001 330 -0.2709 1.00048 331 -0.2658 1.00079 332 -0.2575 1.00165 333 -0.2566 1.00178 334 -0.2424 1.00535 335 -0.2354 1.00858 336 -0.1934 1.03414 337 -0.1511 0.73546 338 -0.1268 0.33831 339 -0.1223 0.27000 340 -0.1124 0.14017 341 -0.0711 -0.03448 342 -0.0639 -0.02975 343 -0.0591 -0.02545 344 -0.0555 -0.02211 345 -0.0519 -0.01887 346 -0.0489 -0.01631 347 -0.0230 -0.00303 348 -0.0200 -0.00240 349 0.0991 -0.00000 350 0.1271 -0.00000 351 0.1345 -0.00000 352 0.1711 -0.00000 353 0.1753 -0.00000 354 0.1981 -0.00000 355 0.2061 -0.00000 356 0.2117 -0.00000 357 0.4023 -0.00000 358 0.5183 -0.00000 359 0.5373 -0.00000 360 0.5398 -0.00000 361 0.6364 -0.00000 362 0.6764 -0.00000 363 0.7164 -0.00000 364 0.7238 -0.00000 365 0.7654 -0.00000 366 0.8520 -0.00000 367 1.3451 0.00000 368 1.4723 0.00000 369 1.4798 0.00000 370 1.5522 0.00000 371 1.6413 0.00000 372 1.7464 0.00000 373 1.7890 0.00000 374 1.8458 0.00000 375 1.8479 0.00000 376 1.9357 0.00000 377 2.0432 0.00000 378 2.1698 0.00000 379 2.1761 0.00000 380 2.3515 0.00000 381 2.3575 0.00000 382 2.8102 0.00000 383 2.8395 0.00000 384 2.8542 0.00000 385 2.8900 0.00000 386 3.0359 0.00000 387 3.1323 0.00000 388 3.3921 0.00000 389 3.3934 0.00000 390 3.4238 0.00000 391 3.4414 0.00000 392 3.8302 0.00000 393 3.8595 0.00000 394 3.9838 0.00000 395 4.0234 0.00000 396 4.0987 0.00000 397 4.1640 0.00000 398 4.2030 0.00000 399 4.3160 0.00000 400 4.3340 0.00000 401 4.6472 0.00000 402 4.9529 0.00000 403 5.0488 0.00000 404 5.1204 0.00000 405 5.1260 0.00000 406 5.2364 0.00000 407 5.3131 0.00000 408 5.3466 0.00000 409 5.3900 0.00000 410 5.4736 0.00000 411 5.5313 0.00000 412 5.5823 0.00000 413 5.6113 0.00000 414 5.7367 0.00000 415 5.7845 0.00000 416 5.8167 0.00000 417 5.8629 0.00000 418 5.9340 0.00000 419 5.9977 0.00000 420 6.0183 0.00000 421 6.0401 0.00000 422 6.0575 0.00000 423 6.0635 0.00000 424 6.0761 0.00000 425 6.0926 0.00000 426 6.1305 0.00000 427 6.1839 0.00000 428 6.2146 0.00000 429 6.3807 0.00000 430 6.4944 0.00000 431 6.5169 0.00000 432 6.5390 0.00000 433 6.5941 0.00000 434 6.6964 0.00000 435 6.7689 0.00000 436 6.8110 0.00000 437 6.8341 0.00000 438 6.8534 0.00000 439 6.8818 0.00000 440 6.9225 0.00000 441 6.9569 0.00000 442 6.9937 0.00000 443 7.0153 0.00000 444 7.0544 0.00000 445 7.1435 0.00000 446 7.1957 0.00000 447 7.2749 0.00000 448 7.4013 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5482 1.00000 2 -22.2055 1.00000 3 -21.1181 1.00000 4 -20.9104 1.00000 5 -10.7239 1.00000 6 -9.7104 1.00000 7 -9.4954 1.00000 8 -9.2932 1.00000 9 -8.8159 1.00000 10 -8.2055 1.00000 11 -8.2038 1.00000 12 -8.1397 1.00000 13 -7.5163 1.00000 14 -7.3976 1.00000 15 -7.3148 1.00000 16 -7.3098 1.00000 17 -7.1883 1.00000 18 -7.0284 1.00000 19 -6.9852 1.00000 20 -6.9817 1.00000 21 -6.9724 1.00000 22 -6.9695 1.00000 23 -6.8881 1.00000 24 -6.7956 1.00000 25 -6.7889 1.00000 26 -6.7412 1.00000 27 -6.7039 1.00000 28 -6.6890 1.00000 29 -6.6399 1.00000 30 -6.6390 1.00000 31 -6.6004 1.00000 32 -6.5727 1.00000 33 -6.5699 1.00000 34 -6.4743 1.00000 35 -6.4721 1.00000 36 -6.4384 1.00000 37 -6.3590 1.00000 38 -6.3557 1.00000 39 -6.3465 1.00000 40 -6.2497 1.00000 41 -6.2440 1.00000 42 -6.2365 1.00000 43 -6.2147 1.00000 44 -6.2128 1.00000 45 -6.1069 1.00000 46 -6.1039 1.00000 47 -6.0860 1.00000 48 -6.0475 1.00000 49 -5.9993 1.00000 50 -5.9978 1.00000 51 -5.9262 1.00000 52 -5.9233 1.00000 53 -5.9080 1.00000 54 -5.8990 1.00000 55 -5.8816 1.00000 56 -5.8795 1.00000 57 -5.8584 1.00000 58 -5.8513 1.00000 59 -5.8439 1.00000 60 -5.8350 1.00000 61 -5.8294 1.00000 62 -5.8264 1.00000 63 -5.8217 1.00000 64 -5.8183 1.00000 65 -5.7429 1.00000 66 -5.7408 1.00000 67 -5.6777 1.00000 68 -5.6650 1.00000 69 -5.6200 1.00000 70 -5.6037 1.00000 71 -5.5742 1.00000 72 -5.5192 1.00000 73 -5.4939 1.00000 74 -5.4800 1.00000 75 -5.4770 1.00000 76 -5.4151 1.00000 77 -5.4091 1.00000 78 -5.3711 1.00000 79 -5.2873 1.00000 80 -5.2846 1.00000 81 -5.1761 1.00000 82 -5.1719 1.00000 83 -5.1193 1.00000 84 -5.1007 1.00000 85 -5.0666 1.00000 86 -5.0567 1.00000 87 -5.0478 1.00000 88 -4.9700 1.00000 89 -4.9576 1.00000 90 -4.9484 1.00000 91 -4.9298 1.00000 92 -4.9006 1.00000 93 -4.8893 1.00000 94 -4.8697 1.00000 95 -4.8625 1.00000 96 -4.8314 1.00000 97 -4.7997 1.00000 98 -4.7617 1.00000 99 -4.7433 1.00000 100 -4.7064 1.00000 101 -4.6795 1.00000 102 -4.6623 1.00000 103 -4.6527 1.00000 104 -4.6317 1.00000 105 -4.6240 1.00000 106 -4.6004 1.00000 107 -4.5776 1.00000 108 -4.5560 1.00000 109 -4.5151 1.00000 110 -4.4970 1.00000 111 -4.4876 1.00000 112 -4.4736 1.00000 113 -4.4418 1.00000 114 -4.4323 1.00000 115 -4.3899 1.00000 116 -4.3821 1.00000 117 -4.3375 1.00000 118 -4.2753 1.00000 119 -4.2528 1.00000 120 -4.2494 1.00000 121 -4.2145 1.00000 122 -4.2016 1.00000 123 -4.1495 1.00000 124 -4.1289 1.00000 125 -4.0886 1.00000 126 -4.0587 1.00000 127 -4.0434 1.00000 128 -4.0413 1.00000 129 -4.0208 1.00000 130 -4.0098 1.00000 131 -3.9904 1.00000 132 -3.9443 1.00000 133 -3.9397 1.00000 134 -3.9369 1.00000 135 -3.9287 1.00000 136 -3.9124 1.00000 137 -3.8882 1.00000 138 -3.8755 1.00000 139 -3.8699 1.00000 140 -3.8610 1.00000 141 -3.8430 1.00000 142 -3.8281 1.00000 143 -3.8185 1.00000 144 -3.8051 1.00000 145 -3.7751 1.00000 146 -3.7634 1.00000 147 -3.7290 1.00000 148 -3.6558 1.00000 149 -3.6427 1.00000 150 -3.6406 1.00000 151 -3.6308 1.00000 152 -3.6217 1.00000 153 -3.6124 1.00000 154 -3.5978 1.00000 155 -3.5527 1.00000 156 -3.5497 1.00000 157 -3.5328 1.00000 158 -3.5153 1.00000 159 -3.5120 1.00000 160 -3.4841 1.00000 161 -3.4674 1.00000 162 -3.4468 1.00000 163 -3.4394 1.00000 164 -3.4339 1.00000 165 -3.4217 1.00000 166 -3.4158 1.00000 167 -3.4107 1.00000 168 -3.3934 1.00000 169 -3.3758 1.00000 170 -3.3702 1.00000 171 -3.3192 1.00000 172 -3.3134 1.00000 173 -3.2973 1.00000 174 -3.2830 1.00000 175 -3.2803 1.00000 176 -3.2670 1.00000 177 -3.2601 1.00000 178 -3.2491 1.00000 179 -3.2351 1.00000 180 -3.2270 1.00000 181 -3.2169 1.00000 182 -3.1889 1.00000 183 -3.1727 1.00000 184 -3.1603 1.00000 185 -3.1464 1.00000 186 -3.1231 1.00000 187 -3.1121 1.00000 188 -3.1073 1.00000 189 -3.0948 1.00000 190 -3.0831 1.00000 191 -3.0780 1.00000 192 -3.0710 1.00000 193 -3.0575 1.00000 194 -3.0507 1.00000 195 -3.0374 1.00000 196 -3.0333 1.00000 197 -3.0308 1.00000 198 -3.0162 1.00000 199 -2.9882 1.00000 200 -2.9620 1.00000 201 -2.8766 1.00000 202 -2.8724 1.00000 203 -2.8531 1.00000 204 -2.8091 1.00000 205 -2.7932 1.00000 206 -2.7856 1.00000 207 -2.7648 1.00000 208 -2.7548 1.00000 209 -2.7418 1.00000 210 -2.7243 1.00000 211 -2.6598 1.00000 212 -2.6510 1.00000 213 -2.6440 1.00000 214 -2.6356 1.00000 215 -2.6213 1.00000 216 -2.4980 1.00000 217 -2.4918 1.00000 218 -2.4766 1.00000 219 -2.4738 1.00000 220 -2.4643 1.00000 221 -2.4248 1.00000 222 -2.3231 1.00000 223 -2.3165 1.00000 224 -2.3110 1.00000 225 -2.3050 1.00000 226 -2.3004 1.00000 227 -2.2990 1.00000 228 -2.2950 1.00000 229 -2.2892 1.00000 230 -2.2816 1.00000 231 -2.2722 1.00000 232 -2.2496 1.00000 233 -2.2303 1.00000 234 -2.2066 1.00000 235 -2.2030 1.00000 236 -2.1871 1.00000 237 -2.1811 1.00000 238 -2.1072 1.00000 239 -2.1028 1.00000 240 -2.0940 1.00000 241 -2.0897 1.00000 242 -2.0467 1.00000 243 -2.0315 1.00000 244 -2.0236 1.00000 245 -1.9590 1.00000 246 -1.9267 1.00000 247 -1.8991 1.00000 248 -1.8901 1.00000 249 -1.8534 1.00000 250 -1.8427 1.00000 251 -1.8380 1.00000 252 -1.8267 1.00000 253 -1.7458 1.00000 254 -1.7370 1.00000 255 -1.7158 1.00000 256 -1.7099 1.00000 257 -1.6432 1.00000 258 -1.6358 1.00000 259 -1.5643 1.00000 260 -1.5418 1.00000 261 -1.5383 1.00000 262 -1.5151 1.00000 263 -1.5098 1.00000 264 -1.4950 1.00000 265 -1.4921 1.00000 266 -1.4529 1.00000 267 -1.4437 1.00000 268 -1.3611 1.00000 269 -1.3497 1.00000 270 -1.3362 1.00000 271 -1.3286 1.00000 272 -1.3221 1.00000 273 -1.3093 1.00000 274 -1.2734 1.00000 275 -1.2678 1.00000 276 -1.2514 1.00000 277 -1.2413 1.00000 278 -1.2342 1.00000 279 -1.2302 1.00000 280 -1.2250 1.00000 281 -1.2003 1.00000 282 -1.1955 1.00000 283 -1.1858 1.00000 284 -1.1636 1.00000 285 -1.1390 1.00000 286 -1.1277 1.00000 287 -1.1146 1.00000 288 -1.0883 1.00000 289 -1.0764 1.00000 290 -1.0356 1.00000 291 -1.0330 1.00000 292 -0.9869 1.00000 293 -0.9749 1.00000 294 -0.9705 1.00000 295 -0.9685 1.00000 296 -0.9521 1.00000 297 -0.9277 1.00000 298 -0.8173 1.00000 299 -0.8056 1.00000 300 -0.7902 1.00000 301 -0.7621 1.00000 302 -0.7527 1.00000 303 -0.7481 1.00000 304 -0.7089 1.00000 305 -0.7008 1.00000 306 -0.6863 1.00000 307 -0.6454 1.00000 308 -0.6336 1.00000 309 -0.6167 1.00000 310 -0.5770 1.00000 311 -0.5674 1.00000 312 -0.5633 1.00000 313 -0.5512 1.00000 314 -0.5165 1.00000 315 -0.5031 1.00000 316 -0.5027 1.00000 317 -0.4547 1.00000 318 -0.4505 1.00000 319 -0.4450 1.00000 320 -0.4216 1.00000 321 -0.3895 1.00000 322 -0.3850 1.00000 323 -0.3521 1.00000 324 -0.3415 1.00000 325 -0.3308 1.00000 326 -0.3247 1.00000 327 -0.3138 1.00000 328 -0.3018 1.00002 329 -0.2996 1.00002 330 -0.2683 1.00062 331 -0.2664 1.00074 332 -0.2581 1.00157 333 -0.2551 1.00201 334 -0.2454 1.00431 335 -0.2336 1.00959 336 -0.2051 1.03278 337 -0.1494 0.70993 338 -0.1283 0.36323 339 -0.1186 0.21763 340 -0.1113 0.12789 341 -0.0679 -0.03276 342 -0.0593 -0.02559 343 -0.0556 -0.02224 344 -0.0536 -0.02037 345 -0.0487 -0.01616 346 -0.0450 -0.01325 347 -0.0227 -0.00296 348 -0.0194 -0.00228 349 0.1179 -0.00000 350 0.1327 -0.00000 351 0.1353 -0.00000 352 0.1614 -0.00000 353 0.1722 -0.00000 354 0.1915 -0.00000 355 0.2056 -0.00000 356 0.2112 -0.00000 357 0.3930 -0.00000 358 0.5254 -0.00000 359 0.5390 -0.00000 360 0.5393 -0.00000 361 0.6398 -0.00000 362 0.6656 -0.00000 363 0.7174 -0.00000 364 0.7248 -0.00000 365 0.7766 -0.00000 366 0.8251 -0.00000 367 1.3468 0.00000 368 1.4773 0.00000 369 1.4799 0.00000 370 1.5307 0.00000 371 1.6521 0.00000 372 1.7557 0.00000 373 1.7913 0.00000 374 1.8441 0.00000 375 1.8479 0.00000 376 1.9553 0.00000 377 2.0298 0.00000 378 2.1656 0.00000 379 2.1733 0.00000 380 2.3492 0.00000 381 2.3562 0.00000 382 2.8144 0.00000 383 2.8385 0.00000 384 2.8573 0.00000 385 2.8787 0.00000 386 3.0124 0.00000 387 3.1643 0.00000 388 3.3910 0.00000 389 3.3955 0.00000 390 3.4110 0.00000 391 3.4464 0.00000 392 3.8397 0.00000 393 3.8852 0.00000 394 3.9474 0.00000 395 4.0093 0.00000 396 4.1247 0.00000 397 4.1606 0.00000 398 4.1791 0.00000 399 4.3218 0.00000 400 4.3389 0.00000 401 4.6509 0.00000 402 4.9125 0.00000 403 5.1050 0.00000 404 5.1221 0.00000 405 5.1328 0.00000 406 5.2177 0.00000 407 5.3163 0.00000 408 5.3698 0.00000 409 5.3929 0.00000 410 5.4769 0.00000 411 5.5150 0.00000 412 5.5597 0.00000 413 5.5903 0.00000 414 5.7173 0.00000 415 5.7834 0.00000 416 5.8525 0.00000 417 5.8628 0.00000 418 5.9187 0.00000 419 5.9909 0.00000 420 6.0223 0.00000 421 6.0389 0.00000 422 6.0551 0.00000 423 6.0687 0.00000 424 6.0768 0.00000 425 6.0880 0.00000 426 6.1400 0.00000 427 6.1719 0.00000 428 6.2069 0.00000 429 6.3470 0.00000 430 6.4694 0.00000 431 6.5246 0.00000 432 6.5729 0.00000 433 6.6814 0.00000 434 6.7118 0.00000 435 6.7587 0.00000 436 6.7967 0.00000 437 6.8455 0.00000 438 6.8654 0.00000 439 6.8740 0.00000 440 6.9026 0.00000 441 6.9611 0.00000 442 6.9801 0.00000 443 7.0101 0.00000 444 7.0616 0.00000 445 7.1474 0.00000 446 7.2329 0.00000 447 7.2736 0.00000 448 7.3043 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5482 1.00000 2 -22.2056 1.00000 3 -21.1181 1.00000 4 -20.9104 1.00000 5 -10.7239 1.00000 6 -9.7102 1.00000 7 -9.2939 1.00000 8 -9.0373 1.00000 9 -9.0284 1.00000 10 -9.0255 1.00000 11 -7.7180 1.00000 12 -7.6889 1.00000 13 -7.6847 1.00000 14 -7.4002 1.00000 15 -7.3361 1.00000 16 -7.3275 1.00000 17 -7.3230 1.00000 18 -6.9202 1.00000 19 -6.8612 1.00000 20 -6.8593 1.00000 21 -6.8566 1.00000 22 -6.8538 1.00000 23 -6.8482 1.00000 24 -6.8311 1.00000 25 -6.7061 1.00000 26 -6.6899 1.00000 27 -6.5993 1.00000 28 -6.5819 1.00000 29 -6.5718 1.00000 30 -6.5525 1.00000 31 -6.5497 1.00000 32 -6.5458 1.00000 33 -6.4996 1.00000 34 -6.4973 1.00000 35 -6.4944 1.00000 36 -6.4918 1.00000 37 -6.4879 1.00000 38 -6.4831 1.00000 39 -6.3648 1.00000 40 -6.3548 1.00000 41 -6.3482 1.00000 42 -6.3434 1.00000 43 -6.3412 1.00000 44 -6.3374 1.00000 45 -6.2959 1.00000 46 -6.2933 1.00000 47 -6.2889 1.00000 48 -6.0591 1.00000 49 -6.0521 1.00000 50 -6.0488 1.00000 51 -6.0448 1.00000 52 -6.0436 1.00000 53 -6.0399 1.00000 54 -5.9320 1.00000 55 -5.9239 1.00000 56 -5.9182 1.00000 57 -5.8825 1.00000 58 -5.8576 1.00000 59 -5.8528 1.00000 60 -5.8487 1.00000 61 -5.8481 1.00000 62 -5.8460 1.00000 63 -5.5980 1.00000 64 -5.5712 1.00000 65 -5.5645 1.00000 66 -5.5538 1.00000 67 -5.5498 1.00000 68 -5.5474 1.00000 69 -5.5455 1.00000 70 -5.5430 1.00000 71 -5.5394 1.00000 72 -5.5252 1.00000 73 -5.5087 1.00000 74 -5.5045 1.00000 75 -5.4269 1.00000 76 -5.4153 1.00000 77 -5.4121 1.00000 78 -5.4025 1.00000 79 -5.3991 1.00000 80 -5.3960 1.00000 81 -5.3871 1.00000 82 -5.2850 1.00000 83 -5.2818 1.00000 84 -5.2572 1.00000 85 -5.0860 1.00000 86 -5.0576 1.00000 87 -5.0431 1.00000 88 -4.9538 1.00000 89 -4.9386 1.00000 90 -4.9332 1.00000 91 -4.9311 1.00000 92 -4.9270 1.00000 93 -4.9227 1.00000 94 -4.9113 1.00000 95 -4.9085 1.00000 96 -4.9029 1.00000 97 -4.8976 1.00000 98 -4.8799 1.00000 99 -4.7930 1.00000 100 -4.7795 1.00000 101 -4.7771 1.00000 102 -4.7288 1.00000 103 -4.6615 1.00000 104 -4.5994 1.00000 105 -4.5943 1.00000 106 -4.5847 1.00000 107 -4.5779 1.00000 108 -4.5719 1.00000 109 -4.5664 1.00000 110 -4.5373 1.00000 111 -4.4333 1.00000 112 -4.4315 1.00000 113 -4.4176 1.00000 114 -4.3153 1.00000 115 -4.3114 1.00000 116 -4.2813 1.00000 117 -4.2607 1.00000 118 -4.2122 1.00000 119 -4.2071 1.00000 120 -4.2050 1.00000 121 -4.2013 1.00000 122 -4.2002 1.00000 123 -4.1976 1.00000 124 -4.1958 1.00000 125 -4.1874 1.00000 126 -4.1835 1.00000 127 -4.1807 1.00000 128 -4.1712 1.00000 129 -4.0607 1.00000 130 -3.9321 1.00000 131 -3.9137 1.00000 132 -3.9050 1.00000 133 -3.8921 1.00000 134 -3.8820 1.00000 135 -3.8776 1.00000 136 -3.8725 1.00000 137 -3.8691 1.00000 138 -3.8520 1.00000 139 -3.8307 1.00000 140 -3.8099 1.00000 141 -3.7913 1.00000 142 -3.7396 1.00000 143 -3.7359 1.00000 144 -3.7304 1.00000 145 -3.7262 1.00000 146 -3.7202 1.00000 147 -3.7158 1.00000 148 -3.6386 1.00000 149 -3.6329 1.00000 150 -3.6292 1.00000 151 -3.6257 1.00000 152 -3.6249 1.00000 153 -3.6213 1.00000 154 -3.6165 1.00000 155 -3.5959 1.00000 156 -3.5893 1.00000 157 -3.5637 1.00000 158 -3.5590 1.00000 159 -3.5484 1.00000 160 -3.5441 1.00000 161 -3.5349 1.00000 162 -3.5215 1.00000 163 -3.4907 1.00000 164 -3.4809 1.00000 165 -3.4532 1.00000 166 -3.4205 1.00000 167 -3.4116 1.00000 168 -3.3818 1.00000 169 -3.3492 1.00000 170 -3.3433 1.00000 171 -3.3392 1.00000 172 -3.3347 1.00000 173 -3.3307 1.00000 174 -3.3264 1.00000 175 -3.3229 1.00000 176 -3.3191 1.00000 177 -3.3071 1.00000 178 -3.2966 1.00000 179 -3.2937 1.00000 180 -3.2775 1.00000 181 -3.2504 1.00000 182 -3.2484 1.00000 183 -3.2401 1.00000 184 -3.1975 1.00000 185 -3.1941 1.00000 186 -3.1892 1.00000 187 -3.1833 1.00000 188 -3.1643 1.00000 189 -3.1615 1.00000 190 -3.1492 1.00000 191 -3.1146 1.00000 192 -3.0855 1.00000 193 -3.0385 1.00000 194 -3.0196 1.00000 195 -3.0133 1.00000 196 -3.0096 1.00000 197 -2.9998 1.00000 198 -2.9064 1.00000 199 -2.9030 1.00000 200 -2.8988 1.00000 201 -2.8955 1.00000 202 -2.8894 1.00000 203 -2.8673 1.00000 204 -2.8408 1.00000 205 -2.8283 1.00000 206 -2.7860 1.00000 207 -2.7698 1.00000 208 -2.7496 1.00000 209 -2.7205 1.00000 210 -2.7138 1.00000 211 -2.6188 1.00000 212 -2.6019 1.00000 213 -2.5985 1.00000 214 -2.3534 1.00000 215 -2.3406 1.00000 216 -2.3363 1.00000 217 -2.2769 1.00000 218 -2.2688 1.00000 219 -2.2601 1.00000 220 -2.2585 1.00000 221 -2.2532 1.00000 222 -2.2463 1.00000 223 -2.2295 1.00000 224 -2.2200 1.00000 225 -2.2145 1.00000 226 -2.1777 1.00000 227 -2.1643 1.00000 228 -2.1570 1.00000 229 -2.1442 1.00000 230 -2.1290 1.00000 231 -2.1180 1.00000 232 -2.1089 1.00000 233 -2.1054 1.00000 234 -2.1009 1.00000 235 -2.0897 1.00000 236 -2.0800 1.00000 237 -2.0735 1.00000 238 -2.0685 1.00000 239 -2.0015 1.00000 240 -1.9913 1.00000 241 -1.9817 1.00000 242 -1.9790 1.00000 243 -1.9743 1.00000 244 -1.9621 1.00000 245 -1.9451 1.00000 246 -1.9400 1.00000 247 -1.8778 1.00000 248 -1.8497 1.00000 249 -1.8437 1.00000 250 -1.8383 1.00000 251 -1.8337 1.00000 252 -1.8298 1.00000 253 -1.8132 1.00000 254 -1.8057 1.00000 255 -1.8012 1.00000 256 -1.7868 1.00000 257 -1.7788 1.00000 258 -1.7530 1.00000 259 -1.7406 1.00000 260 -1.7310 1.00000 261 -1.7239 1.00000 262 -1.5156 1.00000 263 -1.5028 1.00000 264 -1.4705 1.00000 265 -1.3978 1.00000 266 -1.3917 1.00000 267 -1.3896 1.00000 268 -1.3445 1.00000 269 -1.3359 1.00000 270 -1.3312 1.00000 271 -1.3281 1.00000 272 -1.3233 1.00000 273 -1.3046 1.00000 274 -1.2358 1.00000 275 -1.2292 1.00000 276 -1.2106 1.00000 277 -1.1319 1.00000 278 -1.1236 1.00000 279 -1.1209 1.00000 280 -1.1154 1.00000 281 -1.1114 1.00000 282 -1.1086 1.00000 283 -1.0952 1.00000 284 -1.0892 1.00000 285 -1.0676 1.00000 286 -1.0068 1.00000 287 -0.9854 1.00000 288 -0.9745 1.00000 289 -0.9642 1.00000 290 -0.9609 1.00000 291 -0.9562 1.00000 292 -0.9517 1.00000 293 -0.9493 1.00000 294 -0.9445 1.00000 295 -0.9428 1.00000 296 -0.9318 1.00000 297 -0.9185 1.00000 298 -0.9117 1.00000 299 -0.9053 1.00000 300 -0.8996 1.00000 301 -0.8569 1.00000 302 -0.8369 1.00000 303 -0.8029 1.00000 304 -0.7417 1.00000 305 -0.6723 1.00000 306 -0.6633 1.00000 307 -0.6574 1.00000 308 -0.6483 1.00000 309 -0.6441 1.00000 310 -0.6106 1.00000 311 -0.5502 1.00000 312 -0.5457 1.00000 313 -0.5382 1.00000 314 -0.4780 1.00000 315 -0.4740 1.00000 316 -0.4680 1.00000 317 -0.4648 1.00000 318 -0.4563 1.00000 319 -0.4452 1.00000 320 -0.4367 1.00000 321 -0.4341 1.00000 322 -0.4123 1.00000 323 -0.3764 1.00000 324 -0.3716 1.00000 325 -0.3678 1.00000 326 -0.3634 1.00000 327 -0.3573 1.00000 328 -0.3430 1.00000 329 -0.3280 1.00000 330 -0.3210 1.00000 331 -0.3168 1.00000 332 -0.3087 1.00001 333 -0.3064 1.00001 334 -0.3036 1.00001 335 -0.3004 1.00002 336 -0.2974 1.00003 337 -0.2916 1.00005 338 -0.2903 1.00006 339 -0.2797 1.00020 340 -0.2679 1.00065 341 -0.2609 1.00123 342 -0.2557 1.00191 343 -0.1612 0.86597 344 -0.0273 -0.00421 345 -0.0234 -0.00314 346 -0.0192 -0.00223 347 -0.0133 -0.00136 348 -0.0108 -0.00109 349 0.0070 -0.00019 350 0.0299 -0.00001 351 0.0331 -0.00001 352 0.0499 -0.00000 353 0.3078 -0.00000 354 0.3119 -0.00000 355 0.3232 -0.00000 356 0.3278 -0.00000 357 0.3307 -0.00000 358 0.3334 -0.00000 359 0.5374 -0.00000 360 0.5461 -0.00000 361 0.5502 -0.00000 362 0.5566 -0.00000 363 0.5599 -0.00000 364 0.5606 -0.00000 365 0.6516 -0.00000 366 0.6741 -0.00000 367 0.7219 -0.00000 368 0.8021 -0.00000 369 1.0657 -0.00000 370 1.0818 -0.00000 371 1.1985 0.00000 372 1.5652 0.00000 373 1.5864 0.00000 374 1.5949 0.00000 375 1.5987 0.00000 376 1.6442 0.00000 377 1.7238 0.00000 378 2.5650 0.00000 379 2.6212 0.00000 380 2.6655 0.00000 381 2.7390 0.00000 382 2.7834 0.00000 383 2.8964 0.00000 384 3.1624 0.00000 385 3.1656 0.00000 386 3.1694 0.00000 387 3.6331 0.00000 388 3.6399 0.00000 389 3.6467 0.00000 390 3.8131 0.00000 391 3.8583 0.00000 392 3.8595 0.00000 393 3.8849 0.00000 394 3.9070 0.00000 395 4.0043 0.00000 396 4.0978 0.00000 397 4.1098 0.00000 398 4.1196 0.00000 399 4.5067 0.00000 400 4.5127 0.00000 401 4.5240 0.00000 402 4.6594 0.00000 403 4.7713 0.00000 404 4.8104 0.00000 405 4.8171 0.00000 406 4.8832 0.00000 407 5.0054 0.00000 408 5.1827 0.00000 409 5.3381 0.00000 410 5.4218 0.00000 411 5.4800 0.00000 412 5.5888 0.00000 413 5.6846 0.00000 414 5.7536 0.00000 415 5.8351 0.00000 416 5.8797 0.00000 417 5.9074 0.00000 418 5.9430 0.00000 419 5.9596 0.00000 420 5.9964 0.00000 421 6.0442 0.00000 422 6.0840 0.00000 423 6.1361 0.00000 424 6.1824 0.00000 425 6.2316 0.00000 426 6.3124 0.00000 427 6.3811 0.00000 428 6.4595 0.00000 429 6.4986 0.00000 430 6.5082 0.00000 431 6.5555 0.00000 432 6.6126 0.00000 433 6.6203 0.00000 434 6.6650 0.00000 435 6.6955 0.00000 436 6.7051 0.00000 437 6.7211 0.00000 438 6.7840 0.00000 439 6.8815 0.00000 440 6.9990 0.00000 441 7.0559 0.00000 442 7.1451 0.00000 443 7.3918 0.00000 444 7.5059 0.00000 445 7.5640 0.00000 446 7.7145 0.00000 447 7.8065 0.00000 448 7.8626 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 -6.661 -0.000 -0.000 -0.011 -0.000 -6.758 -0.000 -0.000 -0.000 -6.543 -0.000 0.001 -0.012 -0.000 -6.644 -0.000 -0.000 -0.000 -6.535 -0.000 0.001 -0.000 -0.000 -6.637 -0.011 0.001 -0.000 -6.545 0.000 -0.011 0.001 -0.000 -0.000 -0.012 0.001 0.000 -6.661 -0.000 -0.011 0.001 -6.758 -0.000 -0.000 -0.011 -0.000 -6.840 -0.000 -0.000 -0.000 -6.644 -0.000 0.001 -0.011 -0.000 -6.729 -0.000 -0.000 -0.000 -6.637 -0.000 0.001 -0.000 -0.000 -6.722 -0.011 0.001 -0.000 -6.646 0.000 -0.011 0.001 -0.000 -0.000 -0.011 0.001 0.000 -6.759 -0.000 -0.011 0.001 -0.000 -0.000 -0.036 0.000 0.000 -0.000 -0.000 -0.036 -0.000 -0.000 -0.053 0.000 0.000 -0.000 -0.000 -0.053 -0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.002 -0.000 0.000 -0.000 -0.006 -0.000 -0.000 0.000 -0.000 -0.006 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 -0.006 -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 -6.661 -0.000 -0.000 -0.011 -0.000 -6.758 -0.000 -0.000 -0.000 -6.543 -0.000 0.001 -0.012 -0.000 -6.644 -0.000 -0.000 -0.000 -6.535 -0.000 0.001 -0.000 -0.000 -6.637 -0.011 0.001 -0.000 -6.545 0.000 -0.011 0.001 -0.000 -0.000 -0.012 0.001 0.000 -6.661 -0.000 -0.011 0.001 -6.758 -0.000 -0.000 -0.011 -0.000 -6.840 -0.000 -0.000 -0.000 -6.644 -0.000 0.001 -0.011 -0.000 -6.729 -0.000 -0.000 -0.000 -6.637 -0.000 0.001 -0.000 -0.000 -6.722 -0.011 0.001 -0.000 -6.646 0.000 -0.011 0.001 -0.000 -0.000 -0.011 0.001 0.000 -6.759 -0.000 -0.011 0.001 -0.000 -0.000 -0.036 0.000 0.000 -0.000 -0.000 -0.036 -0.000 -0.000 -0.053 0.000 0.000 -0.000 -0.000 -0.053 -0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.002 -0.000 0.000 -0.000 -0.006 -0.000 -0.000 0.000 -0.000 -0.006 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 -0.006 -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 3.150 0.002 -0.003 -0.230 0.001 -2.113 -0.003 0.002 0.052 -0.001 0.001 -0.001 0.001 -0.000 -0.051 -0.000 0.002 4.021 -0.002 0.008 -0.228 -0.003 -2.212 0.002 -0.005 0.057 0.003 -0.000 -0.263 0.000 0.000 0.015 -0.003 -0.002 4.328 -0.003 0.004 0.002 0.002 -2.748 0.001 -0.002 0.860 -0.141 0.001 -0.325 -0.001 -0.000 -0.230 0.008 -0.003 4.001 0.008 0.060 -0.005 0.001 -2.200 -0.006 -0.005 0.001 0.000 -0.000 -0.264 0.000 0.001 -0.228 0.004 0.008 3.144 -0.001 0.048 -0.002 -0.006 -2.111 -0.003 0.001 -0.048 -0.001 0.001 0.003 -2.113 -0.003 0.002 0.060 -0.001 2.709 0.004 -0.001 0.068 0.001 -0.000 -0.000 -0.001 -0.000 0.050 0.000 -0.003 -2.212 0.002 -0.005 0.048 0.004 2.234 -0.001 0.004 0.073 -0.003 0.001 0.249 -0.000 -0.000 -0.017 0.002 0.002 -2.748 0.001 -0.002 -0.001 -0.001 2.942 0.001 0.001 -0.748 0.098 -0.001 0.379 0.001 0.000 0.052 -0.005 0.001 -2.200 -0.006 0.068 0.004 0.001 2.227 0.005 0.005 -0.001 -0.000 0.001 0.250 0.000 -0.001 0.057 -0.002 -0.006 -2.111 0.001 0.073 0.001 0.005 2.709 0.002 -0.000 0.048 0.001 -0.001 -0.003 0.001 0.003 0.860 -0.005 -0.003 -0.000 -0.003 -0.748 0.005 0.002 2.315 -0.468 0.001 0.187 -0.000 -0.000 -0.001 -0.000 -0.141 0.001 0.001 -0.000 0.001 0.098 -0.001 -0.000 -0.468 0.118 -0.000 -0.068 0.000 0.000 0.001 -0.263 0.001 0.000 -0.048 -0.001 0.249 -0.001 -0.000 0.048 0.001 -0.000 0.279 -0.000 0.000 -0.014 -0.000 0.000 -0.325 -0.000 -0.001 -0.000 -0.000 0.379 0.001 0.001 0.187 -0.068 -0.000 0.153 0.000 0.000 -0.051 0.000 -0.001 -0.264 0.001 0.050 -0.000 0.001 0.250 -0.001 -0.000 0.000 0.000 0.000 0.280 -0.000 -0.000 0.015 -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 0.007 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 0.015 -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) -37.66033 E6 (eV) : -19.9061 E8 (eV) : -17.7543 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386624.08407385803.98059************ -267.78028 127.33962 180.01293 Hartree396843.04348396193.23908************ -143.19930 106.19029 186.47380 E(xc) -2990.33183 -2991.03887 -3010.32557 -0.49957 0.09368 -0.11051 Local ************************801436.80129 389.09674 -227.94535 -366.70629 n-local 307.86440 307.62085 242.65902 -0.02410 -0.66146 -0.89162 augment 3335.70598 3336.67035 3451.66519 0.88171 -0.82286 -0.08762 Kinetic 9846.99562 9853.20717 10182.10685 20.90998 -4.29333 1.16809 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62764 -39.56067 -26.61166 0.00956 -0.01003 -0.03663 ------------------------------------------------------------------------------------- Total -65.41018 -67.78470 0.24858 -0.60526 -0.10944 -0.17784 in kB -33.88620 -35.11634 0.12878 -0.31356 -0.05670 -0.09213 external pressure = -22.96 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.756E+00 0.452E+00 0.286E+04 0.756E+00 -.438E+00 -.286E+04 -.837E-03 -.144E-01 -.992E+00 -.120E-02 -.351E-03 0.206E-02 -.144E+00 -.749E+00 0.287E+04 0.138E+00 0.757E+00 -.286E+04 0.550E-02 -.473E-02 -.100E+01 -.198E-03 -.175E-02 0.154E-02 -.302E+00 -.195E+00 0.287E+04 0.300E+00 0.208E+00 -.286E+04 0.280E-02 -.929E-02 -.101E+01 0.662E-03 -.452E-03 0.200E-02 -.109E+00 -.762E+00 0.287E+04 0.104E+00 0.781E+00 -.287E+04 0.430E-02 -.187E-01 -.105E+01 0.320E-03 -.107E-02 0.136E-02 -.391E+00 -.715E-01 0.286E+04 0.388E+00 0.341E-01 -.286E+04 0.833E-02 0.374E-01 -.101E+01 -.135E-02 0.770E-03 0.134E-02 -.173E+01 -.765E+00 0.286E+04 0.166E+01 0.737E+00 -.286E+04 0.723E-01 0.328E-01 -.104E+01 -.539E-03 0.435E-03 0.124E-02 -.935E+00 0.680E-01 0.287E+04 0.941E+00 -.905E-01 -.287E+04 -.362E-02 0.223E-01 -.104E+01 -.360E-03 0.114E-02 0.181E-02 -.354E-01 -.262E+00 0.286E+04 0.125E-01 0.285E+00 -.286E+04 0.287E-01 -.164E-01 -.101E+01 -.427E-03 -.503E-03 0.789E-03 0.711E-01 0.522E+00 0.287E+04 -.707E-01 -.477E+00 -.286E+04 -.175E-02 -.440E-01 -.106E+01 0.199E-03 -.184E-03 0.107E-02 0.531E+00 0.106E+01 0.286E+04 -.528E+00 -.102E+01 -.286E+04 -.683E-02 -.516E-01 -.102E+01 -.490E-03 0.240E-03 0.104E-02 0.973E-01 0.163E+00 0.287E+04 -.961E-01 -.152E+00 -.286E+04 -.661E-03 -.987E-02 -.105E+01 -.319E-03 -.711E-03 0.106E-02 0.481E+00 0.161E+00 0.287E+04 -.495E+00 -.132E+00 -.286E+04 0.151E-01 -.272E-01 -.104E+01 0.103E-02 0.107E-03 0.101E-02 0.510E+00 -.413E-01 0.287E+04 -.464E+00 0.148E-01 -.286E+04 -.454E-01 0.275E-01 -.104E+01 0.363E-03 0.800E-03 0.973E-03 0.454E+00 0.220E+00 0.287E+04 -.451E+00 -.237E+00 -.287E+04 -.784E-02 0.172E-01 -.102E+01 0.129E-02 0.948E-03 0.965E-03 0.114E+01 0.142E+00 0.286E+04 -.110E+01 -.158E+00 -.286E+04 -.451E-01 0.156E-01 -.102E+01 0.603E-03 -.106E-03 0.495E-03 0.882E+00 0.345E+00 0.287E+04 -.898E+00 -.347E+00 -.287E+04 0.110E-01 -.646E-04 -.945E+00 0.413E-03 0.695E-03 0.384E-03 0.976E+00 -.154E+01 0.106E+04 -.980E+00 0.152E+01 -.106E+04 0.449E-02 0.222E-01 -.417E+00 -.167E-02 -.617E-03 0.370E-02 -.120E+01 0.280E+00 0.106E+04 0.123E+01 -.281E+00 -.106E+04 -.364E-01 -.456E-03 -.391E+00 -.152E-02 0.930E-03 0.369E-02 -.245E+01 -.219E+01 0.106E+04 0.245E+01 0.220E+01 -.106E+04 0.866E-02 -.845E-02 -.442E+00 -.147E-03 -.129E-02 0.371E-02 0.538E+01 0.268E+00 0.106E+04 -.538E+01 -.288E+00 -.106E+04 -.103E-01 0.188E-01 -.404E+00 -.155E-02 0.727E-03 0.335E-02 -.298E+00 0.217E+01 0.106E+04 0.269E+00 -.215E+01 -.106E+04 0.344E-01 -.206E-01 -.408E+00 -.395E-03 -.199E-02 0.365E-02 0.393E+01 0.520E+01 0.106E+04 -.391E+01 -.516E+01 -.105E+04 -.108E-01 -.447E-01 -.425E+00 -.344E-03 -.400E-03 0.337E-02 0.612E+00 -.599E+00 0.106E+04 -.595E+00 0.654E+00 -.106E+04 -.131E-01 -.567E-01 -.373E+00 -.240E-03 -.187E-02 0.394E-02 0.170E+01 0.191E+01 0.105E+04 -.157E+01 -.184E+01 -.105E+04 -.126E+00 -.741E-01 -.501E+00 -.145E-02 0.292E-03 0.407E-02 -.466E+01 -.672E-01 0.107E+04 0.465E+01 0.979E-01 -.107E+04 0.162E-01 -.427E-01 -.413E+00 0.168E-02 0.121E-02 0.284E-02 -.121E+01 -.533E+01 0.106E+04 0.122E+01 0.529E+01 -.106E+04 -.828E-02 0.387E-01 -.474E+00 0.158E-02 -.128E-03 0.316E-02 0.595E+00 -.832E+00 0.107E+04 -.626E+00 0.815E+00 -.107E+04 0.409E-01 0.160E-01 -.390E+00 0.138E-02 0.102E-02 0.251E-02 0.258E+01 -.462E+01 0.106E+04 -.259E+01 0.456E+01 -.106E+04 0.868E-02 0.743E-01 -.428E+00 0.235E-03 0.520E-03 0.319E-02 -.358E+01 0.253E+01 0.106E+04 0.356E+01 -.250E+01 -.106E+04 0.257E-01 -.250E-01 -.485E+00 0.374E-03 0.128E-02 0.360E-02 -.228E-01 0.953E+00 0.106E+04 0.816E-02 -.934E+00 -.106E+04 0.101E-01 -.160E-01 -.433E+00 0.357E-03 -.183E-03 0.355E-02 -.196E+01 0.546E+01 0.106E+04 0.188E+01 -.544E+01 -.106E+04 0.946E-01 -.343E-01 -.416E+00 0.141E-02 0.593E-03 0.285E-02 -.399E+00 -.270E+01 0.106E+04 0.423E+00 0.272E+01 -.106E+04 -.187E-01 0.333E-03 -.419E+00 0.276E-03 -.110E-03 0.392E-02 0.739E+01 0.172E+02 -.752E+03 -.752E+01 -.171E+02 0.752E+03 0.120E+00 -.678E-01 0.110E+00 0.323E-03 -.161E-03 0.411E-02 0.147E+02 -.936E+01 -.757E+03 -.147E+02 0.932E+01 0.757E+03 0.197E-02 0.400E-01 0.266E+00 -.572E-03 0.783E-03 0.393E-02 0.171E+02 0.109E+02 -.793E+03 -.168E+02 -.108E+02 0.793E+03 -.287E+00 -.140E+00 -.173E-01 -.164E-02 -.226E-03 0.443E-02 0.643E+01 -.418E+01 -.773E+03 -.644E+01 0.416E+01 0.772E+03 0.480E-02 0.153E-01 0.370E+00 -.192E-02 0.262E-03 0.363E-02 -.521E+00 0.158E+02 -.771E+03 0.569E+00 -.157E+02 0.771E+03 -.555E-01 -.133E-01 0.425E+00 0.425E-03 -.101E-02 0.422E-02 -.136E+01 -.202E+01 -.782E+03 0.138E+01 0.203E+01 0.781E+03 -.945E-02 -.114E-01 0.410E+00 -.871E-03 -.132E-02 0.354E-02 0.490E+01 0.107E+02 -.776E+03 -.491E+01 -.107E+02 0.776E+03 0.845E-02 0.218E-01 0.386E+00 -.678E-03 -.169E-02 0.429E-02 0.689E+01 -.681E+01 -.772E+03 -.686E+01 0.683E+01 0.772E+03 -.346E-01 -.107E-01 0.440E+00 -.613E-03 0.143E-03 0.404E-02 -.141E+02 -.821E+01 -.768E+03 0.141E+02 0.819E+01 0.768E+03 0.220E-01 0.980E-02 0.383E+00 0.689E-03 0.574E-03 0.260E-02 -.162E+02 0.129E+02 -.745E+03 0.162E+02 -.129E+02 0.744E+03 0.200E-01 0.448E-01 0.379E+00 0.176E-02 0.608E-03 0.335E-02 -.732E+01 -.144E+02 -.737E+03 0.734E+01 0.144E+02 0.737E+03 -.279E-02 0.383E-03 0.244E+00 0.181E-02 0.103E-02 0.295E-02 -.665E+01 0.526E+01 -.772E+03 0.667E+01 -.531E+01 0.772E+03 0.200E-02 0.430E-01 0.471E+00 -.443E-03 0.571E-03 0.367E-02 -.710E+01 -.123E+02 -.775E+03 0.708E+01 0.123E+02 0.774E+03 0.122E-01 0.144E-01 0.421E+00 0.838E-03 -.515E-03 0.310E-02 0.428E-01 -.745E+00 -.779E+03 -.801E-01 0.766E+00 0.779E+03 0.540E-01 -.620E-02 0.437E+00 -.482E-03 -.281E-03 0.408E-02 0.141E+01 -.181E+02 -.762E+03 -.146E+01 0.181E+02 0.761E+03 0.485E-01 -.113E-01 0.465E+00 0.650E-03 0.904E-03 0.363E-02 -.461E+01 0.433E+01 -.781E+03 0.462E+01 -.432E+01 0.781E+03 0.718E-02 -.208E-03 0.349E+00 0.738E-03 0.316E-03 0.407E-02 -.256E+02 0.370E+02 -.239E+04 0.259E+02 -.373E+02 0.239E+04 -.335E+00 0.326E+00 0.226E+01 0.753E-03 -.656E-04 0.225E-02 0.172E+02 0.785E+02 -.258E+04 -.171E+02 -.788E+02 0.258E+04 -.111E+00 0.298E+00 0.994E+00 -.105E-03 -.861E-03 0.248E-02 0.769E+02 0.483E+02 -.247E+04 -.773E+02 -.487E+02 0.247E+04 0.316E+00 0.385E+00 0.252E+01 -.822E-03 -.157E-03 0.253E-02 -.293E+02 0.631E+02 -.259E+04 0.294E+02 -.632E+02 0.259E+04 -.352E-01 0.553E-01 0.649E+00 0.729E-03 -.372E-03 0.200E-02 0.170E+02 -.908E+02 -.250E+04 -.168E+02 0.914E+02 0.250E+04 -.238E+00 -.561E+00 0.922E+00 0.518E-04 0.824E-03 0.223E-02 0.727E+01 -.248E+02 -.263E+04 -.729E+01 0.249E+02 0.263E+04 0.261E-01 -.536E-02 0.896E+00 -.647E-04 0.461E-03 0.185E-02 0.501E+02 -.453E+02 -.258E+04 -.503E+02 0.455E+02 0.258E+04 0.164E+00 -.224E+00 0.829E+00 -.939E-03 0.348E-03 0.217E-02 0.487E+01 0.101E+02 -.263E+04 -.487E+01 -.101E+02 0.263E+04 -.751E-02 0.338E-01 0.965E+00 -.253E-03 -.553E-03 0.187E-02 0.260E+02 0.326E+02 -.262E+04 -.261E+02 -.329E+02 0.262E+04 0.131E+00 0.290E+00 0.114E+01 -.633E-03 -.298E-03 0.197E-02 0.248E+02 0.119E+02 -.261E+04 -.251E+02 -.119E+02 0.261E+04 0.289E+00 0.288E-01 0.112E+01 -.763E-03 0.243E-04 0.169E-02 -.148E+02 0.176E+02 -.263E+04 0.148E+02 -.176E+02 0.263E+04 0.279E-01 0.123E-02 0.965E+00 0.127E-04 0.189E-03 0.148E-02 -.680E+02 0.157E+02 -.256E+04 0.681E+02 -.157E+02 0.256E+04 -.959E-01 -.278E-01 0.678E+00 0.876E-03 0.145E-03 0.126E-02 -.838E+01 -.744E+01 -.263E+04 0.837E+01 0.739E+01 0.263E+04 0.149E-01 0.628E-01 0.987E+00 0.136E-03 -.625E-03 0.140E-02 -.515E+02 -.718E+02 -.256E+04 0.516E+02 0.717E+02 0.256E+04 -.304E-01 0.663E-01 0.254E+00 0.105E-02 0.517E-03 0.121E-02 -.389E+01 -.434E+02 -.262E+04 0.393E+01 0.433E+02 0.262E+04 -.304E-01 0.850E-01 0.950E+00 0.186E-03 0.376E-03 0.149E-02 -.194E+02 -.249E+02 -.262E+04 0.193E+02 0.248E+02 0.262E+04 0.872E-01 0.307E-01 0.979E+00 -.146E-03 0.780E-04 0.112E-02 -.593E+02 0.825E+02 -.289E+03 0.644E+02 -.892E+02 0.289E+03 -.517E+01 0.647E+01 -.163E-01 0.219E-04 -.158E-04 -.115E-03 -.557E+02 -.717E+02 -.275E+03 0.594E+02 0.771E+02 0.274E+03 -.426E+01 -.580E+01 0.182E+01 0.269E-04 0.135E-04 -.910E-04 -.347E+02 0.102E+02 -.312E+03 0.415E+02 -.109E+02 0.313E+03 -.719E+01 0.760E+00 -.117E+01 -.513E-04 0.164E-05 -.863E-04 0.386E+02 -.882E+02 -.319E+03 -.407E+02 0.962E+02 0.320E+03 0.201E+01 -.794E+01 -.974E+00 -.342E-04 -.184E-04 -.895E-04 -.972E-03 0.302E+02 -.173E+04 -.382E+02 -.277E+02 0.174E+04 0.391E+02 -.217E+01 -.758E+01 -.747E-05 -.205E-04 -.647E-03 0.163E+03 0.438E+02 -.186E+04 -.188E+03 -.773E+02 0.186E+04 0.253E+02 0.332E+02 0.155E+01 -.271E-03 -.922E-05 -.574E-03 -.322E+03 0.262E+02 -.147E+04 0.372E+03 -.239E+02 0.146E+04 -.493E+02 -.268E+01 0.109E+02 0.100E-03 0.229E-04 -.539E-03 0.149E+03 -.250E+03 -.149E+04 -.173E+03 0.291E+03 0.149E+04 0.242E+02 -.424E+02 -.437E+00 -.985E-04 0.115E-03 -.473E-03 0.909E+02 0.222E+03 -.156E+04 -.934E+02 -.227E+03 0.156E+04 0.167E+01 0.674E+01 -.196E+01 -.320E-05 0.677E-04 -.458E-03 ----------------------------------------------------------------------------------------------- -.265E+02 0.132E+02 -.173E+01 0.441E-12 -.142E-12 -.387E-11 0.265E+02 -.132E+02 0.157E+01 -.265E-03 0.184E-03 0.160E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05199 6.38774 29.05022 -0.002251 -0.000649 0.012221 9.66718 8.78575 29.04844 -0.001439 0.001106 0.005391 8.28228 6.38768 29.05136 0.001674 0.003865 0.015673 6.89552 8.78767 29.04597 -0.000625 -0.000232 0.006501 12.43894 3.98516 0.00067 0.003990 0.000752 0.024028 11.05256 1.58604 29.04782 0.002123 0.004830 0.022184 9.66751 3.98559 29.04701 0.001375 0.000833 0.012361 2.73734 1.58695 0.00010 0.005304 0.006222 0.026407 15.21038 8.78855 29.04884 -0.001091 0.000243 0.004867 13.82382 6.38763 29.05175 -0.004305 -0.004163 0.015710 12.43877 8.78709 29.04768 0.000221 -0.000239 0.008914 5.51009 6.38755 0.00020 0.001241 0.001443 0.012280 8.28263 1.58492 29.04821 0.000947 0.001700 0.017399 6.89613 3.98597 29.05235 -0.003064 0.000519 0.006676 5.50976 1.58496 29.05236 -0.007954 -0.000624 0.021031 4.12314 3.98602 29.05021 -0.004862 -0.001470 0.026887 12.43864 7.18329 2.29500 -0.001390 0.000588 -0.040854 11.05501 4.78499 2.29350 -0.004780 -0.000765 -0.033245 9.66758 7.18495 2.30014 0.004342 -0.001516 -0.041156 13.82920 4.78199 2.30526 -0.007567 -0.000997 -0.035907 11.05158 9.58570 2.29455 0.004512 -0.002250 -0.038951 4.12408 2.38974 2.30631 0.008295 -0.007577 -0.013622 8.28364 9.58754 2.29151 0.003252 -0.003179 -0.037400 12.45023 2.39035 2.30562 -0.003716 -0.008773 -0.034852 8.28114 4.78573 2.29423 0.010224 -0.010813 -0.050439 6.89670 7.18510 2.29586 0.005329 0.001474 -0.051613 5.50704 4.78320 2.30056 0.011746 0.000180 -0.066641 15.21058 7.18017 2.29420 -0.005553 0.015746 -0.060983 9.66946 2.38455 2.29530 0.001970 0.005178 -0.032578 13.82512 9.58709 2.29470 -0.004221 0.002775 -0.041861 6.88948 2.38752 2.29635 0.012089 -0.013717 -0.048591 16.59852 9.58757 2.29251 0.006443 0.015304 -0.051758 5.50328 3.18262 4.56256 -0.016553 0.006350 -0.006076 4.12637 5.58154 4.55807 0.004970 -0.008392 0.001518 2.75676 3.18816 4.58860 -0.004732 0.006229 0.017593 12.43717 5.57912 4.55159 -0.006083 0.001734 -0.012967 6.89978 0.78198 4.54945 -0.007640 0.001341 -0.013046 11.05631 7.98154 4.54981 0.003021 0.000180 -0.016534 4.12416 0.77632 4.55202 -0.004587 -0.004313 -0.001953 13.82847 7.98470 4.54393 0.000096 0.011605 -0.030077 9.66752 5.57680 4.55454 0.004506 -0.004295 -0.016494 8.28545 3.17478 4.54196 0.013003 -0.012927 -0.047749 6.90136 5.58357 4.54725 0.015900 0.028660 -0.067061 11.05763 3.17771 4.54790 0.016199 -0.005322 -0.013103 8.28029 7.98159 4.55057 0.000551 0.009101 -0.020904 1.35274 0.78249 4.54747 0.016061 0.014313 -0.006127 5.50821 7.98759 4.54067 -0.000156 0.032578 -0.055584 9.66951 0.78102 4.55378 0.011013 0.008439 -0.022511 6.91428 3.96840 6.79123 -0.017748 0.007043 -0.010030 5.51542 1.55677 6.84125 -0.024303 -0.005848 0.036830 4.12228 3.98951 6.89795 -0.059826 0.018964 0.130081 8.28792 1.56863 6.85578 0.004800 -0.017198 0.028999 5.52712 6.40343 6.81780 -0.030851 0.030259 -0.000497 15.21247 8.77848 6.84685 0.000664 0.019015 0.032010 13.81278 6.39129 6.82899 -0.002338 0.024977 0.038041 12.44137 8.77437 6.84400 -0.005846 0.005859 0.038818 2.73462 1.55785 6.84546 0.010853 0.021316 0.063342 12.42463 3.97474 6.84569 0.003556 0.009939 0.057662 11.05377 1.57238 6.84666 0.007881 0.005545 0.041506 9.67633 3.97386 6.85037 0.017166 0.005582 0.029786 9.66853 8.76831 6.84491 0.002121 0.016850 0.041503 8.29162 6.37695 6.86428 0.036123 0.035044 0.002897 6.89947 8.77390 6.84359 0.010591 0.027457 0.033413 11.04991 6.37429 6.84728 0.006885 0.012348 0.041661 7.59785 3.54435 9.42814 -0.011566 -0.240905 -0.272682 7.56998 5.07473 9.18268 -0.556238 -0.389757 0.095745 5.35766 4.37279 9.36181 -0.409854 0.048993 -0.177369 4.15745 5.39316 9.31643 -0.080844 0.022990 -0.090659 6.97613 4.29959 9.42652 0.941415 0.305485 -0.219373 4.37001 4.44598 9.20259 -0.025337 -0.306882 0.093463 8.67612 4.32955 11.60239 0.917181 -0.420979 0.114065 6.56484 5.52593 11.93542 0.050961 -0.896206 0.385709 7.27546 4.24283 11.92206 -0.863275 1.569036 0.218078 ----------------------------------------------------------------------------------- total drift: 0.000364 0.000426 -0.002586 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2713969600 eV energy without entropy= -455.2726225374 energy(sigma->0) = -455.27180549 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.201 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.790 6 0.375 0.212 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.375 0.213 7.202 7.791 9 0.375 0.213 7.204 7.792 10 0.375 0.213 7.203 7.790 11 0.375 0.213 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.791 14 0.375 0.213 7.202 7.791 15 0.375 0.213 7.202 7.790 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.835 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.197 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 7.836 25 0.365 0.273 7.197 7.836 26 0.366 0.273 7.197 7.836 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.199 7.837 29 0.366 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.272 7.200 7.837 32 0.365 0.273 7.195 7.834 33 0.366 0.276 7.195 7.838 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.837 39 0.366 0.274 7.199 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.276 7.197 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.200 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.371 0.227 7.212 7.810 50 0.374 0.213 7.210 7.798 51 0.352 0.226 7.181 7.760 52 0.376 0.216 7.206 7.798 53 0.377 0.217 7.217 7.811 54 0.376 0.216 7.202 7.794 55 0.377 0.217 7.210 7.804 56 0.376 0.217 7.200 7.794 57 0.374 0.213 7.207 7.794 58 0.375 0.214 7.206 7.795 59 0.376 0.216 7.201 7.793 60 0.377 0.218 7.205 7.800 61 0.377 0.217 7.200 7.793 62 0.378 0.218 7.208 7.805 63 0.377 0.218 7.200 7.794 64 0.377 0.217 7.200 7.794 65 1.162 0.631 0.356 2.149 66 1.117 0.595 0.329 2.041 67 1.143 0.718 0.342 2.203 68 1.172 0.626 0.350 2.148 69 0.148 0.641 0.000 0.789 70 0.147 0.639 0.000 0.786 71 0.155 0.626 0.000 0.780 72 0.155 0.621 0.000 0.777 73 0.521 0.698 0.109 1.328 -------------------------------------------------- tot 29.41 21.44 462.32 513.17 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): 4751.464 User time (sec): 4551.488 System time (sec): 199.976 Elapsed time (sec): 4754.532 Maximum memory used (kb): 203284. Average memory used (kb): N/A Minor page faults: 491359 Major page faults: 8 Voluntary context switches: 3162